Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_IR.com Output=Isavuconazole_GALJUC_2113413_APF_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-78764.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 78766. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ultrafine EmpiricalDispersion=PFD ---------------------------------------------------------------------- 1/6=500,7=1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-43,75=-5,124=11/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-43,75=-5,124=11/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.95965 7.96948 6.67737 F -2.04413 10.78924 2.78917 F 2.35024 9.42348 -0.07997 O 1.08785 8.44103 4.42948 N 1.11741 11.18398 5.11071 N 2.07151 10.90407 6.02363 N 2.76451 12.54692 4.6268 N -0.47803 7.38176 6.48776 N 3.75422 4.21568 11.99903 C 3.03324 11.74652 5.6903 C 1.5511 12.16025 4.2869 C -0.11622 10.43758 5.09387 C -0.05796 9.19763 4.15768 C -1.34483 8.32743 4.36299 C -1.34004 7.09809 3.44506 C -1.46086 7.88507 5.79564 C -2.17893 7.28137 8.04204 C -0.85686 7.03939 7.7678 C 2.97668 4.70011 11.28344 C 0.12938 6.45103 8.68481 C -0.10021 6.40002 10.06696 C 0.82711 5.82598 10.92086 C 2.01691 5.29356 10.40476 C 2.26126 5.34963 9.02639 C 1.32529 5.92306 8.17986 C 0.04504 9.65652 2.70722 C 1.16455 9.32356 1.94347 C 1.26482 9.75939 0.63043 C 0.28087 10.52981 0.0289 C -0.84029 10.87065 0.77878 C -0.93756 10.43314 2.08963 H 3.96258 11.7889 6.24163 H 0.95554 12.55155 3.4736 H 0.96974 8.05624 5.31655 H -2.21369 8.94857 4.12519 H -2.72907 7.07155 8.94782 H -1.00415 6.83212 10.48477 H 0.64412 5.79369 11.98967 H 3.18365 4.94066 8.62777 H 1.51011 5.9618 7.11218 H 1.95332 8.72954 2.38777 H 0.39597 10.8527 -0.99965 H -1.64184 11.47043 0.36159 H -0.93334 11.0981 4.79606 H -0.28631 10.11222 6.12213 H -0.44355 6.50103 3.6252 H -2.22004 6.47621 3.6304 H -1.3488 7.40229 2.39551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.741 estimate D2E/DX2 ! ! R2 R(1,17) 1.7162 estimate D2E/DX2 ! ! R3 R(2,31) 1.3567 estimate D2E/DX2 ! ! R4 R(3,28) 1.34 estimate D2E/DX2 ! ! R5 R(4,13) 1.3997 estimate D2E/DX2 ! ! R6 R(4,34) 0.9741 estimate D2E/DX2 ! ! R7 R(5,6) 1.3498 estimate D2E/DX2 ! ! R8 R(5,11) 1.349 estimate D2E/DX2 ! ! R9 R(5,12) 1.442 estimate D2E/DX2 ! ! R10 R(6,10) 1.3213 estimate D2E/DX2 ! ! R11 R(7,10) 1.3579 estimate D2E/DX2 ! ! R12 R(7,11) 1.3181 estimate D2E/DX2 ! ! R13 R(8,16) 1.3032 estimate D2E/DX2 ! ! R14 R(8,18) 1.3781 estimate D2E/DX2 ! ! R15 R(9,19) 1.1625 estimate D2E/DX2 ! ! R16 R(10,32) 1.0814 estimate D2E/DX2 ! ! R17 R(11,33) 1.0813 estimate D2E/DX2 ! ! R18 R(12,13) 1.5548 estimate D2E/DX2 ! ! R19 R(12,44) 1.0921 estimate D2E/DX2 ! ! R20 R(12,45) 1.0918 estimate D2E/DX2 ! ! R21 R(13,14) 1.567 estimate D2E/DX2 ! ! R22 R(13,26) 1.5248 estimate D2E/DX2 ! ! R23 R(14,15) 1.5342 estimate D2E/DX2 ! ! R24 R(14,16) 1.5039 estimate D2E/DX2 ! ! R25 R(14,35) 1.0942 estimate D2E/DX2 ! ! R26 R(15,46) 1.0921 estimate D2E/DX2 ! ! R27 R(15,47) 1.0934 estimate D2E/DX2 ! ! R28 R(15,48) 1.0928 estimate D2E/DX2 ! ! R29 R(17,18) 1.3717 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4696 estimate D2E/DX2 ! ! R32 R(19,23) 1.4302 estimate D2E/DX2 ! ! R33 R(20,21) 1.402 estimate D2E/DX2 ! ! R34 R(20,25) 1.4014 estimate D2E/DX2 ! ! R35 R(21,22) 1.3851 estimate D2E/DX2 ! ! R36 R(21,37) 1.0855 estimate D2E/DX2 ! ! R37 R(22,23) 1.402 estimate D2E/DX2 ! ! R38 R(22,38) 1.0848 estimate D2E/DX2 ! ! R39 R(23,24) 1.401 estimate D2E/DX2 ! ! R40 R(24,25) 1.3862 estimate D2E/DX2 ! ! R41 R(24,39) 1.0849 estimate D2E/DX2 ! ! R42 R(25,40) 1.0843 estimate D2E/DX2 ! ! R43 R(26,27) 1.3955 estimate D2E/DX2 ! ! R44 R(26,31) 1.3964 estimate D2E/DX2 ! ! R45 R(27,28) 1.3871 estimate D2E/DX2 ! ! R46 R(27,41) 1.0828 estimate D2E/DX2 ! ! R47 R(28,29) 1.3869 estimate D2E/DX2 ! ! R48 R(29,30) 1.3912 estimate D2E/DX2 ! ! R49 R(29,42) 1.0842 estimate D2E/DX2 ! ! R50 R(30,31) 1.3854 estimate D2E/DX2 ! ! R51 R(30,43) 1.0846 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.5217 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.9236 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6234 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3485 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.98 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2191 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.1941 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.4532 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4273 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.4603 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.1108 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.535 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9648 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.4992 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.8169 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.2824 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.0535 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.2539 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.5887 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.6928 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1715 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.2823 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.9834 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.464 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.5913 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.3187 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.347 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.5816 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9623 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.5428 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1046 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.2252 estimate D2E/DX2 ! ! A33 A(14,15,46) 109.9949 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.598 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.5828 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7706 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.4935 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.3415 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.5163 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.3195 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.1498 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.4994 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.8575 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.621 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.0047 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6403 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.3469 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3192 estimate D2E/DX2 ! ! A49 A(18,20,25) 119.913 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.7674 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.876 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0871 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0243 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.9087 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4492 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6393 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.0628 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.2667 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.6703 estimate D2E/DX2 ! ! A60 A(23,24,25) 119.9752 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6506 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.374 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.7983 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.1319 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0686 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.1979 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.7202 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0728 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0717 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.3869 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.5401 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7914 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.9451 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.2635 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.297 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.105 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.598 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2904 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.5833 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1262 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.4622 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5331 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.0045 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8918 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1736 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.029 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.6413 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.4206 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.0086 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 67.8741 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.0709 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -173.0672 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.2428 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 177.963 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.3579 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.9876 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -177.7902 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.5553 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.4008 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 145.5694 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.5693 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 85.7965 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -37.2334 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -154.2334 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.0596 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.4933 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1455 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6901 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.2946 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.934 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3744 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.0166 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.7175 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.7469 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.9676 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.4013 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.4873 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.4548 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.1115 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9999 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -67.9469 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 53.4867 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5981 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.3273 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.7049 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.0704 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.3059 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.6619 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.5628 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 58.636 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.3318 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.1071 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.5163 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.6136 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9171 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -60.953 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.4892 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.6406 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.2565 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.426 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.5586 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.3751 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.7944 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.8098 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.3201 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.5104 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.5049 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 134.9046 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.5687 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -102.0097 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 76.517 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 16.8405 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.6328 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.7244 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.6771 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.5496 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.4031 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 163.6983 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -16.5132 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -17.4025 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 162.386 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.0604 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.2413 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.7305 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 177.9678 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2356 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3684 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.5583 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8377 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3664 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.761 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.3455 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 1.049 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9985 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1789 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.599 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.2206 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8323 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0343 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.3484 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.785 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.025 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6253 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8406 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2403 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.029 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5601 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0966 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.4925 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8485 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 178.9682 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7518 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0649 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.926 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0642 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4897 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5201 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9963 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0987 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0062 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9112 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0393 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9704 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9429 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.1261 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8232 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0032 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.244 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9359 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 288 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.959646 7.969480 6.677371 2 9 0 -2.044133 10.789240 2.789174 3 9 0 2.350242 9.423477 -0.079974 4 8 0 1.087854 8.441033 4.429476 5 7 0 1.117407 11.183984 5.110705 6 7 0 2.071507 10.904073 6.023625 7 7 0 2.764510 12.546919 4.626802 8 7 0 -0.478031 7.381756 6.487757 9 7 0 3.754222 4.215685 11.999031 10 6 0 3.033236 11.746518 5.690301 11 6 0 1.551101 12.160246 4.286905 12 6 0 -0.116221 10.437579 5.093873 13 6 0 -0.057962 9.197634 4.157675 14 6 0 -1.344830 8.327431 4.362995 15 6 0 -1.340043 7.098094 3.445058 16 6 0 -1.460863 7.885066 5.795637 17 6 0 -2.178925 7.281368 8.042043 18 6 0 -0.856863 7.039393 7.767801 19 6 0 2.976681 4.700113 11.283435 20 6 0 0.129383 6.451027 8.684813 21 6 0 -0.100214 6.400016 10.066964 22 6 0 0.827106 5.825978 10.920863 23 6 0 2.016910 5.293556 10.404763 24 6 0 2.261258 5.349625 9.026389 25 6 0 1.325285 5.923059 8.179863 26 6 0 0.045035 9.656520 2.707220 27 6 0 1.164549 9.323555 1.943465 28 6 0 1.264815 9.759387 0.630431 29 6 0 0.280865 10.529806 0.028895 30 6 0 -0.840286 10.870654 0.778783 31 6 0 -0.937560 10.433136 2.089632 32 1 0 3.962577 11.788905 6.241627 33 1 0 0.955541 12.551551 3.473598 34 1 0 0.969744 8.056242 5.316547 35 1 0 -2.213691 8.948567 4.125187 36 1 0 -2.729067 7.071552 8.947818 37 1 0 -1.004147 6.832124 10.484771 38 1 0 0.644120 5.793692 11.989672 39 1 0 3.183648 4.940664 8.627765 40 1 0 1.510113 5.961799 7.112182 41 1 0 1.953319 8.729541 2.387773 42 1 0 0.395970 10.852695 -0.999653 43 1 0 -1.641836 11.470431 0.361592 44 1 0 -0.933338 11.098095 4.796062 45 1 0 -0.286310 10.112217 6.122133 46 1 0 -0.443547 6.501034 3.625201 47 1 0 -2.220043 6.476208 3.630397 48 1 0 -1.348801 7.402287 2.395513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.889508 0.000000 3 F 8.716119 5.422901 0.000000 4 O 4.653778 4.244291 4.784763 0.000000 5 N 5.423084 3.942165 5.618044 2.826434 0.000000 6 N 5.861034 5.235776 6.286794 3.094422 1.349844 7 N 7.610765 5.439610 5.664031 4.439416 2.191963 8 N 2.557301 5.267176 7.436588 2.794742 4.347256 9 N 9.353452 12.714323 13.228553 9.069799 10.146872 10 C 7.152269 5.925588 6.257721 4.037378 2.079129 11 C 6.604823 4.128991 5.215186 3.750663 1.349009 12 C 4.084611 3.025252 5.820699 2.424338 1.441958 13 C 4.034476 2.889789 4.879357 1.399720 2.497067 14 C 2.844661 3.004404 5.881738 2.436242 3.844682 15 C 3.718908 3.814510 5.608160 2.944019 5.050538 16 C 1.740957 4.220575 7.170358 2.944733 4.242578 17 C 1.716203 6.317908 9.543015 5.006726 5.889733 18 C 2.544758 6.344895 8.806642 4.109858 5.304294 19 C 8.194179 11.594762 12.321918 8.033611 9.143308 20 C 3.984674 7.635629 9.517834 4.794443 6.012597 21 C 4.704137 8.718391 10.867677 6.112162 6.995245 22 C 6.077937 9.949992 11.673918 7.003186 7.908884 23 C 6.769057 10.231902 11.273734 6.817170 7.970778 24 C 6.295980 9.328915 9.976474 5.662622 7.119039 25 C 4.980558 8.005762 9.029306 4.523491 6.094282 26 C 5.257025 2.377897 3.624464 2.351818 3.043003 27 C 6.422801 3.627547 2.347373 2.639124 3.673531 28 C 7.590476 4.082880 1.340023 4.025185 4.703622 29 C 7.826775 3.618295 2.349072 4.937542 5.191584 30 C 6.906652 2.344685 3.607112 4.790443 4.764062 31 C 5.586214 1.356714 4.066478 3.680441 3.730086 32 H 7.918021 6.999952 6.939561 4.770343 3.120882 33 H 6.825557 3.545733 4.935374 4.222270 2.139289 34 H 4.159264 4.789608 5.735638 0.974120 3.137984 35 H 2.833497 2.280736 6.224018 3.354159 4.130926 36 H 2.452421 7.226288 10.622239 6.071225 6.814022 37 H 4.428753 8.715650 11.383359 6.605426 7.233275 38 H 6.778033 10.808856 12.718591 8.022585 8.752110 39 H 7.121645 9.778787 9.829288 5.854107 7.457755 40 H 4.919206 7.390890 8.025967 3.677202 5.606366 41 H 6.566245 4.514765 2.594007 2.236251 3.759973 42 H 8.860575 4.507032 2.589914 5.980824 6.161712 43 H 7.340459 2.553237 4.507958 5.759873 5.499959 44 H 4.175342 2.314488 6.112444 3.358509 2.076519 45 H 3.470783 3.828435 6.774356 2.747048 2.035213 46 H 4.219340 4.652905 5.484000 2.599162 5.154932 47 H 3.472884 4.397823 6.583369 3.929535 5.957603 48 H 4.609863 3.479929 4.888370 3.339654 5.268366 6 7 8 9 10 6 N 0.000000 7 N 2.265019 0.000000 8 N 4.372903 6.376216 0.000000 9 N 9.125324 11.168650 7.636106 0.000000 10 C 1.321265 1.357897 5.658275 9.850550 0.000000 11 C 2.205672 1.318107 5.638714 11.289228 2.082646 12 C 2.422439 3.600845 3.378146 10.068441 3.462387 13 C 3.305804 4.405013 2.983815 10.041884 4.289669 14 C 4.590004 5.895791 2.481986 10.060608 5.711336 15 C 5.724784 6.923407 3.175145 10.364858 6.765688 16 C 4.652313 6.399439 1.303192 8.896267 5.926114 17 C 5.938365 7.989208 2.306279 7.762628 7.254990 18 C 5.152985 7.301579 1.378129 6.865766 6.450264 19 C 8.183768 10.292140 6.490360 1.162462 8.996564 20 C 5.539259 7.782753 2.462166 5.396318 6.741045 21 C 6.430513 8.694045 3.730587 4.833308 7.586750 22 C 7.163695 9.409558 4.876090 3.510484 8.202352 23 C 7.118655 9.303495 5.091979 2.592634 8.056041 24 C 6.317000 8.450483 4.251813 3.514450 7.255734 25 C 5.478751 7.653178 2.871057 4.837448 6.559550 26 C 4.081852 4.408486 4.443041 11.388525 4.711285 27 C 4.468592 4.488903 5.207614 11.571999 4.837512 28 C 5.572037 5.098078 6.557355 12.890882 5.716493 29 C 6.267636 5.601606 7.225167 13.971989 6.411509 30 C 5.999002 5.532781 6.700449 13.830838 6.316195 31 C 4.975195 4.960910 5.372671 12.604194 5.518787 32 H 2.099190 2.148862 6.261193 9.515502 1.081403 33 H 3.234533 2.145290 6.153622 12.247542 3.143035 34 H 3.134323 4.884989 1.980585 8.195047 4.244506 35 H 5.078483 6.162973 3.324026 10.955071 6.148850 36 H 6.803281 8.878638 3.348924 7.713554 8.103756 37 H 6.778071 9.009853 4.068785 5.637447 7.964840 38 H 7.984181 10.213422 5.835430 3.487539 8.990333 39 H 6.601564 8.604563 4.893512 3.495223 7.414241 40 H 5.091777 7.149436 2.521686 5.653869 6.148546 41 H 4.238157 4.499295 4.953570 10.770071 4.601637 42 H 7.220561 6.335406 8.298952 14.976433 7.246349 43 H 6.794726 6.226293 7.456648 14.736986 7.094199 44 H 3.251715 3.975150 4.108566 11.010157 4.117502 45 H 2.489185 4.179867 2.761495 9.253806 3.725158 46 H 5.609339 6.917193 2.995177 9.641842 6.623274 47 H 6.614449 7.917836 3.466862 10.527860 7.721160 48 H 6.092964 6.954511 4.183912 11.332380 6.995014 11 12 13 14 15 11 C 0.000000 12 C 2.529573 0.000000 13 C 3.373849 1.554775 0.000000 14 C 4.804443 2.548801 1.566984 0.000000 15 C 5.890060 3.920267 2.561176 1.534243 0.000000 16 C 5.442919 2.969151 2.524656 1.503866 2.481762 17 C 7.198445 4.786243 4.822746 3.914761 4.676493 18 C 6.643648 4.387039 4.281268 3.672854 4.350059 19 C 10.326534 8.988617 8.956183 8.928907 9.264155 20 C 7.345615 5.371012 5.298483 4.936832 5.480232 21 C 8.325633 6.405763 6.538207 6.148110 6.773044 22 C 9.200898 7.490697 7.608687 7.347122 7.886855 23 C 9.208507 7.695244 7.653302 7.550408 7.934922 24 C 8.327760 6.855973 6.624978 6.604426 6.868607 25 C 7.355856 5.655278 5.367887 5.242042 5.559052 26 C 3.321488 2.516380 1.524797 2.537675 3.001398 27 C 3.699723 3.578616 2.532413 3.625379 3.671572 28 C 4.383593 4.721178 3.808774 4.774178 4.667964 29 C 4.733126 5.081357 4.351587 5.126184 5.106286 30 C 4.437195 4.396797 3.850706 4.423700 4.646610 31 C 3.742239 3.114495 2.564558 3.125387 3.622386 32 H 3.126348 4.447473 5.217497 6.609057 7.611983 33 H 1.081332 2.871035 3.569861 4.891413 5.916985 34 H 4.270947 2.626722 1.924043 2.517947 3.123401 35 H 4.951232 2.748616 2.170313 1.094204 2.156406 36 H 8.120268 5.745432 5.882219 4.951156 5.675426 37 H 8.563394 6.545953 6.820781 6.310955 7.052739 38 H 10.034353 8.348404 8.568542 8.279007 8.868416 39 H 8.580830 7.320765 6.972197 7.082765 7.209628 40 H 6.812093 5.172150 4.653880 4.615728 4.781459 41 H 3.941855 3.810954 2.719727 3.865357 3.824357 42 H 5.567020 6.129088 5.435376 6.177810 6.071756 43 H 5.106738 5.078264 4.699416 5.096851 5.358747 44 H 2.749517 1.092087 2.187595 2.834334 4.241536 45 H 3.307350 1.091838 2.178922 2.720385 4.166776 46 H 6.036816 4.214324 2.775582 2.166190 1.092079 47 H 6.852796 4.718081 3.515505 2.174793 1.093386 48 H 5.884299 4.244219 2.827499 2.174142 1.092774 16 17 18 19 20 16 C 0.000000 17 C 2.434421 0.000000 18 C 2.229217 1.371717 0.000000 19 C 7.742845 6.614361 5.703330 0.000000 20 C 3.596205 2.535923 1.469614 4.233868 0.000000 21 C 4.722391 3.032841 2.503492 3.719779 1.402019 22 C 5.978510 4.409307 3.774908 2.453508 2.424340 23 C 6.328892 5.209498 4.273182 1.430175 2.803699 24 C 5.542599 4.941234 3.763248 2.455189 2.423768 25 C 4.158921 3.760783 2.485511 3.722212 1.401394 26 C 3.865760 6.248814 5.768211 10.330149 6.783356 27 C 4.878654 7.248586 6.574678 10.578047 7.400592 28 C 6.133657 8.540018 7.927291 11.916931 8.781089 29 C 6.579026 8.989631 8.565517 12.958295 9.569969 30 C 5.870918 8.211570 7.970270 12.766853 9.109263 31 C 4.527801 6.848783 6.615558 11.520193 7.777659 32 H 6.697206 7.827990 6.936431 8.754587 7.011097 33 H 5.745168 7.646594 7.218648 11.257159 8.065711 34 H 2.483280 4.235903 3.221664 7.134084 3.824675 35 H 2.118534 4.257056 4.330654 9.809681 5.702446 36 H 3.493765 1.080327 2.213283 6.605633 2.936828 37 H 4.827552 2.747516 2.728842 4.585883 2.161012 38 H 6.868105 5.076075 4.650690 2.671241 3.408685 39 H 6.185623 5.880404 4.633566 2.674562 3.407783 40 H 3.776102 4.026774 2.682093 4.598046 2.149169 41 H 4.897276 7.151462 6.300669 9.819183 6.940539 42 H 7.643992 10.056676 9.642568 13.978147 10.641176 43 H 6.512790 8.765047 8.666153 13.654836 9.879658 44 H 3.406022 5.162876 5.030919 9.915061 6.151992 45 H 2.538971 3.909188 3.532138 8.159474 4.488256 46 H 2.767900 4.809257 4.197832 8.578451 5.092192 47 H 2.692489 4.484707 4.392442 9.419631 5.573828 48 H 3.436055 5.708505 5.406956 10.247278 6.530331 21 22 23 24 25 21 C 0.000000 22 C 1.385130 0.000000 23 C 2.412587 1.401951 0.000000 24 C 2.786156 2.423373 1.400987 0.000000 25 C 2.412610 2.787595 2.413462 1.386174 0.000000 26 C 8.049332 9.096627 9.065093 7.961965 6.747414 27 C 8.725706 9.640570 9.410684 8.195285 7.105059 28 C 10.109245 11.025257 10.772505 9.535775 8.468471 29 C 10.861087 11.876841 11.751204 10.569349 9.420786 30 C 10.334632 11.449486 11.485952 10.398285 9.162117 31 C 8.978030 10.115858 10.212031 9.175681 7.908993 32 H 7.757551 8.202617 7.956562 7.218983 6.717158 33 H 9.079013 10.035516 10.091880 9.187280 8.137724 34 H 5.143380 6.033472 5.883786 4.770400 3.588239 35 H 6.801956 8.073303 8.407744 7.549790 6.174014 36 H 2.935016 4.253320 5.273353 5.279635 4.283289 37 H 1.085530 2.134477 3.391221 3.871376 3.400772 38 H 2.149062 1.084841 2.155603 3.404905 3.872385 39 H 3.871014 3.405197 2.154886 1.084875 2.149239 40 H 3.393512 3.871821 3.397717 2.145499 1.084253 41 H 8.283336 9.083648 8.722509 7.455862 6.466767 42 H 11.939119 12.944206 12.790316 11.588123 10.460805 43 H 11.058027 12.225127 12.345262 11.303854 10.035064 44 H 7.109743 8.270887 8.593844 7.819592 6.582741 45 H 5.420033 6.529881 6.845819 6.132462 4.937665 46 H 6.451697 7.436191 7.312613 6.149353 4.920139 47 H 6.777085 7.928355 8.077281 7.104082 5.794218 48 H 7.836752 8.938731 8.939958 7.823967 6.541984 26 27 28 29 30 26 C 0.000000 27 C 1.395528 0.000000 28 C 2.410705 1.387105 0.000000 29 C 2.826954 2.429304 1.386921 0.000000 30 C 2.444746 2.787358 2.385031 1.391219 0.000000 31 C 1.396438 2.381470 2.726474 2.395943 1.385355 32 H 5.690890 5.690440 6.548464 7.330646 7.331667 33 H 3.130106 3.578400 3.996927 4.050755 3.648621 34 H 3.197587 3.608561 4.994743 5.878124 5.638123 35 H 2.759288 4.038940 4.997074 5.050023 4.096227 36 H 7.302244 8.324225 9.610124 10.028280 9.205097 37 H 8.340761 9.157750 10.527349 11.164652 10.513933 38 H 10.071954 10.661006 12.047587 12.869457 12.396090 39 H 8.194086 8.244171 9.532018 10.658575 10.628422 40 H 5.933052 6.175472 7.516312 8.517669 8.350639 41 H 2.145433 1.082784 2.150086 3.406224 3.870070 42 H 3.910869 3.404545 2.146483 1.084167 2.165984 43 H 3.411419 3.871330 3.383573 2.166158 1.084557 44 H 2.720039 3.960736 4.896580 4.952083 4.024788 45 H 3.461081 4.493133 5.717453 6.133809 5.425265 46 H 3.322423 3.657982 4.743839 5.448779 5.230017 47 H 4.012134 4.733771 5.650070 5.971349 5.417249 48 H 2.668615 3.195707 3.937312 4.247125 3.860307 31 32 33 34 35 31 C 0.000000 32 H 6.564184 0.000000 33 H 3.160202 4.157629 0.000000 34 H 4.438515 4.872945 4.858443 0.000000 35 H 2.824171 7.119910 4.842530 3.514234 0.000000 36 H 7.845028 8.622934 8.577518 5.276073 5.200631 37 H 9.135102 8.200140 9.257903 5.666149 6.810774 38 H 11.047033 8.943979 10.876082 7.053776 8.942620 39 H 9.481497 7.293750 9.458092 5.056912 8.091215 40 H 7.156114 6.381819 7.547958 2.811227 5.631131 41 H 3.368725 5.314980 4.096625 3.162035 4.520017 42 H 3.390872 8.126088 4.817593 6.931360 6.058054 43 H 2.134973 8.129310 4.195208 6.559620 4.566340 44 H 2.786925 5.151394 2.725676 3.625672 2.590337 45 H 4.097338 4.569311 3.808843 2.540408 3.009431 46 H 4.250111 7.363504 6.212020 2.697539 3.061668 47 H 4.435764 8.559676 6.857019 3.938826 2.521392 48 H 3.073878 7.889597 5.743447 3.786258 2.476043 36 37 38 39 40 36 H 0.000000 37 H 2.322692 0.000000 38 H 4.718495 2.461677 0.000000 39 H 6.293117 4.956180 4.298753 0.000000 40 H 4.750974 4.295733 4.956623 2.477989 0.000000 41 H 8.228478 8.826561 10.125694 7.403161 5.493348 42 H 11.091216 12.248156 13.941939 11.636599 9.537507 43 H 9.708526 11.153443 13.140137 11.586750 9.265542 44 H 6.055970 7.110902 9.075962 8.339393 6.141368 45 H 4.816347 5.505171 7.344615 6.712955 4.629611 46 H 5.820597 6.890399 8.464498 6.373142 4.033187 47 H 5.374803 6.970475 8.862660 7.518741 5.128500 48 H 6.704269 8.116648 9.930116 8.089725 5.700470 41 42 43 44 45 41 H 0.000000 42 H 4.290428 0.000000 43 H 4.954092 2.527299 0.000000 44 H 4.443275 5.951268 4.506121 0.000000 45 H 4.568717 7.192611 6.071740 1.774560 0.000000 46 H 3.498920 6.405546 6.064812 4.769044 4.393181 47 H 4.902915 6.887273 5.996805 4.937228 4.813381 48 H 3.558885 5.145551 4.557686 4.426538 4.728668 46 47 48 46 H 0.000000 47 H 1.776677 0.000000 48 H 1.773097 1.772463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2311067 0.0722297 0.0653795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5216047109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3119.4684841190 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24193231 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03102 -24.78072 -24.76124 -19.19747 -14.45723 Alpha occ. eigenvalues -- -14.40623 -14.38516 -14.37202 -14.35263 -10.31527 Alpha occ. eigenvalues -- -10.31274 -10.30860 -10.30616 -10.28357 -10.27386 Alpha occ. eigenvalues -- -10.27058 -10.27015 -10.26718 -10.26000 -10.25788 Alpha occ. eigenvalues -- -10.25414 -10.25150 -10.25048 -10.24876 -10.24646 Alpha occ. eigenvalues -- -10.24618 -10.24417 -10.24169 -10.24055 -10.23382 Alpha occ. eigenvalues -- -10.21943 -8.04765 -5.99412 -5.99044 -5.98768 Alpha occ. eigenvalues -- -1.26470 -1.25035 -1.09913 -1.06535 -1.02017 Alpha occ. eigenvalues -- -0.92848 -0.92136 -0.90561 -0.90462 -0.86369 Alpha occ. eigenvalues -- -0.85138 -0.84824 -0.82632 -0.80339 -0.79366 Alpha occ. eigenvalues -- -0.78096 -0.76281 -0.75825 -0.69644 -0.68613 Alpha occ. eigenvalues -- -0.67210 -0.65564 -0.65193 -0.63471 -0.62708 Alpha occ. eigenvalues -- -0.61903 -0.60612 -0.58528 -0.58286 -0.56615 Alpha occ. eigenvalues -- -0.55595 -0.55386 -0.54500 -0.53329 -0.51976 Alpha occ. eigenvalues -- -0.50877 -0.50204 -0.49873 -0.49121 -0.48148 Alpha occ. eigenvalues -- -0.48025 -0.47833 -0.46748 -0.46077 -0.45941 Alpha occ. eigenvalues -- -0.45682 -0.45457 -0.44732 -0.44350 -0.44088 Alpha occ. eigenvalues -- -0.42977 -0.42399 -0.42048 -0.41305 -0.40274 Alpha occ. eigenvalues -- -0.39972 -0.39818 -0.39551 -0.38794 -0.38295 Alpha occ. eigenvalues -- -0.37395 -0.36827 -0.36501 -0.36273 -0.35821 Alpha occ. eigenvalues -- -0.34115 -0.33174 -0.32524 -0.31599 -0.30491 Alpha occ. eigenvalues -- -0.29910 -0.29386 -0.29009 -0.28068 -0.27704 Alpha occ. eigenvalues -- -0.26357 -0.25820 -0.25147 Alpha virt. eigenvalues -- -0.07399 -0.04649 -0.02954 -0.02567 -0.00866 Alpha virt. eigenvalues -- -0.00541 0.01617 0.02535 0.03802 0.06552 Alpha virt. eigenvalues -- 0.06785 0.07717 0.09178 0.09744 0.09987 Alpha virt. eigenvalues -- 0.10785 0.11756 0.12501 0.13021 0.13341 Alpha virt. eigenvalues -- 0.14324 0.14414 0.15114 0.15354 0.16062 Alpha virt. eigenvalues -- 0.16305 0.16617 0.17030 0.17177 0.17580 Alpha virt. eigenvalues -- 0.17967 0.18641 0.18907 0.19838 0.20635 Alpha virt. eigenvalues -- 0.21549 0.22155 0.22633 0.23182 0.24010 Alpha virt. eigenvalues -- 0.25084 0.25431 0.25833 0.26337 0.27440 Alpha virt. eigenvalues -- 0.28042 0.29115 0.29622 0.30839 0.31891 Alpha virt. eigenvalues -- 0.32299 0.33023 0.33423 0.34246 0.35763 Alpha virt. eigenvalues -- 0.36026 0.37711 0.38138 0.39586 0.40454 Alpha virt. eigenvalues -- 0.42552 0.43475 0.43738 0.47019 0.47209 Alpha virt. eigenvalues -- 0.48205 0.48920 0.49586 0.50190 0.50935 Alpha virt. eigenvalues -- 0.51477 0.52299 0.52711 0.53241 0.53287 Alpha virt. eigenvalues -- 0.53655 0.54406 0.54733 0.55234 0.55783 Alpha virt. eigenvalues -- 0.56148 0.56822 0.57370 0.57428 0.57879 Alpha virt. eigenvalues -- 0.58050 0.58659 0.59176 0.59348 0.59679 Alpha virt. eigenvalues -- 0.60375 0.60724 0.60839 0.61637 0.62267 Alpha virt. eigenvalues -- 0.63417 0.63617 0.64807 0.65182 0.65500 Alpha virt. eigenvalues -- 0.65912 0.66901 0.67669 0.68149 0.68528 Alpha virt. eigenvalues -- 0.69435 0.70669 0.70887 0.71580 0.72679 Alpha virt. eigenvalues -- 0.73057 0.73318 0.74026 0.74582 0.76066 Alpha virt. eigenvalues -- 0.76317 0.77097 0.77741 0.78226 0.78440 Alpha virt. eigenvalues -- 0.78984 0.79333 0.80199 0.80884 0.81363 Alpha virt. eigenvalues -- 0.81642 0.81720 0.82258 0.83119 0.83492 Alpha virt. eigenvalues -- 0.83961 0.84431 0.84886 0.85033 0.85718 Alpha virt. eigenvalues -- 0.86616 0.87073 0.87590 0.87891 0.88373 Alpha virt. eigenvalues -- 0.88807 0.88961 0.89584 0.90605 0.91416 Alpha virt. eigenvalues -- 0.91937 0.92047 0.93311 0.93747 0.94184 Alpha virt. eigenvalues -- 0.95056 0.95616 0.96034 0.97285 0.97899 Alpha virt. eigenvalues -- 0.99483 1.00034 1.00957 1.01383 1.01693 Alpha virt. eigenvalues -- 1.02989 1.04535 1.06703 1.08024 1.09197 Alpha virt. eigenvalues -- 1.10071 1.10630 1.11400 1.11728 1.12694 Alpha virt. eigenvalues -- 1.13257 1.14593 1.16041 1.17113 1.17385 Alpha virt. eigenvalues -- 1.18268 1.19468 1.20077 1.20370 1.21536 Alpha virt. eigenvalues -- 1.22436 1.23230 1.24298 1.26116 1.26640 Alpha virt. eigenvalues -- 1.27616 1.28432 1.29550 1.30292 1.30814 Alpha virt. eigenvalues -- 1.32347 1.33721 1.34177 1.35241 1.35624 Alpha virt. eigenvalues -- 1.35946 1.36284 1.37051 1.37161 1.37405 Alpha virt. eigenvalues -- 1.37850 1.39098 1.39790 1.40595 1.42543 Alpha virt. eigenvalues -- 1.43079 1.43134 1.43966 1.45296 1.46371 Alpha virt. eigenvalues -- 1.46896 1.48195 1.48904 1.50019 1.50599 Alpha virt. eigenvalues -- 1.51084 1.52063 1.52777 1.53597 1.54580 Alpha virt. eigenvalues -- 1.55362 1.56249 1.59325 1.59813 1.62256 Alpha virt. eigenvalues -- 1.62715 1.65303 1.66729 1.67836 1.68826 Alpha virt. eigenvalues -- 1.69839 1.73209 1.74549 1.74898 1.75363 Alpha virt. eigenvalues -- 1.76555 1.76902 1.77465 1.78586 1.79417 Alpha virt. eigenvalues -- 1.79590 1.80049 1.81429 1.81675 1.82527 Alpha virt. eigenvalues -- 1.82687 1.83866 1.84636 1.85582 1.86136 Alpha virt. eigenvalues -- 1.86448 1.88032 1.88595 1.89243 1.90149 Alpha virt. eigenvalues -- 1.90980 1.91512 1.92607 1.93042 1.93261 Alpha virt. eigenvalues -- 1.93623 1.93858 1.94960 1.95282 1.95858 Alpha virt. eigenvalues -- 1.96394 1.96736 1.97176 1.97646 1.98363 Alpha virt. eigenvalues -- 1.99953 2.01003 2.02012 2.02932 2.04291 Alpha virt. eigenvalues -- 2.04623 2.05730 2.06270 2.06723 2.07602 Alpha virt. eigenvalues -- 2.08839 2.09480 2.09927 2.10523 2.10966 Alpha virt. eigenvalues -- 2.11609 2.12951 2.14274 2.14738 2.15963 Alpha virt. eigenvalues -- 2.16649 2.18101 2.20005 2.21894 2.22277 Alpha virt. eigenvalues -- 2.22584 2.23441 2.24841 2.25814 2.26386 Alpha virt. eigenvalues -- 2.26908 2.28089 2.28342 2.28980 2.30093 Alpha virt. eigenvalues -- 2.30544 2.31573 2.31893 2.32307 2.32839 Alpha virt. eigenvalues -- 2.34652 2.34818 2.35752 2.35955 2.36601 Alpha virt. eigenvalues -- 2.38541 2.39007 2.39577 2.40134 2.40700 Alpha virt. eigenvalues -- 2.40956 2.42627 2.43755 2.44023 2.45031 Alpha virt. eigenvalues -- 2.46994 2.47892 2.48477 2.49273 2.49577 Alpha virt. eigenvalues -- 2.50367 2.51438 2.52084 2.52739 2.53437 Alpha virt. eigenvalues -- 2.55499 2.55946 2.57069 2.57493 2.57919 Alpha virt. eigenvalues -- 2.58829 2.59475 2.62147 2.62584 2.63602 Alpha virt. eigenvalues -- 2.63889 2.64119 2.64943 2.65007 2.65285 Alpha virt. eigenvalues -- 2.66362 2.68492 2.68718 2.69519 2.70113 Alpha virt. eigenvalues -- 2.71471 2.72689 2.74238 2.75366 2.75595 Alpha virt. eigenvalues -- 2.77323 2.77752 2.79820 2.81302 2.82746 Alpha virt. eigenvalues -- 2.83616 2.83880 2.84615 2.86114 2.87605 Alpha virt. eigenvalues -- 2.89164 2.90785 2.91186 2.92891 2.94615 Alpha virt. eigenvalues -- 2.96412 2.97019 3.02012 3.03396 3.04740 Alpha virt. eigenvalues -- 3.05776 3.06816 3.08598 3.09104 3.12737 Alpha virt. eigenvalues -- 3.14085 3.17150 3.18520 3.19061 3.21493 Alpha virt. eigenvalues -- 3.22738 3.24697 3.27001 3.28990 3.33287 Alpha virt. eigenvalues -- 3.35703 3.36369 3.38105 3.39280 3.45010 Alpha virt. eigenvalues -- 3.46644 3.48122 3.49168 3.50224 3.51110 Alpha virt. eigenvalues -- 3.52078 3.57813 3.59099 3.78588 3.79457 Alpha virt. eigenvalues -- 3.83518 3.95211 4.05102 4.06697 4.06897 Alpha virt. eigenvalues -- 4.09797 4.11504 4.13039 4.15110 4.15468 Alpha virt. eigenvalues -- 4.19307 4.22830 4.25018 4.27475 4.31386 Alpha virt. eigenvalues -- 4.34804 4.38533 4.40483 4.42586 4.44287 Alpha virt. eigenvalues -- 4.45884 4.48217 4.53060 4.64020 4.64787 Alpha virt. eigenvalues -- 4.68379 4.75831 4.86858 4.91229 5.32099 Alpha virt. eigenvalues -- 5.75718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.315790 -0.000068 0.000000 -0.000423 -0.000012 -0.000004 2 F -0.000068 9.103008 0.000000 0.000018 -0.000019 -0.000001 3 F 0.000000 0.000000 9.076726 0.000000 -0.000000 -0.000000 4 O -0.000423 0.000018 0.000000 8.212350 -0.002713 0.002760 5 N -0.000012 -0.000019 -0.000000 -0.002713 6.753498 0.280766 6 N -0.000004 -0.000001 -0.000000 0.002760 0.280766 6.788949 7 N -0.000000 -0.000000 0.000000 -0.000056 -0.076416 -0.063015 8 N -0.081343 -0.000000 0.000000 -0.014581 -0.000028 -0.000031 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000309 -0.114709 0.461477 11 C 0.000000 0.000004 -0.000001 0.000755 0.358652 -0.107180 12 C 0.001425 -0.006791 0.000000 -0.059746 0.250194 -0.056323 13 C 0.001296 0.001875 -0.000032 0.236615 -0.054304 -0.002578 14 C -0.059752 -0.007453 0.000000 -0.047739 0.004060 -0.000012 15 C 0.000676 -0.000107 -0.000000 -0.005970 -0.000092 0.000000 16 C 0.304707 0.000270 -0.000000 -0.010988 0.000062 -0.000057 17 C 0.311418 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.085030 0.000000 0.000000 0.000513 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003223 0.000000 0.000000 0.000082 -0.000000 -0.000005 21 C 0.000258 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000059 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000226 -0.060991 0.003596 -0.051272 -0.003284 0.000036 27 C 0.000003 0.002885 -0.038095 -0.008585 0.000958 0.000020 28 C 0.000000 -0.000060 0.290790 0.000747 -0.000013 0.000001 29 C 0.000000 0.002952 -0.043399 -0.000009 0.000011 0.000000 30 C -0.000001 -0.042969 0.003352 -0.000060 -0.000007 0.000000 31 C -0.000026 0.278409 0.000117 0.003041 -0.001001 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005690 -0.051399 33 H -0.000000 -0.000087 -0.000000 0.000026 -0.047617 0.002994 34 H 0.000968 0.000002 0.000000 0.286351 -0.000727 0.003078 35 H -0.001702 0.016312 -0.000000 0.003536 -0.000000 -0.000002 36 H -0.030380 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000062 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000044 0.000000 0.000000 0.000125 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000804 0.014893 -0.000040 0.000007 42 H -0.000000 -0.000019 -0.000900 0.000000 0.000000 0.000000 43 H 0.000000 0.000061 -0.000019 0.000000 0.000000 0.000000 44 H 0.000137 0.014598 -0.000000 0.003391 -0.033674 0.003031 45 H -0.000865 0.000125 -0.000000 -0.002159 -0.032976 0.006241 46 H 0.000119 -0.000005 0.000000 0.012165 -0.000002 -0.000000 47 H 0.002764 -0.000002 0.000000 0.000166 0.000001 -0.000000 48 H -0.000255 0.000048 -0.000000 0.000046 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081343 -0.000000 -0.000000 0.000000 0.001425 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006791 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000056 -0.014581 0.000000 0.000309 0.000755 -0.059746 5 N -0.076416 -0.000028 -0.000000 -0.114709 0.358652 0.250194 6 N -0.063015 -0.000031 -0.000000 0.461477 -0.107180 -0.056323 7 N 6.720531 0.000000 0.000000 0.450589 0.512452 0.005905 8 N 0.000000 6.957159 -0.000000 0.000001 -0.000003 -0.005393 9 N 0.000000 -0.000000 6.708424 -0.000000 -0.000000 0.000000 10 C 0.450589 0.000001 -0.000000 4.712325 -0.125288 0.009577 11 C 0.512452 -0.000003 -0.000000 -0.125288 4.725967 -0.038274 12 C 0.005905 -0.005393 0.000000 0.009577 -0.038274 5.087197 13 C -0.000017 -0.002730 0.000000 0.000238 -0.003825 0.329963 14 C -0.000000 -0.061080 0.000000 0.000005 0.000110 -0.071151 15 C 0.000000 -0.005024 -0.000000 -0.000000 -0.000000 0.005163 16 C -0.000000 0.403025 0.000000 0.000001 -0.000010 -0.007969 17 C 0.000000 -0.102789 -0.000000 0.000000 0.000000 -0.000083 18 C 0.000000 0.424217 -0.000000 -0.000000 -0.000000 0.000028 19 C -0.000000 -0.000000 0.866288 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.063744 0.000012 -0.000000 -0.000000 0.000025 21 C -0.000000 0.004628 -0.000080 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000119 -0.000142 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000009 -0.094443 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000598 -0.000085 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.006931 -0.000080 0.000000 0.000000 -0.000004 26 C -0.000191 0.000030 0.000000 -0.000051 0.003229 -0.069531 27 C -0.000182 -0.000002 -0.000000 0.000047 0.001873 0.000269 28 C -0.000018 0.000000 0.000000 0.000002 0.000003 -0.000001 29 C -0.000001 -0.000000 0.000000 -0.000000 -0.000071 0.000000 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000325 -0.000062 31 C 0.000036 0.000004 0.000000 0.000001 -0.000217 -0.000730 32 H -0.043596 0.000000 0.000000 0.404391 0.006562 -0.000139 33 H -0.030180 -0.000000 -0.000000 0.006343 0.389339 0.002864 34 H 0.000006 0.047105 0.000000 0.000020 0.000069 -0.003321 35 H 0.000000 0.004176 -0.000000 -0.000000 -0.000003 -0.001029 36 H 0.000000 0.004259 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000016 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000563 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000525 0.000000 0.000000 -0.000000 40 H -0.000000 0.010127 -0.000000 -0.000000 -0.000000 0.000005 41 H 0.000006 0.000002 -0.000000 0.000029 -0.000038 0.000434 42 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000005 44 H 0.000105 0.000175 0.000000 -0.000211 -0.000504 0.364017 45 H -0.000183 0.001785 -0.000000 -0.000107 0.004152 0.376457 46 H 0.000000 0.004396 -0.000000 -0.000000 -0.000000 0.000453 47 H 0.000000 -0.000305 0.000000 -0.000000 -0.000000 -0.000069 48 H -0.000000 0.000110 -0.000000 -0.000000 0.000000 0.000064 13 14 15 16 17 18 1 S 0.001296 -0.059752 0.000676 0.304707 0.311418 -0.085030 2 F 0.001875 -0.007453 -0.000107 0.000270 -0.000000 0.000000 3 F -0.000032 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.236615 -0.047739 -0.005970 -0.010988 -0.000040 0.000513 5 N -0.054304 0.004060 -0.000092 0.000062 0.000000 -0.000001 6 N -0.002578 -0.000012 0.000000 -0.000057 0.000001 -0.000002 7 N -0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000000 8 N -0.002730 -0.061080 -0.005024 0.403025 -0.102789 0.424217 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000238 0.000005 -0.000000 0.000001 0.000000 -0.000000 11 C -0.003825 0.000110 -0.000000 -0.000010 0.000000 -0.000000 12 C 0.329963 -0.071151 0.005163 -0.007969 -0.000083 0.000028 13 C 4.938486 0.321207 -0.043406 -0.031173 -0.000043 0.000316 14 C 0.321207 5.221177 0.348474 0.316348 0.002673 0.005014 15 C -0.043406 0.348474 5.026021 -0.060254 -0.000016 0.000055 16 C -0.031173 0.316348 -0.060254 5.176798 -0.064205 -0.062290 17 C -0.000043 0.002673 -0.000016 -0.064205 5.453127 0.507960 18 C 0.000316 0.005014 0.000055 -0.062290 0.507960 4.680825 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 20 C -0.000022 -0.000084 0.000007 0.013194 -0.073106 0.354770 21 C -0.000000 0.000003 -0.000000 -0.000084 -0.018143 -0.045624 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000177 0.006352 23 C -0.000000 0.000000 0.000000 0.000001 0.000000 0.000565 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000192 0.006734 25 C 0.000006 -0.000026 -0.000004 -0.000095 0.010223 -0.042957 26 C 0.291785 -0.051651 -0.010585 0.006325 0.000000 0.000008 27 C -0.036956 0.000749 0.000993 -0.000108 -0.000000 -0.000000 28 C 0.004894 -0.000013 -0.000000 0.000001 0.000000 -0.000000 29 C -0.000151 0.000017 0.000013 0.000000 -0.000000 0.000000 30 C 0.006436 -0.000187 -0.000119 -0.000001 0.000000 0.000000 31 C -0.055493 -0.004526 -0.002134 0.000156 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000286 0.000011 0.000000 0.000000 -0.000000 -0.000000 34 H -0.027927 -0.007350 0.000347 -0.005791 0.000403 0.000506 35 H -0.028410 0.367447 -0.034257 -0.037977 0.000033 0.000029 36 H 0.000001 -0.000044 0.000001 0.002399 0.363506 -0.006403 37 H 0.000000 0.000000 -0.000000 -0.000006 0.004855 -0.010276 38 H 0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000167 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000158 40 H -0.000027 -0.000003 0.000001 -0.000222 0.000379 -0.011238 41 H -0.013912 0.000433 0.000038 -0.000008 0.000000 -0.000000 42 H 0.000007 -0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H -0.000132 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.033656 0.001744 -0.000145 0.000343 0.000001 -0.000013 45 H -0.035289 -0.010101 0.000047 0.005926 -0.000156 0.000686 46 H -0.006795 -0.033843 0.387158 -0.009064 -0.000003 0.000041 47 H 0.004693 -0.031401 0.382780 -0.003875 -0.000105 -0.000031 48 H -0.008491 -0.030275 0.383261 0.005829 0.000001 0.000000 19 20 21 22 23 24 1 S -0.000000 0.003223 0.000258 0.000002 -0.000001 0.000017 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000082 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000005 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.063744 0.004628 -0.000119 -0.000009 0.000598 9 N 0.866288 0.000012 -0.000080 -0.000142 -0.094443 -0.000085 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000025 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000022 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000084 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000007 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013194 -0.000084 0.000002 0.000001 -0.000017 17 C -0.000000 -0.073106 -0.018143 0.000177 0.000000 -0.000192 18 C -0.000001 0.354770 -0.045624 0.006352 0.000565 0.006734 19 C 4.715136 0.001084 0.005340 -0.041623 0.238450 -0.041491 20 C 0.001084 4.802334 0.543146 -0.029008 -0.021890 -0.030338 21 C 0.005340 0.543146 4.950851 0.506828 -0.039241 -0.048235 22 C -0.041623 -0.029008 0.506828 4.856055 0.542462 -0.032667 23 C 0.238450 -0.021890 -0.039241 0.542462 4.883346 0.539251 24 C -0.041491 -0.030338 -0.048235 -0.032667 0.539251 4.873361 25 C 0.005027 0.507063 -0.059877 -0.046573 -0.037412 0.490795 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000774 -0.000006 -0.000000 -0.000000 0.000021 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.005280 0.002614 0.000037 0.000001 0.000001 37 H -0.000211 -0.036934 0.370232 -0.033276 0.003464 0.000537 38 H -0.005470 0.002769 -0.030964 0.377432 -0.037349 0.004115 39 H -0.005630 0.002748 0.000529 0.004131 -0.038202 0.378640 40 H -0.000187 -0.036547 0.004621 0.000519 0.003410 -0.034429 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000027 -0.000001 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000005 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000059 -0.000226 0.000003 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060991 0.002885 -0.000060 0.002952 -0.042969 3 F -0.000000 0.003596 -0.038095 0.290790 -0.043399 0.003352 4 O -0.000106 -0.051272 -0.008585 0.000747 -0.000009 -0.000060 5 N 0.000000 -0.003284 0.000958 -0.000013 0.000011 -0.000007 6 N 0.000003 0.000036 0.000020 0.000001 0.000000 0.000000 7 N 0.000000 -0.000191 -0.000182 -0.000018 -0.000001 0.000004 8 N -0.006931 0.000030 -0.000002 0.000000 -0.000000 0.000000 9 N -0.000080 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000051 0.000047 0.000002 -0.000000 -0.000001 11 C 0.000000 0.003229 0.001873 0.000003 -0.000071 -0.000325 12 C -0.000004 -0.069531 0.000269 -0.000001 0.000000 -0.000062 13 C 0.000006 0.291785 -0.036956 0.004894 -0.000151 0.006436 14 C -0.000026 -0.051651 0.000749 -0.000013 0.000017 -0.000187 15 C -0.000004 -0.010585 0.000993 -0.000000 0.000013 -0.000119 16 C -0.000095 0.006325 -0.000108 0.000001 0.000000 -0.000001 17 C 0.010223 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.042957 0.000008 -0.000000 -0.000000 0.000000 0.000000 19 C 0.005027 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.507063 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.059877 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.046573 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.037412 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.490795 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.962868 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.247622 0.437976 -0.009765 -0.022450 -0.069551 27 C -0.000000 0.437976 5.127020 0.460978 -0.081980 -0.034347 28 C -0.000000 -0.009765 0.460978 4.500782 0.503508 -0.015001 29 C 0.000000 -0.022450 -0.081980 0.503508 5.068860 0.437314 30 C -0.000000 -0.069551 -0.034347 -0.015001 0.437314 5.035841 31 C -0.000000 0.426594 -0.032431 -0.039607 -0.031194 0.522643 32 H 0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000477 -0.000445 -0.000038 0.000097 0.000975 34 H 0.000402 0.006590 0.000230 -0.000005 0.000000 0.000003 35 H 0.000000 -0.008824 -0.000196 0.000008 -0.000017 0.000254 36 H -0.000159 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004790 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000543 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.030532 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.375746 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027603 0.369581 -0.034333 0.005258 -0.000161 42 H -0.000000 -0.000046 0.005562 -0.031011 0.371079 -0.032346 43 H 0.000000 0.005495 0.000205 0.002856 -0.029268 0.366079 44 H 0.000000 -0.008810 -0.000072 0.000006 -0.000012 0.000143 45 H -0.000002 0.005551 -0.000086 0.000001 -0.000000 0.000000 46 H -0.000010 -0.001787 0.000481 -0.000003 -0.000001 0.000004 47 H 0.000000 0.000049 0.000016 0.000001 -0.000000 0.000000 48 H 0.000000 0.007948 0.000151 -0.000094 -0.000019 -0.000045 31 32 33 34 35 36 1 S -0.000026 0.000000 -0.000000 0.000968 -0.001702 -0.030380 2 F 0.278409 -0.000000 -0.000087 0.000002 0.016312 0.000000 3 F 0.000117 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 O 0.003041 0.000003 0.000026 0.286351 0.003536 0.000000 5 N -0.001001 0.005690 -0.047617 -0.000727 -0.000000 0.000000 6 N -0.000010 -0.051399 0.002994 0.003078 -0.000002 0.000000 7 N 0.000036 -0.043596 -0.030180 0.000006 0.000000 0.000000 8 N 0.000004 0.000000 -0.000000 0.047105 0.004176 0.004259 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000001 0.404391 0.006343 0.000020 -0.000000 0.000000 11 C -0.000217 0.006562 0.389339 0.000069 -0.000003 0.000000 12 C -0.000730 -0.000139 0.002864 -0.003321 -0.001029 -0.000000 13 C -0.055493 0.000003 -0.000286 -0.027927 -0.028410 0.000001 14 C -0.004526 -0.000000 0.000011 -0.007350 0.367447 -0.000044 15 C -0.002134 0.000000 0.000000 0.000347 -0.034257 0.000001 16 C 0.000156 -0.000000 0.000000 -0.005791 -0.037977 0.002399 17 C 0.000000 -0.000000 -0.000000 0.000403 0.000033 0.363506 18 C 0.000000 0.000000 -0.000000 0.000506 0.000029 -0.006403 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000774 0.000003 -0.005280 21 C -0.000000 -0.000000 0.000000 -0.000006 -0.000000 0.002614 22 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000037 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000021 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000402 0.000000 -0.000159 26 C 0.426594 -0.000000 0.000477 0.006590 -0.008824 -0.000000 27 C -0.032431 0.000001 -0.000445 0.000230 -0.000196 0.000000 28 C -0.039607 0.000000 -0.000038 -0.000005 0.000008 -0.000000 29 C -0.031194 -0.000000 0.000097 0.000000 -0.000017 0.000000 30 C 0.522643 -0.000000 0.000975 0.000003 0.000254 -0.000000 31 C 4.633603 -0.000000 0.001906 -0.000130 0.000999 -0.000000 32 H -0.000000 0.533806 -0.000118 -0.000001 0.000000 -0.000000 33 H 0.001906 -0.000118 0.514890 -0.000003 -0.000001 -0.000000 34 H -0.000130 -0.000001 -0.000003 0.344562 -0.000005 -0.000003 35 H 0.000999 0.000000 -0.000001 -0.000005 0.565548 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.486421 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002277 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001184 0.000000 -0.000007 41 H 0.004585 0.000000 0.000004 -0.000240 -0.000024 0.000000 42 H 0.003526 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.030446 0.000000 0.000014 -0.000000 0.000002 0.000000 44 H -0.000505 0.000006 0.000872 0.000104 0.000795 0.000000 45 H 0.000098 -0.000022 -0.000123 0.002398 0.000204 -0.000002 46 H 0.000047 -0.000000 -0.000000 -0.000073 0.004853 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000041 -0.003234 0.000000 48 H 0.001351 -0.000000 0.000000 -0.000028 -0.003389 -0.000000 37 38 39 40 41 42 1 S -0.000062 -0.000000 -0.000000 0.000044 0.000000 -0.000000 2 F -0.000000 0.000000 -0.000000 0.000000 -0.000015 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000804 -0.000900 4 O 0.000000 -0.000000 -0.000000 0.000125 0.014893 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000040 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000007 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000006 -0.000000 8 N 0.000016 0.000001 -0.000001 0.010127 0.000002 0.000000 9 N -0.000000 0.000563 0.000525 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000029 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000038 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000434 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000027 -0.013912 0.000007 14 C 0.000000 0.000000 -0.000000 -0.000003 0.000433 -0.000000 15 C -0.000000 0.000000 -0.000000 0.000001 0.000038 -0.000000 16 C -0.000006 -0.000000 -0.000000 -0.000222 -0.000008 0.000000 17 C 0.004855 0.000002 0.000002 0.000379 0.000000 0.000000 18 C -0.010276 -0.000167 -0.000158 -0.011238 -0.000000 -0.000000 19 C -0.000211 -0.005470 -0.005630 -0.000187 -0.000000 0.000000 20 C -0.036934 0.002769 0.002748 -0.036547 -0.000000 -0.000000 21 C 0.370232 -0.030964 0.000529 0.004621 -0.000000 -0.000000 22 C -0.033276 0.377432 0.004131 0.000519 -0.000000 -0.000000 23 C 0.003464 -0.037349 -0.038202 0.003410 -0.000000 -0.000000 24 C 0.000537 0.004115 0.378640 -0.034429 0.000000 0.000000 25 C 0.004790 0.000543 -0.030532 0.375746 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.027603 -0.000046 27 C 0.000000 -0.000000 -0.000000 0.000000 0.369581 0.005562 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034333 -0.031011 29 C -0.000000 0.000000 0.000000 -0.000000 0.005258 0.371079 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000161 -0.032346 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004585 0.003526 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000004 0.000000 34 H -0.000000 0.000000 -0.000001 0.001184 -0.000240 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002277 -0.000001 0.000000 -0.000007 0.000000 -0.000000 37 H 0.565115 -0.004546 0.000016 -0.000146 0.000000 -0.000000 38 H -0.004546 0.535316 -0.000142 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000142 0.531656 -0.004218 0.000000 -0.000000 40 H -0.000146 0.000015 -0.004218 0.532170 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.496037 -0.000124 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000124 0.534081 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005196 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000025 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000017 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000072 0.000047 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000008 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000137 -0.000865 0.000119 0.002764 -0.000255 2 F 0.000061 0.014598 0.000125 -0.000005 -0.000002 0.000048 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003391 -0.002159 0.012165 0.000166 0.000046 5 N 0.000000 -0.033674 -0.032976 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003031 0.006241 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000105 -0.000183 0.000000 0.000000 -0.000000 8 N 0.000000 0.000175 0.001785 0.004396 -0.000305 0.000110 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000211 -0.000107 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000504 0.004152 -0.000000 -0.000000 0.000000 12 C 0.000005 0.364017 0.376457 0.000453 -0.000069 0.000064 13 C -0.000132 -0.033656 -0.035289 -0.006795 0.004693 -0.008491 14 C -0.000000 0.001744 -0.010101 -0.033843 -0.031401 -0.030275 15 C 0.000001 -0.000145 0.000047 0.387158 0.382780 0.383261 16 C -0.000000 0.000343 0.005926 -0.009064 -0.003875 0.005829 17 C 0.000000 0.000001 -0.000156 -0.000003 -0.000105 0.000001 18 C -0.000000 -0.000013 0.000686 0.000041 -0.000031 0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000027 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000002 -0.000010 0.000000 0.000000 26 C 0.005495 -0.008810 0.005551 -0.001787 0.000049 0.007948 27 C 0.000205 -0.000072 -0.000086 0.000481 0.000016 0.000151 28 C 0.002856 0.000006 0.000001 -0.000003 0.000001 -0.000094 29 C -0.029268 -0.000012 -0.000000 -0.000001 -0.000000 -0.000019 30 C 0.366079 0.000143 0.000000 0.000004 0.000000 -0.000045 31 C -0.030446 -0.000505 0.000098 0.000047 0.000072 0.001351 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000014 0.000872 -0.000123 -0.000000 0.000000 0.000000 34 H -0.000000 0.000104 0.002398 -0.000073 -0.000041 -0.000028 35 H 0.000002 0.000795 0.000204 0.004853 -0.003234 -0.003389 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000072 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000047 0.000002 -0.000008 42 H -0.005196 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.535458 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.549253 -0.021978 -0.000014 -0.000001 -0.000005 45 H -0.000000 -0.021978 0.524473 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000008 0.530576 -0.026669 -0.024228 47 H -0.000000 -0.000001 -0.000003 -0.026669 0.562710 -0.026938 48 H -0.000001 -0.000005 -0.000003 -0.024228 -0.026938 0.543792 Mulliken charges: 1 1 S 0.317242 2 F -0.301975 3 F -0.291332 4 O -0.573448 5 N -0.286257 6 N -0.268745 7 N -0.475777 8 N -0.517698 9 N -0.480982 10 C 0.195011 11 C 0.272574 12 C -0.113430 13 C 0.247836 14 C -0.172782 15 C -0.372923 16 C 0.058810 17 C -0.395884 18 C 0.275573 19 C 0.263288 20 C 0.067307 21 C -0.146795 22 C -0.110590 23 C 0.057598 24 C -0.106614 25 C -0.132758 26 C -0.046690 27 C -0.176508 28 C 0.365384 29 C -0.180537 30 C -0.177867 31 C 0.321262 32 H 0.144813 33 H 0.158085 34 H 0.352073 35 H 0.154873 36 H 0.180767 37 H 0.134156 38 H 0.157884 39 H 0.160638 40 H 0.158611 41 H 0.185985 42 H 0.155388 43 H 0.154875 44 H 0.160901 45 H 0.175964 46 H 0.162096 47 H 0.139420 48 H 0.151177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.317242 2 F -0.301975 3 F -0.291332 4 O -0.221374 5 N -0.286257 6 N -0.268745 7 N -0.475777 8 N -0.517698 9 N -0.480982 10 C 0.339824 11 C 0.430659 12 C 0.223436 13 C 0.247836 14 C -0.017909 15 C 0.079770 16 C 0.058810 17 C -0.215117 18 C 0.275573 19 C 0.263288 20 C 0.067307 21 C -0.012638 22 C 0.047294 23 C 0.057598 24 C 0.054023 25 C 0.025853 26 C -0.046690 27 C 0.009476 28 C 0.365384 29 C -0.025148 30 C -0.022992 31 C 0.321262 Electronic spatial extent (au): = 99927.1625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0476 Y= 0.2492 Z= -2.5804 Tot= 8.4548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.5489 YY= -197.0115 ZZ= -219.3654 XY= -66.3403 XZ= -62.7813 YZ= -8.2904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4264 YY= 6.9638 ZZ= -15.3901 XY= -66.3403 XZ= -62.7813 YZ= -8.2904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -259.2691 YYY= -5048.8591 ZZZ= -3678.2201 XYY= -719.2054 XXY= -1639.7471 XXZ= -1161.7874 XZZ= -740.0089 YZZ= -1541.6521 YYZ= -1208.5924 XYZ= -384.9234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3990.1921 YYYY= -92067.5951 ZZZZ= -55596.4414 XXXY= -1924.5794 XXXZ= -2484.6061 YYYX= -8798.2886 YYYZ= -26868.5588 ZZZX= -9666.8030 ZZZY= -23408.3154 XXYY= -15753.3263 XXZZ= -10266.9397 YYZZ= -21681.3823 XXYZ= -8214.5539 YYXZ= -3584.6789 ZZXY= -3938.9148 N-N= 3.119468484119D+03 E-N=-1.043900996464D+04 KE= 1.781269769787D+03 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000534435 0.000081761 0.000119707 2 9 -0.000815394 0.000072148 0.001107569 3 9 0.001348014 -0.000422674 -0.000816528 4 8 0.001251388 -0.000810065 0.000864023 5 7 -0.000349862 -0.000831569 -0.000495844 6 7 -0.000466367 -0.000594241 -0.000577869 7 7 -0.000388499 -0.000394025 -0.000108780 8 7 -0.000061348 0.000520154 -0.000531815 9 7 0.000207119 -0.000127525 0.000190779 10 6 -0.000526000 -0.000355173 -0.000280389 11 6 -0.000470239 -0.000874107 -0.000328144 12 6 -0.000716445 0.001225909 0.000078575 13 6 0.000416179 -0.000141102 -0.000556772 14 6 -0.000256044 0.001275764 -0.000440473 15 6 0.000410532 0.000284476 0.000514863 16 6 0.000483779 -0.000400207 0.000132073 17 6 0.000304793 0.000101148 -0.000431013 18 6 0.000724109 0.000144773 -0.000497423 19 6 -0.000354061 0.000221731 -0.000327454 20 6 -0.000708567 0.000512627 -0.000764962 21 6 -0.000466822 0.000307951 -0.000252349 22 6 0.000215047 -0.000173910 0.000443080 23 6 -0.000280115 0.000180134 -0.000267133 24 6 0.000441602 -0.000210161 0.000113663 25 6 -0.000357027 0.000320705 -0.000647056 26 6 0.000906587 -0.000343486 0.001098674 27 6 -0.000721118 0.000000777 0.001734321 28 6 0.000200987 -0.000131671 0.000344459 29 6 -0.000856415 0.000574811 -0.000083969 30 6 0.000284147 0.000132908 -0.000520774 31 6 0.000106892 -0.000289147 0.001071954 32 1 -0.000190920 -0.000029594 -0.000107806 33 1 -0.000154925 -0.000554903 0.000039571 34 1 -0.000191362 0.000151340 -0.000072949 35 1 -0.000157866 0.000251787 0.000031975 36 1 -0.000024084 -0.000171665 0.000361959 37 1 -0.000263956 0.000191669 -0.000001007 38 1 0.000064621 -0.000079575 0.000376777 39 1 0.000340719 -0.000163756 -0.000010369 40 1 -0.000052221 0.000143010 -0.000472876 41 1 0.000199262 -0.000076492 0.000018113 42 1 0.000092844 0.000076087 -0.000324925 43 1 -0.000274888 0.000185775 -0.000063041 44 1 0.000303948 -0.000046607 0.000194761 45 1 -0.000209567 -0.000171160 0.000016694 46 1 0.000162054 0.000184149 0.000116712 47 1 0.000022682 -0.000045031 0.000130691 48 1 0.000292371 0.000296249 -0.000119273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734321 RMS 0.000477099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007540441 RMS 0.000995852 Search for a local minimum. Step number 1 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00313 0.00438 0.00715 Eigenvalues --- 0.01137 0.01168 0.01249 0.01435 0.01690 Eigenvalues --- 0.01690 0.01695 0.01697 0.01705 0.01791 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02156 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02209 0.02210 0.02229 0.02233 Eigenvalues --- 0.02245 0.02256 0.02261 0.02262 0.02346 Eigenvalues --- 0.02456 0.02511 0.02544 0.04006 0.04210 Eigenvalues --- 0.04667 0.05035 0.05391 0.05572 0.05627 Eigenvalues --- 0.05826 0.05959 0.07242 0.09592 0.12886 Eigenvalues --- 0.15993 0.15996 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 0.16248 Eigenvalues --- 0.16659 0.17327 0.17829 0.22000 0.22025 Eigenvalues --- 0.22381 0.22965 0.23133 0.23500 0.23681 Eigenvalues --- 0.23975 0.24000 0.24602 0.24976 0.24995 Eigenvalues --- 0.24995 0.24996 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26256 0.27249 0.29035 Eigenvalues --- 0.29909 0.30741 0.31975 0.33274 0.34331 Eigenvalues --- 0.34424 0.34494 0.34573 0.34573 0.34601 Eigenvalues --- 0.35334 0.35412 0.35416 0.35449 0.35485 Eigenvalues --- 0.35496 0.35660 0.35786 0.35825 0.35834 Eigenvalues --- 0.35955 0.39318 0.40964 0.41618 0.42324 Eigenvalues --- 0.42766 0.43083 0.45344 0.45373 0.45667 Eigenvalues --- 0.46624 0.46633 0.46882 0.46939 0.47438 Eigenvalues --- 0.47685 0.48006 0.48087 0.48830 0.51868 Eigenvalues --- 0.52544 0.53617 0.54215 0.57200 0.58363 Eigenvalues --- 0.61690 0.63538 1.26196 RFO step: Lambda=-1.57588565D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09380206 RMS(Int)= 0.00077488 Iteration 2 RMS(Cart)= 0.00225788 RMS(Int)= 0.00006528 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00006528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00042 0.00000 -0.00137 -0.00134 3.28859 R2 3.24315 -0.00006 0.00000 0.00027 0.00025 3.24341 R3 2.56382 0.00126 0.00000 0.00233 0.00233 2.56615 R4 2.53228 0.00163 0.00000 0.00284 0.00284 2.53512 R5 2.64509 0.00138 0.00000 0.00301 0.00301 2.64809 R6 1.84082 -0.00010 0.00000 -0.00020 -0.00020 1.84062 R7 2.55084 -0.00122 0.00000 -0.00231 -0.00228 2.54856 R8 2.54926 -0.00162 0.00000 -0.00307 -0.00303 2.54623 R9 2.72490 -0.00408 0.00000 -0.01033 -0.01033 2.71457 R10 2.49683 -0.00040 0.00000 -0.00057 -0.00059 2.49623 R11 2.56605 0.00011 0.00000 0.00035 0.00031 2.56636 R12 2.49086 -0.00071 0.00000 -0.00115 -0.00115 2.48971 R13 2.46268 -0.00227 0.00000 -0.00362 -0.00359 2.45908 R14 2.60429 -0.00221 0.00000 -0.00466 -0.00466 2.59962 R15 2.19673 0.00031 0.00000 0.00024 0.00024 2.19698 R16 2.04355 -0.00022 0.00000 -0.00061 -0.00061 2.04294 R17 2.04342 -0.00015 0.00000 -0.00040 -0.00040 2.04302 R18 2.93810 -0.00292 0.00000 -0.01067 -0.01067 2.92743 R19 2.06374 -0.00031 0.00000 -0.00089 -0.00089 2.06285 R20 2.06327 0.00010 0.00000 0.00029 0.00029 2.06356 R21 2.96117 -0.00332 0.00000 -0.01258 -0.01258 2.94859 R22 2.88145 -0.00343 0.00000 -0.01140 -0.01140 2.87005 R23 2.89930 -0.00096 0.00000 -0.00329 -0.00329 2.89601 R24 2.84190 -0.00282 0.00000 -0.00877 -0.00877 2.83313 R25 2.06775 0.00026 0.00000 0.00076 0.00076 2.06850 R26 2.06373 0.00005 0.00000 0.00015 0.00015 2.06388 R27 2.06620 0.00003 0.00000 0.00009 0.00009 2.06629 R28 2.06504 0.00019 0.00000 0.00056 0.00056 2.06560 R29 2.59217 -0.00029 0.00000 -0.00045 -0.00049 2.59168 R30 2.04152 0.00035 0.00000 0.00097 0.00097 2.04249 R31 2.77717 -0.00227 0.00000 -0.00632 -0.00632 2.77084 R32 2.70264 -0.00022 0.00000 -0.00054 -0.00054 2.70210 R33 2.64943 0.00004 0.00000 0.00008 0.00009 2.64952 R34 2.64825 0.00006 0.00000 0.00011 0.00011 2.64836 R35 2.61752 0.00049 0.00000 0.00102 0.00102 2.61854 R36 2.05135 0.00030 0.00000 0.00083 0.00083 2.05219 R37 2.64930 0.00027 0.00000 0.00062 0.00062 2.64992 R38 2.05005 0.00036 0.00000 0.00102 0.00102 2.05107 R39 2.64748 0.00025 0.00000 0.00055 0.00055 2.64803 R40 2.61949 0.00040 0.00000 0.00083 0.00083 2.62032 R41 2.05012 0.00036 0.00000 0.00100 0.00100 2.05112 R42 2.04894 0.00046 0.00000 0.00130 0.00130 2.05024 R43 2.63717 -0.00085 0.00000 -0.00195 -0.00194 2.63522 R44 2.63889 -0.00061 0.00000 -0.00147 -0.00146 2.63742 R45 2.62125 0.00081 0.00000 0.00173 0.00173 2.62298 R46 2.04616 0.00019 0.00000 0.00054 0.00054 2.04671 R47 2.62090 0.00153 0.00000 0.00335 0.00335 2.62425 R48 2.62902 0.00058 0.00000 0.00135 0.00135 2.63037 R49 2.04878 0.00034 0.00000 0.00096 0.00096 2.04973 R50 2.61794 0.00076 0.00000 0.00154 0.00154 2.61948 R51 2.04952 0.00033 0.00000 0.00093 0.00093 2.05044 A1 1.56245 -0.00091 0.00000 -0.00257 -0.00251 1.55994 A2 1.86617 -0.00043 0.00000 -0.00265 -0.00265 1.86352 A3 1.91329 0.00140 0.00000 0.00467 0.00455 1.91784 A4 2.10048 0.00047 0.00000 0.00164 0.00136 2.10184 A5 2.26858 -0.00189 0.00000 -0.00780 -0.00806 2.26052 A6 1.78406 -0.00099 0.00000 -0.00383 -0.00376 1.78030 A7 1.78362 -0.00026 0.00000 -0.00053 -0.00054 1.78309 A8 1.96268 -0.00034 0.00000 -0.00270 -0.00262 1.96006 A9 2.01459 0.00025 0.00000 0.00170 0.00167 2.01626 A10 2.11988 -0.00014 0.00000 -0.00095 -0.00094 2.11894 A11 2.14869 -0.00011 0.00000 -0.00072 -0.00071 2.14798 A12 1.92920 -0.00041 0.00000 -0.00206 -0.00201 1.92719 A13 2.14614 -0.00028 0.00000 -0.00193 -0.00199 2.14415 A14 2.20783 0.00069 0.00000 0.00407 0.00401 2.21183 A15 1.96903 -0.00754 0.00000 -0.03693 -0.03697 1.93205 A16 1.90734 0.00204 0.00000 0.00145 0.00127 1.90861 A17 1.85098 0.00272 0.00000 0.01493 0.01502 1.86601 A18 1.92429 0.00212 0.00000 0.00582 0.00559 1.92988 A19 1.91268 0.00183 0.00000 0.01087 0.01095 1.92364 A20 1.89705 -0.00100 0.00000 0.00542 0.00530 1.90234 A21 1.92286 0.00024 0.00000 0.00031 0.00032 1.92318 A22 1.92479 -0.00034 0.00000 0.00300 0.00298 1.92777 A23 1.86721 0.00053 0.00000 0.00575 0.00571 1.87292 A24 1.91051 0.00030 0.00000 -0.00054 -0.00053 1.90998 A25 1.91273 -0.00156 0.00000 -0.01405 -0.01404 1.89869 A26 1.92542 0.00083 0.00000 0.00551 0.00547 1.93089 A27 1.94337 0.00001 0.00000 -0.00751 -0.00775 1.93562 A28 1.93001 -0.00298 0.00000 -0.02812 -0.02820 1.90182 A29 1.88430 0.00111 0.00000 0.01308 0.01320 1.89750 A30 1.91188 0.00151 0.00000 0.00031 -0.00008 1.91180 A31 1.90423 -0.00030 0.00000 0.01093 0.01090 1.91514 A32 1.88889 0.00069 0.00000 0.01259 0.01267 1.90156 A33 1.91977 -0.00036 0.00000 -0.00298 -0.00299 1.91679 A34 1.93030 0.00010 0.00000 0.00142 0.00142 1.93172 A35 1.93003 -0.00030 0.00000 -0.00187 -0.00188 1.92816 A36 1.89840 0.00015 0.00000 0.00101 0.00101 1.89941 A37 1.89357 0.00016 0.00000 -0.00062 -0.00063 1.89294 A38 1.89092 0.00027 0.00000 0.00314 0.00314 1.89405 A39 1.98123 0.00103 0.00000 0.00378 0.00366 1.98489 A40 2.13488 0.00277 0.00000 0.01154 0.01129 2.14617 A41 2.16682 -0.00379 0.00000 -0.01453 -0.01478 2.15205 A42 1.92858 -0.00042 0.00000 -0.00095 -0.00098 1.92759 A43 2.10936 0.00041 0.00000 0.00179 0.00180 2.11116 A44 2.24486 0.00001 0.00000 -0.00068 -0.00067 2.24419 A45 1.98976 0.00063 0.00000 0.00240 0.00238 1.99214 A46 2.08812 -0.00155 0.00000 -0.00607 -0.00607 2.08205 A47 2.20517 0.00092 0.00000 0.00372 0.00373 2.20889 A48 2.11742 0.00026 0.00000 0.00099 0.00098 2.11840 A49 2.09288 -0.00113 0.00000 -0.00452 -0.00452 2.08835 A50 2.07288 0.00088 0.00000 0.00355 0.00355 2.07643 A51 2.10968 -0.00046 0.00000 -0.00196 -0.00196 2.10772 A52 2.09592 0.00010 0.00000 0.00015 0.00015 2.09607 A53 2.07737 0.00036 0.00000 0.00180 0.00180 2.07916 A54 2.09280 -0.00033 0.00000 -0.00130 -0.00130 2.09150 A55 2.10224 0.00031 0.00000 0.00157 0.00157 2.10380 A56 2.08810 0.00002 0.00000 -0.00027 -0.00027 2.08783 A57 2.09549 -0.00033 0.00000 -0.00142 -0.00142 2.09407 A58 2.09905 -0.00034 0.00000 -0.00144 -0.00144 2.09761 A59 2.08864 0.00067 0.00000 0.00286 0.00286 2.09150 A60 2.09396 -0.00037 0.00000 -0.00150 -0.00150 2.09246 A61 2.08830 0.00005 0.00000 -0.00007 -0.00007 2.08823 A62 2.10092 0.00032 0.00000 0.00157 0.00157 2.10250 A63 2.10833 -0.00039 0.00000 -0.00166 -0.00166 2.10667 A64 2.07924 0.00001 0.00000 -0.00028 -0.00028 2.07896 A65 2.09559 0.00037 0.00000 0.00195 0.00195 2.09754 A66 2.09785 0.00053 0.00000 0.00227 0.00221 2.10006 A67 2.14187 -0.00194 0.00000 -0.00756 -0.00762 2.13426 A68 2.04331 0.00141 0.00000 0.00499 0.00496 2.04827 A69 2.09565 -0.00035 0.00000 -0.00171 -0.00170 2.09395 A70 2.08370 0.00026 0.00000 0.00138 0.00137 2.08507 A71 2.10382 0.00009 0.00000 0.00031 0.00030 2.10413 A72 2.07330 0.00020 0.00000 0.00060 0.00060 2.07390 A73 2.07598 0.00034 0.00000 0.00115 0.00115 2.07713 A74 2.13390 -0.00054 0.00000 -0.00175 -0.00175 2.13215 A75 2.06467 0.00018 0.00000 0.00148 0.00147 2.06614 A76 2.09623 -0.00016 0.00000 -0.00113 -0.00113 2.09510 A77 2.12229 -0.00003 0.00000 -0.00035 -0.00035 2.12194 A78 2.08201 -0.00016 0.00000 -0.00052 -0.00052 2.08149 A79 2.12203 0.00015 0.00000 0.00071 0.00071 2.12274 A80 2.07914 0.00001 0.00000 -0.00019 -0.00019 2.07896 A81 2.08501 -0.00046 0.00000 -0.00165 -0.00166 2.08335 A82 2.05134 0.00099 0.00000 0.00412 0.00411 2.05545 A83 2.14683 -0.00054 0.00000 -0.00248 -0.00247 2.14437 A84 3.13970 -0.00000 0.00000 -0.00001 -0.00001 3.13969 A85 3.14462 -0.00000 0.00000 -0.00012 -0.00012 3.14450 D1 -0.00051 -0.00005 0.00000 -0.00741 -0.00745 -0.00796 D2 3.11788 0.00041 0.00000 0.02879 0.02913 -3.13618 D3 0.00734 0.00009 0.00000 0.00702 0.00705 0.01439 D4 -3.10684 -0.00000 0.00000 0.00137 0.00136 -3.10548 D5 1.18463 0.00057 0.00000 0.00465 0.00466 1.18928 D6 -0.92626 0.00027 0.00000 0.00317 0.00317 -0.92309 D7 -3.02059 -0.00085 0.00000 -0.00865 -0.00865 -3.02925 D8 0.00424 0.00014 0.00000 0.00841 0.00846 0.01270 D9 3.10604 -0.00058 0.00000 -0.02694 -0.02713 3.07891 D10 -0.00625 -0.00012 0.00000 -0.00806 -0.00810 -0.01435 D11 3.14138 -0.00043 0.00000 -0.02001 -0.02000 3.12138 D12 -3.10303 0.00061 0.00000 0.03143 0.03137 -3.07166 D13 0.04460 0.00030 0.00000 0.01949 0.01947 0.06407 D14 -1.59524 0.00002 0.00000 0.00379 0.00386 -1.59139 D15 2.54066 0.00101 0.00000 0.02076 0.02068 2.56135 D16 0.49863 -0.00030 0.00000 0.00563 0.00555 0.50418 D17 1.49743 -0.00077 0.00000 -0.03929 -0.03916 1.45827 D18 -0.64985 0.00023 0.00000 -0.02232 -0.02233 -0.67218 D19 -2.69188 -0.00108 0.00000 -0.03745 -0.03747 -2.72935 D20 -0.00104 -0.00011 0.00000 -0.00643 -0.00647 -0.00751 D21 3.13275 -0.00002 0.00000 -0.00172 -0.00172 3.13103 D22 -0.00254 0.00005 0.00000 0.00185 0.00188 -0.00066 D23 -3.13618 -0.00004 0.00000 -0.00294 -0.00295 -3.13913 D24 0.00514 0.00004 0.00000 0.00375 0.00374 0.00889 D25 3.14044 0.00036 0.00000 0.01619 0.01619 -3.12656 D26 -0.00654 -0.00002 0.00000 0.00563 0.00565 -0.00089 D27 -3.12443 -0.00059 0.00000 -0.03174 -0.03148 3.12728 D28 0.01252 0.00010 0.00000 -0.00004 0.00000 0.01252 D29 3.13718 0.00014 0.00000 0.00269 0.00269 3.13986 D30 0.87210 0.00051 0.00000 0.05505 0.05502 0.92712 D31 2.99152 0.00043 0.00000 0.05864 0.05858 3.05010 D32 -1.17788 0.00066 0.00000 0.05627 0.05624 -1.12164 D33 3.00990 -0.00062 0.00000 0.03515 0.03516 3.04506 D34 -1.15386 -0.00069 0.00000 0.03873 0.03872 -1.11514 D35 0.95993 -0.00047 0.00000 0.03637 0.03638 0.99630 D36 -1.18590 0.00061 0.00000 0.05223 0.05228 -1.13362 D37 0.93352 0.00053 0.00000 0.05582 0.05584 0.98936 D38 3.04731 0.00075 0.00000 0.05346 0.05350 3.10081 D39 -1.03546 -0.00013 0.00000 -0.00566 -0.00576 -1.04122 D40 1.09441 -0.00027 0.00000 -0.03000 -0.02988 1.06452 D41 -3.12537 -0.00047 0.00000 -0.02292 -0.02295 3.13487 D42 3.12948 -0.00040 0.00000 -0.00763 -0.00773 3.12175 D43 -1.02384 -0.00054 0.00000 -0.03197 -0.03185 -1.05569 D44 1.03957 -0.00074 0.00000 -0.02488 -0.02491 1.01466 D45 1.02339 0.00082 0.00000 0.00665 0.00656 1.02995 D46 -3.12993 0.00068 0.00000 -0.01769 -0.01756 3.13569 D47 -1.06652 0.00048 0.00000 -0.01061 -0.01062 -1.07714 D48 -0.02646 0.00003 0.00000 -0.01197 -0.01192 -0.03839 D49 3.13485 0.00031 0.00000 0.00679 0.00678 -3.14155 D50 2.05804 -0.00024 0.00000 -0.01600 -0.01598 2.04206 D51 -1.06383 0.00005 0.00000 0.00276 0.00273 -1.06110 D52 -2.12039 -0.00035 0.00000 -0.02218 -0.02218 -2.14256 D53 1.04093 -0.00006 0.00000 -0.00343 -0.00347 1.03746 D54 0.99931 -0.00137 0.00000 -0.01756 -0.01758 0.98173 D55 3.09667 -0.00135 0.00000 -0.01733 -0.01735 3.07932 D56 -1.09185 -0.00114 0.00000 -0.01369 -0.01372 -1.10557 D57 -1.14101 0.00136 0.00000 0.02288 0.02292 -1.11809 D58 0.95634 0.00137 0.00000 0.02312 0.02316 0.97950 D59 3.05101 0.00158 0.00000 0.02675 0.02678 3.07779 D60 3.07737 -0.00018 0.00000 0.00100 0.00099 3.07835 D61 -1.10847 -0.00016 0.00000 0.00123 0.00122 -1.10724 D62 0.98620 0.00005 0.00000 0.00487 0.00485 0.99105 D63 2.35453 0.00023 0.00000 0.01280 0.01275 2.36728 D64 -0.81278 0.00081 0.00000 0.05321 0.05311 -0.75966 D65 -1.78041 -0.00072 0.00000 -0.01525 -0.01518 -1.79559 D66 1.33547 -0.00014 0.00000 0.02516 0.02517 1.36065 D67 0.29392 0.00017 0.00000 0.00549 0.00555 0.29948 D68 -2.87338 0.00076 0.00000 0.04590 0.04591 -2.82747 D69 -0.01264 -0.00014 0.00000 -0.00555 -0.00560 -0.01825 D70 -3.13596 -0.00015 0.00000 -0.00837 -0.00841 3.13882 D71 3.09882 -0.00002 0.00000 0.00070 0.00069 3.09951 D72 -0.02449 -0.00004 0.00000 -0.00212 -0.00212 -0.02661 D73 2.85707 -0.00003 0.00000 -0.00127 -0.00125 2.85583 D74 -0.28821 0.00006 0.00000 0.00350 0.00351 -0.28470 D75 -0.30373 0.00001 0.00000 0.00179 0.00177 -0.30196 D76 2.83417 0.00010 0.00000 0.00656 0.00653 2.84070 D77 3.12519 0.00005 0.00000 0.00266 0.00267 3.12787 D78 -0.03912 0.00003 0.00000 0.00192 0.00193 -0.03719 D79 -0.01275 -0.00004 0.00000 -0.00204 -0.00204 -0.01479 D80 3.10612 -0.00006 0.00000 -0.00277 -0.00278 3.10335 D81 -3.12825 -0.00006 0.00000 -0.00293 -0.00293 -3.13118 D82 0.00643 -0.00003 0.00000 -0.00171 -0.00170 0.00473 D83 0.00974 0.00003 0.00000 0.00171 0.00171 0.01146 D84 -3.13876 0.00006 0.00000 0.00294 0.00294 -3.13582 D85 0.00640 0.00002 0.00000 0.00097 0.00097 0.00737 D86 3.13742 0.00000 0.00000 0.00026 0.00026 3.13768 D87 -3.11272 0.00004 0.00000 0.00172 0.00172 -3.11099 D88 0.01831 0.00002 0.00000 0.00101 0.00101 0.01932 D89 3.14157 -0.00001 0.00000 -0.00053 -0.00053 3.14104 D90 0.00312 0.00001 0.00000 0.00042 0.00042 0.00354 D91 0.01045 0.00000 0.00000 0.00017 0.00017 0.01062 D92 -3.12799 0.00002 0.00000 0.00111 0.00111 -3.12688 D93 3.13867 0.00000 0.00000 0.00021 0.00021 3.13887 D94 -0.00060 -0.00000 0.00000 -0.00023 -0.00023 -0.00083 D95 -0.00608 -0.00001 0.00000 -0.00074 -0.00074 -0.00682 D96 3.13784 -0.00002 0.00000 -0.00118 -0.00118 3.13666 D97 -0.00044 -0.00000 0.00000 -0.00033 -0.00033 -0.00077 D98 -3.13505 -0.00003 0.00000 -0.00156 -0.00156 -3.13661 D99 3.13881 0.00000 0.00000 0.00011 0.00011 3.13892 D100 0.00419 -0.00003 0.00000 -0.00112 -0.00112 0.00307 D101 -3.12465 0.00029 0.00000 0.01468 0.01474 -3.10990 D102 0.00978 0.00020 0.00000 0.01143 0.01149 0.02127 D103 -0.00169 -0.00002 0.00000 -0.00318 -0.00320 -0.00489 D104 3.13274 -0.00011 0.00000 -0.00642 -0.00646 3.12628 D105 -0.01481 -0.00019 0.00000 -0.01169 -0.01167 -0.02648 D106 3.12358 -0.00026 0.00000 -0.01472 -0.01469 3.10890 D107 -3.13726 0.00010 0.00000 0.00653 0.00653 -3.13073 D108 0.00113 0.00002 0.00000 0.00350 0.00352 0.00465 D109 -3.14030 -0.00003 0.00000 -0.00059 -0.00058 -3.14089 D110 0.00112 0.00000 0.00000 0.00110 0.00111 0.00223 D111 0.00855 0.00006 0.00000 0.00269 0.00270 0.01125 D112 -3.13322 0.00009 0.00000 0.00437 0.00439 -3.12883 D113 3.14153 0.00004 0.00000 0.00257 0.00258 -3.13908 D114 -0.00172 0.00002 0.00000 0.00087 0.00088 -0.00085 D115 0.00011 0.00001 0.00000 0.00089 0.00088 0.00099 D116 3.14004 -0.00002 0.00000 -0.00081 -0.00082 3.13922 D117 -0.00069 -0.00000 0.00000 -0.00065 -0.00065 -0.00134 D118 -3.14108 -0.00004 0.00000 -0.00248 -0.00248 3.13963 D119 -3.14060 0.00002 0.00000 0.00108 0.00108 -3.13952 D120 0.00220 -0.00001 0.00000 -0.00076 -0.00075 0.00145 D121 3.13851 -0.00009 0.00000 -0.00459 -0.00458 3.13393 D122 0.00006 -0.00001 0.00000 -0.00161 -0.00160 -0.00154 D123 -0.00426 -0.00006 0.00000 -0.00280 -0.00279 -0.00705 D124 3.14047 0.00002 0.00000 0.00019 0.00019 3.14066 Item Value Threshold Converged? Maximum Force 0.007540 0.000002 NO RMS Force 0.000996 0.000001 NO Maximum Displacement 0.324851 0.000006 NO RMS Displacement 0.094761 0.000004 NO Predicted change in Energy=-8.262011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.021722 7.932697 6.676721 2 9 0 -2.017475 10.798574 2.819624 3 9 0 2.470574 9.460914 0.073686 4 8 0 1.014359 8.372829 4.509743 5 7 0 1.069709 11.112032 5.111418 6 7 0 2.048710 10.824300 5.993231 7 7 0 2.735816 12.401167 4.517923 8 7 0 -0.534153 7.376995 6.459139 9 7 0 3.856287 4.361697 11.906364 10 6 0 3.020195 11.626706 5.596655 11 6 0 1.499581 12.042607 4.236922 12 6 0 -0.170648 10.388002 5.139626 13 6 0 -0.106717 9.155667 4.203112 14 6 0 -1.414622 8.318706 4.356429 15 6 0 -1.399123 7.104002 3.422183 16 6 0 -1.533625 7.856633 5.777700 17 6 0 -2.214125 7.261295 8.034225 18 6 0 -0.892082 7.040201 7.744013 19 6 0 3.053763 4.821532 11.202002 20 6 0 0.118820 6.481494 8.647265 21 6 0 -0.085409 6.437611 10.033681 22 6 0 0.871675 5.892027 10.874165 23 6 0 2.063705 5.384608 10.337528 24 6 0 2.282878 5.435696 8.954440 25 6 0 1.317245 5.980115 8.121463 26 6 0 0.055957 9.636948 2.771835 27 6 0 1.201576 9.312644 2.045879 28 6 0 1.359872 9.787746 0.751343 29 6 0 0.407817 10.590595 0.136942 30 6 0 -0.738168 10.924148 0.853134 31 6 0 -0.892303 10.447103 2.145471 32 1 0 3.971649 11.655468 6.109138 33 1 0 0.887056 12.413558 3.426968 34 1 0 0.854117 7.984438 5.388483 35 1 0 -2.270629 8.957718 4.117523 36 1 0 -2.747761 7.049567 8.949986 37 1 0 -0.991704 6.853250 10.464037 38 1 0 0.711368 5.863210 11.947254 39 1 0 3.208607 5.046240 8.542796 40 1 0 1.480037 6.017840 7.049471 41 1 0 1.966373 8.697706 2.504113 42 1 0 0.567874 10.944629 -0.875755 43 1 0 -1.514731 11.549470 0.425056 44 1 0 -0.984415 11.052780 4.843862 45 1 0 -0.329219 10.069547 6.172042 46 1 0 -0.510733 6.499009 3.615972 47 1 0 -2.287690 6.486017 3.577543 48 1 0 -1.377924 7.425276 2.377608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909069 0.000000 3 F 8.723579 5.428820 0.000000 4 O 4.602114 4.234708 4.794069 0.000000 5 N 5.412777 3.857626 5.483370 2.805051 0.000000 6 N 5.876887 5.158129 6.089154 3.046363 1.348639 7 N 7.601110 5.295875 5.335417 4.380753 2.188610 8 N 2.558153 5.210903 7.358336 2.681364 4.282432 9 N 9.349235 12.589809 12.958954 8.881201 9.975136 10 C 7.163588 5.811696 5.957845 3.973974 2.074786 11 C 6.579222 3.990743 4.994046 3.711757 1.347405 12 C 4.064456 2.993618 5.787857 2.421139 1.436489 13 C 4.013932 2.874748 4.877270 1.401310 2.456902 14 C 2.848777 2.979084 5.894173 2.434416 3.813735 15 C 3.729823 3.794114 5.634006 2.935575 5.001295 16 C 1.740246 4.199921 7.151441 2.892472 4.221245 17 C 1.716337 6.304211 9.494994 4.907197 5.844189 18 C 2.543821 6.296148 8.717868 3.983831 5.230582 19 C 8.189568 11.476355 12.070766 7.845839 8.977866 20 C 3.981461 7.560577 9.376244 4.636618 5.903244 21 C 4.703870 8.648323 10.717972 5.955539 6.885724 22 C 6.077944 9.863924 11.486678 6.832320 7.777977 23 C 6.764305 10.123533 11.051166 6.632772 7.816882 24 C 6.289817 9.213547 9.752200 5.476424 6.961422 25 C 4.972573 7.902366 8.843803 4.342964 5.954681 26 C 5.255922 2.377136 3.625103 2.353053 2.945711 27 C 6.417570 3.628906 2.349869 2.643659 3.557066 28 C 7.599321 4.087301 1.341528 4.030750 4.565980 29 C 7.848240 3.622441 2.352689 4.940422 5.045335 30 C 6.933799 2.349357 3.611733 4.790759 4.629978 31 C 5.602579 1.357949 4.071093 3.678010 3.617798 32 H 7.942822 6.886565 6.595148 4.698867 3.116412 33 H 6.776250 3.378363 4.740267 4.185224 2.136517 34 H 4.084649 4.771208 5.748041 0.974016 3.147235 35 H 2.857325 2.266579 6.251786 3.359625 4.097165 36 H 2.454120 7.222860 10.575174 5.968276 6.768405 37 H 4.430569 8.663419 11.258183 6.464288 7.144032 38 H 6.782127 10.729307 12.530758 7.855352 8.625961 39 H 7.115537 9.651734 9.579137 5.669782 7.289930 40 H 4.906266 7.278709 7.842034 3.494716 5.465822 41 H 6.548052 4.514890 2.596860 2.243753 3.664835 42 H 8.888016 4.512337 2.592898 5.984739 6.010499 43 H 7.378034 2.559405 4.513112 5.759515 5.369606 44 H 4.152700 2.286782 6.101276 3.359892 2.072323 45 H 3.474248 3.823661 6.737894 2.728972 2.041739 46 H 4.210548 4.625008 5.496259 2.576030 5.100406 47 H 3.498084 4.386981 6.615747 3.915684 5.918185 48 H 4.630542 3.461725 4.925730 3.341687 5.201615 6 7 8 9 10 6 N 0.000000 7 N 2.266089 0.000000 8 N 4.332685 6.301057 0.000000 9 N 8.944144 10.976229 7.618415 0.000000 10 C 1.320950 1.358059 5.606898 9.658770 0.000000 11 C 2.206907 1.317499 5.553580 11.107240 2.081853 12 C 2.417550 3.589830 3.307478 9.915709 3.453221 13 C 3.261094 4.325780 2.904485 9.900891 4.222035 14 C 4.577312 5.823976 2.466462 10.022071 5.669975 15 C 5.686691 6.808695 3.169511 10.349922 6.686819 16 C 4.656890 6.361443 1.301290 8.878415 5.914685 17 C 5.918819 7.955161 2.305773 7.762153 7.238554 18 C 5.102244 7.232514 1.375661 6.859049 6.399459 19 C 8.010908 10.110829 6.472888 1.162592 8.816543 20 C 5.443191 7.677412 2.452793 5.392951 6.648112 21 C 6.334252 8.599239 3.723059 4.832528 7.500579 22 C 7.038198 9.286858 4.865587 3.509309 8.084230 23 C 6.961565 9.140658 5.075468 2.592478 7.896488 24 C 6.153100 8.270769 4.234481 3.513253 7.081452 25 C 5.341399 7.498517 2.853466 4.836474 6.415504 26 C 3.969667 4.227455 4.364840 11.212065 4.552521 27 C 4.310954 4.243097 5.122144 11.348504 4.611970 28 C 5.387609 4.786472 6.479042 12.653402 5.442012 29 C 6.086318 5.281168 7.154349 13.755377 6.140562 30 C 5.847842 5.261257 6.637109 13.650959 6.092608 31 C 4.857684 4.755012 5.306747 12.444127 5.348810 32 H 2.098087 2.148329 6.223350 9.317738 1.081079 33 H 3.234330 2.146683 6.048211 12.064367 3.142763 34 H 3.139679 4.879156 1.855420 8.038660 4.242799 35 H 5.065482 6.089512 3.316203 10.923761 6.107712 36 H 6.782119 8.851690 3.348371 7.718695 8.091003 37 H 6.708313 8.945952 4.064834 5.638365 7.910286 38 H 7.864559 10.101398 5.827716 3.485215 8.881367 39 H 6.421185 8.397505 4.876710 3.493090 7.212335 40 H 4.953896 6.980872 2.500551 5.654979 5.995175 41 H 4.086946 4.285219 4.862009 10.524973 4.387869 42 H 7.027825 5.992766 8.230623 14.748940 6.954941 43 H 6.650456 5.961887 7.401435 14.571628 6.878732 44 H 3.251631 3.970454 4.040204 10.866551 4.114971 45 H 2.501234 4.191300 2.715558 9.109361 3.738233 46 H 5.559699 6.796254 2.975736 9.610908 6.533286 47 H 6.592466 7.817220 3.488887 10.565530 7.660100 48 H 6.030581 6.801713 4.168114 11.295117 6.881695 11 12 13 14 15 11 C 0.000000 12 C 2.518384 0.000000 13 C 3.303901 1.549128 0.000000 14 C 4.730147 2.538278 1.560328 0.000000 15 C 5.784125 3.904282 2.547448 1.532502 0.000000 16 C 5.394137 2.944941 2.490559 1.499228 2.476490 17 C 7.146472 4.725547 4.765211 3.909413 4.686139 18 C 6.560778 4.302449 4.198806 3.658326 4.351939 19 C 10.152425 8.839389 8.818039 8.891488 9.250050 20 C 7.230740 5.258148 5.191586 4.913051 5.476600 21 C 8.217700 6.290042 6.433026 6.126705 6.773612 22 C 9.070661 7.361056 7.490764 7.320984 7.883998 23 C 9.047904 7.552778 7.520816 7.515400 7.922719 24 C 8.155967 6.715499 6.490259 6.566960 6.851732 25 C 7.202549 5.525816 5.240732 5.206495 5.543014 26 C 3.165079 2.494367 1.518765 2.532055 2.992662 27 C 3.513143 3.551150 2.527831 3.629194 3.679124 28 C 4.153694 4.686131 3.803303 4.780433 4.684861 29 C 4.484431 5.040091 4.342523 5.127069 5.119978 30 C 4.208146 4.357012 3.840392 4.418031 4.650849 31 C 3.555405 3.080462 2.553202 3.113074 3.614303 32 H 3.125091 4.439037 5.149274 6.574031 7.535301 33 H 1.081119 2.855664 3.493400 4.788468 5.780832 34 H 4.267487 2.624726 1.923560 2.514765 3.117465 35 H 4.872913 2.738673 2.174632 1.094605 2.163165 36 H 8.073619 5.683792 5.826112 4.948610 5.690201 37 H 8.480147 6.443443 6.729302 6.295181 7.058086 38 H 9.912389 8.221648 8.454660 8.256508 8.869643 39 H 8.391094 7.178812 6.834590 7.043362 7.189313 40 H 6.648956 5.046838 4.523881 4.574441 4.756734 41 H 3.795903 3.790764 2.719196 3.873737 3.835272 42 H 5.311601 6.086055 5.426818 6.180737 6.090302 43 H 4.884627 5.038129 4.688977 5.089553 5.362679 44 H 2.741965 1.091616 2.186311 2.810308 4.217346 45 H 3.313935 1.091989 2.182056 2.745904 4.183404 46 H 5.929453 4.190638 2.750598 2.162543 1.092157 47 H 6.756766 4.706108 3.503570 2.174319 1.093432 48 H 5.749506 4.226583 2.818276 2.171473 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.430929 0.000000 18 C 2.223629 1.371460 0.000000 19 C 7.725219 6.613462 5.696479 0.000000 20 C 3.585524 2.535061 1.466268 4.230371 0.000000 21 C 4.714269 3.034420 2.501283 3.719016 1.402064 22 C 5.968174 4.411611 3.771869 2.452538 2.423498 23 C 6.312188 5.208357 4.266613 1.429890 2.800486 24 C 5.524338 4.939903 3.757651 2.454179 2.423056 25 C 4.140291 3.757606 2.479390 3.721226 1.401453 26 C 3.838166 6.204011 5.688974 10.160845 6.669447 27 C 4.850545 7.192728 6.481985 10.365099 7.264026 28 C 6.112756 8.496869 7.843324 11.693965 8.649688 29 C 6.562157 8.962472 8.494855 12.756123 9.454831 30 C 5.856087 8.195305 7.911570 12.598402 9.012219 31 C 4.507207 6.824516 6.553675 11.368343 7.682561 32 H 6.696943 7.828060 6.901405 8.572191 6.932271 33 H 5.670204 7.575616 7.118650 11.080823 7.939211 34 H 2.422630 4.115458 3.080473 6.974197 3.663218 35 H 2.124088 4.268677 4.327666 9.779930 5.688560 36 H 3.491257 1.080839 2.213143 6.610097 2.937964 37 H 4.823092 2.750418 2.728261 4.586749 2.161510 38 H 6.861277 5.081825 4.650118 2.669702 3.409298 39 H 6.167076 5.879722 4.629210 2.673172 3.408468 40 H 3.752428 4.020292 2.674801 4.599052 2.149613 41 H 4.865569 7.079688 6.194726 9.584383 6.787000 42 H 7.630235 10.034651 9.574781 13.767505 10.526592 43 H 6.502938 8.762252 8.619068 13.501068 9.795794 44 H 3.374766 5.105484 4.951787 9.775545 6.048112 45 H 2.550116 3.860942 3.459024 8.017900 4.381962 46 H 2.750003 4.796205 4.180794 8.547947 5.070558 47 H 2.699609 4.524211 4.428805 9.456954 5.611897 48 H 3.430879 5.720440 5.402094 10.212211 6.514566 21 22 23 24 25 21 C 0.000000 22 C 1.385671 0.000000 23 C 2.412432 1.402279 0.000000 24 C 2.788796 2.425918 1.401278 0.000000 25 C 2.415227 2.789921 2.413043 1.386611 0.000000 26 C 7.936634 8.963123 8.908039 7.799634 6.601651 27 C 8.586451 9.473547 9.215432 7.995509 6.930502 28 C 9.973668 10.857554 10.572509 9.331831 8.295694 29 C 10.744115 11.729435 11.571353 10.384465 9.264781 30 C 10.239021 11.328499 11.335375 10.241142 9.027558 31 C 8.885436 10.002521 10.073561 9.030949 7.781296 32 H 7.686859 8.095219 7.800206 7.045087 6.580650 33 H 8.961378 9.899058 9.927058 9.010651 7.975747 34 H 4.985304 5.871218 5.719726 4.610151 3.420670 35 H 6.791690 8.057589 8.381052 7.518965 6.145771 36 H 2.938878 4.259422 5.277079 5.283174 4.284209 37 H 1.085971 2.136431 3.392408 3.874433 3.403126 38 H 2.150942 1.085380 2.156175 3.407250 3.875233 39 H 3.874170 3.407622 2.155542 1.085403 2.151022 40 H 3.395930 3.874818 3.398966 2.147639 1.084939 41 H 8.124792 8.895390 8.505791 7.235164 6.273858 42 H 11.821836 12.793815 12.605121 11.398347 10.303296 43 H 10.977237 12.119631 12.209334 11.160218 9.913248 44 H 7.003015 8.151257 8.461653 7.689193 6.463145 45 H 5.306851 6.403419 6.710142 6.003113 4.820222 46 H 6.432081 7.413558 7.283470 6.118344 4.889806 47 H 6.821591 7.973399 8.114501 7.134724 5.822259 48 H 7.826974 8.922052 8.908954 7.785539 6.507249 26 27 28 29 30 26 C 0.000000 27 C 1.394499 0.000000 28 C 2.409424 1.388021 0.000000 29 C 2.824165 2.430484 1.388691 0.000000 30 C 2.443140 2.789658 2.388209 1.391931 0.000000 31 C 1.395665 2.383536 2.729585 2.396892 1.386169 32 H 5.526722 5.447220 6.246258 7.035764 7.095265 33 H 2.971445 3.409105 3.778546 3.791718 3.388851 34 H 3.196043 3.613566 5.001077 5.879619 5.634417 35 H 2.772225 4.058804 5.020025 5.068075 4.107496 36 H 7.261193 8.269551 9.570163 10.008311 9.198361 37 H 8.247214 9.040160 10.415258 11.071373 10.440592 38 H 9.942785 10.496482 11.881539 12.724928 12.279811 39 H 8.019837 8.027472 9.306258 10.451922 10.452643 40 H 5.781359 5.997433 7.341188 8.357200 8.208951 41 H 2.145586 1.083071 2.151333 3.408170 3.872638 42 H 3.908581 3.406009 2.147810 1.084672 2.166846 43 H 3.410597 3.874117 3.387252 2.167635 1.085048 44 H 2.716662 3.954155 4.883104 4.930215 4.000387 45 H 3.449189 4.465586 5.684753 6.102224 5.402625 46 H 3.298540 3.648800 4.745636 5.448712 5.221768 47 H 4.008767 4.744554 5.673934 5.995920 5.433271 48 H 2.665131 3.213413 3.965039 4.269509 3.869808 31 32 33 34 35 31 C 0.000000 32 H 6.389744 0.000000 33 H 2.945385 4.157338 0.000000 34 H 4.430782 4.869786 4.844144 0.000000 35 H 2.829672 7.085932 4.731879 3.510933 0.000000 36 H 7.828627 8.627584 8.513990 5.150904 5.217412 37 H 9.062241 8.164638 9.163357 5.517961 6.807546 38 H 10.938866 8.846654 10.748638 6.894742 8.931572 39 H 9.322690 7.084266 9.264916 4.911855 8.056347 40 H 7.021081 6.234998 7.374236 2.649182 5.595239 41 H 3.370615 5.075992 3.977957 3.172610 4.541243 42 H 3.392264 7.802546 4.557747 6.934360 6.077643 43 H 2.135991 7.900658 3.940394 6.554121 4.574152 44 H 2.767064 5.150411 2.713247 3.618223 2.563436 45 H 4.083244 4.584383 3.809087 2.522286 3.037480 46 H 4.230298 7.273012 6.080413 2.685351 3.064969 47 H 4.437132 8.503618 6.725877 3.923738 2.530054 48 H 3.069390 7.774109 5.578015 3.789464 2.484472 36 37 38 39 40 36 H 0.000000 37 H 2.326935 0.000000 38 H 4.728280 2.465880 0.000000 39 H 6.297415 4.959745 4.300463 0.000000 40 H 4.748757 4.297287 4.960146 2.482334 0.000000 41 H 8.154060 8.689800 9.938930 7.165336 5.298913 42 H 11.077460 12.155763 13.793875 11.422503 9.376273 43 H 9.718226 11.095458 13.040327 11.423643 9.135121 44 H 5.999613 7.015873 8.959102 8.206222 6.024023 45 H 4.763045 5.404135 7.220054 6.585613 4.523231 46 H 5.810259 6.874068 8.444408 6.341736 3.997950 47 H 5.421475 7.016996 8.912592 7.545593 5.144826 48 H 6.724117 8.115831 9.918836 8.043980 5.654654 41 42 43 44 45 41 H 0.000000 42 H 4.292782 0.000000 43 H 4.957129 2.528870 0.000000 44 H 4.441616 5.927505 4.478145 0.000000 45 H 4.539316 7.158351 6.051732 1.777665 0.000000 46 H 3.493788 6.411127 6.057814 4.740140 4.394904 47 H 4.913336 6.918478 6.014499 4.915020 4.838256 48 H 3.580420 5.172654 4.565101 4.404094 4.742328 46 47 48 46 H 0.000000 47 H 1.777420 0.000000 48 H 1.773002 1.774746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2326004 0.0747812 0.0666948 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3142.5976195645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3142.5428652006 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.091021 -0.012018 0.012147 Rot= 0.999997 0.000295 0.001045 -0.002079 Ang= 0.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24211044 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001088608 -0.000782884 -0.000552366 2 9 -0.000428472 0.000207395 -0.000427381 3 9 -0.000163420 0.000055428 -0.000020190 4 8 0.001750473 0.002479413 -0.005157329 5 7 0.000113012 0.000867148 0.002253415 6 7 -0.000364726 0.001203770 -0.000269544 7 7 0.000616998 -0.000124507 0.000140455 8 7 -0.002464845 -0.001801227 0.003279656 9 7 -0.000006208 -0.000005085 0.000001750 10 6 0.000948520 -0.000163555 -0.000262955 11 6 0.000200943 0.000115512 0.000026513 12 6 0.000153837 0.001247217 -0.000478678 13 6 0.000553149 -0.001293327 -0.000039831 14 6 0.000456516 -0.001570548 -0.000628128 15 6 -0.000830902 -0.000407305 -0.000300621 16 6 -0.002607201 0.001850394 -0.000430845 17 6 0.000397594 0.000322120 0.000407869 18 6 -0.000251817 -0.000574992 0.001114045 19 6 0.000064712 -0.000038081 0.000058873 20 6 0.000115725 0.000002067 0.000270918 21 6 0.000022787 -0.000064879 0.000026475 22 6 0.000016746 0.000004161 0.000107333 23 6 -0.000230477 0.000141484 -0.000213132 24 6 0.000159341 -0.000046047 -0.000042861 25 6 0.000197043 -0.000060572 -0.000076301 26 6 0.000356621 -0.000588006 -0.000648931 27 6 -0.000316754 -0.000110893 0.000077890 28 6 -0.000004313 0.000117308 0.000040204 29 6 0.000114984 0.000062362 0.000210271 30 6 -0.000013783 0.000192225 0.000073685 31 6 -0.000103950 -0.000494907 -0.000480825 32 1 0.000058343 0.000090891 0.000014220 33 1 -0.000010059 0.000242164 0.000358168 34 1 -0.000655679 -0.000552692 0.001367731 35 1 0.000451698 -0.000363045 0.000133506 36 1 0.000141543 -0.000090128 -0.000014338 37 1 -0.000003352 -0.000016586 -0.000093937 38 1 0.000084796 -0.000039742 -0.000033566 39 1 -0.000015277 0.000016607 0.000092443 40 1 0.000064609 -0.000201699 0.000144820 41 1 -0.000082096 0.000058795 0.000155136 42 1 0.000005388 0.000004673 0.000018061 43 1 0.000031830 -0.000003856 -0.000103805 44 1 0.000005588 -0.000139737 0.000411288 45 1 0.000309088 0.000216352 -0.000307083 46 1 0.000050404 0.000225741 0.000022601 47 1 0.000000460 -0.000166654 -0.000205680 48 1 0.000021974 -0.000022270 -0.000019000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157329 RMS 0.000805680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005420687 RMS 0.001014696 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.78D-04 DEPred=-8.26D-04 R= 2.16D-01 Trust test= 2.16D-01 RLast= 2.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00270 0.00313 0.00434 0.00731 Eigenvalues --- 0.01135 0.01168 0.01285 0.01429 0.01634 Eigenvalues --- 0.01690 0.01690 0.01696 0.01710 0.01792 Eigenvalues --- 0.01992 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02147 0.02173 0.02174 0.02174 0.02198 Eigenvalues --- 0.02204 0.02207 0.02210 0.02229 0.02233 Eigenvalues --- 0.02244 0.02249 0.02256 0.02261 0.02343 Eigenvalues --- 0.02457 0.02510 0.02545 0.04398 0.04544 Eigenvalues --- 0.04963 0.05045 0.05403 0.05565 0.05650 Eigenvalues --- 0.05787 0.06299 0.07115 0.09313 0.12661 Eigenvalues --- 0.15880 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16260 Eigenvalues --- 0.17002 0.17324 0.17923 0.21688 0.22000 Eigenvalues --- 0.22379 0.22968 0.23132 0.23497 0.23677 Eigenvalues --- 0.23919 0.24007 0.24518 0.24808 0.24942 Eigenvalues --- 0.24983 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25828 0.26970 0.28996 0.29591 Eigenvalues --- 0.30548 0.30751 0.33270 0.34294 0.34424 Eigenvalues --- 0.34492 0.34563 0.34573 0.34588 0.35317 Eigenvalues --- 0.35372 0.35414 0.35439 0.35460 0.35493 Eigenvalues --- 0.35559 0.35661 0.35825 0.35828 0.35953 Eigenvalues --- 0.37046 0.40955 0.41281 0.41744 0.42349 Eigenvalues --- 0.42750 0.43294 0.45341 0.45374 0.45863 Eigenvalues --- 0.46622 0.46629 0.46873 0.47035 0.47312 Eigenvalues --- 0.47684 0.47977 0.48080 0.49328 0.51895 Eigenvalues --- 0.52853 0.53556 0.54173 0.57148 0.58359 Eigenvalues --- 0.61763 0.64088 1.26193 RFO step: Lambda=-6.68516982D-04 EMin= 2.19171295D-03 Quartic linear search produced a step of -0.42600. Iteration 1 RMS(Cart)= 0.13565222 RMS(Int)= 0.00240151 Iteration 2 RMS(Cart)= 0.00555984 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00002335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28859 -0.00048 0.00057 -0.00186 -0.00130 3.28729 R2 3.24341 0.00045 -0.00011 0.00079 0.00069 3.24410 R3 2.56615 0.00020 -0.00099 0.00212 0.00113 2.56728 R4 2.53512 -0.00014 -0.00121 0.00219 0.00098 2.53610 R5 2.64809 -0.00103 -0.00128 0.00119 -0.00010 2.64800 R6 1.84062 0.00156 0.00008 0.00153 0.00161 1.84224 R7 2.54856 0.00006 0.00097 -0.00177 -0.00081 2.54775 R8 2.54623 0.00056 0.00129 -0.00186 -0.00057 2.54565 R9 2.71457 0.00244 0.00440 -0.00497 -0.00057 2.71400 R10 2.49623 0.00038 0.00025 -0.00017 0.00008 2.49632 R11 2.56636 -0.00041 -0.00013 -0.00024 -0.00036 2.56600 R12 2.48971 0.00073 0.00049 -0.00027 0.00022 2.48993 R13 2.45908 0.00211 0.00153 -0.00104 0.00048 2.45956 R14 2.59962 0.00073 0.00199 -0.00295 -0.00096 2.59866 R15 2.19698 -0.00000 -0.00010 0.00020 0.00010 2.19707 R16 2.04294 0.00006 0.00026 -0.00041 -0.00015 2.04280 R17 2.04302 -0.00018 0.00017 -0.00062 -0.00045 2.04257 R18 2.92743 0.00388 0.00455 -0.00072 0.00382 2.93125 R19 2.06285 -0.00020 0.00038 -0.00106 -0.00068 2.06217 R20 2.06356 -0.00040 -0.00012 -0.00042 -0.00054 2.06302 R21 2.94859 0.00486 0.00536 0.00013 0.00549 2.95408 R22 2.87005 0.00082 0.00486 -0.00784 -0.00298 2.86707 R23 2.89601 0.00059 0.00140 -0.00156 -0.00016 2.89585 R24 2.83313 0.00452 0.00373 0.00082 0.00455 2.83768 R25 2.06850 -0.00059 -0.00032 -0.00036 -0.00068 2.06782 R26 2.06388 -0.00008 -0.00006 -0.00001 -0.00008 2.06380 R27 2.06629 0.00007 -0.00004 0.00018 0.00014 2.06643 R28 2.06560 0.00001 -0.00024 0.00048 0.00024 2.06585 R29 2.59168 -0.00096 0.00021 -0.00158 -0.00136 2.59033 R30 2.04249 -0.00006 -0.00041 0.00069 0.00028 2.04277 R31 2.77084 0.00059 0.00269 -0.00426 -0.00157 2.76927 R32 2.70210 0.00009 0.00023 -0.00031 -0.00008 2.70202 R33 2.64952 -0.00001 -0.00004 0.00007 0.00003 2.64955 R34 2.64836 0.00040 -0.00005 0.00062 0.00057 2.64893 R35 2.61854 0.00001 -0.00044 0.00084 0.00041 2.61895 R36 2.05219 -0.00004 -0.00035 0.00062 0.00027 2.05245 R37 2.64992 -0.00012 -0.00026 0.00034 0.00008 2.65000 R38 2.05107 -0.00004 -0.00043 0.00077 0.00033 2.05140 R39 2.64803 -0.00013 -0.00023 0.00028 0.00005 2.64808 R40 2.62032 0.00001 -0.00035 0.00070 0.00035 2.62066 R41 2.05112 -0.00005 -0.00043 0.00073 0.00031 2.05142 R42 2.05024 -0.00014 -0.00055 0.00084 0.00029 2.05053 R43 2.63522 -0.00044 0.00083 -0.00212 -0.00129 2.63393 R44 2.63742 0.00084 0.00062 -0.00012 0.00050 2.63792 R45 2.62298 -0.00006 -0.00074 0.00132 0.00058 2.62356 R46 2.04671 -0.00003 -0.00023 0.00041 0.00017 2.04688 R47 2.62425 -0.00027 -0.00143 0.00238 0.00096 2.62520 R48 2.63037 -0.00023 -0.00057 0.00082 0.00025 2.63062 R49 2.04973 -0.00001 -0.00041 0.00076 0.00036 2.05009 R50 2.61948 0.00000 -0.00066 0.00130 0.00064 2.62012 R51 2.05044 0.00002 -0.00040 0.00079 0.00039 2.05084 A1 1.55994 0.00192 0.00107 0.00220 0.00322 1.56316 A2 1.86352 -0.00071 0.00113 -0.00471 -0.00358 1.85994 A3 1.91784 -0.00103 -0.00194 0.00133 -0.00060 1.91724 A4 2.10184 0.00029 -0.00058 0.00135 0.00080 2.10264 A5 2.26052 0.00074 0.00343 -0.00545 -0.00199 2.25853 A6 1.78030 0.00101 0.00160 -0.00073 0.00087 1.78116 A7 1.78309 0.00004 0.00023 -0.00039 -0.00016 1.78293 A8 1.96006 0.00234 0.00112 0.00370 0.00478 1.96483 A9 2.01626 -0.00044 -0.00071 0.00012 -0.00059 2.01567 A10 2.11894 0.00029 0.00040 0.00010 0.00050 2.11944 A11 2.14798 0.00014 0.00030 -0.00023 0.00006 2.14805 A12 1.92719 0.00043 0.00086 -0.00032 0.00053 1.92771 A13 2.14415 -0.00018 0.00085 -0.00224 -0.00139 2.14276 A14 2.21183 -0.00025 -0.00171 0.00249 0.00079 2.21262 A15 1.93205 0.00349 0.01575 -0.02075 -0.00498 1.92707 A16 1.90861 -0.00072 -0.00054 0.00309 0.00263 1.91124 A17 1.86601 -0.00161 -0.00640 0.00500 -0.00144 1.86456 A18 1.92988 -0.00071 -0.00238 0.00577 0.00349 1.93338 A19 1.92364 -0.00089 -0.00467 0.00474 0.00002 1.92366 A20 1.90234 0.00037 -0.00226 0.00238 0.00018 1.90252 A21 1.92318 -0.00037 -0.00014 0.00155 0.00133 1.92451 A22 1.92777 0.00201 -0.00127 0.01305 0.01177 1.93954 A23 1.87292 -0.00162 -0.00243 -0.00659 -0.00900 1.86393 A24 1.90998 -0.00021 0.00023 0.00297 0.00315 1.91313 A25 1.89869 0.00128 0.00598 -0.01007 -0.00409 1.89460 A26 1.93089 -0.00113 -0.00233 -0.00141 -0.00370 1.92719 A27 1.93562 -0.00160 0.00330 -0.00433 -0.00102 1.93460 A28 1.90182 0.00534 0.01201 0.00372 0.01575 1.91757 A29 1.89750 -0.00155 -0.00562 -0.00148 -0.00712 1.89038 A30 1.91180 -0.00135 0.00004 0.00343 0.00357 1.91536 A31 1.91514 0.00116 -0.00464 0.00348 -0.00116 1.91397 A32 1.90156 -0.00199 -0.00540 -0.00490 -0.01029 1.89127 A33 1.91679 -0.00033 0.00127 -0.00387 -0.00259 1.91419 A34 1.93172 0.00044 -0.00061 0.00311 0.00250 1.93422 A35 1.92816 -0.00001 0.00080 -0.00175 -0.00095 1.92720 A36 1.89941 0.00001 -0.00043 0.00121 0.00079 1.90020 A37 1.89294 0.00004 0.00027 -0.00110 -0.00083 1.89211 A38 1.89405 -0.00016 -0.00134 0.00243 0.00109 1.89515 A39 1.98489 -0.00310 -0.00156 -0.00370 -0.00522 1.97967 A40 2.14617 -0.00231 -0.00481 0.00378 -0.00093 2.14524 A41 2.15205 0.00542 0.00629 -0.00021 0.00620 2.15824 A42 1.92759 -0.00029 0.00042 -0.00204 -0.00162 1.92597 A43 2.11116 0.00029 -0.00077 0.00254 0.00177 2.11293 A44 2.24419 -0.00001 0.00028 -0.00058 -0.00030 2.24389 A45 1.99214 -0.00086 -0.00101 -0.00009 -0.00110 1.99104 A46 2.08205 0.00058 0.00258 -0.00364 -0.00105 2.08100 A47 2.20889 0.00029 -0.00159 0.00378 0.00219 2.21109 A48 2.11840 -0.00028 -0.00042 0.00015 -0.00027 2.11814 A49 2.08835 0.00042 0.00193 -0.00282 -0.00089 2.08746 A50 2.07643 -0.00014 -0.00151 0.00266 0.00115 2.07758 A51 2.10772 0.00007 0.00084 -0.00143 -0.00059 2.10713 A52 2.09607 -0.00012 -0.00006 -0.00028 -0.00034 2.09572 A53 2.07916 0.00005 -0.00076 0.00169 0.00092 2.08008 A54 2.09150 -0.00003 0.00055 -0.00121 -0.00065 2.09085 A55 2.10380 0.00011 -0.00067 0.00169 0.00102 2.10483 A56 2.08783 -0.00008 0.00012 -0.00049 -0.00037 2.08745 A57 2.09407 -0.00008 0.00061 -0.00133 -0.00073 2.09334 A58 2.09761 -0.00006 0.00061 -0.00130 -0.00069 2.09692 A59 2.09150 0.00015 -0.00122 0.00264 0.00142 2.09292 A60 2.09246 -0.00005 0.00064 -0.00137 -0.00073 2.09172 A61 2.08823 -0.00005 0.00003 -0.00027 -0.00024 2.08799 A62 2.10250 0.00010 -0.00067 0.00165 0.00098 2.10347 A63 2.10667 0.00000 0.00071 -0.00130 -0.00060 2.10607 A64 2.07896 0.00016 0.00012 0.00031 0.00043 2.07940 A65 2.09754 -0.00017 -0.00083 0.00099 0.00016 2.09770 A66 2.10006 -0.00112 -0.00094 -0.00085 -0.00178 2.09828 A67 2.13426 0.00137 0.00324 -0.00330 -0.00005 2.13421 A68 2.04827 -0.00025 -0.00211 0.00357 0.00146 2.04973 A69 2.09395 0.00018 0.00072 -0.00097 -0.00025 2.09370 A70 2.08507 -0.00027 -0.00058 0.00028 -0.00031 2.08475 A71 2.10413 0.00008 -0.00013 0.00062 0.00049 2.10462 A72 2.07390 0.00008 -0.00026 0.00075 0.00049 2.07439 A73 2.07713 -0.00017 -0.00049 0.00063 0.00014 2.07727 A74 2.13215 0.00009 0.00074 -0.00138 -0.00064 2.13152 A75 2.06614 0.00004 -0.00063 0.00121 0.00059 2.06673 A76 2.09510 -0.00002 0.00048 -0.00094 -0.00046 2.09464 A77 2.12194 -0.00002 0.00015 -0.00027 -0.00013 2.12181 A78 2.08149 0.00001 0.00022 -0.00037 -0.00014 2.08134 A79 2.12274 -0.00011 -0.00030 0.00018 -0.00013 2.12262 A80 2.07896 0.00010 0.00008 0.00019 0.00027 2.07922 A81 2.08335 0.00078 0.00071 0.00033 0.00104 2.08439 A82 2.05545 -0.00071 -0.00175 0.00171 -0.00004 2.05541 A83 2.14437 -0.00007 0.00105 -0.00206 -0.00101 2.14335 A84 3.13969 -0.00001 0.00001 -0.00026 -0.00025 3.13944 A85 3.14450 0.00001 0.00005 0.00034 0.00039 3.14489 D1 -0.00796 0.00043 0.00317 0.00766 0.01083 0.00287 D2 -3.13618 -0.00025 -0.01241 0.01839 0.00585 -3.13033 D3 0.01439 -0.00036 -0.00300 -0.00570 -0.00873 0.00566 D4 -3.10548 -0.00006 -0.00058 -0.00245 -0.00303 -3.10850 D5 1.18928 0.00022 -0.00198 0.01177 0.00979 1.19908 D6 -0.92309 -0.00059 -0.00135 -0.00149 -0.00287 -0.92597 D7 -3.02925 0.00061 0.00369 -0.00331 0.00039 -3.02885 D8 0.01270 -0.00039 -0.00360 -0.00078 -0.00440 0.00830 D9 3.07891 -0.00036 0.01156 -0.03591 -0.02430 3.05461 D10 -0.01435 0.00036 0.00345 0.00008 0.00355 -0.01080 D11 3.12138 0.00030 0.00852 -0.01241 -0.00389 3.11749 D12 -3.07166 0.00035 -0.01336 0.03894 0.02558 -3.04607 D13 0.06407 0.00029 -0.00829 0.02645 0.01815 0.08222 D14 -1.59139 0.00039 -0.00164 0.01060 0.00892 -1.58246 D15 2.56135 -0.00052 -0.00881 0.01483 0.00605 2.56740 D16 0.50418 0.00031 -0.00236 0.00758 0.00525 0.50943 D17 1.45827 0.00034 0.01668 -0.03183 -0.01521 1.44306 D18 -0.67218 -0.00057 0.00951 -0.02760 -0.01808 -0.69026 D19 -2.72935 0.00027 0.01596 -0.03485 -0.01888 -2.74823 D20 -0.00751 0.00032 0.00276 0.00127 0.00403 -0.00347 D21 3.13103 0.00006 0.00073 -0.00055 0.00019 3.13121 D22 -0.00066 -0.00012 -0.00080 -0.00122 -0.00203 -0.00269 D23 -3.13913 0.00014 0.00126 0.00063 0.00188 -3.13725 D24 0.00889 -0.00014 -0.00160 0.00062 -0.00097 0.00792 D25 -3.12656 -0.00008 -0.00690 0.01374 0.00684 -3.11971 D26 -0.00089 -0.00035 -0.00240 -0.00737 -0.00978 -0.01067 D27 3.12728 0.00026 0.01341 -0.01812 -0.00482 3.12246 D28 0.01252 0.00005 -0.00000 0.00286 0.00286 0.01538 D29 3.13986 0.00011 -0.00115 0.00697 0.00583 -3.13749 D30 0.92712 -0.00184 -0.02344 0.03469 0.01127 0.93839 D31 3.05010 0.00030 -0.02496 0.05384 0.02890 3.07900 D32 -1.12164 -0.00042 -0.02396 0.04772 0.02378 -1.09786 D33 3.04506 -0.00088 -0.01498 0.02857 0.01359 3.05865 D34 -1.11514 0.00125 -0.01649 0.04772 0.03122 -1.08392 D35 0.99630 0.00053 -0.01550 0.04159 0.02609 1.02240 D36 -1.13362 -0.00145 -0.02227 0.03839 0.01610 -1.11751 D37 0.98936 0.00068 -0.02379 0.05754 0.03374 1.02310 D38 3.10081 -0.00004 -0.02279 0.05142 0.02861 3.12942 D39 -1.04122 0.00091 0.00246 0.09931 0.10182 -0.93940 D40 1.06452 0.00169 0.01273 0.10326 0.11597 1.18050 D41 3.13487 0.00147 0.00977 0.09865 0.10844 -3.03987 D42 3.12175 0.00022 0.00329 0.08706 0.09037 -3.07107 D43 -1.05569 0.00100 0.01357 0.09100 0.10452 -0.95117 D44 1.01466 0.00078 0.01061 0.08639 0.09699 1.11165 D45 1.02995 -0.00053 -0.00279 0.09850 0.09573 1.12568 D46 3.13569 0.00025 0.00748 0.10245 0.10989 -3.03761 D47 -1.07714 0.00002 0.00453 0.09784 0.10236 -0.97479 D48 -0.03839 0.00020 0.00508 -0.04470 -0.03963 -0.07802 D49 -3.14155 0.00019 -0.00289 -0.02665 -0.02954 3.11209 D50 2.04206 -0.00045 0.00681 -0.05208 -0.04527 1.99679 D51 -1.06110 -0.00046 -0.00116 -0.03402 -0.03518 -1.09628 D52 -2.14256 -0.00059 0.00945 -0.05567 -0.04623 -2.18879 D53 1.03746 -0.00059 0.00148 -0.03762 -0.03613 1.00132 D54 0.98173 0.00223 0.00749 0.00376 0.01125 0.99298 D55 3.07932 0.00231 0.00739 0.00475 0.01214 3.09146 D56 -1.10557 0.00239 0.00584 0.00866 0.01451 -1.09106 D57 -1.11809 -0.00253 -0.00976 -0.00035 -0.01012 -1.12821 D58 0.97950 -0.00245 -0.00986 0.00064 -0.00923 0.97027 D59 3.07779 -0.00237 -0.01141 0.00456 -0.00686 3.07093 D60 3.07835 0.00003 -0.00042 0.00142 0.00101 3.07936 D61 -1.10724 0.00011 -0.00052 0.00241 0.00190 -1.10535 D62 0.99105 0.00019 -0.00207 0.00633 0.00427 0.99532 D63 2.36728 -0.00012 -0.00543 -0.00303 -0.00849 2.35880 D64 -0.75966 -0.00079 -0.02263 0.00875 -0.01388 -0.77355 D65 -1.79559 0.00043 0.00647 -0.00390 0.00258 -1.79301 D66 1.36065 -0.00024 -0.01072 0.00788 -0.00282 1.35783 D67 0.29948 -0.00018 -0.00237 -0.00057 -0.00295 0.29653 D68 -2.82747 -0.00085 -0.01956 0.01121 -0.00834 -2.83582 D69 -0.01825 0.00028 0.00239 0.00297 0.00538 -0.01286 D70 3.13882 0.00022 0.00358 -0.00141 0.00219 3.14101 D71 3.09951 -0.00004 -0.00029 -0.00054 -0.00083 3.09868 D72 -0.02661 -0.00010 0.00090 -0.00493 -0.00403 -0.03064 D73 2.85583 -0.00008 0.00053 -0.00451 -0.00399 2.85184 D74 -0.28470 -0.00010 -0.00150 -0.00064 -0.00214 -0.28684 D75 -0.30196 -0.00003 -0.00076 0.00011 -0.00064 -0.30260 D76 2.84070 -0.00005 -0.00278 0.00398 0.00120 2.84191 D77 3.12787 0.00002 -0.00114 0.00304 0.00190 3.12976 D78 -0.03719 0.00001 -0.00082 0.00207 0.00124 -0.03595 D79 -0.01479 0.00004 0.00087 -0.00080 0.00007 -0.01472 D80 3.10335 0.00003 0.00118 -0.00178 -0.00059 3.10275 D81 -3.13118 -0.00002 0.00125 -0.00334 -0.00209 -3.13327 D82 0.00473 -0.00006 0.00073 -0.00321 -0.00249 0.00224 D83 0.01146 -0.00004 -0.00073 0.00044 -0.00030 0.01116 D84 -3.13582 -0.00009 -0.00125 0.00056 -0.00069 -3.13651 D85 0.00737 -0.00001 -0.00041 0.00054 0.00013 0.00749 D86 3.13768 -0.00001 -0.00011 0.00001 -0.00010 3.13758 D87 -3.11099 -0.00000 -0.00073 0.00153 0.00080 -3.11020 D88 0.01932 0.00000 -0.00043 0.00100 0.00057 0.01989 D89 3.14104 0.00001 0.00023 -0.00015 0.00008 3.14112 D90 0.00354 -0.00001 -0.00018 0.00007 -0.00010 0.00344 D91 0.01062 0.00001 -0.00007 0.00036 0.00029 0.01091 D92 -3.12688 -0.00002 -0.00047 0.00058 0.00011 -3.12677 D93 3.13887 -0.00002 -0.00009 -0.00022 -0.00030 3.13857 D94 -0.00083 -0.00000 0.00010 -0.00025 -0.00015 -0.00098 D95 -0.00682 0.00001 0.00032 -0.00044 -0.00012 -0.00694 D96 3.13666 0.00002 0.00050 -0.00047 0.00003 3.13669 D97 -0.00077 0.00002 0.00014 0.00019 0.00032 -0.00044 D98 -3.13661 0.00006 0.00066 0.00006 0.00072 -3.13589 D99 3.13892 0.00000 -0.00005 0.00022 0.00017 3.13909 D100 0.00307 0.00004 0.00048 0.00009 0.00057 0.00365 D101 -3.10990 0.00018 -0.00628 0.01947 0.01316 -3.09674 D102 0.02127 0.00001 -0.00489 0.01226 0.00734 0.02860 D103 -0.00489 0.00022 0.00136 0.00215 0.00352 -0.00137 D104 3.12628 0.00006 0.00275 -0.00507 -0.00231 3.12397 D105 -0.02648 -0.00019 0.00497 -0.01586 -0.01090 -0.03738 D106 3.10890 -0.00024 0.00626 -0.01975 -0.01351 3.09538 D107 -3.13073 -0.00018 -0.00278 0.00177 -0.00101 -3.13173 D108 0.00465 -0.00023 -0.00150 -0.00212 -0.00362 0.00103 D109 -3.14089 -0.00008 0.00025 -0.00243 -0.00218 3.14012 D110 0.00223 -0.00007 -0.00047 -0.00048 -0.00095 0.00128 D111 0.01125 0.00009 -0.00115 0.00487 0.00372 0.01496 D112 -3.12883 0.00010 -0.00187 0.00682 0.00495 -3.12388 D113 -3.13908 -0.00008 -0.00110 0.00060 -0.00050 -3.13958 D114 -0.00085 0.00000 -0.00037 0.00098 0.00061 -0.00024 D115 0.00099 -0.00009 -0.00038 -0.00136 -0.00173 -0.00074 D116 3.13922 -0.00001 0.00035 -0.00098 -0.00063 3.13860 D117 -0.00134 0.00009 0.00028 0.00141 0.00169 0.00035 D118 3.13963 0.00010 0.00106 0.00013 0.00118 3.14081 D119 -3.13952 0.00000 -0.00046 0.00103 0.00057 -3.13895 D120 0.00145 0.00002 0.00032 -0.00026 0.00006 0.00151 D121 3.13393 0.00003 0.00195 -0.00350 -0.00156 3.13237 D122 -0.00154 0.00007 0.00068 0.00034 0.00101 -0.00053 D123 -0.00705 0.00001 0.00119 -0.00225 -0.00106 -0.00811 D124 3.14066 0.00006 -0.00008 0.00159 0.00151 -3.14101 Item Value Threshold Converged? Maximum Force 0.005421 0.000002 NO RMS Force 0.001015 0.000001 NO Maximum Displacement 0.573816 0.000006 NO RMS Displacement 0.136340 0.000004 NO Predicted change in Energy=-6.490692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008378 7.895608 6.604360 2 9 0 -2.073285 10.727742 2.935504 3 9 0 2.380135 9.764565 -0.020039 4 8 0 1.098106 8.306664 4.347663 5 7 0 1.158186 11.014907 5.088250 6 7 0 2.204775 10.690903 5.873964 7 7 0 2.771861 12.335592 4.422722 8 7 0 -0.521387 7.334273 6.462408 9 7 0 3.748394 4.459367 12.073348 10 6 0 3.142783 11.511644 5.436296 11 6 0 1.516082 11.987589 4.227737 12 6 0 -0.067097 10.269457 5.163220 13 6 0 -0.046404 9.091621 4.154089 14 6 0 -1.347457 8.240065 4.314725 15 6 0 -1.311029 7.010913 3.400305 16 6 0 -1.499301 7.804769 5.743842 17 6 0 -2.235478 7.262037 8.000171 18 6 0 -0.908723 7.029368 7.746172 19 6 0 2.961178 4.900922 11.340507 20 6 0 0.081248 6.492807 8.684023 21 6 0 -0.151552 6.487092 10.066632 22 6 0 0.787876 5.963646 10.940795 23 6 0 1.989570 5.441197 10.441318 24 6 0 2.237483 5.454108 9.062180 25 6 0 1.289287 5.976331 8.195343 26 6 0 0.044190 9.660144 2.750370 27 6 0 1.177863 9.431177 1.972500 28 6 0 1.278027 9.998255 0.709234 29 6 0 0.276425 10.801294 0.178392 30 6 0 -0.860201 11.037385 0.946623 31 6 0 -0.955957 10.468576 2.207452 32 1 0 4.132604 11.519491 5.870759 33 1 0 0.840731 12.390195 3.486039 34 1 0 0.987110 7.860633 5.207377 35 1 0 -2.204147 8.868484 4.052917 36 1 0 -2.790960 7.073483 8.908148 37 1 0 -1.065872 6.915838 10.466424 38 1 0 0.607028 5.963686 12.011182 39 1 0 3.171241 5.052638 8.680901 40 1 0 1.473225 5.984277 7.125984 41 1 0 1.981288 8.822142 2.368513 42 1 0 0.391731 11.229344 -0.811760 43 1 0 -1.673754 11.657063 0.583427 44 1 0 -0.910260 10.933494 4.965825 45 1 0 -0.144509 9.890340 6.184049 46 1 0 -0.421396 6.416321 3.618783 47 1 0 -2.197792 6.388777 3.549819 48 1 0 -1.272847 7.316788 2.351465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.728202 0.000000 3 F 8.741381 5.431012 0.000000 4 O 4.703707 4.232438 4.779738 0.000000 5 N 5.421151 3.893480 5.399179 2.808319 0.000000 6 N 5.960212 5.190155 5.968930 3.039557 1.348211 7 N 7.608165 5.317184 5.147986 4.363411 2.188855 8 N 2.553502 5.134498 7.506482 2.835569 4.272744 9 N 9.347275 12.517375 13.276569 9.028396 9.923501 10 C 7.230275 5.837450 5.779750 3.954456 2.075213 11 C 6.547014 4.017541 4.871553 3.706521 1.347102 12 C 4.045143 3.032744 5.754132 2.423920 1.436187 13 C 4.025863 2.875777 4.874863 1.401260 2.454123 14 C 2.849515 2.935577 5.916859 2.446692 3.817897 15 C 3.732245 3.822550 5.736378 2.894890 4.997814 16 C 1.739556 4.093897 7.218944 2.991277 4.218651 17 C 1.716704 6.139077 9.585942 5.054191 5.837831 18 C 2.542176 6.178730 8.866336 4.148338 5.217392 19 C 8.187480 11.399199 12.371525 7.998124 8.928735 20 C 3.979779 7.458027 9.578621 4.809168 5.876969 21 C 4.704540 8.516405 10.903770 6.130179 6.855713 22 C 6.078544 9.745130 11.709917 7.003954 7.739809 23 C 6.762091 10.039502 11.326255 6.792514 7.772566 24 C 6.286562 9.161337 10.054208 5.626894 6.919500 25 C 4.968378 7.845299 9.112254 4.502404 5.921018 26 C 5.223505 2.378601 3.625287 2.343927 2.922679 27 C 6.429364 3.630209 2.350919 2.629123 3.495208 28 C 7.585968 4.088976 1.342047 4.016468 4.497080 29 C 7.779847 3.623288 2.353673 4.927592 4.992979 30 C 6.818756 2.350128 3.613071 4.781096 4.607328 31 C 5.492303 1.358547 4.072697 3.670632 3.614841 32 H 8.041413 6.910546 6.391590 4.674426 3.116743 33 H 6.688863 3.399754 4.642874 4.181371 2.135247 34 H 4.232814 4.769459 5.735098 0.974871 3.161155 35 H 2.846602 2.173149 6.197384 3.362646 4.121205 36 H 2.455728 7.038548 10.662771 6.119118 6.761819 37 H 4.432699 8.500603 11.399829 6.637502 7.118536 38 H 6.785072 10.594727 12.741305 8.028713 8.587525 39 H 7.112116 9.629198 9.926452 5.802028 7.246252 40 H 4.900004 7.255227 8.135030 3.640503 5.436804 41 H 6.610419 4.515789 2.598542 2.227726 3.589246 42 H 8.813250 4.513302 2.593482 5.971656 5.953449 43 H 7.223670 2.560377 4.514392 5.751335 5.359634 44 H 4.039264 2.348865 6.087030 3.363911 2.073665 45 H 3.515305 3.869685 6.699280 2.724781 2.040206 46 H 4.218346 4.667329 5.683338 2.532498 5.079508 47 H 3.501116 4.384006 6.715448 3.895869 5.918652 48 H 4.629711 3.551958 4.995990 3.253625 5.203460 6 7 8 9 10 6 N 0.000000 7 N 2.265545 0.000000 8 N 4.364079 6.326057 0.000000 9 N 8.924526 11.023639 7.614379 0.000000 10 C 1.320995 1.357868 5.650617 9.703187 0.000000 11 C 2.205846 1.317614 5.549629 11.100043 2.081656 12 C 2.417473 3.588445 3.241847 9.801275 3.452669 13 C 3.253226 4.305593 2.939765 9.928390 4.203745 14 C 4.588702 5.809801 2.472932 10.022854 5.667751 15 C 5.658815 6.787307 3.178769 10.360011 6.651186 16 C 4.697539 6.365261 1.301545 8.876523 5.948482 17 C 5.999477 7.975747 2.303918 7.762246 7.318354 18 C 5.158087 7.262784 1.375153 6.856974 6.468463 19 C 7.998694 10.157062 6.468795 1.162642 8.865344 20 C 5.479946 7.715972 2.450879 5.391694 6.716357 21 C 6.387705 8.637420 3.720876 4.831993 7.585432 22 C 7.073001 9.328621 4.862997 3.508589 8.162437 23 C 6.961785 9.185214 5.071525 2.592484 7.951759 24 C 6.131053 8.316547 4.231453 3.512762 7.117608 25 C 5.334239 7.541279 2.850546 4.836043 6.456584 26 C 3.935407 4.170728 4.416875 11.299874 4.499281 27 C 4.226449 4.120685 5.238676 11.547886 4.493009 28 C 5.292736 4.635157 6.590425 12.881191 5.302148 29 C 6.014172 5.157094 7.221191 13.919936 6.030436 30 C 5.813159 5.192349 6.652197 13.722736 6.033735 31 C 4.845922 4.721207 5.302580 12.473067 5.321004 32 H 2.098355 2.148127 6.286949 9.405588 1.081002 33 H 3.232708 2.147003 6.022997 12.045515 3.142419 34 H 3.152375 4.881217 2.031679 8.144621 4.246081 35 H 5.106468 6.076039 3.315288 10.917893 6.122882 36 H 6.873818 8.874335 3.346733 7.721091 8.182930 37 H 6.785200 8.979324 4.062474 5.638582 8.008520 38 H 7.909792 10.142603 5.825866 3.483535 8.968780 39 H 6.372047 8.445887 4.874738 3.491959 7.228210 40 H 4.924941 7.023766 2.498259 5.654923 6.016166 41 H 3.978743 4.145976 5.023655 10.786116 4.241908 42 H 6.948090 5.855648 8.301740 14.937396 6.832729 43 H 6.630704 5.913044 7.387617 14.602219 6.838896 44 H 3.253769 3.977293 3.917317 10.683364 4.121014 45 H 2.501237 4.193655 2.598653 8.906964 3.740862 46 H 5.500424 6.773550 2.989789 9.627902 6.478351 47 H 6.579707 7.798976 3.491057 10.570256 7.637035 48 H 5.990534 6.770389 4.179097 11.308967 6.827209 11 12 13 14 15 11 C 0.000000 12 C 2.516657 0.000000 13 C 3.291416 1.551152 0.000000 14 C 4.717135 2.545132 1.563231 0.000000 15 C 5.783122 3.908112 2.548884 1.532418 0.000000 16 C 5.374671 2.909126 2.508827 1.501637 2.481496 17 C 7.115919 4.668484 4.788712 3.915051 4.698557 18 C 6.545457 4.228256 4.230784 3.665119 4.364487 19 C 10.143995 8.726424 8.846022 8.892459 9.260163 20 C 7.218716 5.165379 5.224024 4.917812 5.488583 21 C 8.193239 6.193292 6.461640 6.130867 6.786655 22 C 9.048940 7.256126 7.519284 7.324380 7.896909 23 C 9.038143 7.443137 7.549836 7.516951 7.933085 24 C 8.159573 6.610640 6.522039 6.568994 6.860934 25 C 7.206147 5.428119 5.274546 5.209233 5.551972 26 C 3.125073 2.491083 1.517187 2.529924 3.045892 27 C 3.425745 3.526093 2.524571 3.644449 3.753783 28 C 4.048949 4.660569 3.800412 4.794160 4.782184 29 C 4.397868 5.024876 4.339744 5.128952 5.221850 30 C 4.161168 4.358718 3.838764 4.405285 4.736695 31 C 3.535524 3.092941 2.551997 3.091946 3.674834 32 H 3.124872 4.438545 5.128900 6.573199 7.487560 33 H 1.080883 2.852126 3.480502 4.764291 5.794316 34 H 4.274491 2.629778 1.921691 2.528043 3.044500 35 H 4.857930 2.786123 2.171608 1.094244 2.161974 36 H 8.037742 5.626559 5.848637 4.954205 5.703547 37 H 8.444546 6.353604 6.754177 6.298910 7.071010 38 H 9.884118 8.117184 8.482031 8.260591 8.883852 39 H 8.406174 7.076447 6.867215 7.045695 7.197936 40 H 6.666440 4.958608 4.560374 4.576899 4.763060 41 H 3.700431 3.755128 2.715223 3.899628 3.896729 42 H 5.218777 6.068962 5.424158 6.183965 6.199681 43 H 4.854410 5.047901 4.688218 5.070003 5.445464 44 H 2.746457 1.091254 2.190357 2.805287 4.242418 45 H 3.314087 1.091702 2.183647 2.768549 4.171462 46 H 5.929897 4.166230 2.753979 2.160549 1.092117 47 H 6.752713 4.711964 3.506990 2.176102 1.093507 48 H 5.754555 4.251829 2.811343 2.170806 1.093199 16 17 18 19 20 16 C 0.000000 17 C 2.434652 0.000000 18 C 2.226960 1.370741 0.000000 19 C 7.723397 6.613467 5.694353 0.000000 20 C 3.586648 2.535072 1.465437 4.229066 0.000000 21 C 4.715847 3.035383 2.500381 3.718572 1.402083 22 C 5.969023 4.412909 3.770919 2.452018 2.423295 23 C 6.310703 5.208233 4.264528 1.429846 2.799225 24 C 5.522728 4.940026 3.756585 2.453675 2.423065 25 C 4.138752 3.757007 2.478284 3.720723 1.401754 26 C 3.845213 6.205499 5.725999 10.244485 6.726191 27 C 4.902594 7.258710 6.592254 10.557603 7.408179 28 C 6.154041 8.543382 7.944473 11.909650 8.793049 29 C 6.565562 8.945179 8.538343 12.907947 9.536609 30 C 5.819929 8.117708 7.893062 12.660645 9.022576 31 C 4.460621 6.743489 6.519800 11.391023 7.669974 32 H 6.747860 7.950646 7.006665 8.665785 7.042407 33 H 5.621348 7.492560 7.067375 11.057946 7.897787 34 H 2.544240 4.306169 3.275769 7.090283 3.844294 35 H 2.118378 4.261745 4.324420 9.774001 5.684542 36 H 3.495139 1.080989 2.212454 6.612373 2.938877 37 H 4.825022 2.751406 2.727152 4.587051 2.161433 38 H 6.863363 5.084660 4.650106 2.668575 3.409751 39 H 6.165590 5.880259 4.628961 2.672199 3.409127 40 H 3.749722 4.018874 2.674046 4.598898 2.150275 41 H 4.954028 7.206290 6.362815 9.840367 6.994399 42 H 7.634110 10.014583 9.621288 13.940179 10.616076 43 H 6.442087 8.639437 8.561877 13.521938 9.765717 44 H 3.277377 4.943991 4.792967 9.592524 5.876035 45 H 2.525638 3.818171 3.348046 7.818481 4.224224 46 H 2.757816 4.816917 4.201030 8.565236 5.090693 47 H 2.703085 4.535376 4.436377 9.461686 5.618265 48 H 3.434768 5.730405 5.414616 10.225765 6.527925 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.412196 1.402319 0.000000 24 C 2.789886 2.426970 1.401303 0.000000 25 C 2.416323 2.790893 2.412710 1.386794 0.000000 26 C 7.977109 9.016665 8.985250 7.895583 6.690926 27 C 8.714927 9.623210 9.396792 8.197770 7.118437 28 C 10.096180 11.009231 10.769705 9.557277 8.498107 29 C 10.796888 11.810748 11.704408 10.552718 9.411571 30 C 10.216747 11.328834 11.383662 10.326224 9.098270 31 C 8.846806 9.980312 10.086982 9.073601 7.815128 32 H 7.828434 8.231639 7.901156 7.110944 6.649418 33 H 8.895812 9.842597 9.898703 9.008528 7.969718 34 H 5.176439 6.042378 5.852584 4.713205 3.545398 35 H 6.785937 8.051904 8.375275 7.515235 6.142339 36 H 2.941498 4.262800 5.279056 5.285011 4.284887 37 H 1.086111 2.137307 3.392775 3.875655 3.404006 38 H 2.151900 1.085556 2.156128 3.408029 3.876372 39 H 3.875417 3.408443 2.155549 1.085567 2.151912 40 H 3.397077 3.875940 3.398969 2.148028 1.085092 41 H 8.322409 9.114782 8.752202 7.497631 6.521461 42 H 11.879542 12.884373 12.754902 11.586840 10.465546 43 H 10.907652 12.072684 12.216176 11.209981 9.949452 44 H 6.809138 7.955082 8.279817 7.530742 6.311993 45 H 5.163003 6.238181 6.517170 5.799800 4.628233 46 H 6.453881 7.434993 7.301412 6.134009 4.905602 47 H 6.831224 7.982574 8.119401 7.136624 5.823292 48 H 7.840249 8.936117 8.922272 7.799083 6.520144 26 27 28 29 30 26 C 0.000000 27 C 1.393815 0.000000 28 C 2.408923 1.388327 0.000000 29 C 2.823336 2.430769 1.389199 0.000000 30 C 2.442993 2.790346 2.389176 1.392062 0.000000 31 C 1.395928 2.384237 2.730668 2.397197 1.386508 32 H 5.468924 5.318644 6.091314 6.912957 7.029057 33 H 2.937493 3.340695 3.690969 3.712624 3.342439 34 H 3.188138 3.601031 4.988723 5.868838 5.626574 35 H 2.716316 4.010330 4.958037 4.990084 4.019874 36 H 7.255835 8.331476 9.609014 9.975675 9.100893 37 H 8.264439 9.138272 10.497519 11.078905 10.375744 38 H 9.987153 10.635999 12.019235 12.787755 12.260491 39 H 8.135033 8.255168 9.570311 10.663942 10.577749 40 H 5.890683 6.206993 7.571315 8.538444 8.316447 41 H 2.144857 1.083163 2.151981 3.408846 3.873388 42 H 3.907933 3.406393 2.148145 1.084861 2.167047 43 H 3.410961 3.875024 3.388286 2.167854 1.085256 44 H 2.727754 3.946797 4.876663 4.934088 4.020857 45 H 3.446556 4.438089 5.657637 6.088920 5.409118 46 H 3.390177 3.789094 4.917699 5.617049 5.356046 47 H 4.045671 4.810321 5.760085 6.079357 5.493209 48 H 2.717541 3.258870 4.048968 4.389108 3.998337 31 32 33 34 35 31 C 0.000000 32 H 6.357491 0.000000 33 H 2.924977 4.157096 0.000000 34 H 4.424525 4.870467 4.847821 0.000000 35 H 2.742993 7.105406 4.689891 3.540150 0.000000 36 H 7.732608 8.770887 8.417594 5.346880 5.209573 37 H 8.991365 8.326939 9.073560 5.724067 6.800116 38 H 10.901838 9.000080 10.678609 7.073516 8.926060 39 H 9.395301 7.116271 9.287498 4.971984 8.054422 40 H 7.085324 6.267893 7.394933 2.727283 5.593340 41 H 3.371067 4.916257 3.909059 3.157854 4.511898 42 H 3.392739 7.663836 4.474400 6.923345 5.998110 43 H 2.136631 7.854209 3.909638 6.547824 4.482728 44 H 2.797652 5.156818 2.716195 3.619508 2.602271 45 H 4.099527 4.587589 3.807786 2.520745 3.134968 46 H 4.324162 7.200879 6.107189 2.567793 3.062642 47 H 4.470891 8.472598 6.727088 3.880395 2.530236 48 H 3.170950 7.698509 5.611945 3.682311 2.483952 36 37 38 39 40 36 H 0.000000 37 H 2.330022 0.000000 38 H 4.733581 2.468089 0.000000 39 H 6.299468 4.961122 4.300694 0.000000 40 H 4.748237 4.298064 4.961439 2.483742 0.000000 41 H 8.282451 8.859759 10.150883 7.447912 5.562835 42 H 11.039807 12.162581 13.863670 11.661389 9.575393 43 H 9.568612 10.978268 12.969583 11.517877 9.213524 44 H 5.829119 6.813396 8.754325 8.065042 5.902714 45 H 4.728542 5.294838 7.066746 6.374310 4.331470 46 H 5.833017 6.896017 8.467284 6.355447 4.009577 47 H 5.434369 7.028404 8.924258 7.545846 5.140909 48 H 6.734536 8.127494 9.933527 8.058415 5.666792 41 42 43 44 45 41 H 0.000000 42 H 4.293652 0.000000 43 H 4.958088 2.528976 0.000000 44 H 4.423222 5.929857 4.506871 0.000000 45 H 4.496484 7.142957 6.068514 1.777249 0.000000 46 H 3.622711 6.592123 6.184429 4.739026 4.327362 47 H 4.978098 7.011426 6.068685 4.931255 4.839017 48 H 3.585495 5.299519 4.703687 4.477378 4.752369 46 47 48 46 H 0.000000 47 H 1.777948 0.000000 48 H 1.772542 1.775608 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2397098 0.0742682 0.0655775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3141.3700722254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3141.3153440603 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.034454 0.010708 -0.009610 Rot= 0.999999 -0.000014 0.000868 -0.000843 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24163914 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000326816 0.000443078 0.000257767 2 9 0.000426013 0.001552372 -0.000730531 3 9 -0.000766562 0.000151127 0.000387915 4 8 -0.001713046 -0.003055726 0.004008682 5 7 0.000192249 0.001623822 0.002103456 6 7 0.000266551 0.000183184 -0.000154060 7 7 0.000324074 0.000158355 -0.000044802 8 7 0.001731646 -0.000420569 -0.002370440 9 7 -0.000049037 0.000034801 -0.000061291 10 6 0.000378790 0.000202927 0.000157329 11 6 0.000792438 0.000201436 -0.000573001 12 6 0.001224932 0.000391074 -0.000005701 13 6 -0.002707270 -0.000461079 -0.000410547 14 6 0.000056925 -0.001571405 0.000963551 15 6 -0.000004185 -0.000005705 -0.000087909 16 6 -0.000238391 -0.000302981 0.000470699 17 6 -0.000743506 0.000114801 -0.000085449 18 6 0.000274875 -0.000155606 -0.000633348 19 6 0.000160066 -0.000107235 0.000189934 20 6 0.000435207 -0.000145218 0.000426751 21 6 0.000244748 -0.000154277 0.000088750 22 6 -0.000033242 0.000043096 -0.000043960 23 6 -0.000077728 0.000062669 -0.000003690 24 6 -0.000130706 0.000030299 -0.000141936 25 6 0.000335822 -0.000257004 0.000318131 26 6 -0.001130483 -0.000709388 -0.001355620 27 6 0.000282156 0.000211631 -0.000857653 28 6 0.000119800 0.000147696 -0.000167578 29 6 0.000402599 -0.000178756 0.000209077 30 6 -0.000083885 0.000059220 0.000284794 31 6 -0.000068485 -0.000232096 -0.000773645 32 1 0.000077023 0.000074367 0.000079289 33 1 0.000008291 0.000541512 0.000309963 34 1 -0.000062306 0.002471322 -0.000311516 35 1 0.000886593 -0.000979089 0.000419526 36 1 0.000006714 -0.000023283 -0.000173649 37 1 0.000074805 -0.000093588 -0.000099613 38 1 0.000054331 -0.000019673 -0.000169835 39 1 -0.000133111 0.000061071 0.000100507 40 1 -0.000093720 -0.000032281 0.000423248 41 1 -0.000093589 0.000067143 -0.000274262 42 1 -0.000014413 -0.000037808 0.000143543 43 1 0.000129700 -0.000100931 -0.000052113 44 1 -0.000489326 -0.000046877 -0.000437201 45 1 0.000192532 0.000364068 -0.000652018 46 1 -0.000358730 -0.000281033 -0.000430567 47 1 0.000030970 0.000145882 -0.000140874 48 1 0.000208687 0.000034656 -0.000100102 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008682 RMS 0.000750476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005410271 RMS 0.000933793 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 DE= 4.71D-04 DEPred=-6.49D-04 R=-7.26D-01 Trust test=-7.26D-01 RLast= 3.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00312 0.00393 0.00706 0.00825 Eigenvalues --- 0.01139 0.01168 0.01255 0.01419 0.01626 Eigenvalues --- 0.01690 0.01690 0.01708 0.01764 0.01793 Eigenvalues --- 0.01998 0.02067 0.02069 0.02131 0.02139 Eigenvalues --- 0.02148 0.02173 0.02174 0.02174 0.02196 Eigenvalues --- 0.02204 0.02208 0.02210 0.02228 0.02233 Eigenvalues --- 0.02242 0.02255 0.02261 0.02278 0.02347 Eigenvalues --- 0.02457 0.02514 0.02544 0.04386 0.04437 Eigenvalues --- 0.04781 0.05386 0.05469 0.05558 0.05665 Eigenvalues --- 0.05796 0.06450 0.07316 0.09272 0.12632 Eigenvalues --- 0.15738 0.15982 0.15994 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16278 Eigenvalues --- 0.16549 0.17434 0.19360 0.21052 0.22000 Eigenvalues --- 0.22384 0.22966 0.23131 0.23493 0.23706 Eigenvalues --- 0.23899 0.23925 0.24530 0.24676 0.24808 Eigenvalues --- 0.24925 0.24984 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26010 0.26955 0.28990 0.29038 Eigenvalues --- 0.30234 0.30737 0.33267 0.33781 0.34421 Eigenvalues --- 0.34482 0.34510 0.34570 0.34579 0.35043 Eigenvalues --- 0.35333 0.35410 0.35415 0.35447 0.35493 Eigenvalues --- 0.35505 0.35665 0.35787 0.35825 0.35833 Eigenvalues --- 0.35953 0.39233 0.40964 0.41602 0.42346 Eigenvalues --- 0.42819 0.43121 0.45341 0.45372 0.45653 Eigenvalues --- 0.46585 0.46622 0.46859 0.46895 0.47366 Eigenvalues --- 0.47681 0.47976 0.48080 0.49016 0.51876 Eigenvalues --- 0.52817 0.53562 0.54185 0.57151 0.58361 Eigenvalues --- 0.61676 0.63548 1.26193 RFO step: Lambda=-1.32689892D-03 EMin= 2.46963862D-03 Quartic linear search produced a step of -0.66433. Iteration 1 RMS(Cart)= 0.17814807 RMS(Int)= 0.00340919 Iteration 2 RMS(Cart)= 0.01078283 RMS(Int)= 0.00004080 Iteration 3 RMS(Cart)= 0.00002686 RMS(Int)= 0.00003970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28729 -0.00013 0.00087 -0.00158 -0.00069 3.28660 R2 3.24410 0.00000 -0.00046 0.00097 0.00049 3.24459 R3 2.56728 -0.00045 -0.00075 0.00024 -0.00051 2.56678 R4 2.53610 -0.00087 -0.00065 -0.00053 -0.00118 2.53492 R5 2.64800 -0.00061 0.00006 -0.00232 -0.00225 2.64574 R6 1.84224 -0.00140 -0.00107 0.00180 0.00073 1.84297 R7 2.54775 0.00051 0.00054 0.00028 0.00081 2.54856 R8 2.54565 0.00129 0.00038 0.00160 0.00197 2.54763 R9 2.71400 0.00319 0.00038 0.00775 0.00813 2.72213 R10 2.49632 0.00028 -0.00006 0.00062 0.00057 2.49688 R11 2.56600 -0.00010 0.00024 -0.00084 -0.00059 2.56541 R12 2.48993 0.00043 -0.00015 0.00126 0.00111 2.49104 R13 2.45956 0.00048 -0.00032 0.00305 0.00276 2.46233 R14 2.59866 0.00057 0.00064 0.00149 0.00212 2.60078 R15 2.19707 -0.00009 -0.00006 -0.00000 -0.00007 2.19701 R16 2.04280 0.00010 0.00010 0.00021 0.00030 2.04310 R17 2.04257 -0.00002 0.00030 -0.00052 -0.00022 2.04235 R18 2.93125 0.00327 -0.00254 0.01650 0.01396 2.94521 R19 2.06217 0.00043 0.00045 -0.00018 0.00028 2.06245 R20 2.06302 -0.00075 0.00036 -0.00182 -0.00146 2.06156 R21 2.95408 -0.00006 -0.00365 0.01590 0.01226 2.96634 R22 2.86707 0.00325 0.00198 0.00539 0.00737 2.87444 R23 2.89585 0.00053 0.00010 0.00224 0.00235 2.89820 R24 2.83768 -0.00132 -0.00302 0.01087 0.00784 2.84553 R25 2.06782 -0.00136 0.00045 -0.00295 -0.00250 2.06533 R26 2.06380 -0.00023 0.00005 -0.00044 -0.00039 2.06341 R27 2.06643 -0.00013 -0.00009 0.00005 -0.00004 2.06639 R28 2.06585 0.00011 -0.00016 0.00020 0.00004 2.06588 R29 2.59033 0.00121 0.00090 -0.00107 -0.00020 2.59013 R30 2.04277 -0.00015 -0.00019 -0.00022 -0.00041 2.04236 R31 2.76927 0.00140 0.00104 0.00237 0.00342 2.77269 R32 2.70202 0.00018 0.00005 0.00033 0.00038 2.70240 R33 2.64955 -0.00002 -0.00002 -0.00000 -0.00002 2.64953 R34 2.64893 0.00005 -0.00038 0.00091 0.00053 2.64946 R35 2.61895 -0.00012 -0.00027 0.00001 -0.00027 2.61868 R36 2.05245 -0.00014 -0.00018 -0.00017 -0.00035 2.05210 R37 2.65000 -0.00025 -0.00005 -0.00043 -0.00048 2.64952 R38 2.05140 -0.00018 -0.00022 -0.00020 -0.00043 2.05098 R39 2.64808 -0.00014 -0.00003 -0.00035 -0.00038 2.64770 R40 2.62066 -0.00014 -0.00023 -0.00000 -0.00023 2.62043 R41 2.05142 -0.00017 -0.00021 -0.00023 -0.00043 2.05099 R42 2.05053 -0.00043 -0.00019 -0.00069 -0.00088 2.04964 R43 2.63393 0.00076 0.00086 -0.00039 0.00047 2.63440 R44 2.63792 0.00145 -0.00033 0.00283 0.00250 2.64042 R45 2.62356 -0.00046 -0.00038 -0.00039 -0.00078 2.62278 R46 2.04688 -0.00021 -0.00012 -0.00023 -0.00034 2.04654 R47 2.62520 -0.00105 -0.00064 -0.00116 -0.00180 2.62341 R48 2.63062 -0.00057 -0.00016 -0.00083 -0.00099 2.62963 R49 2.05009 -0.00015 -0.00024 -0.00010 -0.00034 2.04975 R50 2.62012 -0.00027 -0.00043 0.00001 -0.00041 2.61971 R51 2.05084 -0.00014 -0.00026 -0.00001 -0.00028 2.05056 A1 1.56316 -0.00076 -0.00214 0.00527 0.00318 1.56634 A2 1.85994 -0.00208 0.00238 -0.00893 -0.00655 1.85338 A3 1.91724 -0.00098 0.00040 -0.00461 -0.00420 1.91304 A4 2.10264 -0.00036 -0.00053 0.00040 -0.00008 2.10256 A5 2.25853 0.00136 0.00132 0.00360 0.00497 2.26350 A6 1.78116 0.00073 -0.00058 0.00441 0.00381 1.78498 A7 1.78293 0.00010 0.00011 0.00009 0.00020 1.78312 A8 1.96483 -0.00106 -0.00317 0.00774 0.00463 1.96947 A9 2.01567 -0.00014 0.00039 -0.00225 -0.00186 2.01381 A10 2.11944 0.00010 -0.00033 0.00157 0.00123 2.12067 A11 2.14805 0.00004 -0.00004 0.00062 0.00057 2.14861 A12 1.92771 0.00029 -0.00035 0.00246 0.00209 1.92981 A13 2.14276 0.00010 0.00092 -0.00077 0.00017 2.14293 A14 2.21262 -0.00039 -0.00052 -0.00169 -0.00220 2.21042 A15 1.92707 0.00541 0.00331 0.02222 0.02548 1.95256 A16 1.91124 -0.00117 -0.00175 0.00426 0.00237 1.91361 A17 1.86456 -0.00207 0.00096 -0.01473 -0.01368 1.85088 A18 1.93338 -0.00176 -0.00232 0.00030 -0.00220 1.93117 A19 1.92366 -0.00128 -0.00002 -0.00886 -0.00879 1.91487 A20 1.90252 0.00082 -0.00012 -0.00392 -0.00408 1.89844 A21 1.92451 -0.00096 -0.00088 -0.00287 -0.00369 1.92083 A22 1.93954 -0.00291 -0.00782 0.00635 -0.00147 1.93807 A23 1.86393 0.00219 0.00598 -0.01216 -0.00620 1.85773 A24 1.91313 0.00274 -0.00209 0.01063 0.00856 1.92168 A25 1.89460 -0.00103 0.00272 0.00364 0.00636 1.90095 A26 1.92719 -0.00005 0.00246 -0.00626 -0.00388 1.92331 A27 1.93460 0.00100 0.00068 0.00184 0.00239 1.93699 A28 1.91757 -0.00112 -0.01047 0.03735 0.02687 1.94444 A29 1.89038 0.00006 0.00473 -0.01695 -0.01220 1.87819 A30 1.91536 -0.00073 -0.00237 0.00206 -0.00050 1.91487 A31 1.91397 -0.00072 0.00077 -0.00971 -0.00898 1.90500 A32 1.89127 0.00153 0.00683 -0.01529 -0.00842 1.88285 A33 1.91419 0.00088 0.00172 -0.00034 0.00138 1.91557 A34 1.93422 -0.00011 -0.00166 0.00295 0.00129 1.93551 A35 1.92720 -0.00017 0.00063 -0.00105 -0.00041 1.92679 A36 1.90020 -0.00029 -0.00052 0.00042 -0.00011 1.90009 A37 1.89211 -0.00035 0.00055 -0.00166 -0.00110 1.89101 A38 1.89515 0.00002 -0.00072 -0.00040 -0.00112 1.89402 A39 1.97967 0.00146 0.00347 -0.00850 -0.00516 1.97450 A40 2.14524 0.00188 0.00061 -0.00497 -0.00460 2.14065 A41 2.15824 -0.00334 -0.00412 0.01379 0.00943 2.16767 A42 1.92597 0.00066 0.00108 -0.00105 -0.00000 1.92597 A43 2.11293 -0.00039 -0.00118 0.00120 0.00003 2.11296 A44 2.24389 -0.00027 0.00020 -0.00049 -0.00029 2.24360 A45 1.99104 -0.00029 0.00073 -0.00349 -0.00277 1.98827 A46 2.08100 0.00108 0.00070 0.00319 0.00390 2.08490 A47 2.21109 -0.00079 -0.00146 0.00033 -0.00112 2.20996 A48 2.11814 -0.00040 0.00018 -0.00155 -0.00137 2.11676 A49 2.08746 0.00090 0.00059 0.00238 0.00297 2.09043 A50 2.07758 -0.00050 -0.00077 -0.00082 -0.00159 2.07599 A51 2.10713 0.00029 0.00039 0.00060 0.00099 2.10812 A52 2.09572 -0.00020 0.00023 -0.00098 -0.00075 2.09497 A53 2.08008 -0.00010 -0.00061 0.00038 -0.00024 2.07985 A54 2.09085 0.00007 0.00043 -0.00026 0.00017 2.09102 A55 2.10483 -0.00000 -0.00068 0.00082 0.00014 2.10497 A56 2.08745 -0.00007 0.00025 -0.00055 -0.00031 2.08715 A57 2.09334 0.00009 0.00048 -0.00025 0.00023 2.09357 A58 2.09692 0.00011 0.00046 -0.00014 0.00031 2.09724 A59 2.09292 -0.00019 -0.00094 0.00040 -0.00054 2.09237 A60 2.09172 0.00011 0.00049 -0.00020 0.00029 2.09201 A61 2.08799 -0.00010 0.00016 -0.00053 -0.00036 2.08762 A62 2.10347 -0.00001 -0.00065 0.00072 0.00007 2.10355 A63 2.10607 0.00022 0.00040 0.00031 0.00071 2.10678 A64 2.07940 -0.00012 -0.00029 0.00067 0.00038 2.07978 A65 2.09770 -0.00011 -0.00011 -0.00099 -0.00110 2.09660 A66 2.09828 -0.00108 0.00118 -0.00579 -0.00460 2.09368 A67 2.13421 0.00248 0.00003 0.00762 0.00765 2.14186 A68 2.04973 -0.00141 -0.00097 -0.00221 -0.00318 2.04655 A69 2.09370 0.00062 0.00017 0.00158 0.00174 2.09544 A70 2.08475 -0.00011 0.00021 -0.00134 -0.00113 2.08363 A71 2.10462 -0.00051 -0.00033 -0.00031 -0.00064 2.10398 A72 2.07439 -0.00005 -0.00033 0.00049 0.00017 2.07456 A73 2.07727 -0.00026 -0.00010 -0.00067 -0.00077 2.07651 A74 2.13152 0.00031 0.00042 0.00018 0.00060 2.13211 A75 2.06673 -0.00008 -0.00039 -0.00028 -0.00067 2.06606 A76 2.09464 0.00005 0.00030 0.00011 0.00041 2.09506 A77 2.12181 0.00003 0.00008 0.00017 0.00025 2.12206 A78 2.08134 0.00033 0.00009 0.00053 0.00063 2.08198 A79 2.12262 -0.00026 0.00008 -0.00105 -0.00097 2.12164 A80 2.07922 -0.00007 -0.00018 0.00052 0.00034 2.07956 A81 2.08439 0.00150 -0.00069 0.00466 0.00395 2.08834 A82 2.05541 -0.00174 0.00003 -0.00497 -0.00496 2.05045 A83 2.14335 0.00023 0.00067 0.00021 0.00087 2.14422 A84 3.13944 0.00002 0.00017 0.00011 0.00028 3.13972 A85 3.14489 -0.00001 -0.00026 0.00048 0.00022 3.14512 D1 0.00287 -0.00008 -0.00719 0.02032 0.01308 0.01595 D2 -3.13033 -0.00051 -0.00389 -0.01956 -0.02325 3.12961 D3 0.00566 0.00005 0.00580 -0.01670 -0.01088 -0.00522 D4 -3.10850 0.00006 0.00201 -0.00461 -0.00261 -3.11111 D5 1.19908 -0.00057 -0.00650 -0.00955 -0.01607 1.18300 D6 -0.92597 -0.00143 0.00191 -0.02532 -0.02340 -0.94936 D7 -3.02885 -0.00105 -0.00026 -0.01375 -0.01401 -3.04287 D8 0.00830 -0.00000 0.00292 -0.01189 -0.00896 -0.00066 D9 3.05461 0.00025 0.01614 -0.01772 -0.00159 3.05303 D10 -0.01080 -0.00000 -0.00236 0.01041 0.00804 -0.00275 D11 3.11749 0.00036 0.00258 0.01111 0.01368 3.13117 D12 -3.04607 -0.00014 -0.01700 0.01721 0.00022 -3.04586 D13 0.08222 0.00023 -0.01206 0.01790 0.00585 0.08807 D14 -1.58246 0.00018 -0.00593 0.01566 0.00981 -1.57265 D15 2.56740 -0.00037 -0.00402 -0.00206 -0.00612 2.56127 D16 0.50943 0.00044 -0.00349 0.00860 0.00506 0.51449 D17 1.44306 0.00031 0.01010 0.00801 0.01820 1.46126 D18 -0.69026 -0.00024 0.01201 -0.00970 0.00227 -0.68799 D19 -2.74823 0.00057 0.01254 0.00095 0.01345 -2.73477 D20 -0.00347 0.00000 -0.00268 0.01006 0.00739 0.00392 D21 3.13121 -0.00007 -0.00012 0.00044 0.00032 3.13153 D22 -0.00269 -0.00001 0.00135 -0.00418 -0.00283 -0.00552 D23 -3.13725 0.00007 -0.00125 0.00561 0.00436 -3.13288 D24 0.00792 0.00001 0.00064 -0.00383 -0.00319 0.00473 D25 -3.11971 -0.00038 -0.00455 -0.00456 -0.00912 -3.12883 D26 -0.01067 0.00010 0.00649 -0.01808 -0.01156 -0.02223 D27 3.12246 0.00056 0.00320 0.02204 0.02534 -3.13538 D28 0.01538 -0.00007 -0.00190 0.00486 0.00298 0.01836 D29 -3.13749 -0.00006 -0.00387 0.00724 0.00337 -3.13412 D30 0.93839 0.00078 -0.00749 -0.05370 -0.06122 0.87717 D31 3.07900 -0.00167 -0.01920 -0.04055 -0.05980 3.01921 D32 -1.09786 -0.00072 -0.01579 -0.03956 -0.05537 -1.15323 D33 3.05865 0.00176 -0.00903 -0.03318 -0.04220 3.01645 D34 -1.08392 -0.00069 -0.02074 -0.02003 -0.04078 -1.12470 D35 1.02240 0.00026 -0.01733 -0.01904 -0.03635 0.98605 D36 -1.11751 0.00080 -0.01070 -0.04374 -0.05442 -1.17193 D37 1.02310 -0.00166 -0.02241 -0.03059 -0.05300 0.97010 D38 3.12942 -0.00070 -0.01901 -0.02961 -0.04857 3.08085 D39 -0.93940 -0.00192 -0.06764 -0.06626 -0.13396 -1.07336 D40 1.18050 -0.00293 -0.07705 -0.03753 -0.11452 1.06597 D41 -3.03987 -0.00168 -0.07204 -0.04467 -0.11675 3.12656 D42 -3.07107 -0.00064 -0.06004 -0.07409 -0.13416 3.07796 D43 -0.95117 -0.00164 -0.06944 -0.04536 -0.11472 -1.06589 D44 1.11165 -0.00040 -0.06443 -0.05250 -0.11695 0.99470 D45 1.12568 -0.00107 -0.06360 -0.08139 -0.14502 0.98066 D46 -3.03761 -0.00207 -0.07300 -0.05266 -0.12558 3.12000 D47 -0.97479 -0.00083 -0.06800 -0.05979 -0.12781 -1.10259 D48 -0.07802 0.00006 0.02633 0.00929 0.03562 -0.04240 D49 3.11209 0.00036 0.01962 0.01909 0.03874 -3.13235 D50 1.99679 -0.00042 0.03007 0.00115 0.03121 2.02800 D51 -1.09628 -0.00012 0.02337 0.01095 0.03433 -1.06195 D52 -2.18879 0.00227 0.03071 0.01267 0.04336 -2.14543 D53 1.00132 0.00258 0.02401 0.02248 0.04648 1.04780 D54 0.99298 -0.00045 -0.00747 0.03018 0.02268 1.01566 D55 3.09146 -0.00030 -0.00806 0.03235 0.02426 3.11572 D56 -1.09106 -0.00046 -0.00964 0.03309 0.02343 -1.06764 D57 -1.12821 0.00078 0.00672 -0.01926 -0.01251 -1.14072 D58 0.97027 0.00093 0.00613 -0.01709 -0.01092 0.95934 D59 3.07093 0.00077 0.00456 -0.01635 -0.01176 3.05917 D60 3.07936 -0.00021 -0.00067 0.00410 0.00342 3.08278 D61 -1.10535 -0.00006 -0.00126 0.00627 0.00500 -1.10035 D62 0.99532 -0.00022 -0.00284 0.00701 0.00417 0.99948 D63 2.35880 -0.00015 0.00564 -0.03075 -0.02511 2.33369 D64 -0.77355 -0.00065 0.00922 -0.07460 -0.06542 -0.83897 D65 -1.79301 -0.00010 -0.00171 -0.00281 -0.00448 -1.79750 D66 1.35783 -0.00060 0.00187 -0.04666 -0.04479 1.31303 D67 0.29653 -0.00048 0.00196 -0.02261 -0.02062 0.27591 D68 -2.83582 -0.00098 0.00554 -0.06645 -0.06093 -2.89675 D69 -0.01286 -0.00001 -0.00358 0.01060 0.00699 -0.00587 D70 3.14101 -0.00003 -0.00145 0.00799 0.00652 -3.13566 D71 3.09868 -0.00002 0.00055 -0.00261 -0.00207 3.09661 D72 -0.03064 -0.00004 0.00268 -0.00521 -0.00253 -0.03317 D73 2.85184 0.00001 0.00265 -0.00473 -0.00207 2.84977 D74 -0.28684 -0.00006 0.00142 -0.00603 -0.00460 -0.29145 D75 -0.30260 0.00002 0.00042 -0.00204 -0.00163 -0.30422 D76 2.84191 -0.00005 -0.00080 -0.00335 -0.00416 2.83775 D77 3.12976 -0.00003 -0.00126 0.00073 -0.00052 3.12924 D78 -0.03595 -0.00001 -0.00082 0.00042 -0.00040 -0.03634 D79 -0.01472 0.00004 -0.00004 0.00204 0.00200 -0.01273 D80 3.10275 0.00006 0.00039 0.00173 0.00212 3.10488 D81 -3.13327 0.00003 0.00139 -0.00080 0.00059 -3.13268 D82 0.00224 0.00002 0.00165 -0.00229 -0.00063 0.00161 D83 0.01116 -0.00003 0.00020 -0.00208 -0.00188 0.00928 D84 -3.13651 -0.00005 0.00046 -0.00356 -0.00310 -3.13962 D85 0.00749 -0.00002 -0.00008 -0.00070 -0.00078 0.00671 D86 3.13758 -0.00000 0.00007 -0.00035 -0.00029 3.13729 D87 -3.11020 -0.00003 -0.00053 -0.00037 -0.00090 -3.11110 D88 0.01989 -0.00002 -0.00038 -0.00003 -0.00040 0.01949 D89 3.14112 0.00001 -0.00005 0.00059 0.00053 -3.14153 D90 0.00344 -0.00001 0.00007 -0.00062 -0.00055 0.00288 D91 0.01091 -0.00001 -0.00019 0.00023 0.00004 0.01095 D92 -3.12677 -0.00003 -0.00007 -0.00098 -0.00105 -3.12781 D93 3.13857 -0.00000 0.00020 -0.00062 -0.00042 3.13815 D94 -0.00098 -0.00000 0.00010 -0.00017 -0.00006 -0.00104 D95 -0.00694 0.00002 0.00008 0.00059 0.00067 -0.00628 D96 3.13669 0.00002 -0.00002 0.00105 0.00103 3.13772 D97 -0.00044 0.00000 -0.00022 0.00077 0.00056 0.00012 D98 -3.13589 0.00002 -0.00048 0.00227 0.00179 -3.13410 D99 3.13909 0.00000 -0.00011 0.00031 0.00020 3.13929 D100 0.00365 0.00002 -0.00038 0.00180 0.00142 0.00507 D101 -3.09674 0.00005 -0.00875 0.01336 0.00461 -3.09212 D102 0.02860 0.00016 -0.00488 0.00815 0.00327 0.03188 D103 -0.00137 -0.00013 -0.00234 0.00429 0.00196 0.00060 D104 3.12397 -0.00003 0.00153 -0.00091 0.00062 3.12460 D105 -0.03738 0.00053 0.00724 -0.00196 0.00530 -0.03208 D106 3.09538 -0.00022 0.00898 -0.01533 -0.00636 3.08902 D107 -3.13173 0.00082 0.00067 0.00769 0.00839 -3.12335 D108 0.00103 0.00007 0.00240 -0.00567 -0.00327 -0.00224 D109 3.14012 0.00009 0.00145 -0.00131 0.00013 3.14025 D110 0.00128 0.00009 0.00063 -0.00032 0.00030 0.00158 D111 0.01496 -0.00002 -0.00247 0.00396 0.00149 0.01646 D112 -3.12388 -0.00002 -0.00329 0.00496 0.00166 -3.12222 D113 -3.13958 0.00002 0.00033 -0.00155 -0.00122 -3.14080 D114 -0.00024 -0.00007 -0.00040 -0.00063 -0.00103 -0.00127 D115 -0.00074 0.00003 0.00115 -0.00254 -0.00139 -0.00213 D116 3.13860 -0.00007 0.00042 -0.00162 -0.00120 3.13740 D117 0.00035 -0.00009 -0.00112 0.00127 0.00015 0.00051 D118 3.14081 -0.00021 -0.00078 -0.00030 -0.00107 3.13974 D119 -3.13895 0.00001 -0.00038 0.00034 -0.00004 -3.13899 D120 0.00151 -0.00011 -0.00004 -0.00123 -0.00127 0.00024 D121 3.13237 -0.00068 0.00103 -0.01021 -0.00915 3.12323 D122 -0.00053 0.00004 -0.00067 0.00290 0.00223 0.00170 D123 -0.00811 -0.00057 0.00070 -0.00868 -0.00795 -0.01606 D124 -3.14101 0.00016 -0.00100 0.00443 0.00343 -3.13759 Item Value Threshold Converged? Maximum Force 0.005410 0.000002 NO RMS Force 0.000934 0.000001 NO Maximum Displacement 0.724310 0.000006 NO RMS Displacement 0.181706 0.000004 NO Predicted change in Energy=-7.447377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965682 7.973023 6.721247 2 9 0 -2.062001 10.752578 2.762100 3 9 0 2.443191 9.455179 0.025031 4 8 0 1.095019 8.502329 4.492914 5 7 0 1.079211 11.257207 5.050875 6 7 0 2.062933 11.010247 5.939769 7 7 0 2.734133 12.548245 4.419685 8 7 0 -0.500842 7.350923 6.519706 9 7 0 3.752774 4.136277 11.969890 10 6 0 3.030092 11.804621 5.516222 11 6 0 1.498724 12.172621 4.154479 12 6 0 -0.145819 10.500287 5.088125 13 6 0 -0.067324 9.224357 4.196565 14 6 0 -1.348066 8.340986 4.404810 15 6 0 -1.334434 7.125080 3.470198 16 6 0 -1.472879 7.882074 5.833521 17 6 0 -2.188921 7.274800 8.084000 18 6 0 -0.874520 7.009974 7.799646 19 6 0 2.971608 4.629304 11.263946 20 6 0 0.112408 6.408123 8.703281 21 6 0 -0.101054 6.362711 10.088263 22 6 0 0.831337 5.778776 10.930855 23 6 0 2.007323 5.232728 10.397303 24 6 0 2.236160 5.282859 9.015925 25 6 0 1.295046 5.865784 8.180844 26 6 0 0.048027 9.646943 2.739916 27 6 0 1.195566 9.333729 2.012963 28 6 0 1.328290 9.768961 0.701755 29 6 0 0.347067 10.520617 0.069735 30 6 0 -0.803947 10.839806 0.783641 31 6 0 -0.933573 10.401641 2.092462 32 1 0 3.981752 11.857825 6.026541 33 1 0 0.879800 12.519835 3.339355 34 1 0 0.976897 8.155882 5.396874 35 1 0 -2.218285 8.960676 4.174191 36 1 0 -2.736063 7.068995 8.993036 37 1 0 -0.994753 6.807856 10.515330 38 1 0 0.664966 5.748775 12.002938 39 1 0 3.149663 4.862030 8.608035 40 1 0 1.464631 5.900685 7.110127 41 1 0 1.985415 8.763763 2.486382 42 1 0 0.488402 10.846056 -0.955276 43 1 0 -1.602634 11.425950 0.340925 44 1 0 -0.978580 11.134714 4.779632 45 1 0 -0.290976 10.212591 6.130377 46 1 0 -0.436854 6.530304 3.651479 47 1 0 -2.214152 6.496798 3.634721 48 1 0 -1.328436 7.447487 2.425620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921119 0.000000 3 F 8.734529 5.428770 0.000000 4 O 4.662073 4.245717 4.763136 0.000000 5 N 5.471486 3.919229 5.510612 2.810858 0.000000 6 N 5.926416 5.213353 6.127556 3.052850 1.348640 7 N 7.662749 5.382834 5.381885 4.365946 2.191791 8 N 2.550111 5.303592 7.434785 2.824959 4.462408 9 N 9.349146 12.742466 13.140981 9.057110 10.282429 10 C 7.216823 5.883995 6.001458 3.961918 2.078977 11 C 6.644986 4.078481 5.032777 3.707904 1.348147 12 C 4.123806 3.024202 5.781880 2.426065 1.440490 13 C 4.042318 2.893422 4.874183 1.400067 2.485330 14 C 2.849203 3.003993 5.898942 2.449992 3.848820 15 C 3.734876 3.766895 5.618628 2.974056 5.039712 16 C 1.739193 4.245054 7.179750 2.962439 4.303163 17 C 1.716965 6.358748 9.547643 5.018665 5.978303 18 C 2.542316 6.387024 8.799481 4.128037 5.423264 19 C 8.189505 11.623816 12.242609 8.023015 9.279683 20 C 3.981459 7.674633 9.488368 4.804001 6.147227 21 C 4.704891 8.762928 10.830751 6.108722 7.122106 22 C 6.078888 9.991930 11.621144 6.995309 8.040448 23 C 6.764125 10.262771 11.207278 6.810609 8.108022 24 C 6.289809 9.354269 9.913994 5.667876 7.263125 25 C 4.972392 8.032018 8.984390 4.537864 6.237846 26 C 5.266445 2.382255 3.625490 2.340798 2.999470 27 C 6.429264 3.631264 2.350147 2.617536 3.597529 28 C 7.609065 4.087370 1.341424 4.003955 4.603451 29 C 7.855390 3.620255 2.351784 4.919088 5.088256 30 C 6.938783 2.346190 3.610621 4.777926 4.682926 31 C 5.608324 1.358279 4.070945 3.672158 3.679062 32 H 7.990066 6.957378 6.645149 4.684506 3.120483 33 H 6.848242 3.480030 4.777138 4.185376 2.136187 34 H 4.163091 4.787460 5.717944 0.975255 3.122243 35 H 2.832235 2.286775 6.260145 3.360008 4.112920 36 H 2.455813 7.269643 10.627495 6.081343 6.902033 37 H 4.431393 8.764270 11.352274 6.596050 7.345632 38 H 6.784184 10.856680 12.663719 8.010460 8.879505 39 H 7.115876 9.799743 9.760332 5.865796 7.605160 40 H 4.906474 7.408329 7.986901 3.708769 5.751642 41 H 6.562981 4.518073 2.597279 2.210729 3.689863 42 H 8.894606 4.509122 2.591667 5.961863 6.049128 43 H 7.381674 2.554709 4.511366 5.750122 5.422582 44 H 4.208887 2.321695 6.093897 3.363253 2.079201 45 H 3.538198 3.843619 6.732354 2.743586 2.033214 46 H 4.230825 4.610824 5.477287 2.635058 5.157554 47 H 3.502953 4.346985 6.593384 3.963491 5.959297 48 H 4.627005 3.402200 4.900900 3.355523 5.215620 6 7 8 9 10 6 N 0.000000 7 N 2.264200 0.000000 8 N 4.505543 6.472040 0.000000 9 N 9.298892 11.349204 7.624414 0.000000 10 C 1.321294 1.357557 5.771473 10.048661 0.000000 11 C 2.203793 1.318204 5.730736 11.434343 2.082031 12 C 2.421557 3.596535 3.477637 10.151765 3.459908 13 C 3.281181 4.352720 3.015739 10.045212 4.241843 14 C 4.595211 5.862218 2.484110 10.046322 5.692123 15 C 5.721486 6.845837 3.169445 10.346854 6.718140 16 C 4.722151 6.439800 1.303007 8.887827 5.980284 17 C 6.052236 8.091532 2.302699 7.762358 7.372304 18 C 5.299995 7.424214 1.376273 6.860095 6.591559 19 C 8.359963 10.469475 6.478651 1.162606 9.193743 20 C 5.711488 7.932449 2.456206 5.392984 6.913206 21 C 6.594879 8.856178 3.724378 4.832134 7.766725 22 C 7.334579 9.583406 4.868735 3.508873 8.394258 23 C 7.297426 9.475070 5.080688 2.592650 8.249896 24 C 6.503516 8.611576 4.242543 3.512930 7.443899 25 C 5.663706 7.802087 2.861857 4.836165 6.736495 26 C 4.019639 4.295851 4.456431 11.370356 4.610440 27 C 4.356930 4.300304 5.207692 11.519254 4.663005 28 C 5.432980 4.850136 6.560578 12.828722 5.497193 29 C 6.135244 5.360170 7.236576 13.927394 6.205763 30 C 5.902008 5.353278 6.720612 13.814238 6.166688 31 C 4.914389 4.845198 5.393944 12.600802 5.422281 32 H 2.099473 2.148306 6.375659 9.746699 1.081163 33 H 3.231225 2.146269 6.224023 12.370294 3.142298 34 H 3.101872 4.830697 2.022974 8.189460 4.188454 35 H 5.064270 6.120242 3.323005 10.940809 6.118377 36 H 6.919990 8.992261 3.345603 7.717998 8.231824 37 H 6.924254 9.165890 4.062496 5.638447 8.133764 38 H 8.148584 10.393266 5.830250 3.483648 9.183930 39 H 6.789787 8.763153 4.886910 3.491780 7.600867 40 H 5.275919 7.282868 2.512940 5.653851 6.312500 41 H 4.120507 4.315152 4.944219 10.699257 4.417929 42 H 7.074443 6.068852 8.310831 14.924382 7.018498 43 H 6.704942 6.058331 7.483123 14.732704 6.956238 44 H 3.257638 3.988968 4.192036 11.093405 4.130471 45 H 2.492683 4.187246 2.895646 9.347374 3.733796 46 H 5.617391 6.845502 2.983996 9.616668 6.581443 47 H 6.631585 7.856316 3.462384 10.519093 7.695136 48 H 6.045154 6.818981 4.178012 11.308223 6.894433 11 12 13 14 15 11 C 0.000000 12 C 2.524464 0.000000 13 C 3.338643 1.558537 0.000000 14 C 4.779990 2.564157 1.569717 0.000000 15 C 5.828610 3.927151 2.557370 1.533660 0.000000 16 C 5.482554 3.028488 2.541049 1.505787 2.485458 17 C 7.282068 4.853175 4.838812 3.921764 4.694650 18 C 6.750737 4.479468 4.305491 3.677058 4.355329 19 C 10.469743 9.073453 8.960886 8.915375 9.247345 20 C 7.472812 5.466429 5.317328 4.934147 5.476545 21 C 8.457194 6.490217 6.549982 6.145751 6.775043 22 C 9.340552 7.575288 7.617761 7.341933 7.884447 23 C 9.348456 7.782709 7.660705 7.538559 7.920424 24 C 8.464413 6.951474 6.638349 6.592511 6.848212 25 C 7.485271 5.754964 5.386143 5.231740 5.539872 26 C 3.237987 2.505965 1.521089 2.535048 2.967205 27 C 3.568936 3.552013 2.524871 3.629949 3.660951 28 C 4.210455 4.684877 3.802371 4.786920 4.663098 29 C 4.554181 5.042577 4.345427 5.139760 5.091195 30 C 4.294327 4.367722 3.847121 4.433174 4.614997 31 C 3.647514 3.099078 2.561959 3.124909 3.576968 32 H 3.125562 4.445265 5.165170 6.588257 7.562778 33 H 1.080765 2.861584 3.534406 4.854004 5.832953 34 H 4.236749 2.617643 1.916449 2.534543 3.180705 35 H 4.912549 2.738758 2.167179 1.092923 2.155507 36 H 8.209266 5.807879 5.896939 4.959467 5.698197 37 H 8.686688 6.618858 6.828352 6.309816 7.060446 38 H 10.176407 8.429050 8.576443 8.276679 8.871272 39 H 8.718056 7.418889 6.988560 7.071055 7.185116 40 H 6.933555 5.276208 4.677876 4.602725 4.752156 41 H 3.826190 3.785068 2.711201 3.869264 3.830741 42 H 5.374953 6.086418 5.429568 6.195039 6.062443 43 H 4.971835 5.051245 4.697888 5.108519 5.325576 44 H 2.757735 1.091401 2.195408 2.842873 4.233015 45 H 3.308915 1.090930 2.183176 2.756434 4.206909 46 H 5.986251 4.231952 2.773372 2.162495 1.091912 47 H 6.802247 4.734798 3.516265 2.178112 1.093485 48 H 5.771368 4.219847 2.807832 2.171617 1.093218 16 17 18 19 20 16 C 0.000000 17 C 2.438474 0.000000 18 C 2.232541 1.370636 0.000000 19 C 7.734565 6.613756 5.697513 0.000000 20 C 3.594606 2.535893 1.467245 4.230393 0.000000 21 C 4.721567 3.034496 2.500993 3.718627 1.402070 22 C 5.976294 4.411874 3.772302 2.452141 2.423844 23 C 6.321308 5.208636 4.267486 1.430048 2.800351 24 C 5.535394 4.941423 3.760131 2.453898 2.423693 25 C 4.151717 3.759353 2.482236 3.720922 1.402036 26 C 3.872765 6.260211 5.779755 10.314219 6.786445 27 C 4.881041 7.249237 6.570449 10.529322 7.381922 28 C 6.143444 8.549219 7.927448 11.860709 8.763448 29 C 6.595099 9.010827 8.577203 12.919215 9.565866 30 C 5.890411 8.241521 7.993555 12.753899 9.121416 31 C 4.542531 6.873977 6.639190 11.518959 7.793921 32 H 6.752544 7.957039 7.087238 8.983446 7.199724 33 H 5.767563 7.709676 7.302767 11.376963 8.167841 34 H 2.503404 4.244921 3.242555 7.130088 3.838533 35 H 2.114802 4.257893 4.330690 9.795938 5.697396 36 H 3.498466 1.080771 2.212014 6.609587 2.938451 37 H 4.827202 2.748716 2.725847 4.586778 2.160812 38 H 6.868992 5.082470 4.650624 2.668319 3.409955 39 H 6.179522 5.881884 4.632624 2.672026 3.409457 40 H 3.766243 4.023066 2.679101 4.598000 2.150382 41 H 4.892904 7.139708 6.283771 9.752536 6.907028 42 H 7.662870 10.081193 9.655141 13.932828 10.635993 43 H 6.537928 8.805169 8.698478 13.653954 9.901968 44 H 3.454660 5.223286 5.113198 9.998533 6.239066 45 H 2.629891 4.006177 3.658379 8.256577 4.610481 46 H 2.768020 4.824029 4.198681 8.554593 5.083043 47 H 2.702443 4.516859 4.405062 9.411946 5.577728 48 H 3.438535 5.726039 5.410880 10.224898 6.524212 21 22 23 24 25 21 C 0.000000 22 C 1.385747 0.000000 23 C 2.411974 1.402066 0.000000 24 C 2.789007 2.426194 1.401101 0.000000 25 C 2.415425 2.790189 2.412631 1.386672 0.000000 26 C 8.050255 9.092182 9.053160 7.951192 6.742100 27 C 8.701646 9.607245 9.368795 8.156830 7.076673 28 C 10.087224 10.991042 10.725769 9.490772 8.436389 29 C 10.856329 11.861007 11.720787 10.537414 9.399798 30 C 10.349610 11.456619 11.478896 10.387127 9.157799 31 C 8.996604 10.129313 10.214544 9.175156 7.912593 32 H 7.960099 8.422128 8.178865 7.430592 6.911148 33 H 9.188036 10.152591 10.207246 9.297150 8.239468 34 H 5.136786 6.024679 5.883102 4.789315 3.618875 35 H 6.797672 8.067044 8.395265 7.537295 6.162396 36 H 2.939665 4.259830 5.276699 5.283352 4.284532 37 H 1.085927 2.136884 3.392259 3.874614 3.403014 38 H 2.151671 1.085331 2.155526 3.407049 3.875448 39 H 3.874310 3.407425 2.154956 1.085338 2.151655 40 H 3.396194 3.874775 3.397971 2.146866 1.084625 41 H 8.240570 9.030568 8.663219 7.403682 6.426647 42 H 11.933465 12.925751 12.755297 11.551133 10.436593 43 H 11.086105 12.245873 12.349839 11.301749 10.038741 44 H 7.191914 8.354604 8.677976 7.907271 6.670775 45 H 5.524717 6.630451 6.948947 6.246204 5.061088 46 H 6.447715 7.427140 7.291354 6.121961 4.894508 47 H 6.792008 7.938774 8.071632 7.087756 5.777533 48 H 7.835771 8.932426 8.920772 7.798980 6.519743 26 27 28 29 30 26 C 0.000000 27 C 1.394062 0.000000 28 C 2.409992 1.387915 0.000000 29 C 2.825349 2.429976 1.388248 0.000000 30 C 2.444544 2.788826 2.387435 1.391538 0.000000 31 C 1.397249 2.383272 2.729537 2.397002 1.386291 32 H 5.582481 5.499337 6.305360 7.105111 7.171282 33 H 3.050358 3.465588 3.837367 3.869249 3.491300 34 H 3.185198 3.589707 4.976911 5.862343 5.626435 35 H 2.768443 4.057641 5.028849 5.085372 4.126416 36 H 7.314266 8.325151 9.620505 10.052098 9.238304 37 H 8.342953 9.136070 10.510514 11.166715 10.535597 38 H 10.068759 10.626996 12.013269 12.855849 12.407616 39 H 8.182320 8.204241 9.481806 10.619638 10.610655 40 H 5.927896 6.151363 7.486613 8.494694 8.340610 41 H 2.144238 1.082981 2.151076 3.407477 3.871669 42 H 3.909763 3.405533 2.147393 1.084682 2.166572 43 H 3.412434 3.873373 3.386167 2.166681 1.085110 44 H 2.725404 3.952836 4.880165 4.931286 4.010662 45 H 3.453999 4.464897 5.682321 6.101915 5.407784 46 H 3.283214 3.634380 4.722870 5.419042 5.189514 47 H 3.980143 4.722758 5.644309 5.954836 5.383219 48 H 2.613626 3.177858 3.926721 4.219198 3.805130 31 32 33 34 35 31 C 0.000000 32 H 6.462034 0.000000 33 H 3.054474 4.157083 0.000000 34 H 4.428597 4.809368 4.825650 0.000000 35 H 2.839095 7.089792 4.791941 3.514518 0.000000 36 H 7.872320 8.767099 8.645821 5.282024 5.202674 37 H 9.157714 8.391485 9.361371 5.648289 6.807474 38 H 11.064449 9.167273 10.997776 7.037865 8.939728 39 H 9.476962 7.503175 9.568347 5.087429 8.079155 40 H 7.154505 6.557254 7.640281 2.873853 5.616683 41 H 3.370209 5.107965 4.007247 3.139681 4.534156 42 H 3.392377 7.872290 4.625860 6.915596 6.098544 43 H 2.136524 7.981110 4.043470 6.550569 4.598971 44 H 2.785733 5.165517 2.728834 3.616396 2.574854 45 H 4.093096 4.579714 3.805772 2.524991 3.018026 46 H 4.202917 7.317614 6.140479 2.772651 3.058338 47 H 4.389332 8.535259 6.777666 4.005064 2.522248 48 H 2.998989 7.785616 5.607133 3.826844 2.477715 36 37 38 39 40 36 H 0.000000 37 H 2.327602 0.000000 38 H 4.729639 2.467650 0.000000 39 H 6.297674 4.959858 4.299466 0.000000 40 H 4.749329 4.297317 4.960055 2.482311 0.000000 41 H 8.215908 8.784701 10.069687 7.352118 5.463282 42 H 11.119005 12.250779 13.925831 11.590850 9.511069 43 H 9.753294 11.189943 13.167190 11.576463 9.260603 44 H 6.113231 7.184719 9.158915 8.428857 6.228607 45 H 4.904637 5.596010 7.438175 6.826807 4.757583 46 H 5.840272 6.892077 8.460004 6.341427 3.996787 47 H 5.413995 6.994746 8.881212 7.495121 5.095806 48 H 6.727230 8.121815 9.928963 8.059791 5.669076 41 42 43 44 45 41 H 0.000000 42 H 4.292086 0.000000 43 H 4.956241 2.527617 0.000000 44 H 4.434599 5.926595 4.491813 0.000000 45 H 4.534287 7.156479 6.058915 1.774154 0.000000 46 H 3.494736 6.379969 6.023799 4.771455 4.441334 47 H 4.908582 6.876620 5.959830 4.934341 4.871758 48 H 3.566215 5.126561 4.499923 4.388555 4.737864 46 47 48 46 H 0.000000 47 H 1.777693 0.000000 48 H 1.771687 1.774887 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317638 0.0719876 0.0650669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.2988410880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3120.2452608363 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.110830 0.010665 -0.012194 Rot= 0.999996 -0.000397 -0.001175 0.002581 Ang= -0.33 deg. B after Tr= -0.109149 0.004927 -0.012417 Rot= 0.999995 -0.000672 -0.001638 0.002568 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(RAPF) = -1794.24160224 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001316545 0.001635669 0.001008380 2 9 0.000342800 -0.001042199 0.000599147 3 9 0.000012156 -0.000031910 0.000068551 4 8 -0.002541070 -0.002157602 0.005987367 5 7 -0.000510466 0.000363266 -0.000399282 6 7 0.000615827 -0.001965439 -0.000007776 7 7 -0.000807430 0.000005853 -0.000235709 8 7 0.003486547 0.002884219 -0.002205060 9 7 0.000008885 0.000018243 -0.000002362 10 6 -0.001253918 0.000341633 0.000551251 11 6 0.000458575 -0.000909351 -0.001448710 12 6 0.000044016 -0.001701778 0.000481589 13 6 -0.000696751 0.000793420 -0.000786543 14 6 0.000431053 0.001004930 0.000614444 15 6 0.000838086 0.000097130 0.000450209 16 6 0.002438679 -0.001075001 0.000254718 17 6 -0.001056540 -0.000490018 -0.000811455 18 6 0.000307641 0.000912361 -0.001836013 19 6 0.000019873 -0.000027194 0.000033496 20 6 0.000120808 0.000019438 -0.000140318 21 6 0.000008110 0.000063856 -0.000007147 22 6 -0.000018143 -0.000010693 -0.000001796 23 6 0.000053767 -0.000038750 0.000130053 24 6 -0.000152404 0.000041255 0.000016447 25 6 -0.000070111 -0.000010883 -0.000067095 26 6 -0.000744299 0.002047192 0.000106761 27 6 0.000346518 0.000179235 -0.000454853 28 6 -0.000028652 -0.000034564 -0.000126847 29 6 -0.000023796 -0.000171737 -0.000211813 30 6 0.000085299 -0.000138344 0.000030376 31 6 0.000328501 0.000739910 0.000477126 32 1 -0.000097283 -0.000056197 0.000042132 33 1 -0.000174170 0.000093382 -0.000133960 34 1 0.001318208 -0.001251937 -0.002078231 35 1 -0.000799426 0.000792117 -0.000656416 36 1 -0.000253133 -0.000032692 -0.000087453 37 1 -0.000006354 -0.000001940 0.000011753 38 1 -0.000019973 0.000007224 -0.000016523 39 1 -0.000014829 -0.000014296 -0.000017446 40 1 -0.000194429 0.000292292 -0.000229968 41 1 0.000014256 0.000051258 -0.000318568 42 1 0.000012607 0.000003948 0.000008384 43 1 0.000000938 -0.000036422 0.000085143 44 1 0.000201846 0.000062589 -0.000326885 45 1 -0.000951239 -0.000930693 0.000982860 46 1 0.000254769 -0.000239593 0.000185505 47 1 0.000160951 0.000124960 0.000273080 48 1 -0.000179755 -0.000206147 0.000209455 ------------------------------------------------------------------- Cartesian Forces: Max 0.005987367 RMS 0.000950175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007352654 RMS 0.001279803 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.18111112 RMS(Int)= 0.00348063 Iteration 2 RMS(Cart)= 0.01014837 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 4 3 2 DE= 4.71D-04 DEPred=-7.45D-04 R=-6.33D-01 Trust test=-6.33D-01 RLast= 3.41D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66433. Iteration 1 RMS(Cart)= 0.09098265 RMS(Int)= 0.00106877 Iteration 2 RMS(Cart)= 0.00261517 RMS(Int)= 0.00002532 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28729 -0.00013 0.00087 0.00000 0.00018 3.28746 R2 3.24410 0.00000 -0.00046 0.00000 0.00003 3.24414 R3 2.56728 -0.00045 -0.00075 0.00000 -0.00126 2.56603 R4 2.53610 -0.00087 -0.00065 0.00000 -0.00183 2.53427 R5 2.64800 -0.00061 0.00006 0.00000 -0.00219 2.64581 R6 1.84224 -0.00140 -0.00107 0.00000 -0.00035 1.84189 R7 2.54775 0.00051 0.00054 0.00000 0.00135 2.54910 R8 2.54565 0.00129 0.00038 0.00000 0.00236 2.54802 R9 2.71400 0.00319 0.00038 0.00000 0.00851 2.72251 R10 2.49632 0.00028 -0.00006 0.00000 0.00051 2.49682 R11 2.56600 -0.00010 0.00024 0.00000 -0.00035 2.56564 R12 2.48993 0.00043 -0.00015 0.00000 0.00097 2.49090 R13 2.45956 0.00048 -0.00032 0.00000 0.00244 2.46200 R14 2.59866 0.00057 0.00064 0.00000 0.00276 2.60142 R15 2.19707 -0.00009 -0.00006 0.00000 -0.00013 2.19694 R16 2.04280 0.00010 0.00010 0.00000 0.00040 2.04320 R17 2.04257 -0.00002 0.00030 0.00000 0.00007 2.04265 R18 2.93125 0.00327 -0.00254 0.00000 0.01142 2.94267 R19 2.06217 0.00043 0.00045 0.00000 0.00073 2.06290 R20 2.06302 -0.00075 0.00036 0.00000 -0.00110 2.06192 R21 2.95408 -0.00006 -0.00365 0.00000 0.00861 2.96269 R22 2.86707 0.00325 0.00198 0.00000 0.00936 2.87642 R23 2.89585 0.00053 0.00010 0.00000 0.00245 2.89830 R24 2.83768 -0.00132 -0.00302 0.00000 0.00482 2.84250 R25 2.06782 -0.00136 0.00045 0.00000 -0.00204 2.06578 R26 2.06380 -0.00023 0.00005 0.00000 -0.00034 2.06346 R27 2.06643 -0.00013 -0.00009 0.00000 -0.00014 2.06629 R28 2.06585 0.00011 -0.00016 0.00000 -0.00012 2.06572 R29 2.59033 0.00121 0.00090 0.00000 0.00071 2.59103 R30 2.04277 -0.00015 -0.00019 0.00000 -0.00060 2.04217 R31 2.76927 0.00140 0.00104 0.00000 0.00446 2.77373 R32 2.70202 0.00018 0.00005 0.00000 0.00044 2.70245 R33 2.64955 -0.00002 -0.00002 0.00000 -0.00005 2.64951 R34 2.64893 0.00005 -0.00038 0.00000 0.00016 2.64909 R35 2.61895 -0.00012 -0.00027 0.00000 -0.00054 2.61841 R36 2.05245 -0.00014 -0.00018 0.00000 -0.00052 2.05193 R37 2.65000 -0.00025 -0.00005 0.00000 -0.00053 2.64947 R38 2.05140 -0.00018 -0.00022 0.00000 -0.00065 2.05076 R39 2.64808 -0.00014 -0.00003 0.00000 -0.00041 2.64767 R40 2.62066 -0.00014 -0.00023 0.00000 -0.00046 2.62020 R41 2.05142 -0.00017 -0.00021 0.00000 -0.00064 2.05079 R42 2.05053 -0.00043 -0.00019 0.00000 -0.00107 2.04945 R43 2.63393 0.00076 0.00086 0.00000 0.00132 2.63525 R44 2.63792 0.00145 -0.00033 0.00000 0.00217 2.64009 R45 2.62356 -0.00046 -0.00038 0.00000 -0.00116 2.62239 R46 2.04688 -0.00021 -0.00012 0.00000 -0.00046 2.04642 R47 2.62520 -0.00105 -0.00064 0.00000 -0.00243 2.62277 R48 2.63062 -0.00057 -0.00016 0.00000 -0.00115 2.62946 R49 2.05009 -0.00015 -0.00024 0.00000 -0.00058 2.04951 R50 2.62012 -0.00027 -0.00043 0.00000 -0.00084 2.61929 R51 2.05084 -0.00014 -0.00026 0.00000 -0.00054 2.05030 A1 1.56316 -0.00076 -0.00214 0.00000 0.00106 1.56422 A2 1.85994 -0.00208 0.00238 0.00000 -0.00417 1.85576 A3 1.91724 -0.00098 0.00040 0.00000 -0.00380 1.91344 A4 2.10264 -0.00036 -0.00053 0.00000 -0.00065 2.10199 A5 2.25853 0.00136 0.00132 0.00000 0.00627 2.26480 A6 1.78116 0.00073 -0.00058 0.00000 0.00325 1.78442 A7 1.78293 0.00010 0.00011 0.00000 0.00031 1.78323 A8 1.96483 -0.00106 -0.00317 0.00000 0.00148 1.96631 A9 2.01567 -0.00014 0.00039 0.00000 -0.00147 2.01421 A10 2.11944 0.00010 -0.00033 0.00000 0.00090 2.12035 A11 2.14805 0.00004 -0.00004 0.00000 0.00053 2.14857 A12 1.92771 0.00029 -0.00035 0.00000 0.00175 1.92946 A13 2.14276 0.00010 0.00092 0.00000 0.00107 2.14383 A14 2.21262 -0.00039 -0.00052 0.00000 -0.00274 2.20988 A15 1.92707 0.00541 0.00331 0.00000 0.02881 1.95588 A16 1.91124 -0.00117 -0.00175 0.00000 0.00064 1.91188 A17 1.86456 -0.00207 0.00096 0.00000 -0.01273 1.85183 A18 1.93338 -0.00176 -0.00232 0.00000 -0.00452 1.92885 A19 1.92366 -0.00128 -0.00002 0.00000 -0.00881 1.91485 A20 1.90252 0.00082 -0.00012 0.00000 -0.00422 1.89830 A21 1.92451 -0.00096 -0.00088 0.00000 -0.00452 1.91999 A22 1.93954 -0.00291 -0.00782 0.00000 -0.00925 1.93028 A23 1.86393 0.00219 0.00598 0.00000 -0.00023 1.86370 A24 1.91313 0.00274 -0.00209 0.00000 0.00646 1.91959 A25 1.89460 -0.00103 0.00272 0.00000 0.00907 1.90367 A26 1.92719 -0.00005 0.00246 0.00000 -0.00145 1.92574 A27 1.93460 0.00100 0.00068 0.00000 0.00327 1.93787 A28 1.91757 -0.00112 -0.01047 0.00000 0.01643 1.93400 A29 1.89038 0.00006 0.00473 0.00000 -0.00753 1.88285 A30 1.91536 -0.00073 -0.00237 0.00000 -0.00269 1.91268 A31 1.91397 -0.00072 0.00077 0.00000 -0.00817 1.90581 A32 1.89127 0.00153 0.00683 0.00000 -0.00167 1.88960 A33 1.91419 0.00088 0.00172 0.00000 0.00311 1.91730 A34 1.93422 -0.00011 -0.00166 0.00000 -0.00037 1.93385 A35 1.92720 -0.00017 0.00063 0.00000 0.00022 1.92742 A36 1.90020 -0.00029 -0.00052 0.00000 -0.00063 1.89957 A37 1.89211 -0.00035 0.00055 0.00000 -0.00055 1.89156 A38 1.89515 0.00002 -0.00072 0.00000 -0.00185 1.89330 A39 1.97967 0.00146 0.00347 0.00000 -0.00165 1.97802 A40 2.14524 0.00188 0.00061 0.00000 -0.00395 2.14129 A41 2.15824 -0.00334 -0.00412 0.00000 0.00534 2.16359 A42 1.92597 0.00066 0.00108 0.00000 0.00110 1.92708 A43 2.11293 -0.00039 -0.00118 0.00000 -0.00115 2.11178 A44 2.24389 -0.00027 0.00020 0.00000 -0.00009 2.24380 A45 1.99104 -0.00029 0.00073 0.00000 -0.00202 1.98902 A46 2.08100 0.00108 0.00070 0.00000 0.00459 2.08559 A47 2.21109 -0.00079 -0.00146 0.00000 -0.00259 2.20850 A48 2.11814 -0.00040 0.00018 0.00000 -0.00120 2.11694 A49 2.08746 0.00090 0.00059 0.00000 0.00356 2.09102 A50 2.07758 -0.00050 -0.00077 0.00000 -0.00236 2.07523 A51 2.10713 0.00029 0.00039 0.00000 0.00138 2.10851 A52 2.09572 -0.00020 0.00023 0.00000 -0.00052 2.09520 A53 2.08008 -0.00010 -0.00061 0.00000 -0.00085 2.07923 A54 2.09085 0.00007 0.00043 0.00000 0.00060 2.09145 A55 2.10483 -0.00000 -0.00068 0.00000 -0.00054 2.10429 A56 2.08745 -0.00007 0.00025 0.00000 -0.00006 2.08739 A57 2.09334 0.00009 0.00048 0.00000 0.00072 2.09406 A58 2.09692 0.00011 0.00046 0.00000 0.00077 2.09769 A59 2.09292 -0.00019 -0.00094 0.00000 -0.00149 2.09143 A60 2.09172 0.00011 0.00049 0.00000 0.00078 2.09250 A61 2.08799 -0.00010 0.00016 0.00000 -0.00020 2.08778 A62 2.10347 -0.00001 -0.00065 0.00000 -0.00057 2.10290 A63 2.10607 0.00022 0.00040 0.00000 0.00110 2.10718 A64 2.07940 -0.00012 -0.00029 0.00000 0.00009 2.07949 A65 2.09770 -0.00011 -0.00011 0.00000 -0.00120 2.09649 A66 2.09828 -0.00108 0.00118 0.00000 -0.00341 2.09487 A67 2.13421 0.00248 0.00003 0.00000 0.00770 2.14191 A68 2.04973 -0.00141 -0.00097 0.00000 -0.00414 2.04559 A69 2.09370 0.00062 0.00017 0.00000 0.00191 2.09561 A70 2.08475 -0.00011 0.00021 0.00000 -0.00092 2.08384 A71 2.10462 -0.00051 -0.00033 0.00000 -0.00096 2.10366 A72 2.07439 -0.00005 -0.00033 0.00000 -0.00015 2.07424 A73 2.07727 -0.00026 -0.00010 0.00000 -0.00086 2.07641 A74 2.13152 0.00031 0.00042 0.00000 0.00102 2.13254 A75 2.06673 -0.00008 -0.00039 0.00000 -0.00106 2.06567 A76 2.09464 0.00005 0.00030 0.00000 0.00072 2.09536 A77 2.12181 0.00003 0.00008 0.00000 0.00034 2.12215 A78 2.08134 0.00033 0.00009 0.00000 0.00073 2.08207 A79 2.12262 -0.00026 0.00008 0.00000 -0.00089 2.12173 A80 2.07922 -0.00007 -0.00018 0.00000 0.00016 2.07938 A81 2.08439 0.00150 -0.00069 0.00000 0.00326 2.08766 A82 2.05541 -0.00174 0.00003 0.00000 -0.00492 2.05049 A83 2.14335 0.00023 0.00067 0.00000 0.00155 2.14490 A84 3.13944 0.00002 0.00017 0.00000 0.00044 3.13988 A85 3.14489 -0.00001 -0.00026 0.00000 -0.00004 3.14485 D1 0.00287 -0.00008 -0.00719 0.00000 0.00594 0.00881 D2 3.15286 -0.00051 -0.00389 0.00000 -0.02723 3.12562 D3 0.00566 0.00005 0.00580 0.00000 -0.00507 0.00059 D4 -3.10850 0.00006 0.00201 0.00000 -0.00059 -3.10909 D5 1.19908 -0.00057 -0.00650 0.00000 -0.02256 1.17652 D6 -0.92597 -0.00143 0.00191 0.00000 -0.02149 -0.94745 D7 -3.02885 -0.00105 -0.00026 0.00000 -0.01430 -3.04315 D8 0.00830 -0.00000 0.00292 0.00000 -0.00602 0.00228 D9 3.05461 0.00025 0.01614 0.00000 0.01452 3.06913 D10 -0.01080 -0.00000 -0.00236 0.00000 0.00568 -0.00512 D11 3.11749 0.00036 0.00258 0.00000 0.01626 3.13376 D12 -3.04607 -0.00014 -0.01700 0.00000 -0.01678 -3.06286 D13 0.08222 0.00023 -0.01206 0.00000 -0.00620 0.07602 D14 -1.58246 0.00018 -0.00593 0.00000 0.00387 -1.57859 D15 2.56740 -0.00037 -0.00402 0.00000 -0.01015 2.55725 D16 0.50943 0.00044 -0.00349 0.00000 0.00156 0.51099 D17 1.44306 0.00031 0.01010 0.00000 0.02831 1.47138 D18 -0.69026 -0.00024 0.01201 0.00000 0.01429 -0.67597 D19 -2.74823 0.00057 0.01254 0.00000 0.02600 -2.72223 D20 -0.00347 0.00000 -0.00268 0.00000 0.00469 0.00122 D21 3.13121 -0.00007 -0.00012 0.00000 0.00019 3.13140 D22 -0.00269 -0.00001 0.00135 0.00000 -0.00147 -0.00416 D23 -3.13725 0.00007 -0.00125 0.00000 0.00311 -3.13414 D24 0.00792 0.00001 0.00064 0.00000 -0.00254 0.00538 D25 -3.11971 -0.00038 -0.00455 0.00000 -0.01366 -3.13337 D26 -0.01067 0.00010 0.00649 0.00000 -0.00510 -0.01576 D27 -3.16072 0.00056 0.00320 0.00000 0.02851 -3.13221 D28 0.01538 -0.00007 -0.00190 0.00000 0.00107 0.01645 D29 -3.13749 -0.00006 -0.00387 0.00000 -0.00050 -3.13800 D30 0.93839 0.00078 -0.00749 0.00000 -0.06871 0.86968 D31 3.07900 -0.00167 -0.01920 0.00000 -0.07899 3.00001 D32 -1.09786 -0.00072 -0.01579 0.00000 -0.07115 -1.16901 D33 3.05865 0.00176 -0.00903 0.00000 -0.05124 3.00741 D34 -1.08392 -0.00069 -0.02074 0.00000 -0.06153 -1.14545 D35 1.02240 0.00026 -0.01733 0.00000 -0.05369 0.96871 D36 -1.11751 0.00080 -0.01070 0.00000 -0.06512 -1.18263 D37 1.02310 -0.00166 -0.02241 0.00000 -0.07540 0.94770 D38 3.12942 -0.00070 -0.01901 0.00000 -0.06757 3.06186 D39 -0.93940 -0.00192 -0.06764 0.00000 -0.20161 -1.14101 D40 1.18050 -0.00293 -0.07705 0.00000 -0.19165 0.98885 D41 3.24332 -0.00168 -0.07204 0.00000 -0.18880 3.05452 D42 3.21212 -0.00064 -0.06004 0.00000 -0.19415 3.01797 D43 -0.95117 -0.00164 -0.06944 0.00000 -0.18419 -1.13536 D44 1.11165 -0.00040 -0.06443 0.00000 -0.18134 0.93031 D45 1.12568 -0.00107 -0.06360 0.00000 -0.20859 0.91710 D46 3.24558 -0.00207 -0.07300 0.00000 -0.19863 3.04695 D47 -0.97479 -0.00083 -0.06800 0.00000 -0.19578 -1.17056 D48 -0.07802 0.00006 0.02633 0.00000 0.06194 -0.01609 D49 -3.17109 0.00036 0.01962 0.00000 0.05834 -3.11275 D50 1.99679 -0.00042 0.03007 0.00000 0.06129 2.05808 D51 -1.09628 -0.00012 0.02337 0.00000 0.05769 -1.03858 D52 -2.18879 0.00227 0.03071 0.00000 0.07409 -2.11470 D53 1.00132 0.00258 0.02401 0.00000 0.07050 1.07182 D54 0.99298 -0.00045 -0.00747 0.00000 0.01522 1.00821 D55 3.09146 -0.00030 -0.00806 0.00000 0.01622 3.10768 D56 -1.09106 -0.00046 -0.00964 0.00000 0.01381 -1.07725 D57 -1.12821 0.00078 0.00672 0.00000 -0.00580 -1.13401 D58 0.97027 0.00093 0.00613 0.00000 -0.00481 0.96546 D59 3.07093 0.00077 0.00456 0.00000 -0.00722 3.06371 D60 3.07936 -0.00021 -0.00067 0.00000 0.00274 3.08211 D61 -1.10535 -0.00006 -0.00126 0.00000 0.00374 -1.10161 D62 0.99532 -0.00022 -0.00284 0.00000 0.00133 0.99664 D63 2.35880 -0.00015 0.00564 0.00000 -0.01941 2.33939 D64 -0.77355 -0.00065 0.00922 0.00000 -0.05609 -0.82964 D65 -1.79301 -0.00010 -0.00171 0.00000 -0.00627 -1.79928 D66 1.35783 -0.00060 0.00187 0.00000 -0.04295 1.31487 D67 0.29653 -0.00048 0.00196 0.00000 -0.01871 0.27782 D68 -2.83582 -0.00098 0.00554 0.00000 -0.05540 -2.89121 D69 -0.01286 -0.00001 -0.00358 0.00000 0.00343 -0.00943 D70 -3.14218 -0.00003 -0.00145 0.00000 0.00508 -3.13710 D71 3.09868 -0.00002 0.00055 0.00000 -0.00150 3.09718 D72 -0.03064 -0.00004 0.00268 0.00000 0.00014 -0.03049 D73 2.85184 0.00001 0.00265 0.00000 0.00058 2.85242 D74 -0.28684 -0.00006 0.00142 0.00000 -0.00318 -0.29002 D75 -0.30260 0.00002 0.00042 0.00000 -0.00120 -0.30379 D76 2.84191 -0.00005 -0.00080 0.00000 -0.00496 2.83695 D77 3.12976 -0.00003 -0.00126 0.00000 -0.00178 3.12798 D78 -0.03595 -0.00001 -0.00082 0.00000 -0.00122 -0.03717 D79 -0.01472 0.00004 -0.00004 0.00000 0.00195 -0.01277 D80 3.10275 0.00006 0.00039 0.00000 0.00251 3.10527 D81 -3.13327 0.00003 0.00139 0.00000 0.00198 -3.13129 D82 0.00224 0.00002 0.00165 0.00000 0.00103 0.00326 D83 0.01116 -0.00003 0.00020 0.00000 -0.00169 0.00948 D84 -3.13651 -0.00005 0.00046 0.00000 -0.00264 -3.13916 D85 0.00749 -0.00002 -0.00008 0.00000 -0.00087 0.00662 D86 3.13758 -0.00000 0.00007 0.00000 -0.00022 3.13736 D87 -3.11020 -0.00003 -0.00053 0.00000 -0.00143 -3.11163 D88 0.01989 -0.00002 -0.00038 0.00000 -0.00078 0.01911 D89 -3.14207 0.00001 -0.00005 0.00000 0.00048 -3.14159 D90 0.00344 -0.00001 0.00007 0.00000 -0.00048 0.00295 D91 0.01091 -0.00001 -0.00019 0.00000 -0.00015 0.01076 D92 -3.12677 -0.00003 -0.00007 0.00000 -0.00112 -3.12789 D93 3.13857 -0.00000 0.00020 0.00000 -0.00022 3.13835 D94 -0.00098 -0.00000 0.00010 0.00000 0.00004 -0.00094 D95 -0.00694 0.00002 0.00008 0.00000 0.00075 -0.00620 D96 3.13669 0.00002 -0.00002 0.00000 0.00101 3.13770 D97 -0.00044 0.00000 -0.00022 0.00000 0.00034 -0.00010 D98 -3.13589 0.00002 -0.00048 0.00000 0.00131 -3.13458 D99 3.13909 0.00000 -0.00011 0.00000 0.00008 3.13917 D100 0.00365 0.00002 -0.00038 0.00000 0.00105 0.00469 D101 -3.09674 0.00005 -0.00875 0.00000 -0.00411 -3.10085 D102 0.02860 0.00016 -0.00488 0.00000 -0.00158 0.02702 D103 -0.00137 -0.00013 -0.00234 0.00000 -0.00038 -0.00175 D104 3.12397 -0.00003 0.00153 0.00000 0.00214 3.12612 D105 -0.03738 0.00053 0.00724 0.00000 0.01255 -0.02483 D106 3.09538 -0.00022 0.00898 0.00000 0.00264 3.09802 D107 -3.13173 0.00082 0.00067 0.00000 0.00904 -3.12269 D108 0.00103 0.00007 0.00240 0.00000 -0.00087 0.00016 D109 3.14012 0.00009 0.00145 0.00000 0.00158 -3.14149 D110 0.00128 0.00009 0.00063 0.00000 0.00094 0.00222 D111 0.01496 -0.00002 -0.00247 0.00000 -0.00097 0.01399 D112 -3.12388 -0.00002 -0.00329 0.00000 -0.00161 -3.12549 D113 -3.13958 0.00002 0.00033 0.00000 -0.00089 -3.14046 D114 -0.00024 -0.00007 -0.00040 0.00000 -0.00143 -0.00167 D115 -0.00074 0.00003 0.00115 0.00000 -0.00024 -0.00098 D116 3.13860 -0.00007 0.00042 0.00000 -0.00079 3.13781 D117 0.00035 -0.00009 -0.00112 0.00000 -0.00097 -0.00062 D118 3.14081 -0.00021 -0.00078 0.00000 -0.00186 3.13895 D119 -3.13895 0.00001 -0.00038 0.00000 -0.00042 -3.13937 D120 0.00151 -0.00011 -0.00004 0.00000 -0.00130 0.00020 D121 3.13237 -0.00068 0.00103 0.00000 -0.00811 3.12426 D122 -0.00053 0.00004 -0.00067 0.00000 0.00156 0.00103 D123 -0.00811 -0.00057 0.00070 0.00000 -0.00725 -0.01536 D124 -3.14101 0.00016 -0.00100 0.00000 0.00243 -3.13859 Item Value Threshold Converged? Maximum Force 0.007353 0.000002 NO RMS Force 0.001280 0.000001 NO Maximum Displacement 0.388785 0.000006 NO RMS Displacement 0.091759 0.000004 NO Predicted change in Energy=-1.133218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972612 8.006540 6.772490 2 9 0 -2.018179 10.794352 2.685118 3 9 0 2.501324 9.249443 0.107691 4 8 0 1.037623 8.548706 4.596612 5 7 0 1.024195 11.319188 5.059808 6 7 0 1.959612 11.100610 6.006815 7 7 0 2.710123 12.592748 4.477602 8 7 0 -0.510269 7.381606 6.516735 9 7 0 3.820353 4.068824 11.849994 10 6 0 2.946881 11.884726 5.611598 11 6 0 1.491107 12.206275 4.158075 12 6 0 -0.208901 10.574189 5.066320 13 6 0 -0.106537 9.266269 4.227444 14 6 0 -1.393945 8.395544 4.433301 15 6 0 -1.399244 7.188582 3.486994 16 6 0 -1.495890 7.920642 5.856906 17 6 0 -2.173251 7.282697 8.108233 18 6 0 -0.863487 7.021851 7.797700 19 6 0 3.029731 4.575201 11.164374 20 6 0 0.136556 6.403741 8.676496 21 6 0 -0.055999 6.334994 10.063566 22 6 0 0.887283 5.734915 10.882114 23 6 0 2.054061 5.195274 10.322533 24 6 0 2.261903 5.268707 8.938897 25 6 0 1.310061 5.867843 8.128001 26 6 0 0.057296 9.629201 2.758314 27 6 0 1.210758 9.252749 2.070938 28 6 0 1.382754 9.624851 0.745155 29 6 0 0.437170 10.374035 0.058938 30 6 0 -0.717987 10.757781 0.733093 31 6 0 -0.887082 10.382632 2.056668 32 1 0 3.870077 11.955340 6.169942 33 1 0 0.915852 12.529610 3.301963 34 1 0 0.886024 8.241863 5.509235 35 1 0 -2.262147 9.024220 4.218829 36 1 0 -2.705067 7.063934 9.023201 37 1 0 -0.942129 6.774124 10.511867 38 1 0 0.736077 5.687358 11.955690 39 1 0 3.167928 4.853129 8.509786 40 1 0 1.464124 5.920915 7.055789 41 1 0 1.972920 8.680417 2.585001 42 1 0 0.608697 10.648729 -0.976139 43 1 0 -1.489905 11.345916 0.247910 44 1 0 -1.018550 11.204889 4.694342 45 1 0 -0.407731 10.327189 6.110352 46 1 0 -0.504194 6.584956 3.650853 47 1 0 -2.281416 6.565415 3.657390 48 1 0 -1.405326 7.520295 2.445423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.038795 0.000000 3 F 8.713687 5.427318 0.000000 4 O 4.594603 4.246724 4.773245 0.000000 5 N 5.466387 3.894952 5.566796 2.808968 0.000000 6 N 5.872509 5.191367 6.206443 3.057932 1.348927 7 N 7.654626 5.366942 5.506124 4.377865 2.191638 8 N 2.553250 5.348076 7.323548 2.728546 4.470096 9 N 9.350456 12.779520 12.901950 8.967969 10.319539 10 C 7.171360 5.865580 6.118515 3.975487 2.078708 11 C 6.663162 4.059337 5.115566 3.711573 1.348352 12 C 4.140282 2.998681 5.804160 2.424258 1.440691 13 C 4.034671 2.892782 4.875816 1.400101 2.487139 14 C 2.848740 3.033165 5.883296 2.441854 3.845466 15 C 3.733501 3.745353 5.557092 3.003250 5.040705 16 C 1.739650 4.311756 7.127195 2.898532 4.305381 17 C 1.716723 6.462659 9.472509 4.923817 5.984130 18 C 2.543438 6.457831 8.684489 4.023986 5.433829 19 C 8.190901 11.664348 12.015739 7.930494 9.315002 20 C 3.982603 7.734142 9.333518 4.696620 6.166842 21 C 4.704453 8.841806 10.684257 5.998676 7.144690 22 C 6.078493 10.061331 11.447499 6.888219 8.068587 23 C 6.765608 10.308391 10.999060 6.713034 8.139976 24 C 6.291995 9.378785 9.689880 5.577875 7.292981 25 C 4.975211 8.060562 8.785198 4.442067 6.262003 26 C 5.284599 2.381288 3.625368 2.346881 3.014602 27 C 6.415466 3.630398 2.349450 2.627676 3.638450 28 C 7.610316 4.086261 1.341079 4.013841 4.649255 29 C 7.893253 3.619700 2.351131 4.927764 5.123145 30 C 7.009064 2.345684 3.609734 4.784240 4.697961 31 C 5.677520 1.357882 4.069880 3.676831 3.680892 32 H 7.923287 6.939989 6.778366 4.701416 3.120277 33 H 6.900933 3.464124 4.845265 4.187904 2.137026 34 H 4.066972 4.788031 5.727224 0.974688 3.113038 35 H 2.839300 2.354816 6.296255 3.355192 4.095627 36 H 2.454748 7.386416 10.553164 5.983892 6.908188 37 H 4.429972 8.864430 11.235277 6.485275 7.365391 38 H 6.782222 10.936673 12.497184 7.901536 8.908070 39 H 7.118176 9.804112 9.506163 5.788646 7.635958 40 H 4.910674 7.414822 7.773734 3.624188 5.772246 41 H 6.515172 4.517480 2.596164 2.222321 3.740035 42 H 8.935782 4.508491 2.591280 5.970731 6.087267 43 H 7.477968 2.554071 4.510518 5.755344 5.429160 44 H 4.285615 2.281399 6.103331 3.360462 2.078325 45 H 3.521712 3.813662 6.756928 2.746535 2.034236 46 H 4.225945 4.576441 5.355990 2.669826 5.170501 47 H 3.501206 4.347243 6.532914 3.978894 5.957533 48 H 4.627778 3.339535 4.869995 3.413684 5.212405 6 7 8 9 10 6 N 0.000000 7 N 2.264561 0.000000 8 N 4.493475 6.456391 0.000000 9 N 9.330118 11.324401 7.627087 0.000000 10 C 1.321263 1.357681 5.748847 10.038369 0.000000 11 C 2.204503 1.318127 5.731161 11.437181 2.082162 12 C 2.421590 3.597481 3.519533 10.226088 3.460317 13 C 3.286326 4.365961 2.992626 10.026822 4.253888 14 C 4.586903 5.870423 2.479850 10.045733 5.692587 15 C 5.738935 6.860992 3.163363 10.340060 6.742145 16 C 4.698421 6.435961 1.302836 8.889096 5.959224 17 C 6.006078 8.076229 2.303945 7.762283 7.323088 18 C 5.273844 7.404636 1.376611 6.861473 6.553282 19 C 8.386091 10.444909 6.481362 1.162572 9.179833 20 C 5.701868 7.909347 2.457472 5.393819 6.879878 21 C 6.575029 8.832549 3.725824 4.832489 7.722489 22 C 7.328650 9.558787 4.870450 3.509351 8.357061 23 C 7.314870 9.450728 5.083299 2.592646 8.230359 24 C 6.534491 8.587528 4.244543 3.513256 7.437192 25 C 5.683590 7.778814 2.863784 4.836451 6.724161 26 C 4.041857 4.333134 4.415829 11.302080 4.645247 27 C 4.412086 4.381292 5.121349 11.371587 4.741065 28 C 5.495061 4.949897 6.475092 12.654199 5.588899 29 C 6.182474 5.441837 7.180210 13.792411 6.277967 30 C 5.924459 5.398184 6.700165 13.744968 6.204923 31 C 4.921668 4.866767 5.388909 12.567153 5.439953 32 H 2.099297 2.148441 6.342454 9.719187 1.081214 33 H 3.232291 2.146048 6.234623 12.372948 3.142510 34 H 3.093963 4.829266 1.924768 8.138167 4.186652 35 H 5.033044 6.125751 3.323798 10.944744 6.103791 36 H 6.866772 8.975218 3.346704 7.716381 8.174569 37 H 6.887240 9.143724 4.064064 5.638303 8.078074 38 H 8.135689 10.368369 5.831473 3.484764 9.140160 39 H 6.837829 8.738982 4.888209 3.492532 7.608660 40 H 5.308022 7.260366 2.514443 5.653888 6.312789 41 H 4.191220 4.408145 4.828216 10.512844 4.514032 42 H 7.126768 6.159423 8.250415 14.768872 7.098808 43 H 6.717465 6.089755 7.481551 14.688882 6.981728 44 H 3.256211 3.984487 4.265789 11.204541 4.126521 45 H 2.492632 4.185648 2.975251 9.486164 3.732037 46 H 5.657917 6.863594 2.974554 9.605130 6.621329 47 H 6.638834 7.868733 3.461067 10.515860 7.710324 48 H 6.068358 6.840793 4.170844 11.298952 6.929258 11 12 13 14 15 11 C 0.000000 12 C 2.525597 0.000000 13 C 3.346777 1.557192 0.000000 14 C 4.787583 2.559597 1.567788 0.000000 15 C 5.829385 3.920909 2.556588 1.533715 0.000000 16 C 5.493162 3.053306 2.529063 1.504186 2.482285 17 C 7.298828 4.893448 4.823525 3.918020 4.686555 18 C 6.757902 4.528578 4.284520 3.672547 4.347070 19 C 10.473246 9.146740 8.942220 8.914667 9.240549 20 C 7.477990 5.526784 5.295963 4.930965 5.468600 21 C 8.469965 6.554893 6.531099 6.142952 6.766404 22 C 9.351781 7.644845 7.598867 7.339629 7.875859 23 C 9.352625 7.853757 7.641419 7.537475 7.913481 24 C 8.460510 7.017825 6.617235 6.591110 6.842015 25 C 7.481231 5.816427 5.363804 5.229888 5.533862 26 C 3.264423 2.508138 1.522138 2.536453 2.934128 27 C 3.627404 3.568466 2.527046 3.619397 3.616366 28 C 4.280597 4.701816 3.804326 4.777412 4.603542 29 C 4.612029 5.052856 4.347321 5.138333 5.027037 30 C 4.325359 4.366890 3.848241 4.441690 4.559305 31 C 3.660242 3.091057 2.562769 3.139078 3.536962 32 H 3.125712 4.445629 5.178596 6.587715 7.595125 33 H 1.080922 2.863860 3.542766 4.868839 5.824130 34 H 4.231823 2.614341 1.917700 2.525770 3.228206 35 H 4.920983 2.708591 2.169174 1.093163 2.156329 36 H 8.229277 5.848901 5.882340 4.955745 5.689490 37 H 8.706295 6.680726 6.811973 6.307306 7.051920 38 H 10.191621 8.499266 8.558294 8.273911 8.861833 39 H 8.707346 7.482711 6.966806 7.069450 7.179265 40 H 6.921216 5.330099 4.653805 4.601064 4.747857 41 H 3.890808 3.808367 2.713850 3.851383 3.796137 42 H 5.437349 6.097979 5.431393 6.192694 5.993664 43 H 4.991597 5.045157 4.698439 5.121660 5.270988 44 H 2.754766 1.091642 2.192717 2.846310 4.211097 45 H 3.308766 1.091121 2.182112 2.741600 4.209033 46 H 5.986463 4.243198 2.771286 2.163819 1.091938 47 H 6.804552 4.727650 3.514210 2.176928 1.093435 48 H 5.768961 4.198428 2.812627 2.172061 1.093133 16 17 18 19 20 16 C 0.000000 17 C 2.436035 0.000000 18 C 2.230345 1.371115 0.000000 19 C 7.735789 6.613740 5.698924 0.000000 20 C 3.593877 2.535881 1.467797 4.231260 0.000000 21 C 4.720546 3.033847 2.501591 3.718922 1.402058 22 C 5.975754 4.410999 3.772932 2.452487 2.423979 23 C 6.322310 5.208707 4.268870 1.430077 2.801188 24 C 5.536464 4.941331 3.760839 2.454232 2.423687 25 C 4.152736 3.759743 2.482970 3.721256 1.401837 26 C 3.864302 6.253244 5.748176 10.248908 6.740530 27 C 4.840868 7.195940 6.486539 10.386466 7.273523 28 C 6.109084 8.505632 7.845992 11.694940 8.650706 29 C 6.585765 9.008986 8.533304 12.793692 9.492940 30 C 5.908294 8.281708 7.992934 12.691781 9.098656 31 C 4.568791 6.919919 6.652432 11.489908 7.791118 32 H 6.720890 7.881141 7.028196 8.950809 7.144385 33 H 5.795413 7.757119 7.328923 11.382382 8.186524 34 H 2.428491 4.127222 3.128304 7.072516 3.737905 35 H 2.118568 4.262426 4.332903 9.799915 5.700130 36 H 3.495924 1.080671 2.212474 6.608050 2.937836 37 H 4.825952 2.748047 2.726584 4.586578 2.160864 38 H 6.867634 5.080573 4.650630 2.669068 3.409655 39 H 6.180502 5.881517 4.632789 2.672672 3.409019 40 H 3.768011 4.024002 2.679601 4.598102 2.149942 41 H 4.828588 7.046308 6.161840 9.569497 6.757351 42 H 7.652598 10.079446 9.607384 13.789170 10.555387 43 H 6.572167 8.874762 8.722916 13.617594 9.905126 44 H 3.516487 5.326498 5.210823 10.109533 6.343724 45 H 2.653260 4.046915 3.738999 8.393131 4.719617 46 H 2.763004 4.810493 4.185249 8.542876 5.069564 47 H 2.700290 4.509568 4.400116 9.408722 5.573522 48 H 3.436087 5.719579 5.402675 10.215841 6.515394 21 22 23 24 25 21 C 0.000000 22 C 1.385603 0.000000 23 C 2.412131 1.402039 0.000000 24 C 2.788282 2.425495 1.401085 0.000000 25 C 2.414696 2.789543 2.412852 1.386550 0.000000 26 C 8.014446 9.047125 8.992451 7.878693 6.674637 27 C 8.602329 9.492977 9.233800 8.009142 6.939413 28 C 9.986288 10.868994 10.573456 9.321282 8.284130 29 C 10.800447 11.784107 11.609276 10.404215 9.283183 30 C 10.346835 11.437163 11.427295 10.312366 9.094456 31 C 9.010243 10.131049 10.192327 9.134189 7.878569 32 H 7.884330 8.354359 8.138821 7.413797 6.888054 33 H 9.221553 10.179754 10.216477 9.290188 8.235605 34 H 5.026478 5.928965 5.814967 4.742919 3.560016 35 H 6.801469 8.070800 8.399148 7.539891 6.164821 36 H 2.937903 4.257561 5.275362 5.282115 4.284071 37 H 1.085834 2.136302 3.392015 3.873801 3.402428 38 H 2.151034 1.085214 2.155558 3.406531 3.874691 39 H 3.873481 3.406880 2.154951 1.085229 2.151064 40 H 3.395432 3.874030 3.397969 2.146607 1.084524 41 H 8.096076 8.871115 8.486589 7.217705 6.250984 42 H 11.871193 12.839056 12.628905 11.401126 10.306996 43 H 11.113619 12.256454 12.324290 11.249079 9.997246 44 H 7.312383 8.475927 8.788227 8.000992 6.759918 45 H 5.629319 6.748019 7.080921 6.380897 5.187242 46 H 6.433214 7.412821 7.279230 6.111237 4.883710 47 H 6.785622 7.932656 8.068319 7.086432 5.776822 48 H 7.826987 8.923082 8.911898 7.789956 6.511191 26 27 28 29 30 26 C 0.000000 27 C 1.394516 0.000000 28 C 2.410325 1.387712 0.000000 29 C 2.825901 2.429787 1.387912 0.000000 30 C 2.444642 2.788370 2.386795 1.391451 0.000000 31 C 1.397074 2.382807 2.728818 2.396799 1.386066 32 H 5.620268 5.583709 6.406735 7.185384 7.214139 33 H 3.073279 3.512864 3.897805 3.923372 3.522485 34 H 3.190465 3.598503 4.985565 5.869699 5.631538 35 H 2.806941 4.089831 5.070746 5.139358 4.188079 36 H 7.311638 8.273968 9.580951 10.059247 9.290795 37 H 8.322734 9.056919 10.436493 11.141165 10.561447 38 H 10.029486 10.518823 11.899501 12.790113 12.400410 39 H 8.097304 8.040269 9.286855 10.457260 10.509148 40 H 5.847977 6.001170 7.317777 8.357083 8.254293 41 H 2.144725 1.082920 2.150648 3.407032 3.871174 42 H 3.910195 3.405278 2.147171 1.084556 2.166440 43 H 3.412194 3.872772 3.385482 2.166537 1.084971 44 H 2.718168 3.957639 4.884552 4.929139 3.997716 45 H 3.455372 4.482275 5.699513 6.110292 5.403386 46 H 3.221696 3.543206 4.609188 5.305200 5.096224 47 H 3.957865 4.683361 5.591726 5.902979 5.345255 48 H 2.585469 3.159988 3.885029 4.151378 3.726368 31 32 33 34 35 31 C 0.000000 32 H 6.482514 0.000000 33 H 3.067710 4.157227 0.000000 34 H 4.432496 4.809471 4.822625 0.000000 35 H 2.900177 7.071242 4.819551 3.491162 0.000000 36 H 7.927888 8.677526 8.701565 5.160563 5.207773 37 H 9.193191 8.297869 9.410655 5.524737 6.812321 38 H 11.075689 9.087598 11.033391 6.935759 8.943322 39 H 9.416010 7.510611 9.545765 5.068916 8.080596 40 H 7.101148 6.556494 7.620148 2.848303 5.618179 41 H 3.369909 5.213072 4.055578 3.150368 4.552295 42 H 3.392062 7.963059 4.683398 6.923149 6.153736 43 H 2.136099 8.010697 4.063992 6.554520 4.664207 44 H 2.765992 5.161322 2.726814 3.615380 2.554987 45 H 4.082304 4.577561 3.806518 2.526604 2.952024 46 H 4.136469 7.370283 6.121860 2.851602 3.059903 47 H 4.367794 8.555996 6.776465 4.033917 2.522164 48 H 2.934737 7.833998 5.587017 3.893313 2.478084 36 37 38 39 40 36 H 0.000000 37 H 2.325525 0.000000 38 H 4.726090 2.466183 0.000000 39 H 6.296295 4.958943 4.299312 0.000000 40 H 4.749669 4.296800 4.959196 2.481376 0.000000 41 H 8.120776 8.658329 9.914534 7.153968 5.278415 42 H 11.127380 12.222598 13.851485 11.407078 9.359265 43 H 9.839600 11.249451 13.192664 11.493924 9.192613 44 H 6.223413 7.313078 9.287036 8.510527 6.297657 45 H 4.940777 5.681829 7.550119 6.964765 4.879851 46 H 5.825409 6.877579 8.444778 6.331898 3.988585 47 H 5.405547 6.987210 8.873445 7.494867 5.098388 48 H 6.720473 8.114114 9.919195 8.050151 5.661027 41 42 43 44 45 41 H 0.000000 42 H 4.291512 0.000000 43 H 4.955607 2.527548 0.000000 44 H 4.446478 5.925505 4.473569 0.000000 45 H 4.561519 7.166231 6.047903 1.774413 0.000000 46 H 3.415127 6.257942 5.934509 4.764159 4.479146 47 H 4.870588 6.818783 5.924883 4.918823 4.866073 48 H 3.574620 5.054748 4.412663 4.333989 4.722875 46 47 48 46 H 0.000000 47 H 1.777342 0.000000 48 H 1.771993 1.774315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2266442 0.0723744 0.0659396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5269586877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3121.4733911518 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.157175 0.001777 0.000398 Rot= 0.999991 -0.000224 -0.001987 0.003729 Ang= -0.48 deg. B after Tr= -0.022464 -0.006059 0.006100 Rot= 1.000000 -0.000012 -0.000543 0.000583 Ang= -0.09 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(RAPF) = -1794.24104006 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000480683 0.000808930 0.000557350 2 9 -0.000324878 -0.001643878 0.000790565 3 9 0.000391752 -0.000141131 -0.000150867 4 8 -0.000581757 0.001335416 0.000742948 5 7 -0.000477956 -0.000123649 -0.000289018 6 7 0.000191993 -0.001301487 -0.000066087 7 7 -0.000600942 -0.000165698 -0.000141818 8 7 0.000856605 0.001743151 0.001286088 9 7 0.000043116 -0.000014989 0.000040978 10 6 -0.000865569 0.000096119 0.000202451 11 6 0.000109766 -0.000906504 -0.000953568 12 6 -0.000543524 -0.000974062 0.000193882 13 6 0.001414129 0.000441465 -0.000463566 14 6 0.000614453 0.000862977 -0.000409822 15 6 0.000155472 -0.000195977 0.000390011 16 6 0.000827916 0.000115980 -0.000302091 17 6 -0.000421797 -0.000352018 -0.000464498 18 6 -0.000176808 0.000639204 -0.000885837 19 6 -0.000051380 0.000029958 -0.000050265 20 6 -0.000093619 0.000142374 -0.000218372 21 6 -0.000127606 0.000134413 -0.000032548 22 6 0.000020486 -0.000046588 0.000105586 23 6 -0.000038758 0.000016246 -0.000000104 24 6 0.000025105 -0.000018265 0.000089449 25 6 -0.000145390 0.000095618 -0.000339257 26 6 0.000336999 0.002146890 0.000465065 27 6 -0.000112109 0.000011087 0.000186952 28 6 -0.000072097 -0.000065524 0.000007240 29 6 -0.000207922 -0.000020992 -0.000230425 30 6 0.000133241 -0.000085270 -0.000087109 31 6 0.000364013 0.000685384 0.000654932 32 1 -0.000105276 -0.000049469 -0.000007496 33 1 -0.000161512 -0.000100976 -0.000069296 34 1 0.001558073 -0.003083043 -0.001610689 35 1 -0.001066387 0.000946284 -0.000768256 36 1 -0.000186366 -0.000071822 0.000027211 37 1 -0.000057942 0.000047638 0.000020243 38 1 0.000002978 -0.000012894 0.000076433 39 1 0.000062228 -0.000046570 -0.000025614 40 1 -0.000134435 0.000295834 -0.000406205 41 1 0.000058387 0.000026813 -0.000080762 42 1 0.000031734 0.000019744 -0.000072999 43 1 -0.000063866 0.000034744 0.000042293 44 1 0.000505817 0.000026034 0.000252167 45 1 -0.000889700 -0.000837755 0.001050666 46 1 0.000435294 -0.000026850 0.000380238 47 1 0.000146464 -0.000094655 0.000259246 48 1 -0.000297743 -0.000322239 0.000304575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083043 RMS 0.000608447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005082081 RMS 0.000983376 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 5 2 ITU= 0 -1 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79193. Iteration 1 RMS(Cart)= 0.11678709 RMS(Int)= 0.00128418 Iteration 2 RMS(Cart)= 0.00399999 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28746 0.00071 0.00089 0.00000 0.00089 3.28835 R2 3.24414 -0.00072 -0.00058 0.00000 -0.00057 3.24356 R3 2.56603 0.00014 0.00010 0.00000 0.00010 2.56613 R4 2.53427 0.00044 0.00067 0.00000 0.00067 2.53494 R5 2.64581 0.00146 0.00181 0.00000 0.00181 2.64762 R6 1.84189 -0.00078 -0.00100 0.00000 -0.00100 1.84089 R7 2.54910 -0.00044 -0.00043 0.00000 -0.00043 2.54867 R8 2.54802 -0.00066 -0.00142 0.00000 -0.00142 2.54660 R9 2.72251 -0.00294 -0.00629 0.00000 -0.00629 2.71622 R10 2.49682 -0.00041 -0.00047 0.00000 -0.00047 2.49636 R11 2.56564 0.00040 0.00057 0.00000 0.00057 2.56621 R12 2.49090 -0.00074 -0.00094 0.00000 -0.00094 2.48996 R13 2.46200 -0.00113 -0.00231 0.00000 -0.00232 2.45969 R14 2.60142 -0.00126 -0.00142 0.00000 -0.00142 2.60000 R15 2.19694 0.00006 0.00003 0.00000 0.00003 2.19697 R16 2.04320 -0.00010 -0.00020 0.00000 -0.00020 2.04300 R17 2.04265 0.00011 0.00029 0.00000 0.00029 2.04294 R18 2.94267 -0.00337 -0.01207 0.00000 -0.01207 2.93060 R19 2.06290 -0.00045 -0.00004 0.00000 -0.00004 2.06287 R20 2.06192 0.00136 0.00130 0.00000 0.00130 2.06322 R21 2.96269 -0.00257 -0.01116 0.00000 -0.01116 2.95153 R22 2.87642 -0.00118 -0.00505 0.00000 -0.00505 2.87138 R23 2.89830 -0.00032 -0.00182 0.00000 -0.00182 2.89649 R24 2.84250 -0.00159 -0.00742 0.00000 -0.00742 2.83508 R25 2.06578 0.00154 0.00216 0.00000 0.00216 2.06794 R26 2.06346 0.00043 0.00033 0.00000 0.00033 2.06379 R27 2.06629 -0.00002 -0.00000 0.00000 -0.00000 2.06629 R28 2.06572 -0.00039 -0.00009 0.00000 -0.00009 2.06563 R29 2.59103 0.00018 0.00052 0.00000 0.00052 2.59155 R30 2.04217 0.00013 0.00025 0.00000 0.00025 2.04242 R31 2.77373 -0.00104 -0.00229 0.00000 -0.00229 2.77145 R32 2.70245 -0.00002 -0.00028 0.00000 -0.00028 2.70217 R33 2.64951 -0.00002 0.00001 0.00000 0.00001 2.64952 R34 2.64909 -0.00023 -0.00057 0.00000 -0.00057 2.64851 R35 2.61841 0.00010 0.00010 0.00000 0.00010 2.61851 R36 2.05193 0.00008 0.00020 0.00000 0.00020 2.05213 R37 2.64947 0.00016 0.00036 0.00000 0.00036 2.64983 R38 2.05076 0.00008 0.00025 0.00000 0.00025 2.05101 R39 2.64767 0.00020 0.00029 0.00000 0.00029 2.64796 R40 2.62020 0.00012 0.00009 0.00000 0.00009 2.62029 R41 2.05079 0.00008 0.00026 0.00000 0.00026 2.05105 R42 2.04945 0.00040 0.00062 0.00000 0.00062 2.05007 R43 2.63525 -0.00008 -0.00002 0.00000 -0.00002 2.63523 R44 2.64009 -0.00161 -0.00211 0.00000 -0.00211 2.63798 R45 2.62239 0.00032 0.00046 0.00000 0.00046 2.62286 R46 2.04642 -0.00001 0.00023 0.00000 0.00023 2.04665 R47 2.62277 0.00056 0.00117 0.00000 0.00117 2.62394 R48 2.62946 0.00037 0.00072 0.00000 0.00072 2.63018 R49 2.04951 0.00008 0.00017 0.00000 0.00017 2.04969 R50 2.61929 0.00010 0.00015 0.00000 0.00015 2.61944 R51 2.05030 0.00005 0.00011 0.00000 0.00011 2.05041 A1 1.56422 -0.00053 -0.00339 0.00000 -0.00340 1.56083 A2 1.85576 0.00508 0.00614 0.00000 0.00614 1.86190 A3 1.91344 0.00125 0.00348 0.00000 0.00349 1.91693 A4 2.10199 -0.00014 -0.00012 0.00000 -0.00013 2.10187 A5 2.26480 -0.00115 -0.00339 0.00000 -0.00339 2.26141 A6 1.78442 -0.00104 -0.00326 0.00000 -0.00326 1.78116 A7 1.78323 0.00000 -0.00012 0.00000 -0.00011 1.78312 A8 1.96631 -0.00083 -0.00495 0.00000 -0.00496 1.96135 A9 2.01421 0.00038 0.00163 0.00000 0.00163 2.01584 A10 2.12035 -0.00026 -0.00111 0.00000 -0.00111 2.11923 A11 2.14857 -0.00012 -0.00047 0.00000 -0.00047 2.14811 A12 1.92946 -0.00060 -0.00181 0.00000 -0.00180 1.92766 A13 2.14383 0.00014 0.00025 0.00000 0.00025 2.14408 A14 2.20988 0.00047 0.00155 0.00000 0.00154 2.21143 A15 1.95588 -0.00436 -0.01887 0.00000 -0.01886 1.93702 A16 1.91188 0.00102 -0.00259 0.00000 -0.00257 1.90931 A17 1.85183 0.00202 0.01122 0.00000 0.01121 1.86304 A18 1.92885 0.00141 0.00081 0.00000 0.00084 1.92970 A19 1.91485 0.00061 0.00696 0.00000 0.00694 1.92179 A20 1.89830 -0.00062 0.00320 0.00000 0.00321 1.90151 A21 1.91999 0.00155 0.00252 0.00000 0.00253 1.92252 A22 1.93028 0.00118 -0.00199 0.00000 -0.00199 1.92829 A23 1.86370 -0.00124 0.00731 0.00000 0.00731 1.87100 A24 1.91959 -0.00353 -0.00761 0.00000 -0.00761 1.91198 A25 1.90367 0.00046 -0.00394 0.00000 -0.00394 1.89973 A26 1.92574 0.00169 0.00408 0.00000 0.00408 1.92983 A27 1.93787 0.00089 -0.00178 0.00000 -0.00173 1.93614 A28 1.93400 -0.00256 -0.02549 0.00000 -0.02548 1.90852 A29 1.88285 0.00064 0.01160 0.00000 0.01159 1.89444 A30 1.91268 0.00173 -0.00070 0.00000 -0.00064 1.91203 A31 1.90581 -0.00003 0.00739 0.00000 0.00740 1.91321 A32 1.88960 -0.00071 0.00947 0.00000 0.00945 1.89905 A33 1.91730 -0.00061 -0.00040 0.00000 -0.00040 1.91689 A34 1.93385 -0.00014 -0.00169 0.00000 -0.00169 1.93217 A35 1.92742 0.00050 0.00058 0.00000 0.00058 1.92800 A36 1.89957 0.00016 -0.00012 0.00000 -0.00012 1.89945 A37 1.89156 0.00019 0.00109 0.00000 0.00109 1.89266 A38 1.89330 -0.00008 0.00060 0.00000 0.00060 1.89390 A39 1.97802 0.00075 0.00544 0.00000 0.00547 1.98349 A40 2.14129 -0.00152 0.00386 0.00000 0.00390 2.14520 A41 2.16359 0.00079 -0.00914 0.00000 -0.00910 2.15449 A42 1.92708 -0.00035 0.00041 0.00000 0.00042 1.92750 A43 2.11178 0.00006 -0.00049 0.00000 -0.00050 2.11129 A44 2.24380 0.00031 0.00031 0.00000 0.00031 2.24411 A45 1.98902 0.00097 0.00247 0.00000 0.00248 1.99149 A46 2.08559 -0.00165 -0.00280 0.00000 -0.00280 2.08278 A47 2.20850 0.00068 0.00031 0.00000 0.00031 2.20881 A48 2.11694 0.00060 0.00116 0.00000 0.00116 2.11810 A49 2.09102 -0.00112 -0.00211 0.00000 -0.00211 2.08891 A50 2.07523 0.00053 0.00095 0.00000 0.00095 2.07618 A51 2.10851 -0.00026 -0.00063 0.00000 -0.00063 2.10789 A52 2.09520 0.00012 0.00069 0.00000 0.00069 2.09589 A53 2.07923 0.00014 -0.00006 0.00000 -0.00006 2.07918 A54 2.09145 -0.00010 0.00004 0.00000 0.00004 2.09149 A55 2.10429 0.00007 -0.00038 0.00000 -0.00038 2.10390 A56 2.08739 0.00003 0.00034 0.00000 0.00034 2.08774 A57 2.09406 -0.00009 0.00001 0.00000 0.00001 2.09407 A58 2.09769 -0.00007 -0.00006 0.00000 -0.00006 2.09763 A59 2.09143 0.00016 0.00005 0.00000 0.00005 2.09148 A60 2.09250 -0.00007 -0.00003 0.00000 -0.00003 2.09247 A61 2.08778 0.00003 0.00035 0.00000 0.00035 2.08814 A62 2.10290 0.00004 -0.00032 0.00000 -0.00032 2.10258 A63 2.10718 -0.00026 -0.00040 0.00000 -0.00040 2.10678 A64 2.07949 -0.00018 -0.00042 0.00000 -0.00042 2.07907 A65 2.09649 0.00044 0.00083 0.00000 0.00083 2.09732 A66 2.09487 0.00229 0.00411 0.00000 0.00411 2.09898 A67 2.14191 -0.00306 -0.00606 0.00000 -0.00606 2.13585 A68 2.04559 0.00077 0.00212 0.00000 0.00212 2.04771 A69 2.09561 -0.00045 -0.00131 0.00000 -0.00131 2.09429 A70 2.08384 0.00033 0.00097 0.00000 0.00097 2.08481 A71 2.10366 0.00013 0.00037 0.00000 0.00037 2.10403 A72 2.07424 0.00000 -0.00027 0.00000 -0.00027 2.07397 A73 2.07641 0.00017 0.00057 0.00000 0.00057 2.07698 A74 2.13254 -0.00017 -0.00030 0.00000 -0.00030 2.13223 A75 2.06567 -0.00003 0.00037 0.00000 0.00037 2.06604 A76 2.09536 0.00000 -0.00021 0.00000 -0.00021 2.09515 A77 2.12215 0.00003 -0.00017 0.00000 -0.00017 2.12198 A78 2.08207 -0.00023 -0.00046 0.00000 -0.00046 2.08161 A79 2.12173 0.00019 0.00080 0.00000 0.00080 2.12253 A80 2.07938 0.00004 -0.00034 0.00000 -0.00034 2.07905 A81 2.08766 -0.00174 -0.00341 0.00000 -0.00341 2.08425 A82 2.05049 0.00163 0.00393 0.00000 0.00394 2.05442 A83 2.14490 0.00011 -0.00042 0.00000 -0.00042 2.14448 A84 3.13988 -0.00001 -0.00015 0.00000 -0.00015 3.13973 A85 3.14485 -0.00002 -0.00028 0.00000 -0.00028 3.14457 D1 0.00881 -0.00069 -0.01328 0.00000 -0.01326 -0.00445 D2 3.12562 0.00022 0.01694 0.00000 0.01689 -3.14067 D3 0.00059 0.00060 0.01093 0.00000 0.01093 0.01152 D4 -3.10909 0.00023 0.00286 0.00000 0.00286 -3.10623 D5 1.17652 0.00038 0.01011 0.00000 0.01011 1.18663 D6 -0.94745 0.00301 0.01929 0.00000 0.01929 -0.92816 D7 -3.04315 0.00105 0.01101 0.00000 0.01101 -3.03214 D8 0.00228 0.00048 0.00826 0.00000 0.00825 0.01053 D9 3.06913 -0.00002 0.00775 0.00000 0.00775 3.07688 D10 -0.00512 -0.00043 -0.00731 0.00000 -0.00731 -0.01243 D11 3.13376 -0.00028 -0.00980 0.00000 -0.00980 3.12396 D12 -3.06286 0.00006 -0.00697 0.00000 -0.00697 -3.06983 D13 0.07602 0.00020 -0.00946 0.00000 -0.00946 0.06655 D14 -1.57859 0.00009 -0.01013 0.00000 -0.01014 -1.58874 D15 2.55725 0.00055 0.00325 0.00000 0.00325 2.56050 D16 0.51099 -0.00035 -0.00540 0.00000 -0.00539 0.50560 D17 1.47138 -0.00039 -0.01038 0.00000 -0.01039 1.46099 D18 -0.67597 0.00007 0.00300 0.00000 0.00301 -0.67296 D19 -2.72223 -0.00083 -0.00564 0.00000 -0.00564 -2.72786 D20 0.00122 -0.00039 -0.00691 0.00000 -0.00691 -0.00569 D21 3.13140 -0.00012 -0.00030 0.00000 -0.00030 3.13110 D22 -0.00416 0.00015 0.00278 0.00000 0.00278 -0.00139 D23 -3.13414 -0.00013 -0.00395 0.00000 -0.00395 -3.13809 D24 0.00538 0.00017 0.00278 0.00000 0.00278 0.00816 D25 -3.13337 0.00001 0.00539 0.00000 0.00540 -3.12797 D26 -0.01576 0.00058 0.01178 0.00000 0.01177 -0.00399 D27 -3.13221 -0.00030 -0.01877 0.00000 -0.01879 3.13219 D28 0.01645 -0.00011 -0.00311 0.00000 -0.00311 0.01334 D29 -3.13800 -0.00017 -0.00422 0.00000 -0.00422 3.14097 D30 0.86968 0.00013 0.04549 0.00000 0.04549 0.91517 D31 3.00001 0.00029 0.03967 0.00000 0.03968 3.03969 D32 -1.16901 0.00047 0.03752 0.00000 0.03752 -1.13149 D33 3.00741 -0.00060 0.02982 0.00000 0.02982 3.03722 D34 -1.14545 -0.00044 0.02400 0.00000 0.02400 -1.12145 D35 0.96871 -0.00026 0.02185 0.00000 0.02185 0.99056 D36 -1.18263 -0.00009 0.03882 0.00000 0.03881 -1.14382 D37 0.94770 0.00008 0.03300 0.00000 0.03300 0.98070 D38 3.06186 0.00026 0.03085 0.00000 0.03085 3.09270 D39 -1.14101 0.00196 0.07902 0.00000 0.07903 -1.06197 D40 0.98885 0.00300 0.05993 0.00000 0.05991 1.04876 D41 3.05452 0.00107 0.06363 0.00000 0.06364 3.11816 D42 3.01797 0.00160 0.08219 0.00000 0.08220 3.10017 D43 -1.13536 0.00264 0.06309 0.00000 0.06308 -1.07228 D44 0.93031 0.00070 0.06680 0.00000 0.06681 0.99712 D45 0.91710 0.00221 0.08937 0.00000 0.08938 1.00648 D46 3.04695 0.00325 0.07028 0.00000 0.07026 3.11721 D47 -1.17056 0.00131 0.07398 0.00000 0.07399 -1.09657 D48 -0.01609 -0.00045 -0.01766 0.00000 -0.01766 -0.03375 D49 -3.11275 -0.00070 -0.02281 0.00000 -0.02281 -3.13557 D50 2.05808 0.00094 -0.01269 0.00000 -0.01269 2.04540 D51 -1.03858 0.00069 -0.01783 0.00000 -0.01783 -1.05642 D52 -2.11470 -0.00208 -0.02207 0.00000 -0.02206 -2.13676 D53 1.07182 -0.00233 -0.02721 0.00000 -0.02721 1.04461 D54 1.00821 -0.00089 -0.02097 0.00000 -0.02096 0.98725 D55 3.10768 -0.00118 -0.02246 0.00000 -0.02245 3.08523 D56 -1.07725 -0.00105 -0.02243 0.00000 -0.02242 -1.09967 D57 -1.13401 0.00057 0.01261 0.00000 0.01260 -1.12141 D58 0.96546 0.00028 0.01112 0.00000 0.01111 0.97657 D59 3.06371 0.00041 0.01115 0.00000 0.01114 3.07485 D60 3.08211 0.00042 -0.00297 0.00000 -0.00297 3.07913 D61 -1.10161 0.00013 -0.00446 0.00000 -0.00446 -1.10607 D62 0.99664 0.00027 -0.00443 0.00000 -0.00443 0.99221 D63 2.33939 -0.00040 0.02209 0.00000 0.02210 2.36149 D64 -0.82964 0.00059 0.05542 0.00000 0.05544 -0.77420 D65 -1.79928 0.00019 0.00292 0.00000 0.00290 -1.79638 D66 1.31487 0.00119 0.03625 0.00000 0.03624 1.35112 D67 0.27782 0.00073 0.01715 0.00000 0.01714 0.29496 D68 -2.89121 0.00173 0.05048 0.00000 0.05048 -2.84073 D69 -0.00943 -0.00042 -0.00698 0.00000 -0.00697 -0.01641 D70 -3.13710 -0.00033 -0.00575 0.00000 -0.00575 3.14033 D71 3.09718 -0.00002 0.00185 0.00000 0.00185 3.09903 D72 -0.03049 0.00007 0.00308 0.00000 0.00308 -0.02742 D73 2.85242 0.00011 0.00270 0.00000 0.00270 2.85511 D74 -0.29002 0.00016 0.00422 0.00000 0.00422 -0.28581 D75 -0.30379 0.00003 0.00145 0.00000 0.00146 -0.30234 D76 2.83695 0.00008 0.00297 0.00000 0.00297 2.83992 D77 3.12798 0.00001 -0.00009 0.00000 -0.00009 3.12789 D78 -0.03717 0.00001 -0.00002 0.00000 -0.00002 -0.03718 D79 -0.01277 -0.00005 -0.00160 0.00000 -0.00160 -0.01437 D80 3.10527 -0.00004 -0.00152 0.00000 -0.00152 3.10375 D81 -3.13129 -0.00001 0.00009 0.00000 0.00009 -3.13120 D82 0.00326 0.00005 0.00116 0.00000 0.00116 0.00442 D83 0.00948 0.00004 0.00157 0.00000 0.00157 0.01105 D84 -3.13916 0.00010 0.00264 0.00000 0.00264 -3.13652 D85 0.00662 0.00002 0.00059 0.00000 0.00059 0.00721 D86 3.13736 0.00001 0.00025 0.00000 0.00025 3.13761 D87 -3.11163 0.00001 0.00050 0.00000 0.00050 -3.11113 D88 0.01911 0.00000 0.00017 0.00000 0.00017 0.01928 D89 -3.14159 -0.00002 -0.00044 0.00000 -0.00044 3.14116 D90 0.00295 0.00001 0.00047 0.00000 0.00047 0.00342 D91 0.01076 -0.00001 -0.00011 0.00000 -0.00011 0.01065 D92 -3.12789 0.00002 0.00080 0.00000 0.00080 -3.12709 D93 3.13835 0.00001 0.00042 0.00000 0.00042 3.13876 D94 -0.00094 0.00000 0.00009 0.00000 0.00009 -0.00085 D95 -0.00620 -0.00001 -0.00050 0.00000 -0.00050 -0.00669 D96 3.13770 -0.00003 -0.00082 0.00000 -0.00082 3.13688 D97 -0.00010 -0.00001 -0.00053 0.00000 -0.00053 -0.00063 D98 -3.13458 -0.00007 -0.00161 0.00000 -0.00161 -3.13619 D99 3.13917 0.00000 -0.00020 0.00000 -0.00020 3.13897 D100 0.00469 -0.00006 -0.00128 0.00000 -0.00128 0.00341 D101 -3.10085 -0.00002 -0.00717 0.00000 -0.00717 -3.10802 D102 0.02702 -0.00008 -0.00456 0.00000 -0.00456 0.02247 D103 -0.00175 0.00011 -0.00249 0.00000 -0.00249 -0.00424 D104 3.12612 0.00005 0.00013 0.00000 0.00013 3.12625 D105 -0.02483 -0.00063 -0.00131 0.00000 -0.00131 -0.02614 D106 3.09802 0.00021 0.00861 0.00000 0.00861 3.10664 D107 -3.12269 -0.00092 -0.00637 0.00000 -0.00637 -3.12906 D108 0.00016 -0.00007 0.00355 0.00000 0.00355 0.00372 D109 -3.14149 -0.00004 0.00047 0.00000 0.00048 -3.14101 D110 0.00222 -0.00006 0.00001 0.00000 0.00001 0.00223 D111 0.01399 0.00001 -0.00217 0.00000 -0.00217 0.01182 D112 -3.12549 0.00000 -0.00264 0.00000 -0.00264 -3.12813 D113 -3.14046 -0.00005 0.00110 0.00000 0.00110 -3.13937 D114 -0.00167 0.00005 0.00065 0.00000 0.00065 -0.00102 D115 -0.00098 -0.00004 0.00156 0.00000 0.00156 0.00058 D116 3.13781 0.00006 0.00112 0.00000 0.00112 3.13893 D117 -0.00062 0.00008 -0.00057 0.00000 -0.00057 -0.00119 D118 3.13895 0.00025 0.00054 0.00000 0.00054 3.13949 D119 -3.13937 -0.00002 -0.00012 0.00000 -0.00012 -3.13949 D120 0.00020 0.00014 0.00099 0.00000 0.00099 0.00119 D121 3.12426 0.00077 0.00766 0.00000 0.00765 3.13191 D122 0.00103 -0.00002 -0.00204 0.00000 -0.00204 -0.00101 D123 -0.01536 0.00061 0.00658 0.00000 0.00658 -0.00878 D124 -3.13859 -0.00018 -0.00312 0.00000 -0.00312 3.14148 Item Value Threshold Converged? Maximum Force 0.005082 0.000002 NO RMS Force 0.000983 0.000001 NO Maximum Displacement 0.467891 0.000006 NO RMS Displacement 0.116778 0.000004 NO Predicted change in Energy=-7.777485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.011995 7.957188 6.700925 2 9 0 -2.015366 10.803098 2.792582 3 9 0 2.471791 9.407001 0.075026 4 8 0 1.017916 8.406663 4.527789 5 7 0 1.067214 11.153297 5.098464 6 7 0 2.037863 10.877539 5.993331 7 7 0 2.740543 12.433580 4.503800 8 7 0 -0.531065 7.380825 6.473281 9 7 0 3.846131 4.296188 11.894803 10 6 0 3.014469 11.672855 5.594842 11 6 0 1.506244 12.072821 4.216557 12 6 0 -0.173907 10.428751 5.124268 13 6 0 -0.106535 9.179059 4.208447 14 6 0 -1.412274 8.338302 4.374701 15 6 0 -1.404943 7.124544 3.438713 16 6 0 -1.527392 7.874868 5.796938 17 6 0 -2.206189 7.273754 8.053584 18 6 0 -0.887424 7.040950 7.757992 19 6 0 3.046333 4.767256 11.194783 20 6 0 0.120974 6.467960 8.655593 21 6 0 -0.079441 6.420307 10.042440 22 6 0 0.874475 5.861541 10.877826 23 6 0 2.059574 5.344103 10.335568 24 6 0 2.275038 5.398403 8.952060 25 6 0 1.312575 5.956076 8.124220 26 6 0 0.055480 9.634386 2.767888 27 6 0 1.200835 9.295351 2.048266 28 6 0 1.361280 9.747711 0.745941 29 6 0 0.411704 10.541861 0.116936 30 6 0 -0.734290 10.889775 0.826053 31 6 0 -0.890846 10.435231 2.126162 32 1 0 3.961081 11.707742 6.115899 33 1 0 0.901255 12.435133 3.397138 34 1 0 0.859836 8.036066 5.414721 35 1 0 -2.269586 8.977089 4.141311 36 1 0 -2.738972 7.062430 8.969893 37 1 0 -0.980167 6.843371 10.477158 38 1 0 0.717144 5.829916 11.951242 39 1 0 3.195387 5.000941 8.536124 40 1 0 1.472510 5.995900 7.051961 41 1 0 1.964202 8.687273 2.517826 42 1 0 0.573556 10.878250 -0.901449 43 1 0 -1.508930 11.509428 0.386442 44 1 0 -0.985619 11.088940 4.812964 45 1 0 -0.340221 10.126511 6.160143 46 1 0 -0.516358 6.517807 3.625785 47 1 0 -2.293525 6.507723 3.598554 48 1 0 -1.389725 7.447251 2.394462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.936356 0.000000 3 F 8.722179 5.428515 0.000000 4 O 4.600514 4.237292 4.789732 0.000000 5 N 5.424292 3.865492 5.500665 2.805726 0.000000 6 N 5.876241 5.165172 6.113683 3.048497 1.348699 7 N 7.612959 5.310876 5.370889 4.379963 2.189242 8 N 2.557153 5.240481 7.352564 2.690097 4.321592 9 N 9.349502 12.631209 12.950535 8.897623 10.046519 10 C 7.165743 5.823090 5.991408 3.974021 2.075605 11 C 6.597349 4.005202 5.019079 3.711610 1.347603 12 C 4.080345 2.994640 5.791247 2.421791 1.437364 13 C 4.018348 2.878508 4.876975 1.401059 2.463216 14 C 2.848802 2.990324 5.891968 2.435967 3.820457 15 C 3.730676 3.784424 5.617212 2.949604 5.009709 16 C 1.740120 4.223600 7.147109 2.893465 4.238860 17 C 1.716419 6.338046 9.491661 4.910150 5.873564 18 C 2.543754 6.330979 8.712662 3.991203 5.273053 19 C 8.189858 11.517342 12.062600 7.861843 9.047847 20 C 3.981711 7.598175 9.369655 4.647778 5.958265 21 C 4.703999 8.690057 10.713471 5.963319 6.939662 22 C 6.078067 9.906631 11.481385 6.842602 7.838422 23 C 6.764589 10.163779 11.043360 6.647904 7.884084 24 C 6.290287 9.249728 9.742141 5.495831 7.030494 25 C 4.973140 7.936949 8.834149 4.361939 6.018846 26 C 5.262241 2.378004 3.625158 2.351773 2.960114 27 C 6.417620 3.629222 2.349781 2.640314 3.574007 28 C 7.602193 4.087091 1.341434 4.027243 4.583296 29 C 7.858191 3.621877 2.352365 4.937832 5.061538 30 C 6.949974 2.348597 3.611318 4.789460 4.644175 31 C 5.618579 1.357935 4.070840 3.677808 3.631004 32 H 7.939314 6.897879 6.633517 4.699089 3.117219 33 H 6.802979 3.396425 4.761575 4.185756 2.136623 34 H 4.080639 4.774815 5.743710 0.974156 3.140088 35 H 2.853594 2.284295 6.261002 3.358931 4.097102 36 H 2.454252 7.257780 10.572026 5.971052 6.797809 37 H 4.430446 8.706537 11.255780 6.467705 7.190103 38 H 6.782153 10.774052 12.526725 7.863698 8.684555 39 H 7.116105 9.685311 9.566982 5.692721 7.361937 40 H 4.907206 7.308675 7.830184 3.519926 5.529842 41 H 6.541703 4.515436 2.596715 2.239230 3.680428 42 H 8.898588 4.511544 2.592561 5.981875 6.026467 43 H 7.399345 2.558299 4.512573 5.758720 5.382053 44 H 4.180726 2.285613 6.101694 3.360073 2.073590 45 H 3.483789 3.821563 6.741940 2.732580 2.040177 46 H 4.213847 4.615730 5.466659 2.595261 5.115099 47 H 3.498836 4.379179 6.597673 3.928751 5.926689 48 H 4.630056 3.436805 4.912403 3.356827 5.204128 6 7 8 9 10 6 N 0.000000 7 N 2.265773 0.000000 8 N 4.365404 6.333451 0.000000 9 N 9.022826 11.048367 7.620219 0.000000 10 C 1.321015 1.357980 5.635955 9.736344 0.000000 11 C 2.206410 1.317630 5.590909 11.176160 2.081918 12 C 2.418390 3.591426 3.352200 9.980440 3.454704 13 C 3.266357 4.334166 2.922900 9.927038 4.228685 14 C 4.579425 5.833855 2.469277 10.027036 5.674861 15 C 5.697715 6.819481 3.168272 10.347890 6.698301 16 C 4.665367 6.377251 1.301609 8.880635 5.924023 17 C 5.936656 7.980910 2.305399 7.762181 7.256224 18 C 5.137192 7.268587 1.375859 6.859554 6.431060 19 C 8.087501 10.180142 6.474651 1.162588 8.890875 20 C 5.496043 7.725811 2.453765 5.393132 6.695629 21 C 6.383194 8.648022 3.723635 4.832520 7.546036 22 C 7.097323 9.343560 4.866599 3.509318 8.140078 23 C 7.033805 9.205103 5.077097 2.592513 7.964887 24 C 6.231474 8.336512 4.236574 3.513253 7.154469 25 C 5.411795 7.556758 2.855611 4.836470 6.478870 26 C 3.984815 4.249522 4.376358 11.232362 4.571941 27 C 4.332144 4.271865 5.123050 11.355330 4.638965 28 C 5.410118 4.820556 6.479625 12.656647 5.472756 29 C 6.106479 5.314759 7.161290 13.766694 6.169358 30 C 5.863937 5.289955 6.651708 13.673803 6.116189 31 C 4.871136 4.778445 5.325062 12.472095 5.367955 32 H 2.098340 2.148353 6.247345 9.398940 1.081107 33 H 3.233913 2.146551 6.087711 12.129511 3.142713 34 H 3.129937 4.868775 1.866680 8.055812 4.230972 35 H 5.059229 6.097549 3.317921 10.928379 6.107466 36 H 6.799495 8.878081 3.348030 7.718211 8.108581 37 H 6.744459 8.987498 4.064675 5.638352 7.944687 38 H 7.919564 10.157112 5.828499 3.485122 8.934286 39 H 6.506925 8.468214 4.879100 3.492974 7.293718 40 H 5.026999 7.038803 2.503438 5.654752 6.060417 41 H 4.108750 4.310639 4.855799 10.523829 4.414157 42 H 7.048560 6.027570 8.236432 14.757281 6.985073 43 H 6.664550 5.988715 7.419649 14.599654 6.900382 44 H 3.252599 3.973402 4.088202 10.937995 4.117401 45 H 2.499430 4.190125 2.770067 9.187194 3.736936 46 H 5.580016 6.809895 2.975441 9.609556 6.551217 47 H 6.602361 7.827968 3.483191 10.555283 7.670629 48 H 6.038799 6.809691 4.168750 11.296011 6.891668 11 12 13 14 15 11 C 0.000000 12 C 2.519884 0.000000 13 C 3.312851 1.550806 0.000000 14 C 4.742299 2.542711 1.561880 0.000000 15 C 5.793574 3.908239 2.549389 1.532755 0.000000 16 C 5.415105 2.967612 2.498610 1.500260 2.477742 17 C 7.178857 4.760784 4.777428 3.911233 4.686288 18 C 6.602358 4.350034 4.216701 3.661317 4.350975 19 C 10.219530 8.903573 8.843839 8.896351 9.248096 20 C 7.282753 5.314609 5.213342 4.916814 5.474976 21 C 8.270805 6.345467 6.453443 6.130123 6.772157 22 C 9.129712 7.420373 7.513251 7.324903 7.882343 23 C 9.111757 7.615755 7.545895 7.520033 7.920825 24 C 8.219726 6.778917 6.516680 6.572023 6.849731 25 C 7.260985 5.586963 5.266381 5.211400 5.541136 26 C 3.185800 2.497231 1.519467 2.532980 2.980293 27 C 3.536821 3.554757 2.527671 3.627200 3.665491 28 C 4.179991 4.689389 3.803523 4.779847 4.667335 29 C 4.510958 5.042728 4.343531 5.129438 5.100242 30 C 4.232625 4.359040 3.842033 4.422961 4.631710 31 C 3.577358 3.082642 2.555195 3.118482 3.598296 32 H 3.125221 4.440415 5.155397 6.577070 7.547665 33 H 1.081078 2.857363 3.503695 4.805422 5.789874 34 H 4.260145 2.622580 1.922343 2.517036 3.140812 35 H 4.883248 2.732287 2.173497 1.094305 2.161753 36 H 8.106793 5.718435 5.837912 4.950128 5.690119 37 H 8.527867 6.492953 6.746512 6.297739 7.056855 38 H 9.971053 8.279542 8.476207 8.260169 8.868059 39 H 8.457148 7.242515 6.862081 7.048827 7.187234 40 H 6.705939 5.106550 4.550984 4.580016 4.754906 41 H 3.815409 3.794443 2.718088 3.869155 3.826394 42 H 5.337686 6.088516 5.427781 6.183253 6.069743 43 H 4.906982 5.039558 4.690954 5.096234 5.343630 44 H 2.744651 1.091621 2.187665 2.817822 4.216733 45 H 3.312866 1.091808 2.182062 2.744958 4.189466 46 H 5.941221 4.202166 2.754942 2.162808 1.092112 47 H 6.766867 4.711161 3.505842 2.174862 1.093432 48 H 5.753483 4.221302 2.817139 2.171595 1.093084 16 17 18 19 20 16 C 0.000000 17 C 2.431986 0.000000 18 C 2.225019 1.371391 0.000000 19 C 7.727416 6.613521 5.696988 0.000000 20 C 3.587257 2.535233 1.466586 4.230556 0.000000 21 C 4.715570 3.034300 2.501348 3.718997 1.402063 22 C 5.969747 4.411483 3.772090 2.452527 2.423598 23 C 6.314291 5.208430 4.267083 1.429929 2.800633 24 C 5.526857 4.940202 3.758315 2.454190 2.423187 25 C 4.142875 3.758053 2.480135 3.721233 1.401533 26 C 3.844025 6.215007 5.702290 10.180703 6.685478 27 C 4.849075 7.194339 6.484143 10.371513 7.267531 28 C 6.112654 8.499938 7.845513 11.697121 8.652036 29 C 6.567752 8.973532 8.504695 12.767381 9.465192 30 C 5.867570 8.214579 7.930238 12.620972 9.032477 31 C 4.520536 6.845393 6.575611 11.395929 7.706912 32 H 6.701940 7.839012 6.927007 8.648825 6.975084 33 H 5.696787 7.614364 7.163353 11.144549 7.991705 34 H 2.423000 4.116458 3.087732 6.991066 3.675340 35 H 2.122933 4.267465 4.328901 9.784333 5.691156 36 H 3.492224 1.080804 2.213006 6.609669 2.937937 37 H 4.823682 2.749922 2.727912 4.586714 2.161376 38 H 6.862597 5.081563 4.650225 2.669570 3.409373 39 H 6.169866 5.880098 4.629955 2.673068 3.408583 40 H 3.755665 4.021069 2.675799 4.598855 2.149681 41 H 4.858374 7.073529 6.188819 9.582647 6.781963 42 H 7.635618 10.045496 9.583593 13.775983 10.535300 43 H 6.517962 8.787046 8.642529 13.528767 9.820990 44 H 3.404700 5.152384 5.006900 9.846215 6.110958 45 H 2.571223 3.899382 3.517561 8.095552 4.452524 46 H 2.752763 4.799207 4.181686 8.546750 5.070271 47 H 2.699803 4.521252 4.422937 9.447010 5.604019 48 H 3.432004 5.720348 5.402299 10.213062 6.514828 21 22 23 24 25 21 C 0.000000 22 C 1.385657 0.000000 23 C 2.412369 1.402229 0.000000 24 C 2.788689 2.425830 1.401238 0.000000 25 C 2.415116 2.789842 2.413003 1.386598 0.000000 26 C 7.954094 8.981993 8.927077 7.817542 6.618197 27 C 8.591379 9.479383 9.221126 8.000155 6.934007 28 C 9.978586 10.862523 10.575459 9.332300 8.295653 29 C 10.758441 11.743778 11.582427 10.391660 9.271331 30 C 10.263857 11.353828 11.357423 10.258812 9.044019 31 C 8.913217 10.031282 10.100441 9.054576 7.803498 32 H 7.726610 8.147463 7.868751 7.119994 6.643011 33 H 9.016647 9.958591 9.988304 9.069730 8.030732 34 H 4.990862 5.879991 5.735920 4.633879 3.445680 35 H 6.793909 8.060546 8.385049 7.523557 6.149956 36 H 2.938671 4.259031 5.276719 5.282954 4.284182 37 H 1.085942 2.136404 3.392327 3.874302 3.402981 38 H 2.150961 1.085346 2.156047 3.407100 3.875120 39 H 3.874027 3.407468 2.155419 1.085367 2.151031 40 H 3.395827 3.874655 3.398759 2.147424 1.084852 41 H 8.120063 8.891674 8.503115 7.232748 6.270223 42 H 11.835048 12.806610 12.613706 11.402430 10.307116 43 H 11.008219 12.151066 12.236444 11.181809 9.933469 44 H 7.068572 8.219988 8.530857 7.755399 6.526285 45 H 5.373656 6.474720 6.787093 6.081890 4.897128 46 H 6.432252 7.413313 7.282458 6.116712 4.888399 47 H 6.814211 7.965022 8.104988 7.124772 5.812909 48 H 7.827070 8.922362 8.909661 7.786550 6.508160 26 27 28 29 30 26 C 0.000000 27 C 1.394503 0.000000 28 C 2.409611 1.387957 0.000000 29 C 2.824527 2.430340 1.388529 0.000000 30 C 2.443454 2.789391 2.387915 1.391831 0.000000 31 C 1.395958 2.383384 2.729425 2.396872 1.386147 32 H 5.546324 5.475786 6.279900 7.067171 7.120257 33 H 2.992570 3.430370 3.802986 3.818882 3.416668 34 H 3.194892 3.610415 4.997868 5.877615 5.633895 35 H 2.779255 4.065211 5.030465 5.082658 4.123886 36 H 7.272468 8.271453 9.573724 10.020382 9.218973 37 H 8.264089 9.045175 10.421812 11.088297 10.467936 38 H 9.962217 10.502958 11.887927 12.741527 12.307667 39 H 8.037436 8.031967 9.304985 10.456262 10.467375 40 H 5.796536 5.999762 7.338552 8.359763 8.220822 41 H 2.145407 1.083040 2.151191 3.407935 3.872334 42 H 3.908918 3.405858 2.147678 1.084648 2.166762 43 H 3.410931 3.873838 3.386884 2.167407 1.085032 44 H 2.716975 3.954883 4.883391 4.929958 3.999787 45 H 3.450530 4.469140 5.687897 6.103954 5.402812 46 H 3.282689 3.626577 4.717129 5.419071 5.196162 47 H 3.997981 4.731259 5.656193 5.976136 5.414828 48 H 2.647947 3.200988 3.946868 4.243687 3.839332 31 32 33 34 35 31 C 0.000000 32 H 6.409250 0.000000 33 H 2.970962 4.157318 0.000000 34 H 4.431196 4.857014 4.839850 0.000000 35 H 2.843928 7.083550 4.750378 3.507189 0.000000 36 H 7.850351 8.637993 8.554110 5.151566 5.215501 37 H 9.091126 8.191375 9.215977 5.516920 6.808695 38 H 10.969355 8.895122 10.809046 6.900259 8.934220 39 H 9.344326 7.171120 9.324132 4.940642 8.061642 40 H 7.039645 6.300344 7.426155 2.686671 5.600237 41 H 3.370468 5.104595 3.993682 3.167916 4.543639 42 H 3.392221 7.836234 4.583571 6.932097 6.093217 43 H 2.136013 7.923827 3.966133 6.554303 4.592426 44 H 2.766808 5.152708 2.716081 3.617714 2.561172 45 H 4.083074 4.582952 3.808568 2.523044 3.019818 46 H 4.211332 7.292706 6.089060 2.720167 3.063926 47 H 4.422756 8.514536 6.736570 3.946894 2.528424 48 H 3.041198 7.786656 5.579687 3.811717 2.483151 36 37 38 39 40 36 H 0.000000 37 H 2.326635 0.000000 38 H 4.727819 2.465943 0.000000 39 H 6.297183 4.959578 4.300224 0.000000 40 H 4.748951 4.297187 4.959949 2.482134 0.000000 41 H 8.147953 8.684483 9.935239 7.164131 5.295623 42 H 11.089487 12.172387 13.809343 11.422984 9.375616 43 H 9.744970 11.129880 13.075047 11.441518 9.149706 44 H 6.047073 7.078699 9.028386 8.270821 6.082316 45 H 4.799718 5.461242 7.288044 6.664630 4.598183 46 H 5.813443 6.874767 8.444404 6.339509 3.995831 47 H 5.418247 7.010903 8.904546 7.535127 5.135270 48 H 6.723456 8.115565 9.919008 8.045353 5.656068 41 42 43 44 45 41 H 0.000000 42 H 4.292519 0.000000 43 H 4.956813 2.528596 0.000000 44 H 4.442646 5.927051 4.477138 0.000000 45 H 4.544034 7.160041 6.050947 1.776991 0.000000 46 H 3.476684 6.379437 6.032812 4.746036 4.413245 47 H 4.903738 6.897223 5.995858 4.916600 4.844869 48 H 3.577946 5.146771 4.532950 4.390257 4.739224 46 47 48 46 H 0.000000 47 H 1.777404 0.000000 48 H 1.772792 1.774657 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2314087 0.0742606 0.0665183 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3138.0604175262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3138.0059055685 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.089204 -0.005712 0.013022 Rot= 0.999997 0.000331 -0.001050 0.002119 Ang= 0.27 deg. B after Tr= 0.067685 -0.006925 0.012846 Rot= 0.999998 0.000553 0.000932 -0.001605 Ang= 0.22 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(RAPF) = -1794.24219952 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000762957 -0.000468888 -0.000346428 2 9 -0.000407424 -0.000217557 -0.000185908 3 9 -0.000045458 0.000015512 -0.000052724 4 8 0.001227310 0.002244837 -0.004025166 5 7 -0.000036755 0.000665451 0.001711479 6 7 -0.000253512 0.000688448 -0.000259018 7 7 0.000359364 -0.000133131 0.000088895 8 7 -0.001729974 -0.000900145 0.002848951 9 7 0.000003437 -0.000006307 0.000009679 10 6 0.000569948 -0.000113720 -0.000147654 11 6 0.000158746 -0.000107461 -0.000201786 12 6 -0.000001024 0.000712728 -0.000392562 13 6 0.000737268 -0.000917155 -0.000058888 14 6 0.000534939 -0.001031441 -0.000545700 15 6 -0.000601070 -0.000347512 -0.000149553 16 6 -0.001852911 0.001557920 -0.000422443 17 6 0.000256533 0.000162649 0.000219253 18 6 -0.000241416 -0.000322828 0.000732629 19 6 0.000040981 -0.000025733 0.000036085 20 6 0.000069272 0.000030733 0.000167270 21 6 -0.000010689 -0.000024863 0.000014229 22 6 0.000016393 -0.000005818 0.000105797 23 6 -0.000188962 0.000116973 -0.000169005 24 6 0.000132611 -0.000040546 -0.000012643 25 6 0.000125986 -0.000029222 -0.000134518 26 6 0.000346585 -0.000020894 -0.000360191 27 6 -0.000265224 -0.000083588 0.000101690 28 6 -0.000021320 0.000081471 0.000032875 29 6 0.000045259 0.000051224 0.000118824 30 6 0.000015834 0.000139214 0.000035146 31 6 -0.000005171 -0.000266559 -0.000226730 32 1 0.000023278 0.000062008 0.000009821 33 1 -0.000049863 0.000170853 0.000260748 34 1 -0.000254937 -0.001199214 0.000802736 35 1 0.000142873 -0.000067402 -0.000069436 36 1 0.000074901 -0.000091359 -0.000008518 37 1 -0.000014967 -0.000003096 -0.000070548 38 1 0.000067364 -0.000034185 -0.000011071 39 1 0.000001481 0.000003207 0.000068331 40 1 0.000014962 -0.000103781 0.000014096 41 1 -0.000054128 0.000060184 0.000112495 42 1 0.000010706 0.000008652 -0.000001196 43 1 0.000011991 0.000001971 -0.000073102 44 1 0.000106920 -0.000103446 0.000381463 45 1 0.000046417 -0.000069454 0.000007929 46 1 0.000143842 0.000183528 0.000114893 47 1 0.000031206 -0.000152227 -0.000111677 48 1 -0.000044556 -0.000070028 0.000041153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025166 RMS 0.000616997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004303586 RMS 0.000718340 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 ITU= 0 0 -1 -1 0 0 Eigenvalues --- 0.00245 0.00312 0.00420 0.00702 0.01024 Eigenvalues --- 0.01132 0.01169 0.01289 0.01360 0.01543 Eigenvalues --- 0.01690 0.01690 0.01724 0.01792 0.01935 Eigenvalues --- 0.02018 0.02068 0.02069 0.02131 0.02138 Eigenvalues --- 0.02140 0.02174 0.02174 0.02175 0.02202 Eigenvalues --- 0.02204 0.02210 0.02227 0.02233 0.02241 Eigenvalues --- 0.02255 0.02260 0.02269 0.02351 0.02413 Eigenvalues --- 0.02458 0.02523 0.02548 0.04380 0.04609 Eigenvalues --- 0.04916 0.05429 0.05458 0.05567 0.05646 Eigenvalues --- 0.05854 0.06838 0.07489 0.09361 0.12705 Eigenvalues --- 0.15909 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16259 0.16320 Eigenvalues --- 0.17155 0.18542 0.19836 0.22000 0.22377 Eigenvalues --- 0.22872 0.22997 0.23133 0.23506 0.23729 Eigenvalues --- 0.23860 0.24072 0.24614 0.24776 0.24937 Eigenvalues --- 0.24987 0.24999 0.25000 0.25000 0.25041 Eigenvalues --- 0.25720 0.26295 0.27570 0.29038 0.30047 Eigenvalues --- 0.30577 0.30760 0.33280 0.34354 0.34423 Eigenvalues --- 0.34497 0.34562 0.34576 0.34672 0.35334 Eigenvalues --- 0.35412 0.35416 0.35447 0.35491 0.35495 Eigenvalues --- 0.35658 0.35822 0.35825 0.35852 0.35954 Eigenvalues --- 0.38965 0.40755 0.40971 0.41651 0.42341 Eigenvalues --- 0.42917 0.43179 0.45345 0.45374 0.45925 Eigenvalues --- 0.46620 0.46679 0.46878 0.46984 0.47391 Eigenvalues --- 0.47686 0.47990 0.48078 0.49699 0.51865 Eigenvalues --- 0.53522 0.53895 0.54352 0.57200 0.58370 Eigenvalues --- 0.61773 0.64023 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.08069130D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32945 -0.32945 Iteration 1 RMS(Cart)= 0.07451765 RMS(Int)= 0.00053129 Iteration 2 RMS(Cart)= 0.00181756 RMS(Int)= 0.00001628 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00001627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28835 -0.00026 0.00029 -0.00126 -0.00097 3.28738 R2 3.24356 0.00023 -0.00019 0.00044 0.00025 3.24381 R3 2.56613 0.00019 0.00003 0.00059 0.00063 2.56675 R4 2.53494 -0.00002 0.00022 0.00000 0.00022 2.53517 R5 2.64762 -0.00053 0.00060 -0.00091 -0.00031 2.64730 R6 1.84089 0.00123 -0.00033 0.00091 0.00058 1.84147 R7 2.54867 -0.00005 -0.00014 -0.00024 -0.00037 2.54830 R8 2.54660 0.00029 -0.00047 0.00100 0.00054 2.54714 R9 2.71622 0.00127 -0.00207 0.00439 0.00232 2.71854 R10 2.49636 0.00021 -0.00015 0.00032 0.00016 2.49652 R11 2.56621 -0.00024 0.00019 -0.00052 -0.00034 2.56587 R12 2.48996 0.00042 -0.00031 0.00069 0.00038 2.49034 R13 2.45969 0.00142 -0.00076 0.00160 0.00085 2.46053 R14 2.60000 0.00032 -0.00047 -0.00013 -0.00060 2.59940 R15 2.19697 0.00001 0.00001 0.00004 0.00005 2.19703 R16 2.04300 0.00003 -0.00007 0.00005 -0.00002 2.04298 R17 2.04294 -0.00011 0.00010 -0.00045 -0.00036 2.04258 R18 2.93060 0.00224 -0.00398 0.01135 0.00737 2.93797 R19 2.06287 -0.00025 -0.00001 -0.00038 -0.00039 2.06248 R20 2.06322 0.00002 0.00043 -0.00087 -0.00044 2.06278 R21 2.95153 0.00304 -0.00368 0.00729 0.00361 2.95514 R22 2.87138 0.00036 -0.00166 0.00367 0.00201 2.87338 R23 2.89649 0.00036 -0.00060 0.00126 0.00066 2.89715 R24 2.83508 0.00313 -0.00244 0.00509 0.00265 2.83773 R25 2.06794 -0.00014 0.00071 -0.00207 -0.00136 2.06657 R26 2.06379 0.00003 0.00011 -0.00016 -0.00005 2.06374 R27 2.06629 0.00005 -0.00000 -0.00005 -0.00005 2.06623 R28 2.06563 -0.00006 -0.00003 0.00012 0.00009 2.06572 R29 2.59155 -0.00074 0.00017 -0.00038 -0.00022 2.59133 R30 2.04242 -0.00003 0.00008 0.00000 0.00009 2.04251 R31 2.77145 0.00024 -0.00075 0.00087 0.00011 2.77156 R32 2.70217 0.00007 -0.00009 0.00027 0.00017 2.70235 R33 2.64952 -0.00001 0.00000 -0.00001 -0.00001 2.64951 R34 2.64851 0.00027 -0.00019 0.00072 0.00053 2.64905 R35 2.61851 0.00003 0.00003 0.00022 0.00025 2.61876 R36 2.05213 -0.00002 0.00007 -0.00001 0.00006 2.05219 R37 2.64983 -0.00006 0.00012 -0.00028 -0.00016 2.64967 R38 2.05101 -0.00002 0.00008 -0.00002 0.00006 2.05106 R39 2.64796 -0.00006 0.00010 -0.00015 -0.00005 2.64790 R40 2.62029 0.00003 0.00003 0.00017 0.00020 2.62049 R41 2.05105 -0.00003 0.00009 -0.00004 0.00004 2.05109 R42 2.05007 -0.00002 0.00020 -0.00031 -0.00010 2.04997 R43 2.63523 -0.00037 -0.00001 -0.00042 -0.00043 2.63480 R44 2.63798 0.00030 -0.00069 0.00188 0.00119 2.63917 R45 2.62286 0.00002 0.00015 0.00000 0.00015 2.62301 R46 2.04665 -0.00002 0.00007 -0.00024 -0.00017 2.04648 R47 2.62394 -0.00009 0.00038 -0.00048 -0.00010 2.62384 R48 2.63018 -0.00010 0.00024 -0.00051 -0.00027 2.62990 R49 2.04969 0.00001 0.00006 0.00008 0.00013 2.04982 R50 2.61944 0.00002 0.00005 0.00025 0.00031 2.61974 R51 2.05041 0.00002 0.00004 0.00013 0.00017 2.05058 A1 1.56083 0.00139 -0.00112 0.00275 0.00164 1.56246 A2 1.86190 0.00055 0.00202 -0.00390 -0.00188 1.86002 A3 1.91693 -0.00054 0.00115 -0.00262 -0.00150 1.91543 A4 2.10187 0.00024 -0.00004 0.00008 -0.00002 2.10184 A5 2.26141 0.00029 -0.00112 0.00117 -0.00001 2.26140 A6 1.78116 0.00057 -0.00107 0.00261 0.00155 1.78271 A7 1.78312 0.00003 -0.00004 0.00003 -0.00001 1.78311 A8 1.96135 0.00168 -0.00163 0.00431 0.00269 1.96404 A9 2.01584 -0.00027 0.00054 -0.00133 -0.00080 2.01503 A10 2.11923 0.00018 -0.00037 0.00097 0.00061 2.11984 A11 2.14811 0.00009 -0.00015 0.00034 0.00018 2.14829 A12 1.92766 0.00021 -0.00059 0.00134 0.00076 1.92842 A13 2.14408 -0.00012 0.00008 -0.00082 -0.00075 2.14333 A14 2.21143 -0.00009 0.00051 -0.00050 -0.00000 2.21143 A15 1.93702 0.00176 -0.00621 0.01179 0.00555 1.94257 A16 1.90931 -0.00035 -0.00085 0.00439 0.00349 1.91280 A17 1.86304 -0.00078 0.00369 -0.00852 -0.00480 1.85825 A18 1.92970 -0.00025 0.00028 0.00091 0.00113 1.93083 A19 1.92179 -0.00057 0.00229 -0.00652 -0.00421 1.91758 A20 1.90151 0.00016 0.00106 -0.00253 -0.00148 1.90003 A21 1.92252 0.00008 0.00083 -0.00253 -0.00171 1.92081 A22 1.92829 0.00180 -0.00065 0.00106 0.00040 1.92870 A23 1.87100 -0.00154 0.00241 -0.00454 -0.00213 1.86888 A24 1.91198 -0.00099 -0.00251 0.00520 0.00269 1.91466 A25 1.89973 0.00115 -0.00130 0.00123 -0.00007 1.89966 A26 1.92983 -0.00049 0.00135 -0.00065 0.00068 1.93051 A27 1.93614 -0.00113 -0.00057 0.00137 0.00071 1.93685 A28 1.90852 0.00345 -0.00839 0.01711 0.00870 1.91721 A29 1.89444 -0.00098 0.00382 -0.00890 -0.00506 1.88938 A30 1.91203 -0.00051 -0.00021 0.00279 0.00248 1.91452 A31 1.91321 0.00088 0.00244 -0.00323 -0.00081 1.91240 A32 1.89905 -0.00172 0.00311 -0.00942 -0.00627 1.89278 A33 1.91689 -0.00042 -0.00013 -0.00093 -0.00107 1.91583 A34 1.93217 0.00033 -0.00056 0.00248 0.00193 1.93409 A35 1.92800 0.00008 0.00019 -0.00073 -0.00054 1.92746 A36 1.89945 0.00005 -0.00004 0.00026 0.00022 1.89967 A37 1.89266 0.00009 0.00036 -0.00142 -0.00106 1.89160 A38 1.89390 -0.00014 0.00020 0.00028 0.00048 1.89438 A39 1.98349 -0.00228 0.00180 -0.00451 -0.00275 1.98074 A40 2.14520 -0.00202 0.00129 -0.00139 -0.00017 2.14503 A41 2.15449 0.00430 -0.00300 0.00598 0.00292 2.15742 A42 1.92750 -0.00030 0.00014 -0.00064 -0.00052 1.92698 A43 2.11129 0.00024 -0.00016 0.00099 0.00083 2.11211 A44 2.24411 0.00005 0.00010 -0.00046 -0.00036 2.24375 A45 1.99149 -0.00049 0.00082 -0.00188 -0.00107 1.99042 A46 2.08278 0.00009 -0.00092 0.00082 -0.00010 2.08268 A47 2.20881 0.00040 0.00010 0.00108 0.00119 2.21000 A48 2.11810 -0.00008 0.00038 -0.00092 -0.00054 2.11756 A49 2.08891 0.00007 -0.00070 0.00081 0.00011 2.08902 A50 2.07618 0.00001 0.00031 0.00011 0.00042 2.07660 A51 2.10789 -0.00000 -0.00021 0.00011 -0.00010 2.10779 A52 2.09589 -0.00007 0.00023 -0.00092 -0.00069 2.09519 A53 2.07918 0.00007 -0.00002 0.00081 0.00079 2.07996 A54 2.09149 -0.00004 0.00001 -0.00055 -0.00053 2.09096 A55 2.10390 0.00010 -0.00013 0.00114 0.00102 2.10492 A56 2.08774 -0.00005 0.00011 -0.00060 -0.00048 2.08725 A57 2.09407 -0.00008 0.00000 -0.00053 -0.00053 2.09354 A58 2.09763 -0.00007 -0.00002 -0.00042 -0.00044 2.09719 A59 2.09148 0.00015 0.00002 0.00095 0.00097 2.09245 A60 2.09247 -0.00005 -0.00001 -0.00045 -0.00046 2.09200 A61 2.08814 -0.00004 0.00012 -0.00057 -0.00045 2.08768 A62 2.10258 0.00009 -0.00010 0.00102 0.00092 2.10350 A63 2.10678 -0.00006 -0.00013 -0.00016 -0.00029 2.10649 A64 2.07907 0.00009 -0.00014 0.00011 -0.00003 2.07904 A65 2.09732 -0.00003 0.00027 0.00004 0.00032 2.09764 A66 2.09898 -0.00038 0.00135 -0.00285 -0.00151 2.09747 A67 2.13585 0.00040 -0.00200 0.00372 0.00170 2.13755 A68 2.04771 -0.00002 0.00070 -0.00126 -0.00057 2.04714 A69 2.09429 0.00004 -0.00043 0.00108 0.00065 2.09495 A70 2.08481 -0.00014 0.00032 -0.00050 -0.00019 2.08462 A71 2.10403 0.00010 0.00012 -0.00063 -0.00051 2.10351 A72 2.07397 0.00007 -0.00009 0.00051 0.00042 2.07439 A73 2.07698 -0.00010 0.00019 -0.00042 -0.00023 2.07675 A74 2.13223 0.00003 -0.00010 -0.00009 -0.00019 2.13204 A75 2.06604 0.00003 0.00012 -0.00006 0.00006 2.06610 A76 2.09515 -0.00002 -0.00007 -0.00009 -0.00016 2.09500 A77 2.12198 -0.00001 -0.00005 0.00016 0.00010 2.12209 A78 2.08161 -0.00005 -0.00015 0.00033 0.00018 2.08179 A79 2.12253 -0.00005 0.00026 -0.00078 -0.00052 2.12201 A80 2.07905 0.00009 -0.00011 0.00045 0.00033 2.07938 A81 2.08425 0.00023 -0.00112 0.00307 0.00194 2.08619 A82 2.05442 -0.00020 0.00130 -0.00316 -0.00188 2.05254 A83 2.14448 -0.00003 -0.00014 0.00002 -0.00012 2.14435 A84 3.13973 -0.00001 -0.00005 0.00023 0.00018 3.13991 A85 3.14457 0.00001 -0.00009 -0.00000 -0.00010 3.14448 D1 -0.00445 0.00017 -0.00437 0.00420 -0.00019 -0.00464 D2 -3.14067 -0.00010 0.00557 -0.01133 -0.00570 3.13682 D3 0.01152 -0.00015 0.00360 -0.00323 0.00037 0.01189 D4 -3.10623 0.00001 0.00094 0.00120 0.00215 -3.10408 D5 1.18663 0.00026 0.00333 -0.00226 0.00107 1.18770 D6 -0.92816 0.00027 0.00636 -0.00779 -0.00143 -0.92960 D7 -3.03214 0.00077 0.00363 -0.00482 -0.00118 -3.03333 D8 0.01053 -0.00021 0.00272 -0.00280 -0.00009 0.01044 D9 3.07688 -0.00029 0.00255 -0.01991 -0.01735 3.05952 D10 -0.01243 0.00019 -0.00241 0.00213 -0.00027 -0.01270 D11 3.12396 0.00017 -0.00323 0.00535 0.00212 3.12608 D12 -3.06983 0.00029 -0.00230 0.02136 0.01906 -3.05077 D13 0.06655 0.00028 -0.00312 0.02458 0.02146 0.08801 D14 -1.58874 0.00032 -0.00334 0.01635 0.01304 -1.57570 D15 2.56050 -0.00029 0.00107 0.00447 0.00553 2.56603 D16 0.50560 0.00014 -0.00178 0.00990 0.00812 0.51371 D17 1.46099 0.00018 -0.00342 -0.00473 -0.00813 1.45285 D18 -0.67296 -0.00043 0.00099 -0.01661 -0.01564 -0.68860 D19 -2.72786 -0.00000 -0.00186 -0.01118 -0.01305 -2.74091 D20 -0.00569 0.00017 -0.00228 0.00269 0.00042 -0.00527 D21 3.13110 0.00002 -0.00010 -0.00199 -0.00208 3.12902 D22 -0.00139 -0.00006 0.00091 -0.00150 -0.00059 -0.00197 D23 -3.13809 0.00009 -0.00130 0.00326 0.00196 -3.13613 D24 0.00816 -0.00007 0.00092 -0.00041 0.00050 0.00866 D25 -3.12797 -0.00005 0.00178 -0.00379 -0.00201 -3.12999 D26 -0.00399 -0.00013 0.00388 -0.00394 -0.00005 -0.00404 D27 3.13219 0.00012 -0.00619 0.01165 0.00549 3.13768 D28 0.01334 0.00001 -0.00103 0.00137 0.00035 0.01368 D29 3.14097 0.00004 -0.00139 0.00251 0.00112 -3.14109 D30 0.91517 -0.00137 0.01499 -0.05013 -0.03516 0.88002 D31 3.03969 0.00028 0.01307 -0.04706 -0.03401 3.00568 D32 -1.13149 -0.00022 0.01236 -0.04392 -0.03157 -1.16306 D33 3.03722 -0.00079 0.00982 -0.03598 -0.02615 3.01107 D34 -1.12145 0.00086 0.00791 -0.03291 -0.02500 -1.14645 D35 0.99056 0.00036 0.00720 -0.02977 -0.02256 0.96800 D36 -1.14382 -0.00113 0.01279 -0.04279 -0.03000 -1.17382 D37 0.98070 0.00052 0.01087 -0.03972 -0.02885 0.95185 D38 3.09270 0.00002 0.01016 -0.03658 -0.02641 3.06629 D39 -1.06197 0.00115 0.02604 0.02764 0.05366 -1.00831 D40 1.04876 0.00205 0.01974 0.04323 0.06300 1.11176 D41 3.11816 0.00139 0.02097 0.03650 0.05746 -3.10757 D42 3.10017 0.00054 0.02708 0.02671 0.05377 -3.12925 D43 -1.07228 0.00145 0.02078 0.04230 0.06311 -1.00918 D44 0.99712 0.00078 0.02201 0.03557 0.05756 1.05468 D45 1.00648 0.00007 0.02945 0.02228 0.05171 1.05818 D46 3.11721 0.00097 0.02315 0.03787 0.06104 -3.10493 D47 -1.09657 0.00031 0.02438 0.03114 0.05550 -1.04108 D48 -0.03375 0.00002 -0.00582 -0.00203 -0.00784 -0.04159 D49 -3.13557 -0.00004 -0.00752 0.01004 0.00253 -3.13303 D50 2.04540 -0.00013 -0.00418 -0.00692 -0.01110 2.03430 D51 -1.05642 -0.00019 -0.00588 0.00514 -0.00073 -1.05714 D52 -2.13676 -0.00093 -0.00727 -0.00014 -0.00741 -2.14417 D53 1.04461 -0.00099 -0.00896 0.01193 0.00296 1.04758 D54 0.98725 0.00147 -0.00691 0.01436 0.00745 0.99470 D55 3.08523 0.00147 -0.00740 0.01567 0.00826 3.09349 D56 -1.09967 0.00157 -0.00739 0.01716 0.00977 -1.08991 D57 -1.12141 -0.00178 0.00415 -0.00971 -0.00555 -1.12696 D58 0.97657 -0.00177 0.00366 -0.00841 -0.00474 0.97183 D59 3.07485 -0.00168 0.00367 -0.00691 -0.00323 3.07163 D60 3.07913 0.00010 -0.00098 0.00208 0.00110 3.08023 D61 -1.10607 0.00011 -0.00147 0.00338 0.00191 -1.10416 D62 0.99221 0.00021 -0.00146 0.00488 0.00342 0.99563 D63 2.36149 -0.00012 0.00728 -0.01907 -0.01181 2.34968 D64 -0.77420 -0.00039 0.01826 -0.03608 -0.01786 -0.79206 D65 -1.79638 0.00035 0.00096 -0.00474 -0.00374 -1.80012 D66 1.35112 0.00008 0.01194 -0.02175 -0.00979 1.34133 D67 0.29496 0.00007 0.00565 -0.01270 -0.00703 0.28793 D68 -2.84073 -0.00020 0.01663 -0.02971 -0.01308 -2.85381 D69 -0.01641 0.00013 -0.00230 0.00185 -0.00046 -0.01687 D70 3.14033 0.00011 -0.00189 0.00061 -0.00128 3.13905 D71 3.09903 -0.00004 0.00061 -0.00299 -0.00239 3.09664 D72 -0.02742 -0.00006 0.00101 -0.00422 -0.00321 -0.03063 D73 2.85511 -0.00004 0.00089 -0.00284 -0.00195 2.85317 D74 -0.28581 -0.00005 0.00139 -0.00333 -0.00194 -0.28774 D75 -0.30234 -0.00002 0.00048 -0.00157 -0.00109 -0.30343 D76 2.83992 -0.00003 0.00098 -0.00206 -0.00108 2.83884 D77 3.12789 0.00002 -0.00003 0.00094 0.00091 3.12880 D78 -0.03718 0.00001 -0.00001 0.00074 0.00073 -0.03645 D79 -0.01437 0.00002 -0.00053 0.00143 0.00090 -0.01347 D80 3.10375 0.00002 -0.00050 0.00123 0.00072 3.10447 D81 -3.13120 -0.00002 0.00003 -0.00099 -0.00096 -3.13216 D82 0.00442 -0.00004 0.00038 -0.00180 -0.00141 0.00301 D83 0.01105 -0.00003 0.00052 -0.00147 -0.00095 0.01010 D84 -3.13652 -0.00005 0.00087 -0.00227 -0.00140 -3.13792 D85 0.00721 -0.00001 0.00019 -0.00045 -0.00026 0.00695 D86 3.13761 -0.00001 0.00008 -0.00021 -0.00013 3.13749 D87 -3.11113 0.00000 0.00017 -0.00023 -0.00006 -3.11119 D88 0.01928 0.00000 0.00006 0.00001 0.00007 0.01934 D89 3.14116 0.00001 -0.00015 0.00035 0.00020 3.14136 D90 0.00342 -0.00001 0.00015 -0.00051 -0.00035 0.00307 D91 0.01065 0.00000 -0.00004 0.00010 0.00006 0.01071 D92 -3.12709 -0.00001 0.00026 -0.00076 -0.00049 -3.12758 D93 3.13876 -0.00001 0.00014 -0.00039 -0.00025 3.13851 D94 -0.00085 -0.00000 0.00003 -0.00018 -0.00015 -0.00100 D95 -0.00669 0.00000 -0.00016 0.00047 0.00031 -0.00639 D96 3.13688 0.00001 -0.00027 0.00068 0.00041 3.13728 D97 -0.00063 0.00001 -0.00017 0.00053 0.00035 -0.00027 D98 -3.13619 0.00004 -0.00053 0.00134 0.00081 -3.13538 D99 3.13897 0.00000 -0.00007 0.00032 0.00025 3.13922 D100 0.00341 0.00003 -0.00042 0.00113 0.00071 0.00412 D101 -3.10802 0.00013 -0.00236 0.01469 0.01231 -3.09570 D102 0.02247 -0.00001 -0.00150 0.00969 0.00817 0.03064 D103 -0.00424 0.00020 -0.00082 0.00333 0.00251 -0.00172 D104 3.12625 0.00006 0.00004 -0.00167 -0.00162 3.12462 D105 -0.02614 -0.00029 -0.00043 -0.00629 -0.00672 -0.03286 D106 3.10664 -0.00015 0.00284 -0.01633 -0.01351 3.09313 D107 -3.12906 -0.00034 -0.00210 0.00548 0.00339 -3.12567 D108 0.00372 -0.00020 0.00117 -0.00456 -0.00339 0.00032 D109 -3.14101 -0.00007 0.00016 -0.00096 -0.00081 3.14137 D110 0.00223 -0.00007 0.00000 -0.00002 -0.00002 0.00221 D111 0.01182 0.00007 -0.00072 0.00409 0.00338 0.01519 D112 -3.12813 0.00008 -0.00087 0.00504 0.00416 -3.12397 D113 -3.13937 -0.00008 0.00036 -0.00132 -0.00097 -3.14033 D114 -0.00102 0.00001 0.00022 -0.00054 -0.00032 -0.00134 D115 0.00058 -0.00008 0.00051 -0.00227 -0.00175 -0.00117 D116 3.13893 0.00001 0.00037 -0.00148 -0.00111 3.13782 D117 -0.00119 0.00009 -0.00019 0.00112 0.00093 -0.00026 D118 3.13949 0.00014 0.00018 0.00018 0.00036 3.13984 D119 -3.13949 -0.00000 -0.00004 0.00032 0.00028 -3.13921 D120 0.00119 0.00004 0.00033 -0.00062 -0.00030 0.00089 D121 3.13191 0.00019 0.00252 -0.00750 -0.00497 3.12695 D122 -0.00101 0.00005 -0.00067 0.00235 0.00168 0.00067 D123 -0.00878 0.00015 0.00217 -0.00658 -0.00441 -0.01319 D124 3.14148 0.00001 -0.00103 0.00327 0.00224 -3.13946 Item Value Threshold Converged? Maximum Force 0.004304 0.000002 NO RMS Force 0.000718 0.000001 NO Maximum Displacement 0.284539 0.000006 NO RMS Displacement 0.074690 0.000004 NO Predicted change in Energy=-4.206399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001818 7.942437 6.660852 2 9 0 -2.051366 10.793711 2.837874 3 9 0 2.396767 9.544468 -0.013146 4 8 0 1.053669 8.381867 4.430231 5 7 0 1.109350 11.092563 5.116814 6 7 0 2.082686 10.771995 5.993350 7 7 0 2.803219 12.358157 4.545705 8 7 0 -0.520002 7.366863 6.470031 9 7 0 3.807354 4.372503 11.980564 10 6 0 3.071857 11.559544 5.610444 11 6 0 1.559552 12.029800 4.259075 12 6 0 -0.138243 10.376291 5.119387 13 6 0 -0.087426 9.150026 4.165028 14 6 0 -1.380804 8.289302 4.343271 15 6 0 -1.352986 7.060704 3.426654 16 6 0 -1.508199 7.850640 5.773770 17 6 0 -2.211459 7.278322 8.032284 18 6 0 -0.889138 7.043722 7.755114 19 6 0 3.013639 4.831004 11.265393 20 6 0 0.111211 6.485818 8.671136 21 6 0 -0.103469 6.459007 10.056404 22 6 0 0.843158 5.915371 10.910086 23 6 0 2.034509 5.392481 10.387324 24 6 0 2.264282 5.425153 9.005469 25 6 0 1.309005 5.967738 8.159306 26 6 0 0.031678 9.646910 2.732920 27 6 0 1.165600 9.347026 1.979063 28 6 0 1.295862 9.847652 0.691020 29 6 0 0.325952 10.653413 0.109734 30 6 0 -0.810226 10.961183 0.852140 31 6 0 -0.937107 10.457745 2.137560 32 1 0 4.022787 11.561640 6.124738 33 1 0 0.954087 12.429557 3.457871 34 1 0 0.923605 7.985907 5.311071 35 1 0 -2.244124 8.912679 4.094264 36 1 0 -2.754600 7.076728 8.944749 37 1 0 -1.009787 6.886875 10.474559 38 1 0 0.675892 5.899434 11.982378 39 1 0 3.189794 5.022790 8.605963 40 1 0 1.478953 5.990470 7.088145 41 1 0 1.946164 8.734132 2.412491 42 1 0 0.464815 11.028822 -0.898433 43 1 0 -1.599689 11.587459 0.449635 44 1 0 -0.948142 11.050782 4.835989 45 1 0 -0.300666 10.041327 6.145522 46 1 0 -0.458440 6.468225 3.630141 47 1 0 -2.235142 6.435250 3.588338 48 1 0 -1.331971 7.367520 2.377677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862950 0.000000 3 F 8.732324 5.429071 0.000000 4 O 4.649274 4.241914 4.785306 0.000000 5 N 5.404541 3.908070 5.510946 2.796851 0.000000 6 N 5.856974 5.200759 6.138686 3.035611 1.348504 7 N 7.594135 5.378770 5.372631 4.345704 2.190224 8 N 2.554821 5.223115 7.435125 2.769018 4.285654 9 N 9.349256 12.615280 13.137277 8.981387 9.977449 10 C 7.146772 5.875462 6.011742 3.945075 2.076818 11 C 6.578843 4.072648 5.012951 3.686818 1.347891 12 C 4.061998 3.006590 5.784557 2.423493 1.438590 13 C 4.022573 2.884458 4.876877 1.400892 2.472169 14 C 2.849418 2.997989 5.901174 2.437783 3.828513 15 C 3.735791 3.843141 5.662328 2.923119 5.017532 16 C 1.739609 4.192396 7.183746 2.941168 4.218202 17 C 1.716548 6.274191 9.544637 4.985344 5.837480 18 C 2.543328 6.292252 8.797543 4.076761 5.229503 19 C 8.189538 11.499184 12.239391 7.947927 8.979892 20 C 3.981700 7.567141 9.486615 4.740095 5.903523 21 C 4.704335 8.642403 10.824374 6.057242 6.880431 22 C 6.078555 9.865955 11.614690 6.936601 7.774071 23 C 6.764130 10.142083 11.204463 6.736871 7.818256 24 C 6.290132 9.245834 9.915731 5.580371 6.969580 25 C 4.972725 7.930936 8.986945 4.449631 5.963258 26 C 5.247474 2.380177 3.625606 2.350673 2.989020 27 C 6.423348 3.630334 2.350245 2.636719 3.591037 28 C 7.598605 4.087535 1.341552 4.023541 4.601330 29 C 7.832024 3.621335 2.352262 4.935199 5.086985 30 C 6.903409 2.347683 3.611178 4.788498 4.678620 31 C 5.572252 1.358266 4.071157 3.678152 3.669733 32 H 7.920298 6.948994 6.662322 4.668830 3.118341 33 H 6.785464 3.477519 4.738462 4.164036 2.136293 34 H 4.151234 4.780263 5.739913 0.974464 3.118261 35 H 2.846550 2.270231 6.229594 3.357093 4.128353 36 H 2.454945 7.183622 10.624039 6.048733 6.760927 37 H 4.430209 8.641019 11.342811 6.559478 7.133301 38 H 6.783660 10.724450 12.654654 7.958650 8.619306 39 H 7.116450 9.697636 9.765424 5.769157 7.303736 40 H 4.906125 7.321139 7.993848 3.600576 5.482163 41 H 6.569465 4.516975 2.596806 2.234258 3.684538 42 H 8.870520 4.510702 2.592196 5.978945 6.050016 43 H 7.336987 2.556900 4.512166 5.758583 5.419076 44 H 4.148436 2.296879 6.080420 3.360802 2.076989 45 H 3.459354 3.817272 6.741825 2.744131 2.037519 46 H 4.222237 4.677064 5.557788 2.566835 5.104182 47 H 3.507099 4.426414 6.640218 3.913358 5.934006 48 H 4.632981 3.531018 4.935445 3.306532 5.228658 6 7 8 9 10 6 N 0.000000 7 N 2.265116 0.000000 8 N 4.312324 6.297606 0.000000 9 N 8.931669 10.957011 7.619591 0.000000 10 C 1.321101 1.357799 5.587389 9.631871 0.000000 11 C 2.205324 1.317832 5.563799 11.104422 2.081923 12 C 2.419281 3.592923 3.320638 9.934231 3.456293 13 C 3.268476 4.335071 2.946156 9.953725 4.228010 14 C 4.569715 5.839744 2.472849 10.029284 5.668015 15 C 5.671460 6.825637 3.170132 10.345284 6.677405 16 C 4.634327 6.357214 1.302057 8.881263 5.895723 17 C 5.899380 7.944051 2.304235 7.762655 7.218559 18 C 5.082870 7.223366 1.375543 6.859072 6.378223 19 C 7.997280 10.092399 6.474001 1.162616 8.789487 20 C 5.424810 7.664884 2.453474 5.392577 6.623893 21 C 6.315817 8.580012 3.722871 4.832227 7.474271 22 C 7.021219 9.265888 4.866120 3.508962 8.056674 23 C 6.946114 9.123380 5.076307 2.592633 7.869392 24 C 6.139590 8.261144 4.236852 3.512881 7.057558 25 C 5.326428 7.491878 2.855953 4.836169 6.393171 26 C 4.012836 4.280010 4.412365 11.295752 4.602281 27 C 4.357302 4.282097 5.189518 11.478448 4.660041 28 C 5.439504 4.840800 6.545888 12.796040 5.503222 29 C 6.141426 5.359183 7.209052 13.873954 6.214409 30 C 5.902269 5.352657 6.675633 13.732246 6.170094 31 C 4.907649 4.837433 5.338337 12.506991 5.417257 32 H 2.098759 2.148285 6.192925 9.274740 1.081097 33 H 3.232630 2.146571 6.072637 12.070358 3.142521 34 H 3.093745 4.820301 1.952026 8.115099 4.180369 35 H 5.077881 6.127869 3.317592 10.928280 6.128976 36 H 6.764991 8.839368 3.346914 7.719342 8.072226 37 H 6.688706 8.923298 4.062822 5.638702 7.883734 38 H 7.847890 10.076940 5.828334 3.483902 8.853193 39 H 6.411302 8.393018 4.880519 3.491731 7.191397 40 H 4.942272 6.983202 2.504464 5.654648 5.977920 41 H 4.122387 4.291701 4.941156 10.678757 4.413280 42 H 7.083795 6.072389 8.286983 14.877759 7.031630 43 H 6.705047 6.062785 7.431308 14.637419 6.961183 44 H 3.256244 3.983240 4.052735 10.874700 4.125410 45 H 2.497479 4.190610 2.702994 9.113677 3.737004 46 H 5.528519 6.794702 2.979315 9.608258 6.504316 47 H 6.575338 7.834695 3.480483 10.544958 7.649283 48 H 6.026892 6.834222 4.172129 11.295939 6.886039 11 12 13 14 15 11 C 0.000000 12 C 2.521257 0.000000 13 C 3.318807 1.554706 0.000000 14 C 4.758583 2.549870 1.563792 0.000000 15 C 5.819598 3.915873 2.551883 1.533105 0.000000 16 C 5.400998 2.946848 2.508995 1.501659 2.481339 17 C 7.143820 4.730814 4.792751 3.914189 4.690006 18 C 6.563486 4.314732 4.238866 3.665225 4.353276 19 C 10.150149 8.857650 8.870499 8.898692 9.245799 20 C 7.231854 5.273796 5.238557 4.920272 5.475304 21 C 8.210262 6.302417 6.476894 6.133632 6.773250 22 C 9.062859 7.375307 7.538222 7.328343 7.882677 23 C 9.046271 7.570361 7.572234 7.522400 7.918902 24 C 8.163716 6.737027 6.544852 6.574655 6.847104 25 C 7.212709 5.547159 5.294453 5.214101 5.538842 26 C 3.215853 2.501219 1.520530 2.536028 3.014469 27 C 3.542729 3.552609 2.527316 3.632139 3.696764 28 C 4.190742 4.684714 3.803800 4.788730 4.718811 29 C 4.542383 5.038740 4.344705 5.140513 5.169947 30 C 4.285440 4.359250 3.844211 4.433115 4.704939 31 C 3.633936 3.088060 2.557873 3.124769 3.657131 32 H 3.125283 4.441841 5.152688 6.563582 7.512457 33 H 1.080889 2.858272 3.512854 4.835014 5.843641 34 H 4.226606 2.622632 1.921138 2.517734 3.096756 35 H 4.920524 2.761843 2.170873 1.093584 2.160935 36 H 8.068480 5.689098 5.853044 4.952903 5.693343 37 H 8.466606 6.450851 6.766298 6.300567 7.058396 38 H 9.900083 8.234422 8.500586 8.264225 8.869346 39 H 8.405434 7.203611 6.891746 7.052021 7.184371 40 H 6.669606 5.072155 4.580497 4.582266 4.750978 41 H 3.797469 3.790610 2.716586 3.872273 3.835789 42 H 5.366591 6.083062 5.428948 6.195704 6.144651 43 H 4.968733 5.040768 4.693843 5.107461 5.423561 44 H 2.753150 1.091416 2.191778 2.838264 4.250981 45 H 3.312570 1.091575 2.182258 2.735763 4.169381 46 H 5.949703 4.194445 2.759677 2.162321 1.092086 47 H 6.793274 4.719417 3.509311 2.176539 1.093404 48 H 5.799777 4.242012 2.814399 2.171550 1.093129 16 17 18 19 20 16 C 0.000000 17 C 2.433722 0.000000 18 C 2.227123 1.371275 0.000000 19 C 7.728075 6.613926 5.696477 0.000000 20 C 3.588866 2.535941 1.466646 4.229972 0.000000 21 C 4.717082 3.035122 2.501020 3.718657 1.402060 22 C 5.971255 4.412491 3.771985 2.452159 2.423645 23 C 6.314919 5.208729 4.266478 1.430020 2.799957 24 C 5.527972 4.941011 3.758618 2.453937 2.423325 25 C 4.144001 3.758648 2.480513 3.720983 1.401816 26 C 3.852866 6.222951 5.731223 10.241490 6.727647 27 C 4.877313 7.233640 6.549040 10.490264 7.354053 28 C 6.138825 8.532110 7.908076 11.829407 8.739999 29 C 6.580346 8.977554 8.541554 12.867511 9.524314 30 C 5.863881 8.190323 7.937492 12.674261 9.056194 31 C 4.510563 6.817659 6.573795 11.427421 7.717694 32 H 6.669820 7.800729 6.869986 8.529137 6.895545 33 H 5.691461 7.581632 7.132390 11.087703 7.950887 34 H 2.479125 4.211211 3.185451 7.055183 3.768327 35 H 2.119022 4.263823 4.327911 9.784132 5.690784 36 H 3.493932 1.080850 2.212752 6.610692 2.938863 37 H 4.824383 2.749901 2.726634 4.586937 2.160976 38 H 6.864712 5.083441 4.650642 2.668459 3.409843 39 H 6.171644 5.881332 4.630960 2.672148 3.409160 40 H 3.756446 4.021082 2.676199 4.598807 2.149872 41 H 4.900140 7.140537 6.280130 9.733847 6.898739 42 H 7.649309 10.049199 9.622790 13.887697 10.599084 43 H 6.505276 8.742968 8.632524 13.561457 9.825834 44 H 3.381421 5.103305 4.957953 9.783588 6.055533 45 H 2.528922 3.852946 3.452929 8.021544 4.380641 46 H 2.758299 4.807099 4.187136 8.545929 5.073110 47 H 2.703310 4.523271 4.420858 9.437186 5.598461 48 H 3.434809 5.723289 5.405348 10.213214 6.516733 21 22 23 24 25 21 C 0.000000 22 C 1.385791 0.000000 23 C 2.412039 1.402145 0.000000 24 C 2.789186 2.426412 1.401209 0.000000 25 C 2.415659 2.790438 2.412745 1.386702 0.000000 26 C 7.988392 9.024906 8.983395 7.883693 6.679336 27 C 8.671484 9.573056 9.332325 8.121488 7.045251 28 C 10.057408 10.958881 10.696376 9.467122 8.416008 29 C 10.803411 11.805259 11.671565 10.498853 9.365765 30 C 10.270715 11.373486 11.402750 10.323614 9.100567 31 C 8.910273 10.037915 10.126501 9.096376 7.840065 32 H 7.649892 8.055430 7.757668 7.003387 6.541851 33 H 8.961391 9.898607 9.935042 9.030732 7.999034 34 H 5.089645 5.970139 5.807608 4.690784 3.511977 35 H 6.793381 8.060434 8.384575 7.523862 6.149957 36 H 2.940383 4.260888 5.277620 5.283992 4.284819 37 H 1.085974 2.137034 3.392427 3.874840 3.403235 38 H 2.151720 1.085377 2.155699 3.407333 3.875742 39 H 3.874542 3.407694 2.155133 1.085391 2.151696 40 H 3.396196 3.875192 3.398650 2.147663 1.084798 41 H 8.234475 9.020596 8.647103 7.383623 6.409741 42 H 11.883376 12.873681 12.712222 11.520697 10.410085 43 H 10.992257 12.147474 12.261436 11.229719 9.974006 44 H 7.003614 8.153273 8.469350 7.704021 6.478926 45 H 5.307250 6.405694 6.712503 6.005607 4.820840 46 H 6.436066 7.416024 7.282276 6.115175 4.887503 47 H 6.810321 7.959535 8.095894 7.114100 5.802869 48 H 7.829270 8.924233 8.910018 7.786748 6.508562 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.409941 1.388037 0.000000 29 C 2.825022 2.430235 1.388478 0.000000 30 C 2.444065 2.789148 2.387785 1.391686 0.000000 31 C 1.396586 2.383315 2.729622 2.397014 1.386309 32 H 5.576698 5.500423 6.316577 7.118408 7.177663 33 H 3.019854 3.425435 3.799803 3.841779 3.472572 34 H 3.193951 3.607421 4.994951 5.875941 5.633872 35 H 2.751659 4.035957 4.998774 5.050932 4.094362 36 H 7.277087 8.309212 9.602516 10.016984 9.184765 37 H 8.284649 9.108134 10.478542 11.108582 10.451352 38 H 10.000553 10.592073 11.977794 12.793844 12.317145 39 H 8.114728 8.167753 9.461110 10.587323 10.553978 40 H 5.867890 6.121060 7.472254 8.471757 8.296752 41 H 2.145016 1.082950 2.150879 3.407553 3.871969 42 H 3.909478 3.405807 2.147595 1.084720 2.166751 43 H 3.411816 3.873695 3.386652 2.167041 1.085119 44 H 2.711789 3.941156 4.864549 4.911079 3.987242 45 H 3.451358 4.471172 5.686651 6.099019 5.396822 46 H 3.339051 3.694734 4.810045 5.524883 5.294121 47 H 4.023055 4.757441 5.701485 6.037614 5.477338 48 H 2.679805 3.211728 3.987652 4.323119 3.938768 31 32 33 34 35 31 C 0.000000 32 H 6.458848 0.000000 33 H 3.034449 4.157207 0.000000 34 H 4.432089 4.801338 4.814696 0.000000 35 H 2.814998 7.100281 4.796038 3.517674 0.000000 36 H 7.814883 8.602318 8.515455 5.249706 5.211383 37 H 9.069838 8.130263 9.154891 5.622053 6.807028 38 H 10.968155 8.807623 10.741839 6.994359 8.934679 39 H 9.402675 7.043218 9.293085 4.977147 8.063134 40 H 7.092403 6.199773 7.410547 2.729134 5.600351 41 H 3.370412 5.107635 3.966510 3.163421 4.518711 42 H 3.392457 7.891007 4.602047 6.930207 6.061636 43 H 2.136436 7.988723 4.034897 6.555285 4.566516 44 H 2.762849 5.160618 2.723730 3.622513 2.607913 45 H 4.079489 4.583015 3.808085 2.533752 3.042785 46 H 4.286397 7.228228 6.128816 2.653099 3.062586 47 H 4.468794 8.477904 6.791164 3.917911 2.528575 48 H 3.124590 7.765599 5.658365 3.751643 2.483185 36 37 38 39 40 36 H 0.000000 37 H 2.328247 0.000000 38 H 4.730907 2.467807 0.000000 39 H 6.298354 4.960136 4.299812 0.000000 40 H 4.748674 4.297112 4.960516 2.483376 0.000000 41 H 8.216724 8.783333 10.061403 7.326648 5.441296 42 H 11.084761 12.193241 13.866163 11.568556 9.497310 43 H 9.687491 11.087948 13.058946 11.513459 9.212716 44 H 5.994857 7.009664 8.957943 8.226294 6.047293 45 H 4.758814 5.403145 7.223422 6.589598 4.523829 46 H 5.821314 6.879339 8.448083 6.337010 3.992434 47 H 5.419637 7.008958 8.900625 7.523399 5.122594 48 H 6.725688 8.117532 9.921546 8.045848 5.655622 41 42 43 44 45 41 H 0.000000 42 H 4.292112 0.000000 43 H 4.956547 2.528149 0.000000 44 H 4.429132 5.905974 4.466838 0.000000 45 H 4.548904 7.153909 6.043271 1.775698 0.000000 46 H 3.521239 6.493029 6.133892 4.763791 4.372540 47 H 4.914345 6.965758 6.066343 4.951377 4.825472 48 H 3.551761 5.231296 4.647247 4.444889 4.733867 46 47 48 46 H 0.000000 47 H 1.777500 0.000000 48 H 1.772133 1.774978 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2346899 0.0739995 0.0659781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.1770421207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.1228048737 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.003968 0.006735 -0.003160 Rot= 1.000000 0.000019 -0.000032 -0.000103 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24249429 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023008 -0.000288596 -0.000087620 2 9 0.000034627 -0.000514678 -0.000055891 3 9 -0.000112829 0.000027206 0.000087003 4 8 -0.000186212 -0.000464626 0.000104977 5 7 -0.000365860 0.000212901 0.000018977 6 7 -0.000014302 -0.000054542 0.000192951 7 7 -0.000066883 0.000023745 -0.000051351 8 7 0.000375749 -0.000275844 -0.000737778 9 7 -0.000036058 0.000009812 -0.000018634 10 6 -0.000095133 -0.000090045 -0.000020064 11 6 0.000140465 -0.000322624 -0.000408955 12 6 0.000281279 -0.000029845 0.000249795 13 6 -0.000133909 0.000060086 -0.000051796 14 6 0.000186454 0.000066639 0.000031948 15 6 0.000127544 0.000124612 0.000001126 16 6 -0.000255575 0.000238358 0.000212670 17 6 -0.000046247 0.000276124 0.000118541 18 6 0.000058937 -0.000054104 -0.000128508 19 6 0.000083561 -0.000019906 0.000043275 20 6 0.000119325 -0.000092986 0.000113213 21 6 0.000055523 -0.000025833 0.000015143 22 6 -0.000034076 0.000014433 -0.000030230 23 6 -0.000027905 -0.000003411 0.000020402 24 6 -0.000067334 0.000037285 -0.000062247 25 6 0.000049190 -0.000045880 0.000100058 26 6 -0.000057329 0.000251703 0.000354226 27 6 0.000101364 -0.000038056 -0.000206690 28 6 -0.000006167 -0.000029500 -0.000080598 29 6 0.000066720 -0.000088656 -0.000040106 30 6 0.000008447 -0.000033393 0.000068031 31 6 0.000005068 0.000219908 0.000069809 32 1 0.000006988 0.000001809 0.000019413 33 1 -0.000108640 0.000137906 0.000018348 34 1 -0.000006019 0.000309602 0.000304977 35 1 -0.000232484 0.000210174 -0.000242470 36 1 0.000014073 0.000045676 -0.000031893 37 1 0.000028256 -0.000012989 -0.000018719 38 1 0.000000203 0.000004413 -0.000050204 39 1 -0.000040535 0.000020000 0.000013525 40 1 -0.000007750 -0.000008166 0.000072341 41 1 0.000016028 -0.000023081 0.000027914 42 1 -0.000002355 -0.000008996 0.000035596 43 1 0.000029310 -0.000034411 0.000032859 44 1 0.000183935 0.000036658 0.000058898 45 1 0.000000486 0.000087560 0.000016174 46 1 -0.000067516 -0.000008316 -0.000028818 47 1 -0.000013890 0.000090377 -0.000011373 48 1 0.000034481 0.000061499 -0.000038246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737778 RMS 0.000152143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066962 RMS 0.000180130 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 DE= -2.95D-04 DEPred=-4.21D-04 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.2613D-01 6.1317D-01 Trust test= 7.01D-01 RLast= 2.04D-01 DXMaxT set to 1.26D-01 ITU= 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00243 0.00312 0.00531 0.00678 0.01058 Eigenvalues --- 0.01109 0.01169 0.01293 0.01341 0.01502 Eigenvalues --- 0.01690 0.01690 0.01739 0.01792 0.01971 Eigenvalues --- 0.02067 0.02069 0.02117 0.02131 0.02139 Eigenvalues --- 0.02164 0.02174 0.02174 0.02188 0.02202 Eigenvalues --- 0.02205 0.02210 0.02227 0.02234 0.02241 Eigenvalues --- 0.02255 0.02260 0.02296 0.02374 0.02456 Eigenvalues --- 0.02464 0.02528 0.02543 0.04406 0.04599 Eigenvalues --- 0.05116 0.05462 0.05506 0.05565 0.05656 Eigenvalues --- 0.05875 0.06866 0.07634 0.09424 0.12744 Eigenvalues --- 0.15902 0.15995 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16013 0.16378 0.16385 Eigenvalues --- 0.17361 0.18877 0.20002 0.21999 0.22377 Eigenvalues --- 0.22956 0.23123 0.23262 0.23539 0.23763 Eigenvalues --- 0.23840 0.24101 0.24657 0.24692 0.24907 Eigenvalues --- 0.24993 0.25000 0.25000 0.25022 0.25284 Eigenvalues --- 0.25743 0.26399 0.27396 0.29045 0.30462 Eigenvalues --- 0.30703 0.30983 0.33291 0.34422 0.34436 Eigenvalues --- 0.34500 0.34575 0.34583 0.34708 0.35335 Eigenvalues --- 0.35413 0.35418 0.35449 0.35491 0.35497 Eigenvalues --- 0.35663 0.35825 0.35832 0.35900 0.35959 Eigenvalues --- 0.39482 0.40963 0.41430 0.41805 0.42349 Eigenvalues --- 0.43023 0.43307 0.45353 0.45374 0.45906 Eigenvalues --- 0.46618 0.46769 0.46911 0.47050 0.47472 Eigenvalues --- 0.47693 0.48016 0.48084 0.49832 0.51842 Eigenvalues --- 0.53471 0.53852 0.54501 0.57270 0.58373 Eigenvalues --- 0.61778 0.63949 1.26195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.33528254D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98817 -0.14775 0.15958 Iteration 1 RMS(Cart)= 0.03510471 RMS(Int)= 0.00037664 Iteration 2 RMS(Cart)= 0.00064352 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28738 -0.00015 -0.00013 -0.00041 -0.00054 3.28684 R2 3.24381 0.00003 0.00009 -0.00010 -0.00001 3.24380 R3 2.56675 -0.00018 -0.00002 -0.00002 -0.00004 2.56671 R4 2.53517 -0.00014 -0.00011 0.00001 -0.00010 2.53507 R5 2.64730 0.00001 -0.00029 0.00040 0.00011 2.64741 R6 1.84147 0.00015 0.00015 0.00005 0.00021 1.84168 R7 2.54830 0.00001 0.00007 -0.00021 -0.00013 2.54817 R8 2.54714 0.00003 0.00022 0.00001 0.00023 2.54738 R9 2.71854 -0.00048 0.00098 -0.00139 -0.00041 2.71813 R10 2.49652 -0.00003 0.00007 -0.00010 -0.00003 2.49649 R11 2.56587 0.00013 -0.00009 0.00018 0.00009 2.56596 R12 2.49034 -0.00008 0.00015 -0.00018 -0.00003 2.49031 R13 2.46053 0.00006 0.00036 -0.00013 0.00023 2.46076 R14 2.59940 0.00013 0.00023 -0.00041 -0.00018 2.59923 R15 2.19703 -0.00004 -0.00001 0.00000 -0.00000 2.19702 R16 2.04298 0.00002 0.00003 -0.00002 0.00001 2.04299 R17 2.04258 0.00010 -0.00004 0.00014 0.00010 2.04268 R18 2.93797 0.00006 0.00184 0.00024 0.00208 2.94005 R19 2.06248 -0.00013 0.00001 -0.00047 -0.00046 2.06202 R20 2.06278 -0.00001 -0.00020 0.00027 0.00007 2.06284 R21 2.95514 -0.00052 0.00174 -0.00277 -0.00103 2.95410 R22 2.87338 -0.00036 0.00078 -0.00090 -0.00012 2.87327 R23 2.89715 -0.00017 0.00028 -0.00051 -0.00022 2.89693 R24 2.83773 -0.00040 0.00115 -0.00170 -0.00055 2.83717 R25 2.06657 0.00036 -0.00033 0.00085 0.00052 2.06710 R26 2.06374 -0.00006 -0.00005 -0.00001 -0.00006 2.06369 R27 2.06623 -0.00004 0.00000 -0.00013 -0.00012 2.06611 R28 2.06572 0.00005 0.00001 0.00005 0.00007 2.06578 R29 2.59133 0.00022 -0.00008 0.00046 0.00038 2.59171 R30 2.04251 -0.00004 -0.00004 -0.00000 -0.00004 2.04247 R31 2.77156 0.00026 0.00036 0.00010 0.00046 2.77202 R32 2.70235 0.00005 0.00004 0.00012 0.00016 2.70251 R33 2.64951 -0.00003 -0.00000 -0.00006 -0.00006 2.64945 R34 2.64905 -0.00005 0.00009 -0.00003 0.00006 2.64911 R35 2.61876 -0.00007 -0.00002 0.00001 -0.00000 2.61876 R36 2.05219 -0.00004 -0.00003 -0.00002 -0.00005 2.05214 R37 2.64967 -0.00004 -0.00006 -0.00006 -0.00011 2.64956 R38 2.05106 -0.00005 -0.00004 -0.00004 -0.00008 2.05098 R39 2.64790 -0.00002 -0.00005 0.00003 -0.00002 2.64788 R40 2.62049 -0.00009 -0.00002 -0.00005 -0.00006 2.62042 R41 2.05109 -0.00005 -0.00004 -0.00004 -0.00008 2.05101 R42 2.04997 -0.00007 -0.00010 -0.00004 -0.00014 2.04983 R43 2.63480 0.00013 0.00001 0.00008 0.00009 2.63489 R44 2.63917 -0.00034 0.00032 -0.00066 -0.00034 2.63882 R45 2.62301 -0.00006 -0.00008 0.00008 0.00000 2.62301 R46 2.04648 0.00004 -0.00003 0.00002 -0.00001 2.04647 R47 2.62384 -0.00007 -0.00019 0.00010 -0.00009 2.62376 R48 2.62990 0.00005 -0.00011 0.00013 0.00002 2.62992 R49 2.04982 -0.00004 -0.00003 0.00000 -0.00003 2.04980 R50 2.61974 -0.00010 -0.00003 -0.00004 -0.00007 2.61968 R51 2.05058 -0.00005 -0.00002 -0.00004 -0.00006 2.05052 A1 1.56246 -0.00016 0.00052 -0.00076 -0.00024 1.56222 A2 1.86002 -0.00031 -0.00096 0.00096 -0.00000 1.86002 A3 1.91543 0.00019 -0.00054 0.00074 0.00020 1.91562 A4 2.10184 0.00003 0.00002 -0.00025 -0.00026 2.10159 A5 2.26140 -0.00023 0.00054 -0.00158 -0.00107 2.26034 A6 1.78271 -0.00017 0.00050 -0.00065 -0.00014 1.78257 A7 1.78311 0.00001 0.00002 0.00003 0.00005 1.78315 A8 1.96404 -0.00024 0.00076 -0.00097 -0.00021 1.96383 A9 2.01503 0.00008 -0.00025 0.00033 0.00008 2.01511 A10 2.11984 -0.00005 0.00017 -0.00021 -0.00004 2.11980 A11 2.14829 -0.00003 0.00007 -0.00012 -0.00005 2.14824 A12 1.92842 -0.00012 0.00028 -0.00051 -0.00023 1.92819 A13 2.14333 0.00005 -0.00003 -0.00003 -0.00006 2.14327 A14 2.21143 0.00006 -0.00025 0.00055 0.00029 2.21172 A15 1.94257 -0.00065 0.00294 -0.00419 -0.00125 1.94132 A16 1.91280 0.00003 0.00037 -0.00100 -0.00063 1.91217 A17 1.85825 0.00024 -0.00173 0.00254 0.00081 1.85906 A18 1.93083 0.00016 -0.00015 0.00023 0.00008 1.93091 A19 1.91758 0.00033 -0.00106 0.00219 0.00113 1.91872 A20 1.90003 -0.00011 -0.00049 0.00039 -0.00010 1.89993 A21 1.92081 -0.00022 -0.00038 -0.00020 -0.00058 1.92023 A22 1.92870 -0.00012 0.00031 -0.00082 -0.00050 1.92819 A23 1.86888 0.00034 -0.00114 0.00255 0.00141 1.87028 A24 1.91466 0.00049 0.00118 0.00010 0.00128 1.91595 A25 1.89966 -0.00011 0.00063 -0.00112 -0.00049 1.89917 A26 1.93051 -0.00040 -0.00066 -0.00048 -0.00114 1.92937 A27 1.93685 0.00012 0.00027 -0.00048 -0.00021 1.93664 A28 1.91721 -0.00039 0.00396 -0.00544 -0.00148 1.91573 A29 1.88938 0.00005 -0.00179 0.00108 -0.00071 1.88867 A30 1.91452 0.00002 0.00007 0.00041 0.00049 1.91501 A31 1.91240 -0.00018 -0.00117 0.00094 -0.00023 1.91217 A32 1.89278 0.00040 -0.00143 0.00362 0.00218 1.89497 A33 1.91583 0.00010 0.00008 -0.00002 0.00005 1.91588 A34 1.93409 -0.00008 0.00025 -0.00013 0.00012 1.93421 A35 1.92746 -0.00008 -0.00009 -0.00025 -0.00033 1.92713 A36 1.89967 0.00002 0.00002 0.00018 0.00020 1.89987 A37 1.89160 -0.00000 -0.00016 -0.00004 -0.00020 1.89140 A38 1.89438 0.00005 -0.00010 0.00026 0.00016 1.89454 A39 1.98074 0.00035 -0.00084 0.00129 0.00046 1.98120 A40 2.14503 0.00072 -0.00062 0.00242 0.00181 2.14684 A41 2.15742 -0.00107 0.00142 -0.00371 -0.00228 2.15514 A42 1.92698 0.00012 -0.00006 0.00032 0.00026 1.92724 A43 2.11211 -0.00008 0.00007 -0.00021 -0.00014 2.11198 A44 2.24375 -0.00005 -0.00004 -0.00018 -0.00023 2.24352 A45 1.99042 -0.00007 -0.00038 0.00016 -0.00023 1.99020 A46 2.08268 0.00024 0.00045 -0.00018 0.00026 2.08294 A47 2.21000 -0.00017 -0.00006 0.00005 -0.00002 2.20998 A48 2.11756 -0.00009 -0.00018 -0.00011 -0.00029 2.11727 A49 2.08902 0.00016 0.00034 -0.00006 0.00028 2.08930 A50 2.07660 -0.00007 -0.00016 0.00017 0.00002 2.07662 A51 2.10779 0.00005 0.00010 -0.00002 0.00008 2.10787 A52 2.09519 -0.00003 -0.00010 -0.00023 -0.00033 2.09486 A53 2.07996 -0.00002 -0.00000 0.00025 0.00025 2.08021 A54 2.09096 0.00001 0.00000 -0.00017 -0.00017 2.09079 A55 2.10492 -0.00001 0.00005 0.00027 0.00032 2.10524 A56 2.08725 0.00000 -0.00005 -0.00010 -0.00015 2.08710 A57 2.09354 0.00004 0.00000 -0.00009 -0.00009 2.09345 A58 2.09719 0.00002 0.00002 -0.00011 -0.00009 2.09710 A59 2.09245 -0.00006 -0.00002 0.00020 0.00018 2.09263 A60 2.09200 0.00003 0.00001 -0.00007 -0.00006 2.09195 A61 2.08768 -0.00001 -0.00005 -0.00015 -0.00020 2.08749 A62 2.10350 -0.00002 0.00004 0.00021 0.00025 2.10375 A63 2.10649 0.00004 0.00007 -0.00012 -0.00005 2.10644 A64 2.07904 -0.00001 0.00007 -0.00022 -0.00015 2.07889 A65 2.09764 -0.00002 -0.00014 0.00034 0.00020 2.09784 A66 2.09747 0.00025 -0.00064 0.00160 0.00095 2.09842 A67 2.13755 -0.00032 0.00095 -0.00181 -0.00087 2.13668 A68 2.04714 0.00008 -0.00033 0.00043 0.00010 2.04724 A69 2.09495 -0.00008 0.00020 -0.00030 -0.00010 2.09484 A70 2.08462 0.00002 -0.00015 0.00026 0.00011 2.08473 A71 2.10351 0.00006 -0.00005 0.00003 -0.00003 2.10349 A72 2.07439 -0.00001 0.00004 0.00002 0.00006 2.07445 A73 2.07675 0.00002 -0.00009 0.00005 -0.00004 2.07671 A74 2.13204 -0.00001 0.00005 -0.00007 -0.00002 2.13202 A75 2.06610 -0.00001 -0.00006 0.00010 0.00004 2.06614 A76 2.09500 0.00000 0.00003 -0.00010 -0.00007 2.09493 A77 2.12209 0.00000 0.00003 0.00001 0.00003 2.12212 A78 2.08179 -0.00001 0.00007 -0.00012 -0.00005 2.08174 A79 2.12201 0.00002 -0.00012 0.00009 -0.00003 2.12198 A80 2.07938 -0.00001 0.00005 0.00003 0.00008 2.07946 A81 2.08619 -0.00032 0.00052 -0.00106 -0.00055 2.08563 A82 2.05254 0.00030 -0.00061 0.00122 0.00060 2.05315 A83 2.14435 0.00003 0.00007 -0.00003 0.00003 2.14438 A84 3.13991 -0.00002 0.00002 -0.00071 -0.00068 3.13923 A85 3.14448 0.00002 0.00005 0.00048 0.00053 3.14500 D1 -0.00464 0.00022 0.00212 0.00340 0.00552 0.00088 D2 3.13682 0.00013 -0.00263 0.00471 0.00206 3.13888 D3 0.01189 -0.00019 -0.00175 -0.00349 -0.00524 0.00665 D4 -3.10408 -0.00008 -0.00048 -0.00089 -0.00137 -3.10545 D5 1.18770 -0.00007 -0.00163 -0.00278 -0.00441 1.18329 D6 -0.92960 -0.00047 -0.00306 -0.00224 -0.00530 -0.93490 D7 -3.03333 -0.00012 -0.00174 -0.00275 -0.00449 -3.03782 D8 0.01044 0.00002 -0.00132 0.00372 0.00240 0.01285 D9 3.05952 -0.00009 -0.00103 -0.00749 -0.00852 3.05100 D10 -0.01270 -0.00003 0.00117 -0.00401 -0.00284 -0.01554 D11 3.12608 0.00005 0.00154 -0.00017 0.00137 3.12745 D12 -3.05077 0.00007 0.00089 0.00842 0.00931 -3.04146 D13 0.08801 0.00015 0.00126 0.01226 0.01352 0.10153 D14 -1.57570 -0.00018 0.00146 -0.00264 -0.00117 -1.57688 D15 2.56603 0.00004 -0.00058 0.00058 -0.00000 2.56602 D16 0.51371 0.00001 0.00076 -0.00077 -0.00001 0.51371 D17 1.45285 -0.00029 0.00175 -0.01618 -0.01442 1.43843 D18 -0.68860 -0.00007 -0.00029 -0.01296 -0.01325 -0.70185 D19 -2.74091 -0.00010 0.00105 -0.01431 -0.01325 -2.75417 D20 -0.00527 0.00000 0.00110 -0.00239 -0.00130 -0.00657 D21 3.12902 -0.00002 0.00007 -0.00183 -0.00176 3.12726 D22 -0.00197 -0.00002 -0.00044 0.00011 -0.00032 -0.00230 D23 -3.13613 -0.00000 0.00061 -0.00046 0.00015 -3.13598 D24 0.00866 0.00003 -0.00045 0.00232 0.00187 0.01053 D25 -3.12999 -0.00005 -0.00084 -0.00171 -0.00255 -3.13253 D26 -0.00404 -0.00017 -0.00188 -0.00231 -0.00419 -0.00823 D27 3.13768 -0.00009 0.00293 -0.00363 -0.00071 3.13697 D28 0.01368 0.00002 0.00049 -0.00048 0.00001 0.01370 D29 -3.14109 0.00005 0.00066 0.00103 0.00169 -3.13941 D30 0.88002 0.00025 -0.00684 0.00124 -0.00560 0.87441 D31 3.00568 0.00029 -0.00593 0.00016 -0.00577 2.99991 D32 -1.16306 0.00003 -0.00561 -0.00107 -0.00669 -1.16974 D33 3.01107 -0.00005 -0.00445 -0.00276 -0.00721 3.00386 D34 -1.14645 -0.00001 -0.00353 -0.00384 -0.00737 -1.15383 D35 0.96800 -0.00027 -0.00322 -0.00507 -0.00829 0.95970 D36 -1.17382 0.00014 -0.00584 -0.00071 -0.00655 -1.18036 D37 0.95185 0.00018 -0.00492 -0.00179 -0.00671 0.94513 D38 3.06629 -0.00008 -0.00461 -0.00302 -0.00763 3.05866 D39 -1.00831 -0.00031 -0.01325 -0.00304 -0.01629 -1.02460 D40 1.11176 -0.00047 -0.01031 -0.00649 -0.01680 1.09496 D41 -3.10757 -0.00018 -0.01084 -0.00459 -0.01543 -3.12300 D42 -3.12925 -0.00029 -0.01375 -0.00233 -0.01608 3.13785 D43 -1.00918 -0.00045 -0.01081 -0.00578 -0.01659 -1.02577 D44 1.05468 -0.00016 -0.01134 -0.00388 -0.01522 1.03946 D45 1.05818 -0.00021 -0.01488 -0.00071 -0.01558 1.04260 D46 -3.10493 -0.00038 -0.01193 -0.00415 -0.01609 -3.12102 D47 -1.04108 -0.00009 -0.01246 -0.00225 -0.01471 -1.05579 D48 -0.04159 -0.00014 0.00291 -0.03889 -0.03598 -0.07758 D49 -3.13303 -0.00028 0.00361 -0.04418 -0.04057 3.10959 D50 2.03430 -0.00026 0.00216 -0.03830 -0.03615 1.99815 D51 -1.05714 -0.00041 0.00285 -0.04359 -0.04073 -1.09787 D52 -2.14417 0.00003 0.00361 -0.03919 -0.03558 -2.17975 D53 1.04758 -0.00012 0.00431 -0.04447 -0.04016 1.00741 D54 0.99470 -0.00012 0.00326 0.00025 0.00351 0.99821 D55 3.09349 -0.00009 0.00349 0.00038 0.00387 3.09736 D56 -1.08991 -0.00013 0.00346 0.00047 0.00393 -1.08598 D57 -1.12696 0.00028 -0.00195 0.00712 0.00518 -1.12178 D58 0.97183 0.00031 -0.00172 0.00725 0.00553 0.97737 D59 3.07163 0.00027 -0.00174 0.00734 0.00559 3.07722 D60 3.08023 -0.00011 0.00046 0.00189 0.00235 3.08258 D61 -1.10416 -0.00008 0.00069 0.00202 0.00271 -1.10145 D62 0.99563 -0.00012 0.00067 0.00210 0.00277 0.99840 D63 2.34968 0.00002 -0.00339 -0.00304 -0.00643 2.34325 D64 -0.79206 -0.00007 -0.00864 -0.00160 -0.01023 -0.80229 D65 -1.80012 -0.00008 -0.00042 -0.00691 -0.00733 -1.80745 D66 1.34133 -0.00017 -0.00567 -0.00547 -0.01113 1.33019 D67 0.28793 -0.00005 -0.00265 -0.00335 -0.00601 0.28192 D68 -2.85381 -0.00015 -0.00790 -0.00191 -0.00981 -2.86362 D69 -0.01687 0.00014 0.00112 0.00301 0.00413 -0.01273 D70 3.13905 0.00011 0.00093 0.00138 0.00231 3.14136 D71 3.09664 0.00001 -0.00027 0.00016 -0.00010 3.09654 D72 -0.03063 -0.00002 -0.00045 -0.00147 -0.00193 -0.03255 D73 2.85317 -0.00003 -0.00041 -0.00121 -0.00162 2.85155 D74 -0.28774 -0.00003 -0.00065 -0.00115 -0.00181 -0.28955 D75 -0.30343 0.00001 -0.00022 0.00050 0.00028 -0.30314 D76 2.83884 0.00000 -0.00046 0.00056 0.00010 2.83894 D77 3.12880 -0.00000 0.00000 0.00018 0.00018 3.12898 D78 -0.03645 -0.00000 -0.00001 0.00016 0.00015 -0.03630 D79 -0.01347 0.00000 0.00024 0.00012 0.00037 -0.01310 D80 3.10447 0.00000 0.00023 0.00010 0.00033 3.10480 D81 -3.13216 0.00000 -0.00000 -0.00023 -0.00023 -3.13239 D82 0.00301 0.00000 -0.00017 -0.00006 -0.00023 0.00278 D83 0.01010 -0.00000 -0.00024 -0.00017 -0.00041 0.00969 D84 -3.13792 -0.00000 -0.00040 -0.00000 -0.00041 -3.13833 D85 0.00695 0.00000 -0.00009 0.00002 -0.00007 0.00689 D86 3.13749 -0.00000 -0.00004 -0.00006 -0.00010 3.13739 D87 -3.11119 0.00000 -0.00008 0.00005 -0.00003 -3.11122 D88 0.01934 -0.00000 -0.00003 -0.00003 -0.00006 0.01929 D89 3.14136 -0.00000 0.00007 -0.00021 -0.00014 3.14122 D90 0.00307 -0.00000 -0.00007 -0.00012 -0.00020 0.00287 D91 0.01071 -0.00000 0.00002 -0.00013 -0.00011 0.01060 D92 -3.12758 0.00000 -0.00012 -0.00005 -0.00017 -3.12775 D93 3.13851 0.00000 -0.00006 0.00016 0.00010 3.13861 D94 -0.00100 0.00000 -0.00001 0.00007 0.00006 -0.00094 D95 -0.00639 0.00000 0.00008 0.00008 0.00015 -0.00623 D96 3.13728 0.00000 0.00013 -0.00001 0.00011 3.13740 D97 -0.00027 0.00000 0.00008 0.00007 0.00015 -0.00012 D98 -3.13538 0.00000 0.00025 -0.00009 0.00015 -3.13522 D99 3.13922 0.00000 0.00003 0.00016 0.00019 3.13941 D100 0.00412 0.00000 0.00020 -0.00000 0.00019 0.00431 D101 -3.09570 -0.00007 0.00100 -0.00100 -0.00001 -3.09571 D102 0.03064 -0.00007 0.00063 -0.00237 -0.00174 0.02890 D103 -0.00172 0.00006 0.00037 0.00395 0.00432 0.00259 D104 3.12462 0.00005 -0.00000 0.00258 0.00259 3.12721 D105 -0.03286 -0.00017 0.00029 -0.00797 -0.00768 -0.04054 D106 3.09313 0.00010 -0.00121 0.00138 0.00016 3.09329 D107 -3.12567 -0.00032 0.00098 -0.01314 -0.01216 -3.13783 D108 0.00032 -0.00005 -0.00053 -0.00379 -0.00432 -0.00399 D109 3.14137 -0.00001 -0.00007 -0.00104 -0.00111 3.14026 D110 0.00221 -0.00002 -0.00000 -0.00138 -0.00139 0.00082 D111 0.01519 -0.00001 0.00031 0.00033 0.00064 0.01583 D112 -3.12397 -0.00002 0.00037 -0.00001 0.00036 -3.12361 D113 -3.14033 -0.00003 -0.00016 -0.00192 -0.00208 3.14077 D114 -0.00134 0.00001 -0.00010 0.00032 0.00022 -0.00112 D115 -0.00117 -0.00002 -0.00023 -0.00158 -0.00181 -0.00298 D116 3.13782 0.00002 -0.00017 0.00066 0.00050 3.13832 D117 -0.00026 0.00003 0.00008 0.00180 0.00188 0.00162 D118 3.13984 0.00009 -0.00009 0.00444 0.00435 -3.13900 D119 -3.13921 -0.00001 0.00002 -0.00048 -0.00046 -3.13967 D120 0.00089 0.00005 -0.00015 0.00216 0.00200 0.00290 D121 3.12695 0.00026 -0.00116 0.01008 0.00892 3.13587 D122 0.00067 0.00001 0.00031 0.00092 0.00122 0.00189 D123 -0.01319 0.00020 -0.00100 0.00751 0.00651 -0.00668 D124 -3.13946 -0.00006 0.00047 -0.00166 -0.00119 -3.14065 Item Value Threshold Converged? Maximum Force 0.001067 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.188950 0.000006 NO RMS Displacement 0.035156 0.000004 NO Predicted change in Energy=-6.745793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000017 7.968166 6.680640 2 9 0 -2.096484 10.704718 2.785469 3 9 0 2.449265 9.587206 0.035571 4 8 0 1.044498 8.401142 4.459718 5 7 0 1.100210 11.114974 5.117595 6 7 0 2.061409 10.801221 6.009742 7 7 0 2.813656 12.349507 4.537305 8 7 0 -0.524298 7.371933 6.471988 9 7 0 3.812686 4.329854 11.949781 10 6 0 3.062747 11.570336 5.621091 11 6 0 1.569753 12.028015 4.244080 12 6 0 -0.150904 10.405312 5.115445 13 6 0 -0.094216 9.166365 4.176119 14 6 0 -1.388382 8.307825 4.354382 15 6 0 -1.363264 7.080708 3.435903 16 6 0 -1.512742 7.867840 5.784435 17 6 0 -2.204773 7.298900 8.046727 18 6 0 -0.887021 7.050325 7.759181 19 6 0 3.019054 4.796753 11.239974 20 6 0 0.114639 6.481622 8.667488 21 6 0 -0.090018 6.456746 10.054274 22 6 0 0.857224 5.903292 10.900933 23 6 0 2.039115 5.368292 10.369189 24 6 0 2.258928 5.398526 8.985669 25 6 0 1.303050 5.950975 8.146655 26 6 0 0.034150 9.646034 2.739018 27 6 0 1.190673 9.374623 2.008994 28 6 0 1.326102 9.861126 0.716081 29 6 0 0.338788 10.623314 0.106144 30 6 0 -0.821622 10.899057 0.823240 31 6 0 -0.953419 10.409953 2.113651 32 1 0 4.008152 11.573512 6.145483 33 1 0 0.975994 12.418766 3.429709 34 1 0 0.909347 8.019730 5.346313 35 1 0 -2.250609 8.933487 4.106107 36 1 0 -2.743056 7.101352 8.962922 37 1 0 -0.988849 6.893913 10.478855 38 1 0 0.698032 5.888828 11.974430 39 1 0 3.177260 4.986559 8.579552 40 1 0 1.464929 5.971900 7.074281 41 1 0 1.984758 8.796544 2.465091 42 1 0 0.482093 10.988583 -0.905107 43 1 0 -1.627164 11.487471 0.396286 44 1 0 -0.953273 11.080363 4.813507 45 1 0 -0.327682 10.084863 6.143878 46 1 0 -0.471288 6.484654 3.640069 47 1 0 -2.248058 6.458328 3.594553 48 1 0 -1.338731 7.389498 2.387545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845353 0.000000 3 F 8.744879 5.429052 0.000000 4 O 4.634443 4.239733 4.790949 0.000000 5 N 5.399757 3.978187 5.475490 2.792990 0.000000 6 N 5.839036 5.262446 6.108600 3.032666 1.348433 7 N 7.588730 5.466602 5.294214 4.327300 2.190138 8 N 2.555037 5.212451 7.428121 2.751295 4.299275 9 N 9.349550 12.630986 13.093780 8.963219 10.003706 10 C 7.131296 5.950439 5.958792 3.932672 2.076636 11 C 6.580425 4.161725 4.943949 3.671048 1.348014 12 C 4.062876 3.050199 5.765006 2.423976 1.438371 13 C 4.018953 2.882623 4.877555 1.400951 2.471864 14 C 2.850300 2.950931 5.917473 2.436946 3.828273 15 C 3.740971 3.754214 5.690357 2.930709 5.017180 16 C 1.739321 4.169224 7.190491 2.928952 4.220909 17 C 1.716544 6.268346 9.543324 4.963802 5.836535 18 C 2.543705 6.289292 8.787532 4.054865 5.239125 19 C 8.189909 11.513099 12.198843 7.928580 9.004744 20 C 3.982268 7.571113 9.465999 4.717471 5.919548 21 C 4.704667 8.654866 10.799174 6.030495 6.891047 22 C 6.078888 9.881237 11.582828 6.911120 7.788946 23 C 6.764436 10.153494 11.169205 6.716346 7.841246 24 C 6.290685 9.250285 9.883599 5.565499 6.998743 25 C 4.973394 7.930777 8.962459 4.434374 5.990262 26 C 5.249552 2.379616 3.625585 2.351885 2.991972 27 C 6.431507 3.630078 2.350244 2.641037 3.563763 28 C 7.607533 4.087555 1.341500 4.028109 4.582192 29 C 7.837183 3.621596 2.352150 4.938590 5.092753 30 C 6.902512 2.348060 3.611104 4.790193 4.709729 31 C 5.568507 1.358243 4.071068 3.678453 3.706498 32 H 7.899326 7.022184 6.611094 4.657143 3.118162 33 H 6.795959 3.576748 4.659231 4.148122 2.136413 34 H 4.131128 4.775155 5.747374 0.974573 3.109547 35 H 2.849856 2.214746 6.251834 3.356510 4.124316 36 H 2.454833 7.180754 10.622489 6.026099 6.757692 37 H 4.430040 8.656632 11.319745 6.529644 7.136149 38 H 6.784057 10.744260 12.620665 7.931120 8.630790 39 H 7.117205 9.699542 9.731164 5.760303 7.338716 40 H 4.906707 7.312807 7.973883 3.593595 5.514785 41 H 6.580657 4.516670 2.596821 2.240305 3.632261 42 H 8.876462 4.511097 2.592006 5.982683 6.055658 43 H 7.332349 2.557569 4.512028 5.759746 5.465170 44 H 4.166667 2.358173 6.052723 3.360726 2.076165 45 H 3.451072 3.846010 6.728336 2.748488 2.037955 46 H 4.223784 4.602233 5.581027 2.577277 5.108087 47 H 3.516957 4.325439 6.672412 3.919689 5.934215 48 H 4.639547 3.423919 4.970977 3.316188 5.223101 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.319673 6.297712 0.000000 9 N 8.957099 10.966206 7.620360 0.000000 10 C 1.321085 1.357846 5.587263 9.645688 0.000000 11 C 2.205519 1.317814 5.570253 11.120713 2.081985 12 C 2.418852 3.592041 3.343803 9.966413 3.455505 13 C 3.268280 4.326496 2.945500 9.954172 4.222966 14 C 4.567090 5.833162 2.471192 10.028232 5.662251 15 C 5.674086 6.813221 3.163303 10.336526 6.672434 16 C 4.629260 6.352825 1.302180 8.881949 5.888146 17 C 5.883525 7.937839 2.304155 7.762659 7.202475 18 C 5.081633 7.221968 1.375451 6.859252 6.372017 19 C 8.020352 10.100102 6.474611 1.162614 8.800863 20 C 5.432538 7.666497 2.453796 5.392504 6.623209 21 C 6.313584 8.578630 3.722760 4.831947 7.466046 22 C 7.025918 9.266988 4.866319 3.508639 8.053351 23 C 6.965773 9.129521 5.076795 2.592716 7.877666 24 C 6.171245 8.271142 4.237839 3.513144 7.075150 25 C 5.354101 7.500036 2.857067 4.836329 6.407201 26 C 4.017695 4.274138 4.406639 11.286153 4.602356 27 C 4.335822 4.228045 5.183648 11.451807 4.623101 28 C 5.426537 4.796520 6.538388 12.766130 5.476902 29 C 6.152361 5.360961 7.200025 13.854506 6.223459 30 C 5.934749 5.395677 6.666135 13.727022 6.209534 31 C 4.941843 4.881273 5.329991 12.507310 5.456942 32 H 2.098729 2.148307 6.188940 9.284324 1.081104 33 H 3.232824 2.146758 6.080860 12.085899 3.142695 34 H 3.082869 4.798735 1.934457 8.102490 4.161663 35 H 5.070086 6.123881 3.319035 10.930700 6.122084 36 H 6.744864 8.832116 3.346768 7.718827 8.052764 37 H 6.674136 8.917654 4.061932 5.638507 7.866526 38 H 7.846522 10.076064 5.828427 3.483114 8.845130 39 H 6.454405 8.407435 4.881943 3.491915 7.218845 40 H 4.981102 6.994940 2.505967 5.654978 6.000606 41 H 4.072979 4.195794 4.937621 10.641991 4.337778 42 H 7.095385 6.075208 8.277350 14.855291 7.041980 43 H 6.751845 6.132865 7.420790 14.639218 7.021447 44 H 3.255336 3.984567 4.084976 10.918339 4.125613 45 H 2.497783 4.192576 2.739763 9.163584 3.738308 46 H 5.537387 6.781769 2.968137 9.594108 6.502154 47 H 6.577642 7.824047 3.476443 10.539110 7.644876 48 H 6.026701 6.816559 4.164887 11.284275 6.878098 11 12 13 14 15 11 C 0.000000 12 C 2.520536 0.000000 13 C 3.310959 1.555807 0.000000 14 C 4.754213 2.551474 1.563245 0.000000 15 C 5.807889 3.917099 2.551150 1.532987 0.000000 16 C 5.401992 2.956503 2.507003 1.501367 2.481436 17 C 7.146446 4.739260 4.787847 3.913800 4.692062 18 C 6.570317 4.334414 4.236095 3.664058 4.349535 19 C 10.165342 8.889006 8.870402 8.897443 9.237136 20 C 7.241987 5.299327 5.236780 4.919042 5.469240 21 C 8.219017 6.323521 6.472617 6.131966 6.768554 22 C 9.073788 7.399755 7.534986 7.326790 7.876772 23 C 9.060308 7.600631 7.571697 7.521070 7.910689 24 C 8.179716 6.771546 6.547188 6.573866 6.837391 25 C 7.227146 5.580621 5.296815 5.213433 5.529621 26 C 3.208912 2.501630 1.520467 2.534522 3.003217 27 C 3.489957 3.537256 2.527991 3.645604 3.717621 28 C 4.147474 4.672481 3.804189 4.797750 4.728725 29 C 4.539930 5.037898 4.344524 5.137328 5.151149 30 C 4.323813 4.372261 3.843584 4.416409 4.658237 31 C 3.677396 3.107220 2.557051 3.103065 3.605578 32 H 3.125331 4.441105 5.148026 6.557083 7.508609 33 H 1.080942 2.857552 3.504367 4.831680 5.828124 34 H 4.209205 2.620770 1.921267 2.519223 3.113870 35 H 4.918364 2.755684 2.170061 1.093860 2.160866 36 H 8.070923 5.695479 5.847574 4.952712 5.696683 37 H 8.472182 6.465156 6.759355 6.298249 7.055370 38 H 9.909986 8.256210 8.496091 8.262554 8.864308 39 H 8.423924 7.241519 6.896634 7.051805 7.173489 40 H 6.685623 5.109119 4.586381 4.582115 4.739823 41 H 3.712065 3.764779 2.717815 3.896966 3.885334 42 H 5.364471 6.081771 5.428763 6.192526 6.125455 43 H 5.031698 5.061706 4.693037 5.082686 5.359895 44 H 2.754624 1.091172 2.192631 2.843780 4.250073 45 H 3.314413 1.091610 2.184083 2.735918 4.174985 46 H 5.937973 4.201301 2.760635 2.162234 1.092056 47 H 6.783729 4.721212 3.508663 2.176470 1.093338 48 H 5.781162 4.236449 2.811596 2.171230 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433221 0.000000 18 C 2.226988 1.371475 0.000000 19 C 7.728626 6.614071 5.696660 0.000000 20 C 3.589145 2.536328 1.466890 4.229905 0.000000 21 C 4.716657 3.035071 2.501001 3.718574 1.402027 22 C 5.971159 4.412486 3.772092 2.452119 2.423669 23 C 6.315330 5.208806 4.266574 1.430106 2.799803 24 C 5.529096 4.941423 3.758950 2.453939 2.423286 25 C 4.145255 3.759216 2.480950 3.720958 1.401846 26 C 3.850898 6.220417 5.726106 10.231883 6.720621 27 C 4.881885 7.231313 6.540934 10.464744 7.339131 28 C 6.141696 8.530559 7.899605 11.801114 8.724309 29 C 6.577522 8.976318 8.534508 12.848923 9.513173 30 C 5.854860 8.188590 7.932483 12.668751 9.051107 31 C 4.499982 6.815125 6.569894 11.427088 7.715265 32 H 6.659026 7.777369 6.857548 8.535610 6.888200 33 H 5.696444 7.592573 7.143900 11.102677 7.964041 34 H 2.466077 4.184444 3.160477 7.040858 3.745336 35 H 2.120575 4.266434 4.330199 9.786419 5.693175 36 H 3.493416 1.080827 2.212796 6.610451 2.939008 37 H 4.822921 2.749133 2.726070 4.587011 2.160722 38 H 6.864404 5.083447 4.650784 2.668183 3.409929 39 H 6.173376 5.881930 4.631470 2.671873 3.409193 40 H 3.758299 4.021603 2.676519 4.598834 2.149746 41 H 4.910503 7.137910 6.270868 9.698798 6.879385 42 H 7.646462 10.048301 9.615313 13.866432 10.586893 43 H 6.492070 8.741110 8.628343 13.562398 9.823705 44 H 3.402353 5.130245 4.992253 9.826628 6.094425 45 H 2.539440 3.860815 3.482884 8.070622 4.421267 46 H 2.756109 4.804852 4.178504 8.531709 5.061448 47 H 2.706104 4.531036 4.421199 9.431636 5.596208 48 H 3.434815 5.725782 5.401255 10.201869 6.509547 21 22 23 24 25 21 C 0.000000 22 C 1.385788 0.000000 23 C 2.411869 1.402086 0.000000 24 C 2.789139 2.426479 1.401200 0.000000 25 C 2.415668 2.790534 2.412669 1.386668 0.000000 26 C 7.981225 9.016786 8.974323 7.874745 6.671289 27 C 8.653364 9.551330 9.309318 8.100895 7.028860 28 C 10.039773 10.936887 10.671290 9.443042 8.396620 29 C 10.793955 11.793000 11.654890 10.480043 9.349351 30 C 10.270412 11.372602 11.397295 10.313626 9.090113 31 C 8.912171 10.040156 10.125587 9.091656 7.833982 32 H 7.632492 8.043261 7.760256 7.018326 6.552495 33 H 8.975908 9.913864 9.949664 9.044246 8.011796 34 H 5.060291 5.944395 5.791009 4.683694 3.503807 35 H 6.795815 8.062901 8.386808 7.526088 6.152227 36 H 2.940269 4.260663 5.277334 5.283937 4.284931 37 H 1.085947 2.137163 3.392361 3.874770 3.403100 38 H 2.151872 1.085333 2.155519 3.407270 3.875793 39 H 3.874450 3.407606 2.154970 1.085348 2.151781 40 H 3.396070 3.875213 3.398595 2.147695 1.084725 41 H 8.208231 8.989198 8.615721 7.357964 6.390787 42 H 11.873201 12.860152 12.693375 11.499275 10.391625 43 H 10.997625 12.153306 12.261515 11.222944 9.965298 44 H 7.041923 8.193699 8.511624 7.746511 6.520083 45 H 5.339561 6.443532 6.760253 6.060370 4.874364 46 H 6.425587 7.404260 7.268387 6.099933 4.872618 47 H 6.810664 7.958268 8.090966 7.106352 5.795637 48 H 7.823557 8.916771 8.899537 7.774468 6.497361 26 27 28 29 30 26 C 0.000000 27 C 1.394325 0.000000 28 C 2.409912 1.388038 0.000000 29 C 2.824873 2.430180 1.388431 0.000000 30 C 2.443894 2.789129 2.387781 1.391694 0.000000 31 C 1.396406 2.383274 2.729584 2.396958 1.386274 32 H 5.577801 5.466611 6.293175 7.130267 7.218578 33 H 3.008682 3.366204 3.745380 3.830896 3.512068 34 H 3.195125 3.612835 5.000347 5.879078 5.634267 35 H 2.756226 4.053999 5.014544 5.055709 4.084445 36 H 7.274975 8.306569 9.601291 10.017210 9.185254 37 H 8.278029 9.090807 10.463034 11.102440 10.454666 38 H 9.992506 10.568982 11.955084 12.782826 12.319123 39 H 8.105658 8.147015 9.435166 10.565442 10.540828 40 H 5.860111 6.108263 7.454667 8.453330 8.281347 41 H 2.145120 1.082945 2.150859 3.407482 3.871950 42 H 3.909315 3.405722 2.147501 1.084706 2.166765 43 H 3.411634 3.873650 3.386598 2.167007 1.085090 44 H 2.708470 3.920631 4.844686 4.902814 3.996553 45 H 3.452038 4.461738 5.678559 6.098224 5.405190 46 H 3.325911 3.711393 4.814652 5.502123 5.248258 47 H 4.012715 4.779502 5.713077 6.017298 5.425401 48 H 2.664637 3.237577 4.000509 4.298422 3.877042 31 32 33 34 35 31 C 0.000000 32 H 6.498209 0.000000 33 H 3.080580 4.157386 0.000000 34 H 4.430933 4.782325 4.798889 0.000000 35 H 2.798666 7.092311 4.797464 3.515450 0.000000 36 H 7.814227 8.574205 8.527759 5.221430 5.214200 37 H 9.074162 8.102270 9.169245 5.586913 6.809098 38 H 10.972822 8.789150 10.757770 6.965438 8.937278 39 H 9.395935 7.071282 9.306136 4.979697 8.065465 40 H 7.081848 6.221633 7.421863 2.736449 5.602346 41 H 3.370383 5.034973 3.881828 3.171969 4.544229 42 H 3.392405 7.904812 4.591296 6.933750 6.066577 43 H 2.136427 8.050928 4.104315 6.554532 4.546899 44 H 2.781847 5.160726 2.725489 3.622252 2.606257 45 H 4.091449 4.584270 3.809644 2.535966 3.029163 46 H 4.239148 7.227652 6.111674 2.678409 3.062672 47 H 4.414125 8.474226 6.778533 3.933935 2.527470 48 H 3.057226 7.759976 5.633613 3.768999 2.483723 36 37 38 39 40 36 H 0.000000 37 H 2.327730 0.000000 38 H 4.730802 2.468301 0.000000 39 H 6.298371 4.960022 4.299519 0.000000 40 H 4.748659 4.296772 4.960493 2.483710 0.000000 41 H 8.212656 8.756869 10.026864 7.302375 5.430790 42 H 11.085584 12.187066 13.854119 11.543266 9.476482 43 H 9.688679 11.098036 13.069230 11.502617 9.196640 44 H 6.021087 7.044415 8.997647 8.269150 6.087297 45 H 4.762602 5.423221 7.256317 6.649047 4.582092 46 H 5.820139 6.870542 8.437055 6.320972 3.975634 47 H 5.429354 7.012057 8.900905 7.513348 5.111887 48 H 6.729840 8.114020 9.915079 8.031764 5.642304 41 42 43 44 45 41 H 0.000000 42 H 4.292001 0.000000 43 H 4.956513 2.528138 0.000000 44 H 4.400331 5.896716 4.486838 0.000000 45 H 4.532175 7.152667 6.057291 1.775464 0.000000 46 H 3.571774 6.469385 6.073414 4.767578 4.387617 47 H 4.965850 6.944342 5.992220 4.952325 4.831010 48 H 3.609899 5.206762 4.565270 4.433549 4.732573 46 47 48 46 H 0.000000 47 H 1.777548 0.000000 48 H 1.772009 1.775055 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340087 0.0741480 0.0660023 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.8152498280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.7609253511 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.019387 0.005760 -0.011482 Rot= 1.000000 -0.000392 0.000277 -0.000392 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24246354 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000158809 0.000100338 0.000039653 2 9 0.000623068 0.000774898 0.000074200 3 9 -0.000106788 0.000026331 0.000088448 4 8 0.000071298 0.000435673 -0.000690993 5 7 -0.000357402 -0.000010625 -0.000264884 6 7 0.000002111 0.000061463 0.000264515 7 7 -0.000082687 -0.000026895 -0.000063002 8 7 0.000178790 0.000080079 0.000144315 9 7 -0.000009529 0.000021634 -0.000034604 10 6 -0.000027553 -0.000078413 0.000008888 11 6 0.000048128 -0.000041167 -0.000120708 12 6 0.000237804 -0.000438052 -0.000362952 13 6 0.000114860 -0.000349813 -0.000054865 14 6 -0.000336522 0.000143130 0.000324813 15 6 0.000217404 0.000047540 0.000032885 16 6 -0.000141423 -0.000215523 -0.000300488 17 6 0.000019735 -0.000203561 0.000088678 18 6 -0.000104176 0.000183980 0.000120668 19 6 -0.000001501 -0.000023445 0.000047666 20 6 0.000006865 -0.000052134 0.000050928 21 6 0.000034440 -0.000012325 0.000026976 22 6 -0.000040880 0.000023138 -0.000064431 23 6 0.000088605 -0.000047440 0.000042510 24 6 -0.000079619 0.000043889 -0.000011410 25 6 -0.000028031 0.000010736 0.000064619 26 6 -0.000108322 -0.000020035 0.000255675 27 6 0.000265431 0.000243498 0.000152391 28 6 0.000064802 -0.000037118 -0.000067114 29 6 0.000058624 -0.000079945 -0.000051120 30 6 -0.000051503 -0.000023608 0.000062251 31 6 -0.000127677 0.000101441 0.000006702 32 1 0.000011938 -0.000016500 -0.000004307 33 1 -0.000047440 0.000053420 -0.000013171 34 1 0.000003847 -0.000280534 0.000125289 35 1 0.000035023 -0.000515393 0.000255304 36 1 -0.000014230 0.000007846 -0.000027595 37 1 0.000027432 -0.000008809 0.000020534 38 1 -0.000028746 0.000017883 -0.000025551 39 1 -0.000025910 0.000010615 -0.000023059 40 1 0.000011241 0.000006892 -0.000033352 41 1 0.000011623 -0.000120617 0.000044647 42 1 -0.000003444 0.000000793 0.000027141 43 1 0.000017064 -0.000017177 0.000028216 44 1 -0.000421748 0.000175732 -0.000296349 45 1 -0.000058065 0.000007928 0.000099773 46 1 0.000003566 0.000002407 0.000009236 47 1 -0.000036663 0.000053957 0.000006771 48 1 -0.000072650 -0.000016109 -0.000003739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774898 RMS 0.000172275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486002 RMS 0.000248358 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 DE= 3.07D-05 DEPred=-6.75D-05 R=-4.56D-01 Trust test=-4.56D-01 RLast= 1.17D-01 DXMaxT set to 6.31D-02 ITU= -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00265 0.00309 0.00561 0.00868 0.00972 Eigenvalues --- 0.01130 0.01169 0.01254 0.01339 0.01584 Eigenvalues --- 0.01690 0.01690 0.01742 0.01792 0.01980 Eigenvalues --- 0.02067 0.02069 0.02131 0.02139 0.02152 Eigenvalues --- 0.02172 0.02174 0.02175 0.02195 0.02205 Eigenvalues --- 0.02210 0.02219 0.02227 0.02234 0.02247 Eigenvalues --- 0.02255 0.02260 0.02322 0.02378 0.02458 Eigenvalues --- 0.02524 0.02540 0.03241 0.04439 0.04746 Eigenvalues --- 0.05120 0.05493 0.05509 0.05573 0.05660 Eigenvalues --- 0.05924 0.06904 0.07836 0.09424 0.12760 Eigenvalues --- 0.15864 0.15993 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16014 0.16390 0.17107 Eigenvalues --- 0.17757 0.19562 0.21027 0.21998 0.22382 Eigenvalues --- 0.22970 0.23112 0.23306 0.23542 0.23770 Eigenvalues --- 0.23884 0.24116 0.24676 0.24764 0.24925 Eigenvalues --- 0.25000 0.25000 0.25008 0.25126 0.25454 Eigenvalues --- 0.26033 0.26755 0.27728 0.29053 0.30433 Eigenvalues --- 0.30697 0.31070 0.33298 0.34421 0.34457 Eigenvalues --- 0.34500 0.34576 0.34694 0.34940 0.35336 Eigenvalues --- 0.35413 0.35421 0.35453 0.35492 0.35499 Eigenvalues --- 0.35666 0.35825 0.35837 0.35940 0.35994 Eigenvalues --- 0.39584 0.40965 0.41319 0.41747 0.42350 Eigenvalues --- 0.42992 0.43295 0.45355 0.45374 0.45941 Eigenvalues --- 0.46617 0.46757 0.46922 0.47048 0.47513 Eigenvalues --- 0.47701 0.48046 0.48110 0.49768 0.51838 Eigenvalues --- 0.53673 0.53809 0.54413 0.57298 0.58365 Eigenvalues --- 0.61777 0.64090 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.52110018D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20751 0.48821 0.06316 0.24112 Iteration 1 RMS(Cart)= 0.02062431 RMS(Int)= 0.00015574 Iteration 2 RMS(Cart)= 0.00026849 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28684 -0.00003 0.00051 -0.00065 -0.00015 3.28669 R2 3.24380 0.00000 0.00007 -0.00008 -0.00001 3.24379 R3 2.56671 -0.00032 -0.00018 -0.00005 -0.00023 2.56648 R4 2.53507 -0.00014 -0.00015 0.00004 -0.00011 2.53496 R5 2.64741 -0.00014 -0.00043 0.00035 -0.00008 2.64734 R6 1.84168 0.00022 -0.00010 0.00032 0.00022 1.84190 R7 2.54817 0.00010 0.00032 -0.00028 0.00003 2.54820 R8 2.54738 0.00001 -0.00001 0.00004 0.00002 2.54740 R9 2.71813 -0.00042 0.00114 -0.00172 -0.00058 2.71755 R10 2.49649 -0.00003 0.00009 -0.00011 -0.00002 2.49647 R11 2.56596 0.00010 -0.00010 0.00019 0.00010 2.56605 R12 2.49031 -0.00007 0.00014 -0.00019 -0.00005 2.49025 R13 2.46076 0.00024 0.00012 0.00010 0.00021 2.46098 R14 2.59923 0.00021 0.00066 -0.00050 0.00017 2.59939 R15 2.19702 -0.00004 -0.00002 0.00001 -0.00001 2.19701 R16 2.04299 0.00001 0.00004 -0.00003 0.00001 2.04300 R17 2.04268 0.00006 -0.00004 0.00014 0.00009 2.04278 R18 2.94005 -0.00068 -0.00098 0.00057 -0.00041 2.93964 R19 2.06202 0.00050 0.00049 -0.00019 0.00030 2.06232 R20 2.06284 0.00010 -0.00023 0.00034 0.00011 2.06295 R21 2.95410 0.00038 0.00241 -0.00185 0.00056 2.95467 R22 2.87327 -0.00027 0.00070 -0.00126 -0.00056 2.87270 R23 2.89693 -0.00010 0.00041 -0.00060 -0.00018 2.89674 R24 2.83717 0.00013 0.00142 -0.00117 0.00025 2.83742 R25 2.06710 -0.00038 -0.00052 0.00044 -0.00007 2.06702 R26 2.06369 0.00000 -0.00002 -0.00000 -0.00002 2.06367 R27 2.06611 0.00000 0.00012 -0.00014 -0.00002 2.06609 R28 2.06578 -0.00000 -0.00006 0.00006 0.00001 2.06579 R29 2.59171 -0.00010 -0.00036 0.00033 -0.00003 2.59169 R30 2.04247 -0.00002 -0.00005 0.00002 -0.00003 2.04243 R31 2.77202 0.00001 0.00015 -0.00000 0.00015 2.77217 R32 2.70251 0.00000 -0.00011 0.00015 0.00004 2.70255 R33 2.64945 -0.00001 0.00005 -0.00008 -0.00003 2.64942 R34 2.64911 -0.00009 -0.00007 0.00001 -0.00006 2.64904 R35 2.61876 -0.00006 -0.00010 0.00004 -0.00006 2.61870 R36 2.05214 -0.00002 -0.00003 -0.00001 -0.00003 2.05211 R37 2.64956 0.00002 0.00005 -0.00006 -0.00001 2.64955 R38 2.05098 -0.00002 -0.00001 -0.00003 -0.00005 2.05094 R39 2.64788 0.00001 -0.00004 0.00004 0.00000 2.64789 R40 2.62042 -0.00006 -0.00003 -0.00004 -0.00007 2.62035 R41 2.05101 -0.00002 -0.00001 -0.00003 -0.00004 2.05097 R42 2.04983 0.00003 -0.00001 0.00000 -0.00001 2.04983 R43 2.63489 0.00007 0.00006 0.00001 0.00007 2.63496 R44 2.63882 0.00005 0.00042 -0.00056 -0.00014 2.63869 R45 2.62301 -0.00008 -0.00016 0.00010 -0.00006 2.62295 R46 2.04647 0.00009 0.00000 0.00010 0.00010 2.04657 R47 2.62376 -0.00007 -0.00018 0.00012 -0.00006 2.62370 R48 2.62992 0.00006 -0.00010 0.00016 0.00006 2.62998 R49 2.04980 -0.00003 -0.00006 0.00003 -0.00004 2.04976 R50 2.61968 -0.00005 -0.00008 0.00001 -0.00007 2.61961 R51 2.05052 -0.00003 -0.00003 -0.00002 -0.00005 2.05047 A1 1.56222 0.00018 0.00051 -0.00025 0.00026 1.56248 A2 1.86002 0.00023 -0.00091 0.00146 0.00056 1.86058 A3 1.91562 0.00011 -0.00054 0.00076 0.00025 1.91587 A4 2.10159 -0.00000 0.00024 -0.00036 -0.00005 2.10154 A5 2.26034 -0.00010 0.00166 -0.00217 -0.00045 2.25989 A6 1.78257 -0.00011 0.00042 -0.00061 -0.00020 1.78237 A7 1.78315 0.00005 -0.00001 0.00007 0.00006 1.78322 A8 1.96383 0.00001 0.00054 -0.00042 0.00012 1.96395 A9 2.01511 0.00003 -0.00021 0.00029 0.00008 2.01519 A10 2.11980 -0.00002 0.00011 -0.00016 -0.00005 2.11975 A11 2.14824 -0.00001 0.00009 -0.00012 -0.00003 2.14821 A12 1.92819 -0.00007 0.00038 -0.00056 -0.00019 1.92801 A13 2.14327 0.00004 0.00022 -0.00018 0.00005 2.14332 A14 2.21172 0.00004 -0.00061 0.00073 0.00014 2.21186 A15 1.94132 -0.00012 0.00385 -0.00474 -0.00089 1.94044 A16 1.91217 0.00008 0.00006 -0.00085 -0.00078 1.91139 A17 1.85906 0.00010 -0.00188 0.00308 0.00119 1.86025 A18 1.93091 -0.00025 -0.00061 -0.00044 -0.00104 1.92987 A19 1.91872 0.00019 -0.00129 0.00277 0.00148 1.92019 A20 1.89993 0.00001 -0.00024 0.00038 0.00015 1.90007 A21 1.92023 0.00097 0.00037 0.00128 0.00164 1.92188 A22 1.92819 -0.00045 0.00076 -0.00026 0.00050 1.92869 A23 1.87028 -0.00058 -0.00223 0.00029 -0.00194 1.86835 A24 1.91595 -0.00049 0.00000 -0.00010 -0.00010 1.91584 A25 1.89917 -0.00093 0.00136 -0.00375 -0.00239 1.89678 A26 1.92937 0.00149 -0.00029 0.00251 0.00222 1.93159 A27 1.93664 -0.00019 0.00037 -0.00064 -0.00025 1.93638 A28 1.91573 -0.00014 0.00467 -0.00440 0.00027 1.91601 A29 1.88867 0.00035 -0.00069 0.00153 0.00083 1.88950 A30 1.91501 0.00022 -0.00099 0.00110 0.00013 1.91514 A31 1.91217 -0.00007 -0.00135 0.00092 -0.00043 1.91174 A32 1.89497 -0.00017 -0.00210 0.00156 -0.00055 1.89442 A33 1.91588 0.00001 0.00038 -0.00028 0.00009 1.91598 A34 1.93421 -0.00009 -0.00027 -0.00000 -0.00027 1.93394 A35 1.92713 0.00003 0.00029 -0.00028 0.00001 1.92714 A36 1.89987 0.00004 -0.00020 0.00035 0.00015 1.90002 A37 1.89140 0.00002 0.00022 -0.00006 0.00016 1.89156 A38 1.89454 -0.00001 -0.00042 0.00028 -0.00013 1.89440 A39 1.98120 -0.00018 -0.00085 0.00058 -0.00025 1.98095 A40 2.14684 -0.00013 -0.00232 0.00231 0.00001 2.14685 A41 2.15514 0.00031 0.00311 -0.00288 0.00025 2.15539 A42 1.92724 -0.00007 -0.00015 0.00003 -0.00012 1.92712 A43 2.11198 0.00001 -0.00002 0.00002 -0.00000 2.11198 A44 2.24352 0.00006 0.00022 -0.00011 0.00010 2.24363 A45 1.99020 0.00006 -0.00009 0.00008 -0.00001 1.99019 A46 2.08294 -0.00000 0.00050 -0.00038 0.00012 2.08306 A47 2.20998 -0.00005 -0.00042 0.00031 -0.00011 2.20987 A48 2.11727 0.00008 0.00012 -0.00008 0.00004 2.11731 A49 2.08930 -0.00007 0.00026 -0.00025 0.00000 2.08930 A50 2.07662 -0.00001 -0.00037 0.00033 -0.00004 2.07658 A51 2.10787 0.00000 0.00012 -0.00009 0.00003 2.10790 A52 2.09486 0.00003 0.00031 -0.00031 0.00000 2.09487 A53 2.08021 -0.00003 -0.00042 0.00039 -0.00004 2.08018 A54 2.09079 0.00003 0.00029 -0.00026 0.00003 2.09082 A55 2.10524 -0.00005 -0.00047 0.00041 -0.00006 2.10517 A56 2.08710 0.00002 0.00018 -0.00015 0.00003 2.08714 A57 2.09345 0.00004 0.00023 -0.00018 0.00005 2.09350 A58 2.09710 0.00004 0.00022 -0.00018 0.00004 2.09714 A59 2.09263 -0.00008 -0.00045 0.00036 -0.00009 2.09254 A60 2.09195 0.00004 0.00019 -0.00013 0.00006 2.09201 A61 2.08749 0.00001 0.00021 -0.00020 0.00001 2.08749 A62 2.10375 -0.00005 -0.00040 0.00033 -0.00007 2.10368 A63 2.10644 0.00001 0.00023 -0.00022 0.00001 2.10644 A64 2.07889 -0.00000 0.00023 -0.00024 -0.00001 2.07889 A65 2.09784 -0.00001 -0.00046 0.00045 -0.00000 2.09784 A66 2.09842 -0.00075 -0.00128 0.00056 -0.00073 2.09769 A67 2.13668 0.00075 0.00163 -0.00111 0.00052 2.13720 A68 2.04724 -0.00002 -0.00042 0.00048 0.00006 2.04730 A69 2.09484 0.00005 0.00020 -0.00020 -0.00000 2.09484 A70 2.08473 -0.00006 -0.00026 0.00016 -0.00010 2.08462 A71 2.10349 0.00002 0.00009 0.00005 0.00014 2.10362 A72 2.07445 -0.00001 -0.00011 0.00010 -0.00001 2.07444 A73 2.07671 0.00003 -0.00004 0.00009 0.00005 2.07676 A74 2.13202 -0.00002 0.00015 -0.00019 -0.00004 2.13198 A75 2.06614 -0.00000 -0.00014 0.00014 -0.00000 2.06614 A76 2.09493 0.00001 0.00015 -0.00015 0.00000 2.09493 A77 2.12212 -0.00000 -0.00002 0.00001 -0.00000 2.12211 A78 2.08174 0.00006 0.00009 -0.00004 0.00005 2.08180 A79 2.12198 -0.00001 -0.00001 0.00003 0.00002 2.12200 A80 2.07946 -0.00005 -0.00008 0.00001 -0.00007 2.07939 A81 2.08563 0.00019 0.00067 -0.00077 -0.00009 2.08554 A82 2.05315 -0.00013 -0.00085 0.00098 0.00013 2.05328 A83 2.14438 -0.00007 0.00012 -0.00019 -0.00007 2.14431 A84 3.13923 0.00004 0.00052 -0.00008 0.00045 3.13967 A85 3.14500 -0.00002 -0.00032 0.00014 -0.00018 3.14482 D1 0.00088 -0.00008 -0.00112 0.00225 0.00113 0.00201 D2 3.13888 0.00005 -0.00397 0.00637 0.00237 3.14125 D3 0.00665 0.00009 0.00141 -0.00232 -0.00091 0.00574 D4 -3.10545 0.00002 -0.00026 -0.00013 -0.00039 -3.10584 D5 1.18329 0.00032 0.00073 0.00132 0.00206 1.18535 D6 -0.93490 0.00059 -0.00001 0.00078 0.00077 -0.93413 D7 -3.03782 -0.00060 0.00127 -0.00229 -0.00102 -3.03884 D8 0.01285 -0.00005 -0.00387 0.00345 -0.00043 0.01242 D9 3.05100 -0.00007 0.01016 -0.01289 -0.00270 3.04830 D10 -0.01554 0.00004 0.00410 -0.00390 0.00020 -0.01534 D11 3.12745 0.00003 0.00063 0.00013 0.00076 3.12821 D12 -3.04146 0.00006 -0.01150 0.01420 0.00271 -3.03875 D13 0.10153 0.00004 -0.01496 0.01823 0.00327 0.10480 D14 -1.57688 -0.00025 -0.00059 -0.00345 -0.00404 -1.58092 D15 2.56602 0.00008 -0.00246 0.00086 -0.00159 2.56443 D16 0.51371 -0.00003 -0.00116 -0.00086 -0.00202 0.51169 D17 1.43843 -0.00026 0.01641 -0.02317 -0.00677 1.43166 D18 -0.70185 0.00008 0.01454 -0.01885 -0.00432 -0.70617 D19 -2.75417 -0.00003 0.01583 -0.02058 -0.00475 -2.75892 D20 -0.00657 0.00004 0.00257 -0.00203 0.00054 -0.00603 D21 3.12726 0.00003 0.00210 -0.00199 0.00012 3.12737 D22 -0.00230 -0.00001 -0.00023 -0.00019 -0.00042 -0.00272 D23 -3.13598 -0.00000 0.00024 -0.00024 0.00000 -3.13598 D24 0.01053 -0.00002 -0.00230 0.00242 0.00012 0.01064 D25 -3.13253 -0.00001 0.00133 -0.00181 -0.00047 -3.13300 D26 -0.00823 0.00005 0.00050 -0.00152 -0.00103 -0.00926 D27 3.13697 -0.00008 0.00342 -0.00568 -0.00227 3.13470 D28 0.01370 0.00002 0.00064 -0.00033 0.00030 0.01400 D29 -3.13941 -0.00001 -0.00066 0.00101 0.00035 -3.13906 D30 0.87441 0.00001 0.00417 0.00428 0.00845 0.88287 D31 2.99991 -0.00023 0.00535 0.00472 0.01008 3.00999 D32 -1.16974 0.00071 0.00586 0.00539 0.01125 -1.15850 D33 3.00386 -0.00014 0.00648 -0.00035 0.00613 3.00999 D34 -1.15383 -0.00038 0.00766 0.00009 0.00775 -1.14607 D35 0.95970 0.00056 0.00817 0.00076 0.00892 0.96863 D36 -1.18036 -0.00016 0.00496 0.00164 0.00660 -1.17377 D37 0.94513 -0.00041 0.00614 0.00208 0.00822 0.95335 D38 3.05866 0.00053 0.00665 0.00275 0.00939 3.06805 D39 -1.02460 0.00026 -0.02248 0.02691 0.00444 -1.02016 D40 1.09496 0.00032 -0.02030 0.02493 0.00461 1.09957 D41 -3.12300 0.00024 -0.02060 0.02520 0.00459 -3.11840 D42 3.13785 -0.00034 -0.02343 0.02555 0.00212 3.13998 D43 -1.02577 -0.00028 -0.02126 0.02357 0.00230 -1.02347 D44 1.03946 -0.00036 -0.02156 0.02384 0.00228 1.04174 D45 1.04260 0.00020 -0.02494 0.02868 0.00375 1.04635 D46 -3.12102 0.00026 -0.02277 0.02670 0.00392 -3.11709 D47 -1.05579 0.00017 -0.02307 0.02697 0.00390 -1.05189 D48 -0.07758 0.00037 0.03516 -0.00706 0.02809 -0.04948 D49 3.10959 0.00066 0.03688 -0.00511 0.03176 3.14134 D50 1.99815 0.00069 0.03508 -0.00741 0.02768 2.02583 D51 -1.09787 0.00098 0.03680 -0.00546 0.03134 -1.06653 D52 -2.17975 0.00041 0.03577 -0.00838 0.02740 -2.15235 D53 1.00741 0.00070 0.03749 -0.00643 0.03106 1.03847 D54 0.99821 -0.00013 0.00001 0.00007 0.00008 0.99828 D55 3.09736 -0.00013 -0.00017 0.00032 0.00015 3.09751 D56 -1.08598 -0.00018 -0.00068 0.00049 -0.00019 -1.08616 D57 -1.12178 0.00002 -0.00545 0.00527 -0.00018 -1.12196 D58 0.97737 0.00002 -0.00562 0.00552 -0.00010 0.97726 D59 3.07722 -0.00003 -0.00614 0.00570 -0.00044 3.07678 D60 3.08258 0.00014 -0.00148 0.00215 0.00067 3.08325 D61 -1.10145 0.00014 -0.00165 0.00240 0.00075 -1.10070 D62 0.99840 0.00009 -0.00217 0.00257 0.00041 0.99881 D63 2.34325 0.00012 0.00336 -0.00415 -0.00079 2.34246 D64 -0.80229 0.00027 0.00018 0.00039 0.00057 -0.80172 D65 -1.80745 -0.00006 0.00625 -0.00709 -0.00085 -1.80829 D66 1.33019 0.00009 0.00306 -0.00255 0.00051 1.33071 D67 0.28192 -0.00011 0.00277 -0.00438 -0.00162 0.28030 D68 -2.86362 0.00003 -0.00042 0.00015 -0.00026 -2.86389 D69 -0.01273 -0.00008 -0.00145 0.00201 0.00056 -0.01218 D70 3.14136 -0.00004 -0.00005 0.00056 0.00050 -3.14132 D71 3.09654 -0.00001 0.00036 -0.00038 -0.00002 3.09652 D72 -0.03255 0.00003 0.00176 -0.00183 -0.00007 -0.03263 D73 2.85155 0.00001 0.00123 -0.00150 -0.00027 2.85128 D74 -0.28955 0.00002 0.00100 -0.00119 -0.00019 -0.28974 D75 -0.30314 -0.00003 -0.00025 0.00003 -0.00022 -0.30336 D76 2.83894 -0.00002 -0.00047 0.00033 -0.00014 2.83881 D77 3.12898 0.00000 -0.00040 0.00044 0.00004 3.12902 D78 -0.03630 -0.00000 -0.00034 0.00033 -0.00000 -0.03630 D79 -0.01310 -0.00000 -0.00018 0.00014 -0.00004 -0.01314 D80 3.10480 -0.00001 -0.00012 0.00004 -0.00008 3.10472 D81 -3.13239 0.00000 0.00045 -0.00050 -0.00005 -3.13244 D82 0.00278 0.00000 0.00033 -0.00034 -0.00001 0.00277 D83 0.00969 0.00001 0.00023 -0.00021 0.00003 0.00971 D84 -3.13833 0.00001 0.00011 -0.00005 0.00007 -3.13826 D85 0.00689 0.00000 -0.00001 0.00003 0.00002 0.00691 D86 3.13739 -0.00000 0.00005 -0.00009 -0.00004 3.13735 D87 -3.11122 0.00000 -0.00008 0.00015 0.00007 -3.11115 D88 0.01929 0.00000 -0.00002 0.00003 0.00001 0.01930 D89 3.14122 -0.00000 0.00016 -0.00026 -0.00010 3.14111 D90 0.00287 0.00000 0.00015 -0.00015 0.00000 0.00287 D91 0.01060 -0.00000 0.00010 -0.00014 -0.00005 0.01055 D92 -3.12775 0.00000 0.00009 -0.00003 0.00006 -3.12769 D93 3.13861 0.00000 -0.00010 0.00019 0.00009 3.13871 D94 -0.00094 0.00000 -0.00002 0.00010 0.00008 -0.00087 D95 -0.00623 -0.00000 -0.00010 0.00008 -0.00001 -0.00625 D96 3.13740 -0.00000 -0.00002 -0.00002 -0.00003 3.13737 D97 -0.00012 -0.00000 -0.00010 0.00010 -0.00000 -0.00013 D98 -3.13522 -0.00000 0.00002 -0.00006 -0.00004 -3.13526 D99 3.13941 -0.00000 -0.00018 0.00019 0.00002 3.13943 D100 0.00431 -0.00000 -0.00006 0.00004 -0.00002 0.00429 D101 -3.09571 -0.00003 -0.00201 0.00188 -0.00013 -3.09584 D102 0.02890 0.00014 -0.00001 0.00206 0.00205 0.03095 D103 0.00259 -0.00029 -0.00359 -0.00001 -0.00360 -0.00100 D104 3.12721 -0.00011 -0.00159 0.00017 -0.00142 3.12579 D105 -0.04054 0.00044 0.00845 -0.00559 0.00285 -0.03769 D106 3.09329 -0.00006 0.00190 -0.00244 -0.00054 3.09275 D107 -3.13783 0.00074 0.01014 -0.00370 0.00644 -3.13140 D108 -0.00399 0.00025 0.00360 -0.00055 0.00305 -0.00095 D109 3.14026 0.00011 0.00101 0.00046 0.00146 -3.14146 D110 0.00082 0.00013 0.00110 0.00059 0.00169 0.00251 D111 0.01583 -0.00006 -0.00101 0.00027 -0.00074 0.01510 D112 -3.12361 -0.00005 -0.00092 0.00040 -0.00052 -3.12412 D113 3.14077 0.00011 0.00168 -0.00046 0.00122 -3.14120 D114 -0.00112 -0.00004 -0.00023 -0.00014 -0.00037 -0.00149 D115 -0.00298 0.00010 0.00159 -0.00059 0.00099 -0.00199 D116 3.13832 -0.00006 -0.00033 -0.00027 -0.00059 3.13772 D117 0.00162 -0.00014 -0.00164 0.00004 -0.00160 0.00002 D118 -3.13900 -0.00025 -0.00368 0.00142 -0.00226 -3.14126 D119 -3.13967 0.00001 0.00031 -0.00030 0.00001 -3.13966 D120 0.00290 -0.00009 -0.00174 0.00109 -0.00065 0.00225 D121 3.13587 -0.00051 -0.00740 0.00363 -0.00377 3.13209 D122 0.00189 -0.00003 -0.00099 0.00054 -0.00044 0.00145 D123 -0.00668 -0.00041 -0.00540 0.00228 -0.00313 -0.00980 D124 -3.14065 0.00007 0.00101 -0.00081 0.00020 -3.14045 Item Value Threshold Converged? Maximum Force 0.001486 0.000002 NO RMS Force 0.000248 0.000001 NO Maximum Displacement 0.120993 0.000006 NO RMS Displacement 0.020636 0.000004 NO Predicted change in Energy=-7.620304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001018 7.955188 6.676146 2 9 0 -2.062233 10.767167 2.814784 3 9 0 2.429259 9.545209 0.020796 4 8 0 1.047005 8.396644 4.455530 5 7 0 1.091968 11.115890 5.111344 6 7 0 2.060992 10.811140 5.998159 7 7 0 2.793740 12.358559 4.514877 8 7 0 -0.523877 7.364190 6.471780 9 7 0 3.812147 4.338830 11.959845 10 6 0 3.055044 11.584597 5.599582 11 6 0 1.549832 12.028637 4.231327 12 6 0 -0.153439 10.396900 5.118300 13 6 0 -0.093767 9.160354 4.176358 14 6 0 -1.386422 8.298548 4.352424 15 6 0 -1.356768 7.072080 3.433376 16 6 0 -1.512294 7.857622 5.782195 17 6 0 -2.206201 7.290247 8.044586 18 6 0 -0.887634 7.043746 7.759065 19 6 0 3.018158 4.802996 11.248658 20 6 0 0.113903 6.478273 8.669648 21 6 0 -0.092428 6.455349 10.056206 22 6 0 0.854695 5.905014 10.904975 23 6 0 2.038227 5.371230 10.375671 24 6 0 2.259676 5.399593 8.992370 25 6 0 1.303906 5.948908 8.151241 26 6 0 0.035628 9.646830 2.741955 27 6 0 1.180125 9.351909 2.002094 28 6 0 1.318673 9.843546 0.711488 29 6 0 0.347187 10.635465 0.114217 30 6 0 -0.799706 10.937539 0.842427 31 6 0 -0.935068 10.442602 2.130204 32 1 0 4.004036 11.595291 6.117369 33 1 0 0.947875 12.413283 3.420008 34 1 0 0.913909 8.010443 5.340491 35 1 0 -2.250266 8.921532 4.103209 36 1 0 -2.745357 7.093043 8.960321 37 1 0 -0.992522 6.891659 10.478941 38 1 0 0.694126 5.892136 11.978263 39 1 0 3.179230 4.988642 8.588050 40 1 0 1.467137 5.968370 7.079048 41 1 0 1.961887 8.749686 2.448257 42 1 0 0.492723 11.004256 -0.895415 43 1 0 -1.591738 11.551498 0.426375 44 1 0 -0.962557 11.066399 4.821483 45 1 0 -0.321503 10.074756 6.147724 46 1 0 -0.463690 6.478062 3.638599 47 1 0 -2.240403 6.447663 3.590391 48 1 0 -1.331556 7.381495 2.385214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868126 0.000000 3 F 8.735546 5.428909 0.000000 4 O 4.638158 4.240140 4.785049 0.000000 5 N 5.402886 3.917241 5.492638 2.797572 0.000000 6 N 5.851502 5.209298 6.121035 3.039352 1.348451 7 N 7.592100 5.385474 5.314561 4.330286 2.189984 8 N 2.554853 5.226892 7.422469 2.756609 4.305460 9 N 9.349585 12.627905 13.098078 8.968089 10.011488 10 C 7.141953 5.883011 5.972735 3.937527 2.076471 11 C 6.578781 4.079818 4.966828 3.673482 1.348027 12 C 4.061718 3.014429 5.777565 2.425149 1.438065 13 C 4.019138 2.882809 4.876728 1.400910 2.470685 14 C 2.850350 2.985822 5.905641 2.437586 3.828289 15 C 3.741523 3.812348 5.665339 2.928719 5.016401 16 C 1.739244 4.192065 7.181748 2.932677 4.224752 17 C 1.716540 6.281761 9.536957 4.968781 5.841007 18 C 2.543587 6.299957 8.782933 4.060358 5.245150 19 C 8.189913 11.511383 12.202470 7.933873 9.012739 20 C 3.982219 7.576913 9.464122 4.723306 5.926688 21 C 4.704702 8.655061 10.798870 6.036100 6.897470 22 C 6.078877 9.879281 11.584284 6.916686 7.795876 23 C 6.764416 10.153665 11.171323 6.721884 7.849182 24 C 6.290538 9.254853 9.884535 5.570979 7.007279 25 C 4.973273 7.938783 8.961247 4.440236 5.998633 26 C 5.249831 2.379387 3.625535 2.349933 2.981274 27 C 6.424917 3.629918 2.350158 2.636210 3.575869 28 C 7.602813 4.087475 1.341441 4.023080 4.585737 29 C 7.839214 3.621563 2.352108 4.934477 5.075115 30 C 6.911763 2.348020 3.611077 4.787588 4.672675 31 C 5.578616 1.358121 4.071071 3.677186 3.667340 32 H 7.914125 6.956470 6.622006 4.662304 3.118021 33 H 6.787548 3.483784 4.687749 4.149159 2.136495 34 H 4.136869 4.778718 5.740292 0.974691 3.118976 35 H 2.849114 2.258708 6.241236 3.357325 4.123356 36 H 2.454814 7.192598 10.616255 6.031129 6.761877 37 H 4.430170 8.654660 11.319131 6.534993 7.141451 38 H 6.784005 10.739310 12.622862 7.936535 8.637155 39 H 7.116968 9.705404 9.732554 5.765291 7.347606 40 H 4.906546 7.325903 7.971097 3.599427 5.523547 41 H 6.567853 4.516427 2.596894 2.234008 3.667113 42 H 8.878715 4.511052 2.591995 5.978251 6.037608 43 H 7.347050 2.557546 4.511996 5.757617 5.416730 44 H 4.156288 2.307740 6.071658 3.361525 2.075462 45 H 3.457109 3.823357 6.736940 2.748162 2.038613 46 H 4.224527 4.650853 5.555632 2.574982 5.108669 47 H 3.517535 4.392200 6.643986 3.918424 5.933830 48 H 4.639862 3.490157 4.941241 3.312747 5.220245 6 7 8 9 10 6 N 0.000000 7 N 2.265292 0.000000 8 N 4.334435 6.307121 0.000000 9 N 8.972127 10.990030 7.620549 0.000000 10 C 1.321074 1.357896 5.601896 9.670951 0.000000 11 C 2.205737 1.317786 5.574671 11.134685 2.082057 12 C 2.418563 3.591391 3.341625 9.961567 3.454941 13 C 3.269104 4.322130 2.946211 9.954191 4.221082 14 C 4.572333 5.829567 2.471574 10.028825 5.663934 15 C 5.678007 6.807586 3.164006 10.338714 6.672281 16 C 4.640935 6.356607 1.302294 8.882282 5.897818 17 C 5.898601 7.946449 2.304213 7.762772 7.218046 18 C 5.097886 7.233568 1.375539 6.859377 6.389632 19 C 8.036275 10.123275 6.474897 1.162607 8.826298 20 C 5.449931 7.682539 2.454025 5.392552 6.644558 21 C 6.330709 8.595590 3.722935 4.832101 7.488474 22 C 7.042874 9.286630 4.866505 3.508875 8.077524 23 C 6.982533 9.151091 5.077070 2.592730 7.902586 24 C 6.187861 8.292188 4.238064 3.513018 7.099147 25 C 5.371243 7.518402 2.857343 4.836226 6.429497 26 C 4.007565 4.254869 4.408524 11.287447 4.586703 27 C 4.344401 4.237662 5.180033 11.454926 4.630566 28 C 5.425510 4.792378 6.536295 12.768901 5.471719 29 C 6.130968 5.321700 7.202680 13.855413 6.190524 30 C 5.897553 5.330951 6.673419 13.726221 6.156972 31 C 4.906452 4.823025 5.338069 12.506555 5.409412 32 H 2.098696 2.148341 6.207239 9.318132 1.081112 33 H 3.233072 2.146847 6.080519 12.096680 3.142838 34 H 3.097133 4.808484 1.940280 8.105330 4.174466 35 H 5.074287 6.117567 3.319015 10.930724 6.121875 36 H 6.760151 8.841336 3.346838 7.719047 8.069279 37 H 6.690568 8.932684 4.062050 5.638693 7.887623 38 H 7.862987 10.095797 5.828536 3.483554 8.869363 39 H 6.469890 8.429413 4.882093 3.491682 7.242443 40 H 4.997340 7.012087 2.506238 5.654790 6.020986 41 H 4.106242 4.241093 4.928221 10.646569 4.377507 42 H 7.072349 6.033248 8.280044 14.856117 7.006231 43 H 6.703382 6.049762 7.431069 14.637127 6.953830 44 H 3.254469 3.984151 4.077042 10.909363 4.124935 45 H 2.498182 4.193649 2.737358 9.152522 3.739138 46 H 5.542302 6.779304 2.969134 9.596990 6.504125 47 H 6.583258 7.818950 3.476908 10.541741 7.646352 48 H 6.027041 6.806225 4.165653 11.286676 6.873172 11 12 13 14 15 11 C 0.000000 12 C 2.520003 0.000000 13 C 3.306280 1.555590 0.000000 14 C 4.748665 2.551450 1.563543 0.000000 15 C 5.801078 3.916809 2.551094 1.532890 0.000000 16 C 5.401775 2.955533 2.507596 1.501500 2.481575 17 C 7.148501 4.735850 4.787782 3.914175 4.693867 18 C 6.575357 4.330857 4.236277 3.664495 4.351146 19 C 10.178842 8.884373 8.870630 8.898160 9.239445 20 C 7.250319 5.295203 5.237016 4.919634 5.471199 21 C 8.227257 6.318422 6.472222 6.132285 6.770582 22 C 9.084028 7.394524 7.534660 7.327178 7.878921 23 C 9.072627 7.596098 7.571944 7.521763 7.912922 24 C 8.192414 6.767911 6.547976 6.574729 6.839465 25 C 7.238046 5.577384 5.297789 5.214373 5.531632 26 C 3.191245 2.499073 1.520169 2.536475 3.007685 27 C 3.503004 3.546990 2.527236 3.636041 3.698921 28 C 4.149376 4.679028 3.803559 4.791761 4.716745 29 C 4.509754 5.034718 4.344121 5.140913 5.159263 30 C 4.265614 4.358101 3.843415 4.430417 4.686695 31 C 3.620076 3.088972 2.557087 3.120729 3.638201 32 H 3.125390 4.440594 5.146691 6.560533 7.510091 33 H 1.080992 2.857077 3.498376 4.821763 5.817216 34 H 4.216696 2.623695 1.921695 2.520080 3.110238 35 H 4.910321 2.757499 2.170915 1.093820 2.160437 36 H 8.072925 5.691628 5.847307 4.953045 5.698748 37 H 8.478490 6.459663 6.758497 6.298309 7.057280 38 H 9.919874 8.250476 8.495395 8.262742 8.866427 39 H 8.437861 7.238445 6.897732 7.052743 7.175420 40 H 6.696506 5.107120 4.588114 4.583340 4.741681 41 H 3.755083 3.783787 2.716744 3.878215 3.846854 42 H 5.333884 6.078748 5.428336 6.196117 6.133601 43 H 4.957295 5.041424 4.692958 5.102715 5.400227 44 H 2.754321 1.091331 2.191801 2.839133 4.246978 45 H 3.315437 1.091667 2.185012 2.740815 4.177980 46 H 5.934179 4.200364 2.760565 2.162210 1.092045 47 H 6.776721 4.720847 3.508575 2.176179 1.093326 48 H 5.771175 4.236790 2.811522 2.171155 1.093168 16 17 18 19 20 16 C 0.000000 17 C 2.433482 0.000000 18 C 2.227243 1.371461 0.000000 19 C 7.729033 6.614108 5.696791 0.000000 20 C 3.589499 2.536314 1.466968 4.229958 0.000000 21 C 4.716943 3.035079 2.501083 3.718597 1.402013 22 C 5.971448 4.412458 3.772157 2.452169 2.423651 23 C 6.315724 5.208815 4.266684 1.430126 2.799836 24 C 5.529456 4.941349 3.758968 2.453989 2.423229 25 C 4.145667 3.759178 2.480991 3.720990 1.401813 26 C 3.852322 6.220705 5.727116 10.233387 6.721861 27 C 4.875570 7.226989 6.538040 10.467566 7.338317 28 C 6.137616 8.527508 7.897785 11.803700 8.724038 29 C 6.580278 8.977807 8.536330 12.850197 9.514834 30 C 5.864723 8.194636 7.937836 12.668794 9.054564 31 C 4.511357 6.821512 6.575603 11.427133 7.718845 32 H 6.671762 7.798373 6.880419 8.569560 6.916006 33 H 5.690906 7.588176 7.143420 11.112620 7.967344 34 H 2.470813 4.191169 3.166948 7.044290 3.751112 35 H 2.120259 4.265851 4.329911 9.786525 5.693081 36 H 3.493638 1.080809 2.212822 6.610515 2.939014 37 H 4.823139 2.749177 2.726143 4.586996 2.160696 38 H 6.864596 5.083348 4.650785 2.668272 3.409860 39 H 6.173675 5.881803 4.631419 2.671936 3.409088 40 H 3.758738 4.021571 2.676528 4.598849 2.149709 41 H 4.897025 7.128942 6.263760 9.702533 6.876050 42 H 7.649306 10.049959 9.617227 13.867659 10.588601 43 H 6.506599 8.750597 8.636199 13.561535 9.828447 44 H 3.394323 5.118043 4.981640 9.817581 6.084245 45 H 2.543084 3.860526 3.479072 8.060044 4.414110 46 H 2.756403 4.807151 4.180666 8.534758 5.064095 47 H 2.705944 4.533318 4.423025 9.434323 5.598442 48 H 3.434944 5.727287 5.402723 10.204377 6.511472 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411859 1.402082 0.000000 24 C 2.789043 2.426413 1.401202 0.000000 25 C 2.415599 2.790478 2.412680 1.386629 0.000000 26 C 7.981241 9.017037 8.975788 7.877379 6.674094 27 C 8.653217 9.552397 9.311227 8.102481 7.029065 28 C 10.039662 10.937755 10.673134 9.444957 8.397520 29 C 10.793969 11.793015 11.656296 10.483014 9.352694 30 C 10.270540 11.371817 11.398263 10.317472 9.095625 31 C 8.912335 10.039401 10.126551 9.095474 7.839591 32 H 7.662536 8.075814 7.793362 7.049475 6.580956 33 H 8.978771 9.919223 9.957943 9.053391 8.018695 34 H 5.066458 5.949775 5.795047 4.686560 3.507469 35 H 6.795328 8.062517 8.386870 7.526455 6.152658 36 H 2.940348 4.260689 5.277360 5.283858 4.284878 37 H 1.085929 2.137098 3.392316 3.874655 3.403020 38 H 2.151785 1.085309 2.155516 3.407213 3.875713 39 H 3.874333 3.407541 2.154959 1.085326 2.151685 40 H 3.396006 3.875153 3.398594 2.147656 1.084722 41 H 8.207623 8.990780 8.617639 7.357800 6.387592 42 H 11.873203 12.860113 12.694761 11.502290 10.395026 43 H 10.997831 12.151908 12.262171 11.227448 9.972328 44 H 7.030023 8.182370 8.502274 7.738978 6.512516 45 H 5.331867 6.434410 6.750335 6.050756 4.866072 46 H 6.428376 7.407208 7.271368 6.102677 4.875278 47 H 6.813268 7.960983 8.093542 7.108484 5.797607 48 H 7.825426 8.918857 8.901910 7.776850 6.499618 26 27 28 29 30 26 C 0.000000 27 C 1.394362 0.000000 28 C 2.409916 1.388007 0.000000 29 C 2.824797 2.430099 1.388400 0.000000 30 C 2.443751 2.789047 2.387780 1.391726 0.000000 31 C 1.396332 2.383289 2.729647 2.396994 1.386238 32 H 5.562210 5.471994 6.285167 7.094480 7.164746 33 H 2.990855 3.381779 3.751948 3.801279 3.446125 34 H 3.193983 3.607672 4.995174 5.875871 5.633556 35 H 2.757604 4.045676 5.009112 5.059287 4.098916 36 H 7.274873 8.302338 9.598169 10.018290 9.190534 37 H 8.277017 9.090114 10.462236 11.101280 10.453168 38 H 9.992033 10.570250 11.955915 12.781828 12.316431 39 H 8.109116 8.149193 9.437796 10.569434 10.545899 40 H 5.864355 6.107879 7.455525 8.458424 8.290155 41 H 2.145134 1.082998 2.150957 3.407515 3.871923 42 H 3.909221 3.405632 2.147459 1.084686 2.166776 43 H 3.411450 3.873539 3.386573 2.167022 1.085061 44 H 2.708502 3.934402 4.857101 4.905047 3.984471 45 H 3.451076 4.468070 5.682983 6.096290 5.396225 46 H 3.330823 3.693139 4.803257 5.510245 5.274318 47 H 4.016819 4.759974 5.699748 6.026366 5.457646 48 H 2.669869 3.215254 3.985821 4.308588 3.912609 31 32 33 34 35 31 C 0.000000 32 H 6.451428 0.000000 33 H 3.015403 4.157522 0.000000 34 H 4.431710 4.796203 4.803583 0.000000 35 H 2.817117 7.093808 4.784056 3.517520 0.000000 36 H 7.819666 8.596913 8.522910 5.228290 5.213446 37 H 9.072701 8.130994 9.169625 5.593731 6.808249 38 H 10.970199 8.822220 10.762596 6.971050 8.936619 39 H 9.400899 7.101576 9.317344 4.980923 8.066030 40 H 7.090868 6.246833 7.429342 2.738376 5.603202 41 H 3.370381 5.072497 3.923578 3.163820 4.528866 42 H 3.392406 7.864972 4.562389 6.930140 6.070253 43 H 2.136328 7.981354 4.019222 6.554835 4.568313 44 H 2.762763 5.160048 2.725432 3.623446 2.602799 45 H 4.080715 4.585110 3.810573 2.537569 3.038106 46 H 4.267908 7.231245 6.104683 2.672528 3.062395 47 H 4.449223 8.478014 6.766297 3.931262 2.526482 48 H 3.097194 7.755875 5.620098 3.764485 2.483395 36 37 38 39 40 36 H 0.000000 37 H 2.327916 0.000000 38 H 4.730771 2.468156 0.000000 39 H 6.298239 4.959884 4.299486 0.000000 40 H 4.748598 4.296703 4.960409 2.483589 0.000000 41 H 8.204242 8.756294 10.029647 7.302358 5.424456 42 H 11.086852 12.185869 13.853011 11.547339 9.481651 43 H 9.697262 11.096271 13.065208 11.508525 9.207936 44 H 6.007987 7.031087 8.985382 8.263205 6.081934 45 H 4.761972 5.416808 7.247137 6.639192 4.574823 46 H 5.822793 6.873209 8.440014 6.323472 3.978010 47 H 5.432094 7.014732 8.903734 7.515169 5.113346 48 H 6.731572 8.115620 9.917064 8.034184 5.644616 41 42 43 44 45 41 H 0.000000 42 H 4.292048 0.000000 43 H 4.956450 2.528157 0.000000 44 H 4.421734 5.899545 4.466336 0.000000 45 H 4.544858 7.150717 6.043848 1.775732 0.000000 46 H 3.529959 6.477535 6.109880 4.764548 4.387725 47 H 4.925751 6.953774 6.039941 4.947848 4.835073 48 H 3.566887 5.216793 4.614506 4.432841 4.736068 46 47 48 46 H 0.000000 47 H 1.777627 0.000000 48 H 1.772106 1.774963 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344190 0.0740118 0.0660283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0076249712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9532517384 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.013936 -0.002116 0.005216 Rot= 1.000000 0.000157 -0.000199 0.000292 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24253589 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000097691 0.000216797 0.000080781 2 9 0.000111709 -0.000059451 -0.000012898 3 9 -0.000066967 0.000020578 0.000059758 4 8 -0.000108566 0.000145602 0.000051164 5 7 -0.000201008 -0.000050907 -0.000010225 6 7 0.000093845 0.000040066 0.000080895 7 7 -0.000002301 -0.000026524 -0.000030415 8 7 0.000264115 0.000190194 -0.000061242 9 7 -0.000014675 0.000014575 -0.000015176 10 6 0.000004250 0.000019072 0.000050258 11 6 0.000104610 0.000036804 -0.000008065 12 6 0.000026876 -0.000331317 -0.000151143 13 6 0.000124272 0.000117605 0.000156006 14 6 -0.000049800 0.000149846 -0.000063789 15 6 0.000144870 0.000046299 -0.000021944 16 6 -0.000066508 -0.000225486 -0.000077179 17 6 -0.000001802 -0.000236676 -0.000004678 18 6 -0.000060748 0.000160631 0.000032003 19 6 0.000002988 -0.000011447 0.000001405 20 6 -0.000016167 -0.000022478 0.000006836 21 6 0.000008085 0.000001329 0.000009607 22 6 -0.000019008 0.000013652 -0.000056242 23 6 0.000073774 -0.000041160 0.000053670 24 6 -0.000047092 0.000021866 0.000006888 25 6 -0.000039989 0.000018241 0.000046180 26 6 -0.000068089 -0.000061995 0.000017736 27 6 0.000075297 -0.000039254 -0.000097666 28 6 0.000028258 -0.000023442 -0.000012213 29 6 0.000035306 -0.000003096 -0.000019400 30 6 -0.000032795 -0.000011382 0.000014097 31 6 -0.000138810 -0.000049978 -0.000054758 32 1 0.000012178 -0.000004418 -0.000006185 33 1 0.000029783 0.000049449 0.000026370 34 1 -0.000068102 -0.000085717 -0.000014125 35 1 -0.000080197 0.000019152 -0.000031153 36 1 -0.000023090 -0.000003938 -0.000022006 37 1 0.000013911 -0.000004468 0.000024633 38 1 -0.000028065 0.000014922 -0.000008387 39 1 -0.000009753 0.000003402 -0.000023356 40 1 0.000012237 0.000002890 -0.000030142 41 1 -0.000007615 0.000016479 0.000017073 42 1 -0.000008721 0.000004338 0.000014997 43 1 0.000007222 0.000002150 0.000012217 44 1 -0.000117194 -0.000010785 0.000046701 45 1 0.000073781 -0.000036318 0.000019841 46 1 -0.000018657 -0.000010544 0.000005432 47 1 -0.000025628 0.000012914 0.000005868 48 1 -0.000023711 0.000011930 -0.000008028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331317 RMS 0.000075909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307205 RMS 0.000068400 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 DE= -7.23D-05 DEPred=-7.62D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-02 DXNew= 1.0607D-01 2.3947D-01 Trust test= 9.49D-01 RLast= 7.98D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00271 0.00309 0.00605 0.00849 0.01016 Eigenvalues --- 0.01063 0.01170 0.01276 0.01368 0.01600 Eigenvalues --- 0.01690 0.01691 0.01767 0.01792 0.01980 Eigenvalues --- 0.02067 0.02069 0.02131 0.02139 0.02167 Eigenvalues --- 0.02174 0.02174 0.02175 0.02203 0.02210 Eigenvalues --- 0.02211 0.02215 0.02227 0.02238 0.02246 Eigenvalues --- 0.02255 0.02261 0.02343 0.02455 0.02460 Eigenvalues --- 0.02521 0.02564 0.03193 0.04545 0.04779 Eigenvalues --- 0.05168 0.05465 0.05522 0.05558 0.05667 Eigenvalues --- 0.05884 0.06928 0.08275 0.09429 0.12722 Eigenvalues --- 0.15938 0.15990 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16015 0.16388 0.17208 Eigenvalues --- 0.18801 0.19586 0.21008 0.22000 0.22414 Eigenvalues --- 0.22974 0.23118 0.23395 0.23526 0.23755 Eigenvalues --- 0.23970 0.24359 0.24664 0.24924 0.24939 Eigenvalues --- 0.24998 0.25000 0.25012 0.25452 0.25533 Eigenvalues --- 0.26145 0.26786 0.27640 0.29046 0.30216 Eigenvalues --- 0.30685 0.30947 0.33308 0.34424 0.34461 Eigenvalues --- 0.34499 0.34574 0.34697 0.34926 0.35336 Eigenvalues --- 0.35413 0.35420 0.35452 0.35494 0.35500 Eigenvalues --- 0.35661 0.35825 0.35841 0.35942 0.35992 Eigenvalues --- 0.39943 0.40803 0.40967 0.41643 0.42345 Eigenvalues --- 0.42973 0.43234 0.45350 0.45375 0.45970 Eigenvalues --- 0.46619 0.46721 0.46921 0.47129 0.47514 Eigenvalues --- 0.47703 0.48045 0.48104 0.49742 0.51842 Eigenvalues --- 0.53649 0.53889 0.54407 0.57277 0.58357 Eigenvalues --- 0.61770 0.64143 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-9.10279944D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87587 0.07559 0.01973 0.03869 -0.00988 Iteration 1 RMS(Cart)= 0.00479747 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28669 -0.00002 0.00008 -0.00021 -0.00013 3.28656 R2 3.24379 -0.00003 -0.00001 -0.00001 -0.00002 3.24377 R3 2.56648 -0.00011 0.00001 -0.00022 -0.00021 2.56627 R4 2.53496 -0.00009 0.00002 -0.00016 -0.00014 2.53482 R5 2.64734 -0.00017 0.00003 -0.00040 -0.00036 2.64697 R6 1.84190 0.00003 -0.00006 0.00027 0.00021 1.84211 R7 2.54820 0.00014 0.00001 0.00021 0.00022 2.54842 R8 2.54740 0.00011 -0.00004 0.00019 0.00015 2.54755 R9 2.71755 0.00007 -0.00004 0.00008 0.00004 2.71759 R10 2.49647 -0.00001 -0.00001 -0.00001 -0.00002 2.49645 R11 2.56605 -0.00001 -0.00000 -0.00002 -0.00002 2.56603 R12 2.49025 0.00000 -0.00001 0.00002 0.00001 2.49026 R13 2.46098 0.00005 -0.00009 0.00024 0.00015 2.46113 R14 2.59939 0.00009 -0.00001 0.00026 0.00025 2.59964 R15 2.19701 -0.00003 0.00000 -0.00002 -0.00002 2.19699 R16 2.04300 0.00001 -0.00000 0.00003 0.00002 2.04303 R17 2.04278 -0.00002 -0.00000 -0.00002 -0.00002 2.04276 R18 2.93964 -0.00025 -0.00038 -0.00034 -0.00072 2.93891 R19 2.06232 0.00007 -0.00000 0.00023 0.00022 2.06254 R20 2.06295 0.00002 0.00001 -0.00000 0.00001 2.06296 R21 2.95467 -0.00028 -0.00023 -0.00017 -0.00040 2.95427 R22 2.87270 -0.00001 -0.00003 -0.00025 -0.00029 2.87242 R23 2.89674 -0.00004 -0.00000 -0.00015 -0.00015 2.89659 R24 2.83742 -0.00008 -0.00015 0.00027 0.00011 2.83754 R25 2.06702 0.00008 0.00004 0.00009 0.00013 2.06715 R26 2.06367 -0.00001 0.00001 -0.00005 -0.00004 2.06362 R27 2.06609 0.00001 0.00001 0.00003 0.00004 2.06613 R28 2.06579 0.00001 -0.00001 0.00005 0.00005 2.06584 R29 2.59169 -0.00004 -0.00000 -0.00014 -0.00014 2.59154 R30 2.04243 -0.00001 0.00001 -0.00003 -0.00003 2.04241 R31 2.77217 -0.00004 -0.00007 0.00003 -0.00003 2.77214 R32 2.70255 -0.00002 -0.00002 -0.00001 -0.00003 2.70251 R33 2.64942 -0.00000 0.00001 -0.00002 -0.00001 2.64941 R34 2.64904 -0.00006 -0.00002 -0.00010 -0.00011 2.64893 R35 2.61870 -0.00003 0.00000 -0.00007 -0.00007 2.61863 R36 2.05211 -0.00000 0.00001 -0.00002 -0.00002 2.05209 R37 2.64955 0.00003 0.00001 0.00004 0.00005 2.64960 R38 2.05094 -0.00000 0.00001 -0.00003 -0.00002 2.05092 R39 2.64789 0.00001 0.00000 0.00000 0.00001 2.64790 R40 2.62035 -0.00003 0.00001 -0.00007 -0.00006 2.62029 R41 2.05097 -0.00000 0.00001 -0.00002 -0.00001 2.05096 R42 2.04983 0.00003 0.00002 0.00004 0.00006 2.04989 R43 2.63496 0.00005 -0.00000 0.00007 0.00007 2.63503 R44 2.63869 -0.00004 -0.00002 -0.00005 -0.00007 2.63861 R45 2.62295 -0.00004 0.00001 -0.00008 -0.00007 2.62288 R46 2.04657 -0.00001 -0.00000 0.00003 0.00002 2.04659 R47 2.62370 0.00001 0.00003 -0.00001 0.00001 2.62371 R48 2.62998 0.00002 0.00001 0.00004 0.00005 2.63003 R49 2.04976 -0.00001 0.00000 -0.00004 -0.00004 2.04972 R50 2.61961 -0.00004 0.00000 -0.00008 -0.00007 2.61954 R51 2.05047 -0.00001 0.00001 -0.00003 -0.00003 2.05044 A1 1.56248 0.00001 -0.00010 0.00029 0.00019 1.56267 A2 1.86058 -0.00004 0.00005 -0.00065 -0.00061 1.85997 A3 1.91587 -0.00011 0.00004 -0.00030 -0.00026 1.91561 A4 2.10154 -0.00010 0.00002 -0.00025 -0.00022 2.10132 A5 2.25989 0.00021 0.00007 0.00050 0.00058 2.26047 A6 1.78237 0.00006 -0.00005 0.00025 0.00020 1.78257 A7 1.78322 0.00004 -0.00001 0.00008 0.00007 1.78329 A8 1.96395 -0.00013 -0.00013 0.00003 -0.00010 1.96384 A9 2.01519 -0.00001 0.00003 -0.00013 -0.00010 2.01509 A10 2.11975 0.00001 -0.00002 0.00010 0.00008 2.11983 A11 2.14821 0.00000 -0.00000 0.00002 0.00002 2.14823 A12 1.92801 0.00003 -0.00001 0.00012 0.00011 1.92812 A13 2.14332 0.00003 0.00002 0.00013 0.00015 2.14347 A14 2.21186 -0.00006 -0.00002 -0.00024 -0.00026 2.21160 A15 1.94044 0.00020 -0.00018 0.00080 0.00062 1.94106 A16 1.91139 0.00003 0.00000 0.00081 0.00081 1.91220 A17 1.86025 -0.00013 0.00006 -0.00107 -0.00100 1.85924 A18 1.92987 -0.00005 0.00010 -0.00000 0.00010 1.92996 A19 1.92019 -0.00007 -0.00005 -0.00036 -0.00041 1.91978 A20 1.90007 0.00003 0.00006 -0.00022 -0.00016 1.89992 A21 1.92188 -0.00007 -0.00010 0.00015 0.00005 1.92193 A22 1.92869 0.00008 -0.00007 0.00020 0.00013 1.92882 A23 1.86835 -0.00001 0.00031 -0.00064 -0.00033 1.86802 A24 1.91584 -0.00017 -0.00020 -0.00053 -0.00073 1.91512 A25 1.89678 0.00031 0.00028 0.00118 0.00146 1.89825 A26 1.93159 -0.00014 -0.00020 -0.00035 -0.00055 1.93104 A27 1.93638 0.00000 0.00000 -0.00054 -0.00054 1.93585 A28 1.91601 -0.00028 -0.00046 -0.00036 -0.00082 1.91518 A29 1.88950 0.00012 0.00019 0.00055 0.00074 1.89025 A30 1.91514 0.00020 -0.00012 0.00069 0.00057 1.91571 A31 1.91174 -0.00007 0.00016 -0.00032 -0.00016 1.91157 A32 1.89442 0.00003 0.00024 -0.00001 0.00023 1.89464 A33 1.91598 0.00003 0.00001 0.00019 0.00020 1.91618 A34 1.93394 -0.00004 -0.00004 -0.00022 -0.00027 1.93367 A35 1.92714 -0.00001 0.00004 -0.00016 -0.00013 1.92702 A36 1.90002 0.00001 -0.00004 0.00014 0.00011 1.90013 A37 1.89156 0.00001 0.00003 0.00019 0.00023 1.89178 A38 1.89440 0.00001 0.00000 -0.00014 -0.00014 1.89427 A39 1.98095 0.00006 0.00014 -0.00022 -0.00009 1.98086 A40 2.14685 0.00003 -0.00005 0.00012 0.00007 2.14691 A41 2.15539 -0.00009 -0.00009 0.00012 0.00002 2.15541 A42 1.92712 -0.00002 0.00002 -0.00018 -0.00016 1.92696 A43 2.11198 -0.00001 -0.00002 0.00002 0.00000 2.11198 A44 2.24363 0.00004 0.00001 0.00022 0.00024 2.24386 A45 1.99019 0.00008 0.00007 0.00007 0.00013 1.99032 A46 2.08306 -0.00002 -0.00005 0.00013 0.00008 2.08314 A47 2.20987 -0.00006 -0.00002 -0.00021 -0.00023 2.20964 A48 2.11731 0.00006 0.00004 0.00012 0.00016 2.11747 A49 2.08930 -0.00005 -0.00004 -0.00006 -0.00010 2.08920 A50 2.07658 -0.00000 0.00000 -0.00006 -0.00006 2.07652 A51 2.10790 -0.00001 -0.00001 0.00000 -0.00001 2.10789 A52 2.09487 0.00003 0.00004 0.00012 0.00016 2.09503 A53 2.08018 -0.00003 -0.00003 -0.00012 -0.00015 2.08002 A54 2.09082 0.00003 0.00002 0.00011 0.00013 2.09095 A55 2.10517 -0.00005 -0.00004 -0.00020 -0.00024 2.10493 A56 2.08714 0.00002 0.00002 0.00010 0.00012 2.08725 A57 2.09350 0.00004 0.00001 0.00012 0.00013 2.09363 A58 2.09714 0.00002 0.00001 0.00007 0.00008 2.09722 A59 2.09254 -0.00006 -0.00002 -0.00018 -0.00021 2.09233 A60 2.09201 0.00002 0.00001 0.00009 0.00010 2.09211 A61 2.08749 0.00001 0.00003 0.00007 0.00010 2.08759 A62 2.10368 -0.00004 -0.00003 -0.00016 -0.00019 2.10348 A63 2.10644 0.00001 0.00001 0.00004 0.00005 2.10649 A64 2.07889 -0.00000 0.00000 0.00005 0.00006 2.07895 A65 2.09784 -0.00001 -0.00001 -0.00010 -0.00011 2.09773 A66 2.09769 0.00007 0.00013 -0.00020 -0.00007 2.09762 A67 2.13720 -0.00008 -0.00013 0.00018 0.00005 2.13725 A68 2.04730 0.00001 0.00002 0.00006 0.00009 2.04739 A69 2.09484 -0.00003 -0.00003 -0.00009 -0.00012 2.09472 A70 2.08462 -0.00000 0.00002 -0.00013 -0.00010 2.08452 A71 2.10362 0.00003 0.00000 0.00022 0.00022 2.10384 A72 2.07444 -0.00003 -0.00002 -0.00007 -0.00008 2.07436 A73 2.07676 0.00001 0.00001 0.00002 0.00003 2.07679 A74 2.13198 0.00002 0.00001 0.00004 0.00005 2.13203 A75 2.06614 -0.00000 0.00000 0.00002 0.00002 2.06616 A76 2.09493 0.00001 0.00001 0.00004 0.00005 2.09498 A77 2.12211 -0.00001 -0.00001 -0.00006 -0.00007 2.12205 A78 2.08180 -0.00002 -0.00001 -0.00005 -0.00006 2.08174 A79 2.12200 0.00002 0.00002 0.00005 0.00008 2.12207 A80 2.07939 0.00000 -0.00001 -0.00001 -0.00001 2.07937 A81 2.08554 -0.00009 -0.00005 -0.00017 -0.00022 2.08532 A82 2.05328 0.00006 0.00005 0.00014 0.00019 2.05347 A83 2.14431 0.00003 0.00001 0.00001 0.00002 2.14433 A84 3.13967 0.00000 -0.00003 0.00021 0.00018 3.13986 A85 3.14482 -0.00001 -0.00000 -0.00035 -0.00035 3.14447 D1 0.00201 -0.00014 -0.00053 -0.00415 -0.00469 -0.00268 D2 3.14125 -0.00003 -0.00006 0.00075 0.00069 -3.14125 D3 0.00574 0.00013 0.00046 0.00397 0.00444 0.01018 D4 -3.10584 0.00005 0.00008 0.00168 0.00177 -3.10407 D5 1.18535 -0.00012 0.00003 0.00116 0.00118 1.18653 D6 -0.93413 0.00009 0.00039 0.00158 0.00198 -0.93215 D7 -3.03884 0.00021 0.00049 0.00228 0.00277 -3.03607 D8 0.01242 -0.00002 0.00002 -0.00133 -0.00131 0.01111 D9 3.04830 0.00002 0.00133 -0.00170 -0.00037 3.04793 D10 -0.01534 0.00002 0.00005 0.00142 0.00147 -0.01387 D11 3.12821 0.00003 -0.00032 0.00157 0.00125 3.12946 D12 -3.03875 0.00001 -0.00141 0.00190 0.00049 -3.03826 D13 0.10480 0.00002 -0.00177 0.00204 0.00027 0.10507 D14 -1.58092 0.00003 0.00008 -0.00142 -0.00134 -1.58226 D15 2.56443 -0.00005 0.00007 -0.00250 -0.00243 2.56200 D16 0.51169 -0.00003 -0.00004 -0.00207 -0.00211 0.50958 D17 1.43166 0.00005 0.00167 -0.00193 -0.00026 1.43140 D18 -0.70617 -0.00004 0.00166 -0.00301 -0.00135 -0.70753 D19 -2.75892 -0.00001 0.00155 -0.00258 -0.00103 -2.75994 D20 -0.00603 0.00000 -0.00008 0.00087 0.00079 -0.00525 D21 3.12737 0.00002 0.00013 0.00067 0.00079 3.12817 D22 -0.00272 0.00001 0.00011 -0.00006 0.00005 -0.00267 D23 -3.13598 -0.00000 -0.00010 0.00015 0.00004 -3.13594 D24 0.01064 -0.00002 -0.00009 -0.00081 -0.00090 0.00974 D25 -3.13300 -0.00002 0.00029 -0.00096 -0.00067 -3.13367 D26 -0.00926 0.00011 0.00045 0.00312 0.00357 -0.00569 D27 3.13470 -0.00001 -0.00003 -0.00181 -0.00183 3.13287 D28 0.01400 -0.00000 -0.00008 0.00005 -0.00003 0.01397 D29 -3.13906 -0.00004 -0.00020 -0.00145 -0.00165 -3.14071 D30 0.88287 -0.00002 0.00069 -0.00163 -0.00094 0.88192 D31 3.00999 -0.00008 0.00040 -0.00163 -0.00123 3.00876 D32 -1.15850 -0.00016 0.00021 -0.00164 -0.00143 -1.15992 D33 3.00999 0.00011 0.00064 -0.00006 0.00058 3.01057 D34 -1.14607 0.00006 0.00035 -0.00006 0.00029 -1.14578 D35 0.96863 -0.00002 0.00016 -0.00007 0.00009 0.96872 D36 -1.17377 0.00006 0.00075 -0.00057 0.00017 -1.17360 D37 0.95335 0.00001 0.00046 -0.00057 -0.00011 0.95325 D38 3.06805 -0.00007 0.00027 -0.00058 -0.00031 3.06774 D39 -1.02016 -0.00005 -0.00053 0.00010 -0.00043 -1.02059 D40 1.09957 0.00002 -0.00098 0.00036 -0.00062 1.09896 D41 -3.11840 -0.00004 -0.00085 0.00047 -0.00038 -3.11878 D42 3.13998 0.00010 -0.00022 0.00012 -0.00010 3.13988 D43 -1.02347 0.00016 -0.00067 0.00039 -0.00028 -1.02375 D44 1.04174 0.00011 -0.00054 0.00050 -0.00004 1.04169 D45 1.04635 -0.00009 -0.00032 -0.00079 -0.00110 1.04525 D46 -3.11709 -0.00002 -0.00077 -0.00052 -0.00129 -3.11838 D47 -1.05189 -0.00008 -0.00064 -0.00041 -0.00105 -1.05293 D48 -0.04948 -0.00005 -0.00169 0.00012 -0.00157 -0.05105 D49 3.14134 -0.00009 -0.00227 -0.00087 -0.00314 3.13820 D50 2.02583 0.00003 -0.00149 0.00058 -0.00091 2.02492 D51 -1.06653 -0.00001 -0.00207 -0.00041 -0.00248 -1.06901 D52 -2.15235 -0.00006 -0.00168 0.00047 -0.00121 -2.15356 D53 1.03847 -0.00011 -0.00226 -0.00052 -0.00278 1.03569 D54 0.99828 -0.00010 -0.00060 0.00117 0.00057 0.99885 D55 3.09751 -0.00010 -0.00067 0.00133 0.00067 3.09818 D56 -1.08616 -0.00012 -0.00067 0.00091 0.00024 -1.08592 D57 -1.12196 0.00012 0.00006 0.00152 0.00157 -1.12039 D58 0.97726 0.00012 -0.00001 0.00168 0.00167 0.97894 D59 3.07678 0.00010 -0.00001 0.00126 0.00125 3.07802 D60 3.08325 0.00001 -0.00026 0.00131 0.00105 3.08431 D61 -1.10070 0.00001 -0.00032 0.00147 0.00115 -1.09955 D62 0.99881 -0.00002 -0.00033 0.00105 0.00072 0.99953 D63 2.34246 -0.00002 0.00097 -0.00179 -0.00082 2.34164 D64 -0.80172 0.00010 0.00149 0.00360 0.00508 -0.79664 D65 -1.80829 -0.00007 0.00060 -0.00225 -0.00166 -1.80995 D66 1.33071 0.00006 0.00112 0.00313 0.00425 1.33496 D67 0.28030 -0.00002 0.00087 -0.00225 -0.00138 0.27891 D68 -2.86389 0.00010 0.00138 0.00314 0.00453 -2.85936 D69 -0.01218 -0.00010 -0.00033 -0.00316 -0.00349 -0.01567 D70 -3.14132 -0.00006 -0.00019 -0.00154 -0.00173 3.14013 D71 3.09652 -0.00001 0.00009 -0.00066 -0.00056 3.09595 D72 -0.03263 0.00003 0.00023 0.00097 0.00119 -0.03144 D73 2.85128 0.00001 0.00020 0.00001 0.00020 2.85148 D74 -0.28974 0.00001 0.00021 -0.00007 0.00013 -0.28961 D75 -0.30336 -0.00003 0.00006 -0.00169 -0.00163 -0.30500 D76 2.83881 -0.00003 0.00007 -0.00178 -0.00170 2.83710 D77 3.12902 -0.00001 -0.00004 -0.00016 -0.00020 3.12883 D78 -0.03630 -0.00001 -0.00003 -0.00020 -0.00023 -0.03654 D79 -0.01314 -0.00000 -0.00006 -0.00007 -0.00013 -0.01327 D80 3.10472 -0.00000 -0.00004 -0.00012 -0.00016 3.10456 D81 -3.13244 0.00001 0.00005 0.00021 0.00026 -3.13218 D82 0.00277 0.00000 0.00006 0.00002 0.00008 0.00285 D83 0.00971 0.00001 0.00006 0.00013 0.00019 0.00990 D84 -3.13826 0.00000 0.00008 -0.00006 0.00001 -3.13825 D85 0.00691 -0.00000 0.00001 -0.00003 -0.00002 0.00689 D86 3.13735 0.00000 0.00002 -0.00001 0.00000 3.13735 D87 -3.11115 -0.00000 -0.00000 0.00001 0.00001 -3.11114 D88 0.01930 0.00000 0.00000 0.00003 0.00003 0.01933 D89 3.14111 0.00000 0.00001 0.00005 0.00006 3.14117 D90 0.00287 0.00000 0.00002 0.00009 0.00011 0.00298 D91 0.01055 0.00000 0.00001 0.00003 0.00004 0.01059 D92 -3.12769 0.00000 0.00002 0.00007 0.00009 -3.12760 D93 3.13871 0.00000 -0.00001 0.00001 0.00001 3.13871 D94 -0.00087 0.00000 -0.00001 0.00008 0.00007 -0.00080 D95 -0.00625 -0.00000 -0.00002 -0.00003 -0.00005 -0.00629 D96 3.13737 0.00000 -0.00002 0.00004 0.00001 3.13738 D97 -0.00013 -0.00000 -0.00002 -0.00008 -0.00010 -0.00023 D98 -3.13526 -0.00000 -0.00004 0.00012 0.00007 -3.13519 D99 3.13943 -0.00000 -0.00002 -0.00015 -0.00017 3.13926 D100 0.00429 -0.00000 -0.00004 0.00005 0.00001 0.00430 D101 -3.09584 -0.00002 -0.00041 -0.00075 -0.00116 -3.09700 D102 0.03095 -0.00003 -0.00045 -0.00077 -0.00122 0.02973 D103 -0.00100 0.00002 0.00014 0.00020 0.00034 -0.00067 D104 3.12579 0.00001 0.00010 0.00017 0.00027 3.12606 D105 -0.03769 0.00002 0.00020 0.00200 0.00220 -0.03549 D106 3.09275 0.00002 0.00053 0.00059 0.00112 3.09388 D107 -3.13140 -0.00002 -0.00037 0.00105 0.00068 -3.13072 D108 -0.00095 -0.00002 -0.00004 -0.00037 -0.00040 -0.00135 D109 -3.14146 -0.00001 -0.00010 -0.00021 -0.00031 3.14142 D110 0.00251 -0.00001 -0.00014 0.00003 -0.00012 0.00239 D111 0.01510 -0.00000 -0.00006 -0.00018 -0.00024 0.01486 D112 -3.12412 0.00001 -0.00010 0.00006 -0.00004 -3.12417 D113 -3.14120 -0.00000 -0.00001 0.00014 0.00013 -3.14107 D114 -0.00149 0.00000 0.00005 -0.00008 -0.00003 -0.00152 D115 -0.00199 -0.00001 0.00003 -0.00009 -0.00006 -0.00205 D116 3.13772 -0.00000 0.00009 -0.00032 -0.00023 3.13750 D117 0.00002 0.00001 0.00007 -0.00007 0.00001 0.00003 D118 -3.14126 0.00000 0.00006 -0.00041 -0.00035 3.14158 D119 -3.13966 0.00001 0.00001 0.00016 0.00017 -3.13949 D120 0.00225 -0.00000 0.00000 -0.00018 -0.00018 0.00207 D121 3.13209 0.00000 0.00025 -0.00109 -0.00083 3.13126 D122 0.00145 0.00001 -0.00007 0.00031 0.00023 0.00169 D123 -0.00980 0.00001 0.00026 -0.00075 -0.00049 -0.01029 D124 -3.14045 0.00001 -0.00006 0.00064 0.00058 -3.13987 Item Value Threshold Converged? Maximum Force 0.000307 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.023243 0.000006 NO RMS Displacement 0.004797 0.000004 NO Predicted change in Energy=-4.544539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001463 7.956427 6.675691 2 9 0 -2.063019 10.765566 2.813462 3 9 0 2.429654 9.544217 0.021541 4 8 0 1.044589 8.394225 4.454243 5 7 0 1.092337 11.111795 5.116241 6 7 0 2.058786 10.804942 6.005316 7 7 0 2.797542 12.352827 4.525639 8 7 0 -0.524257 7.366483 6.469911 9 7 0 3.816335 4.345596 11.956969 10 6 0 3.055161 11.577011 5.609888 11 6 0 1.553591 12.025676 4.239055 12 6 0 -0.153939 10.394241 5.119614 13 6 0 -0.095014 9.159584 4.175782 14 6 0 -1.388725 8.299493 4.350586 15 6 0 -1.360130 7.074651 3.429470 16 6 0 -1.514002 7.856976 5.779980 17 6 0 -2.206469 7.289181 8.042893 18 6 0 -0.887357 7.045897 7.757488 19 6 0 3.021468 4.808843 11.246179 20 6 0 0.114918 6.481609 8.667964 21 6 0 -0.090995 6.458465 10.054573 22 6 0 0.856861 5.908998 10.903027 23 6 0 2.040796 5.376248 10.373514 24 6 0 2.261761 5.404998 8.990139 25 6 0 1.305303 5.953500 8.149315 26 6 0 0.035121 9.646283 2.741682 27 6 0 1.180047 9.351395 2.002405 28 6 0 1.318597 9.842153 0.711506 29 6 0 0.346758 10.632961 0.113319 30 6 0 -0.800631 10.934779 0.840904 31 6 0 -0.936036 10.440674 2.128955 32 1 0 4.003100 11.585271 6.129668 33 1 0 0.954112 12.413110 3.427243 34 1 0 0.909512 8.005941 5.338114 35 1 0 -2.252228 8.923488 4.102417 36 1 0 -2.745407 7.090807 8.958487 37 1 0 -0.991294 6.893916 10.477736 38 1 0 0.696389 5.896064 11.976320 39 1 0 3.181498 4.994928 8.585358 40 1 0 1.468333 5.973093 7.077061 41 1 0 1.961966 8.749988 2.449417 42 1 0 0.492408 11.001265 -0.896453 43 1 0 -1.592827 11.548127 0.424304 44 1 0 -0.962585 11.064973 4.823863 45 1 0 -0.322829 10.070037 6.148261 46 1 0 -0.468106 6.478899 3.634127 47 1 0 -2.244905 6.451419 3.584908 48 1 0 -1.334083 7.385993 2.381873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.867109 0.000000 3 F 8.734748 5.428685 0.000000 4 O 4.636489 4.239416 4.784322 0.000000 5 N 5.398837 3.921599 5.495606 2.797446 0.000000 6 N 5.845474 5.213325 6.126381 3.040721 1.348568 7 N 7.588117 5.392216 5.320764 4.329950 2.190136 8 N 2.554785 5.224095 7.419541 2.753261 4.298042 9 N 9.349458 12.624838 13.092096 8.964645 9.999858 10 C 7.136334 5.888481 5.979393 3.938025 2.076726 11 C 6.576055 4.086570 4.971172 3.673259 1.348106 12 C 4.058658 3.016754 5.778221 2.424716 1.438089 13 C 4.018032 2.882384 4.876434 1.400717 2.470909 14 C 2.850391 2.983109 5.905082 2.437362 3.827655 15 C 3.742920 3.807410 5.663497 2.928158 5.015807 16 C 1.739175 4.190650 7.180448 2.931314 4.222251 17 C 1.716530 6.281145 9.535246 4.966780 5.836076 18 C 2.543382 6.297738 8.780037 4.057318 5.237070 19 C 8.189771 11.508487 12.196988 7.930537 9.001383 20 C 3.981969 7.574357 9.460349 4.719939 5.916815 21 C 4.704419 8.652958 10.795243 6.033275 6.887733 22 C 6.078569 9.876893 11.579950 6.913640 7.785335 23 C 6.764288 10.150883 11.166312 6.718510 7.838047 24 C 6.290309 9.251526 9.879123 5.566986 6.995868 25 C 4.973080 7.935547 8.956457 4.436064 5.987729 26 C 5.249084 2.379105 3.625379 2.349370 2.983951 27 C 6.424217 3.629761 2.350005 2.635533 3.578082 28 C 7.601999 4.087326 1.341367 4.022394 4.589648 29 C 7.838313 3.621517 2.352071 4.933815 5.080787 30 C 6.910787 2.348029 3.611060 4.787010 4.679013 31 C 5.577659 1.358012 4.070958 3.676655 3.672680 32 H 7.907627 6.961820 6.629544 4.662898 3.118294 33 H 6.786827 3.492020 4.691117 4.149018 2.136643 34 H 4.133678 4.777587 5.739606 0.974801 3.119132 35 H 2.849263 2.256204 6.241704 3.357514 4.123426 36 H 2.454796 7.192416 10.614589 6.029194 6.757180 37 H 4.430040 8.653286 11.316315 6.532856 7.132857 38 H 6.783500 10.737054 12.618636 7.933706 8.626778 39 H 7.116623 9.701547 9.726267 5.760878 7.335900 40 H 4.906504 7.322330 7.966017 3.594525 5.512934 41 H 6.567097 4.516148 2.596944 2.233266 3.666924 42 H 8.877812 4.511013 2.592030 5.977584 6.043561 43 H 7.346047 2.557647 4.512008 5.757036 5.423538 44 H 4.153234 2.311343 6.073078 3.361288 2.076146 45 H 3.452624 3.825298 6.737161 2.747339 2.037896 46 H 4.225174 4.646801 5.553735 2.574745 5.108363 47 H 3.519995 4.386352 6.641874 3.918036 5.933066 48 H 4.641381 3.484126 4.939111 3.311997 5.219759 6 7 8 9 10 6 N 0.000000 7 N 2.265205 0.000000 8 N 4.325617 6.299061 0.000000 9 N 8.957360 10.971707 7.620650 0.000000 10 C 1.321066 1.357886 5.592890 9.651848 0.000000 11 C 2.205696 1.317791 5.567967 11.120694 2.082114 12 C 2.418532 3.591672 3.335829 9.954827 3.455088 13 C 3.270054 4.322740 2.943210 9.950879 4.221873 14 C 4.571733 5.829665 2.471710 10.029108 5.663575 15 C 5.677944 6.807860 3.166722 10.342232 6.672350 16 C 4.637466 6.354169 1.302375 8.882424 5.894475 17 C 5.891069 7.940511 2.304362 7.762657 7.210391 18 C 5.087267 7.224046 1.375671 6.859445 6.378607 19 C 8.021634 10.105815 6.475062 1.162597 8.807781 20 C 5.436867 7.669845 2.454177 5.392642 6.630231 21 C 6.317428 8.582322 3.723173 4.832241 7.473488 22 C 7.028688 9.271475 4.866649 3.509060 8.060782 23 C 6.967940 9.134712 5.077268 2.592704 7.884829 24 C 6.173310 8.275938 4.238026 3.512992 7.081618 25 C 5.357327 7.503945 2.857308 4.836203 6.413623 26 C 4.011112 4.258973 4.405688 11.283456 4.590747 27 C 4.348365 4.241649 5.177174 11.449951 4.635014 28 C 5.431323 4.799830 6.533320 12.763669 5.479008 29 C 6.138098 5.332246 7.199639 13.850666 6.199915 30 C 5.904598 5.341814 6.670445 13.722266 6.166263 31 C 4.912008 4.831151 5.335177 12.502994 5.416438 32 H 2.098746 2.148354 6.197654 9.295440 1.081124 33 H 3.233106 2.146705 6.075512 12.084425 3.142835 34 H 3.098451 4.808346 1.935347 8.102900 4.174950 35 H 5.074026 6.118795 3.318912 10.930624 6.122256 36 H 6.752503 8.835343 3.347016 7.719037 8.061373 37 H 6.678446 8.920899 4.062524 5.638737 7.874078 38 H 7.848955 10.080539 5.828606 3.484020 8.852593 39 H 6.455491 8.412337 4.881805 3.491763 7.224486 40 H 4.984379 6.998396 2.506109 5.654676 6.006206 41 H 4.108117 4.241383 4.925420 10.641000 4.379008 42 H 7.080008 6.044786 8.276990 14.851157 7.016528 43 H 6.710760 6.061669 7.428146 14.633449 6.963828 44 H 3.254556 3.985732 4.071908 10.902720 4.125809 45 H 2.496519 4.192940 2.730062 9.145654 3.737864 46 H 5.542777 6.779549 2.971974 9.600891 6.504444 47 H 6.582803 7.819071 3.481553 10.548200 7.646106 48 H 6.027447 6.807018 4.167523 11.289520 6.873876 11 12 13 14 15 11 C 0.000000 12 C 2.520441 0.000000 13 C 3.307021 1.555206 0.000000 14 C 4.749116 2.550308 1.563330 0.000000 15 C 5.801538 3.915503 2.550382 1.532811 0.000000 16 C 5.400244 2.953569 2.506744 1.501560 2.482057 17 C 7.144342 4.732846 4.786564 3.914405 4.695315 18 C 6.567785 4.325238 4.233686 3.664676 4.353858 19 C 10.165488 8.877763 8.867464 8.898519 9.243010 20 C 7.240283 5.288833 5.234053 4.919898 5.474421 21 C 8.216979 6.312536 6.469640 6.132614 6.773653 22 C 9.072360 7.388300 7.531813 7.327456 7.882122 23 C 9.060014 7.589504 7.568830 7.522143 7.916477 24 C 8.179712 6.760851 6.544412 6.574922 6.843016 25 C 7.226556 5.570337 5.294225 5.214577 5.535201 26 C 3.195214 2.499950 1.520018 2.535696 3.005506 27 C 3.506268 3.547398 2.527081 3.635800 3.697645 28 C 4.155309 4.680233 3.803341 4.790855 4.714019 29 C 4.518606 5.036932 4.343917 5.139203 5.154793 30 C 4.275493 4.360935 3.843257 4.428143 4.681271 31 C 3.628084 3.091581 2.556954 3.118530 3.633361 32 H 3.125456 4.440691 5.147443 6.559974 7.510060 33 H 1.080980 2.857924 3.499487 4.823204 5.818494 34 H 4.216758 2.623480 1.921193 2.518587 3.108295 35 H 4.911873 2.756922 2.171335 1.093890 2.160300 36 H 8.068913 5.689053 5.846254 4.953207 5.699937 37 H 8.469507 6.454681 6.756566 6.298854 7.060223 38 H 9.908189 8.244456 8.492659 8.262928 8.869440 39 H 8.424480 7.231120 6.893784 7.052686 7.178775 40 H 6.685455 5.099991 4.584233 4.583512 4.745371 41 H 3.754958 3.782932 2.716482 3.878727 3.847542 42 H 5.343124 6.081062 5.428114 6.194324 6.128932 43 H 4.967929 5.044580 4.692778 5.100095 5.394178 44 H 2.756101 1.091448 2.191619 2.837863 4.245591 45 H 3.315199 1.091671 2.184375 2.739087 4.176141 46 H 5.934639 4.199437 2.760192 2.162271 1.092022 47 H 6.777081 4.719461 3.507895 2.175933 1.093346 48 H 5.771867 4.235271 2.810521 2.171013 1.093193 16 17 18 19 20 16 C 0.000000 17 C 2.433655 0.000000 18 C 2.227345 1.371385 0.000000 19 C 7.729226 6.613959 5.696867 0.000000 20 C 3.589633 2.536085 1.466951 4.230056 0.000000 21 C 4.717300 3.035156 2.501174 3.718684 1.402006 22 C 5.971702 4.412399 3.772169 2.452268 2.423607 23 C 6.315944 5.208681 4.266779 1.430109 2.799951 24 C 5.529348 4.940900 3.758846 2.454033 2.423184 25 C 4.145533 3.758712 2.480851 3.721026 1.401753 26 C 3.851319 6.219605 5.724621 10.229642 6.718805 27 C 4.874552 7.225559 6.535324 10.462933 7.334837 28 C 6.136283 8.526018 7.895007 11.798869 8.720511 29 C 6.578721 8.976524 8.533662 12.845816 9.511541 30 C 5.863126 8.193620 7.935367 12.665121 9.051619 31 C 4.509937 6.820599 6.573223 11.423797 7.716044 32 H 6.667900 7.789452 6.868209 8.547647 6.899875 33 H 5.690810 7.586049 7.137857 11.101108 7.959404 34 H 2.467966 4.187949 3.162878 7.041806 3.747382 35 H 2.120529 4.266193 4.329869 9.786497 5.693011 36 H 3.493749 1.080796 2.212864 6.610427 2.938876 37 H 4.823859 2.749790 2.726472 4.586970 2.160782 38 H 6.864810 5.083227 4.650689 2.668549 3.409720 39 H 6.173264 5.881161 4.631137 2.672117 3.408952 40 H 3.758424 4.021080 2.676409 4.598832 2.149718 41 H 4.896169 7.127186 6.260845 9.697329 6.872223 42 H 7.647679 10.048652 9.614540 13.863108 10.585266 43 H 6.504927 8.749747 8.633849 13.558121 9.825677 44 H 3.392561 5.115272 4.976423 9.811116 6.078269 45 H 2.540111 3.856279 3.471847 8.053152 4.406511 46 H 2.756389 4.807877 4.183224 8.538709 5.067488 47 H 2.707056 4.536183 4.427952 9.440753 5.604207 48 H 3.435306 5.728662 5.404855 10.207274 6.514019 21 22 23 24 25 21 C 0.000000 22 C 1.385720 0.000000 23 C 2.411939 1.402109 0.000000 24 C 2.788955 2.426294 1.401206 0.000000 25 C 2.415502 2.790343 2.412723 1.386596 0.000000 26 C 7.978500 9.013884 8.972223 7.873350 6.670270 27 C 8.649971 9.548592 9.306887 8.097689 7.024662 28 C 10.036393 10.933893 10.668658 9.440003 8.393020 29 C 10.791041 11.789565 11.652227 10.478395 9.348443 30 C 10.268040 11.368908 11.394807 10.313425 9.091807 31 C 8.909966 10.036678 10.123373 9.091742 7.836011 32 H 7.645301 8.056293 7.772569 7.029248 6.563073 33 H 8.970593 9.909605 9.947311 9.042643 8.009236 34 H 5.063663 5.947117 5.792266 4.683029 3.503143 35 H 6.795250 8.062375 8.386872 7.526333 6.152580 36 H 2.940606 4.260780 5.277286 5.283435 4.284447 37 H 1.085920 2.136963 3.392307 3.874556 3.402982 38 H 2.151599 1.085300 2.155604 3.407171 3.875570 39 H 3.874242 3.407500 2.155020 1.085322 2.151535 40 H 3.395978 3.875052 3.398609 2.147586 1.084754 41 H 8.203909 8.986434 8.612760 7.352542 6.382819 42 H 11.870230 12.856584 12.690566 11.497543 10.390700 43 H 10.995555 12.149254 12.258959 11.223609 9.968691 44 H 7.024237 8.176228 8.495912 7.732372 6.506082 45 H 5.325079 6.427574 6.743229 6.043092 4.858076 46 H 6.431544 7.410616 7.275284 6.106742 4.879338 47 H 6.818793 7.966809 8.099901 7.114882 5.803939 48 H 7.827892 8.921424 8.904785 7.779691 6.502444 26 27 28 29 30 26 C 0.000000 27 C 1.394397 0.000000 28 C 2.409832 1.387970 0.000000 29 C 2.824702 2.430108 1.388407 0.000000 30 C 2.443698 2.789135 2.387824 1.391753 0.000000 31 C 1.396294 2.383348 2.729608 2.396941 1.386199 32 H 5.566237 5.476690 6.292972 7.104378 7.174259 33 H 2.994975 3.384569 3.757379 3.810499 3.457417 34 H 3.193234 3.606991 4.994449 5.875067 5.632724 35 H 2.757897 4.046438 5.009293 5.058649 4.097547 36 H 7.273958 8.300995 9.596808 10.017252 9.189855 37 H 8.274997 9.087637 10.459777 11.099188 10.451481 38 H 9.988991 10.566561 11.952187 12.778545 12.313699 39 H 8.104526 8.143702 9.432048 10.564024 10.541145 40 H 5.860199 6.103127 7.450660 8.453756 8.285902 41 H 2.145110 1.083009 2.151066 3.407615 3.872024 42 H 3.909107 3.405627 2.147478 1.084666 2.166745 43 H 3.411373 3.873611 3.386624 2.167079 1.085046 44 H 2.709903 3.935459 4.859069 4.908181 3.988375 45 H 3.451446 4.468020 5.683706 6.098012 5.398528 46 H 3.328966 3.691905 4.800573 5.506026 5.269491 47 H 4.014562 4.758621 5.696671 6.021125 5.451239 48 H 2.667038 3.213666 3.982406 4.302832 3.905514 31 32 33 34 35 31 C 0.000000 32 H 6.458395 0.000000 33 H 3.024684 4.157493 0.000000 34 H 4.430877 4.796713 4.803807 0.000000 35 H 2.815807 7.093939 4.786850 3.516453 0.000000 36 H 7.819076 8.587478 8.521034 5.225229 5.213767 37 H 9.071091 8.115324 9.162726 5.591545 6.808363 38 H 10.967629 8.802542 10.752908 6.968700 8.936329 39 H 9.396562 7.080824 9.305742 4.977219 8.065713 40 H 7.086890 6.230501 7.420203 2.732890 5.603205 41 H 3.370391 5.074377 3.923057 3.163200 4.530115 42 H 3.392316 7.876065 4.571742 6.929341 6.069505 43 H 2.136273 7.991681 4.031468 6.553954 4.566405 44 H 2.766402 5.160801 2.727957 3.623104 2.601849 45 H 4.082672 4.583660 3.811103 2.536828 3.036879 46 H 4.263821 7.231490 6.105765 2.670816 3.062418 47 H 4.443771 8.477607 6.767594 3.929455 2.525668 48 H 3.090872 7.756638 5.621436 3.762634 2.483376 36 37 38 39 40 36 H 0.000000 37 H 2.328904 0.000000 38 H 4.730822 2.467739 0.000000 39 H 6.297630 4.959783 4.299586 0.000000 40 H 4.748121 4.296774 4.960299 2.483285 0.000000 41 H 8.202453 8.753322 10.025389 7.296403 5.419400 42 H 11.085801 12.183754 13.849656 11.541752 9.476912 43 H 9.696826 11.094819 13.062748 11.503973 9.203851 44 H 6.005628 7.026010 8.979279 8.256375 6.075648 45 H 4.758369 5.411002 7.240657 6.631477 4.566823 46 H 5.823173 6.876114 8.443217 6.327438 3.982390 47 H 5.434581 7.019859 8.909288 7.521417 5.119772 48 H 6.732817 8.118044 9.919481 8.036845 5.647531 41 42 43 44 45 41 H 0.000000 42 H 4.292167 0.000000 43 H 4.956533 2.528174 0.000000 44 H 4.421555 5.902803 4.470655 0.000000 45 H 4.543596 7.152608 6.046596 1.775730 0.000000 46 H 3.530812 6.473063 6.104509 4.763618 4.386143 47 H 4.926513 6.948135 6.032500 4.946133 4.833172 48 H 3.567771 5.210920 4.606776 4.431277 4.734174 46 47 48 46 H 0.000000 47 H 1.777693 0.000000 48 H 1.772251 1.774914 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343074 0.0740987 0.0660824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.4272224960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.3728521969 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.001883 -0.000893 0.001567 Rot= 1.000000 0.000039 0.000006 -0.000045 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24253928 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050765 -0.000148265 -0.000081155 2 9 0.000025511 -0.000020547 0.000000979 3 9 -0.000007885 0.000003481 0.000003578 4 8 -0.000020198 0.000040829 0.000103566 5 7 -0.000094271 0.000166600 0.000018161 6 7 0.000084990 -0.000117828 -0.000016788 7 7 -0.000036439 0.000040677 0.000003496 8 7 0.000035770 -0.000106298 -0.000010369 9 7 -0.000009255 -0.000004299 0.000002354 10 6 -0.000076342 0.000031819 0.000040380 11 6 0.000105804 -0.000120402 -0.000076717 12 6 -0.000002695 -0.000122806 -0.000034896 13 6 0.000128223 0.000136231 0.000019985 14 6 -0.000045462 0.000003245 -0.000001421 15 6 0.000001667 -0.000029482 0.000005797 16 6 -0.000005032 0.000189642 0.000098004 17 6 0.000053941 0.000111356 0.000036529 18 6 -0.000022485 -0.000054496 -0.000052455 19 6 0.000005916 0.000015743 -0.000016858 20 6 -0.000012898 -0.000016555 -0.000017599 21 6 -0.000007872 0.000016485 -0.000007515 22 6 0.000007110 -0.000007535 -0.000020296 23 6 0.000018540 -0.000018636 0.000029773 24 6 -0.000002029 0.000002339 0.000011244 25 6 -0.000017373 -0.000000012 0.000005639 26 6 -0.000043916 0.000023477 -0.000041619 27 6 0.000036304 -0.000008351 -0.000048818 28 6 0.000003290 0.000008731 0.000004817 29 6 -0.000000959 -0.000010107 -0.000004136 30 6 -0.000010310 -0.000010636 -0.000012315 31 6 -0.000008064 0.000053390 0.000006394 32 1 -0.000005583 0.000003318 0.000003190 33 1 0.000011965 0.000011517 0.000002736 34 1 0.000013498 -0.000048179 0.000031841 35 1 -0.000009473 -0.000010419 0.000010696 36 1 -0.000002460 0.000018042 0.000000936 37 1 -0.000000861 0.000004011 0.000007087 38 1 -0.000011457 0.000004608 0.000002763 39 1 0.000001044 0.000000441 -0.000009276 40 1 0.000008828 -0.000000027 -0.000002544 41 1 -0.000014314 0.000016343 -0.000008085 42 1 -0.000003527 0.000001179 -0.000000869 43 1 0.000000824 0.000003128 -0.000002155 44 1 -0.000028326 0.000006574 0.000015607 45 1 0.000027664 -0.000022980 -0.000004963 46 1 -0.000004197 -0.000011465 -0.000010669 47 1 -0.000005431 -0.000013570 -0.000003679 48 1 -0.000011009 -0.000010310 0.000019643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189642 RMS 0.000046192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133913 RMS 0.000028282 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 DE= -3.39D-06 DEPred=-4.54D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.7838D-01 4.8775D-02 Trust test= 7.46D-01 RLast= 1.63D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00275 0.00310 0.00591 0.00830 0.01009 Eigenvalues --- 0.01078 0.01165 0.01262 0.01395 0.01582 Eigenvalues --- 0.01690 0.01690 0.01792 0.01841 0.01968 Eigenvalues --- 0.02066 0.02069 0.02131 0.02138 0.02153 Eigenvalues --- 0.02174 0.02174 0.02175 0.02204 0.02210 Eigenvalues --- 0.02215 0.02227 0.02235 0.02245 0.02255 Eigenvalues --- 0.02260 0.02324 0.02363 0.02448 0.02506 Eigenvalues --- 0.02517 0.03120 0.03340 0.04568 0.04787 Eigenvalues --- 0.05173 0.05506 0.05540 0.05656 0.05783 Eigenvalues --- 0.05913 0.06941 0.08084 0.09427 0.12660 Eigenvalues --- 0.15780 0.15985 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16020 0.16627 0.17486 Eigenvalues --- 0.18335 0.19678 0.21209 0.21996 0.22389 Eigenvalues --- 0.22930 0.23126 0.23321 0.23512 0.23669 Eigenvalues --- 0.23853 0.24297 0.24539 0.24675 0.24964 Eigenvalues --- 0.24999 0.25000 0.25067 0.25273 0.25543 Eigenvalues --- 0.26544 0.27008 0.27702 0.29071 0.30311 Eigenvalues --- 0.30747 0.31135 0.33294 0.34398 0.34439 Eigenvalues --- 0.34519 0.34574 0.34702 0.34925 0.35337 Eigenvalues --- 0.35413 0.35422 0.35453 0.35491 0.35500 Eigenvalues --- 0.35681 0.35825 0.35839 0.35941 0.36012 Eigenvalues --- 0.39511 0.40598 0.40973 0.41592 0.42341 Eigenvalues --- 0.42937 0.43235 0.45347 0.45376 0.46009 Eigenvalues --- 0.46611 0.46653 0.46926 0.47090 0.47554 Eigenvalues --- 0.47710 0.48048 0.48118 0.49787 0.51824 Eigenvalues --- 0.53516 0.53868 0.54310 0.57230 0.58361 Eigenvalues --- 0.61793 0.64065 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-2.65013868D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89479 0.17468 -0.02064 -0.04300 0.00038 RFO-DIIS coefs: -0.00621 Iteration 1 RMS(Cart)= 0.00268525 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28656 -0.00002 -0.00002 -0.00012 -0.00014 3.28643 R2 3.24377 -0.00001 -0.00000 -0.00002 -0.00002 3.24375 R3 2.56627 -0.00003 0.00001 -0.00012 -0.00011 2.56616 R4 2.53482 -0.00001 0.00001 -0.00007 -0.00006 2.53475 R5 2.64697 0.00003 0.00005 -0.00014 -0.00009 2.64688 R6 1.84211 0.00005 0.00000 0.00015 0.00016 1.84226 R7 2.54842 0.00004 -0.00003 0.00018 0.00014 2.54857 R8 2.54755 0.00001 -0.00001 0.00009 0.00008 2.54763 R9 2.71759 0.00000 -0.00009 0.00008 -0.00002 2.71758 R10 2.49645 -0.00003 -0.00000 -0.00005 -0.00005 2.49640 R11 2.56603 0.00001 0.00001 -0.00001 0.00000 2.56603 R12 2.49026 -0.00004 -0.00001 -0.00004 -0.00005 2.49021 R13 2.46113 0.00003 0.00000 0.00009 0.00009 2.46123 R14 2.59964 -0.00003 -0.00004 0.00006 0.00003 2.59967 R15 2.19699 -0.00000 0.00000 -0.00001 -0.00001 2.19698 R16 2.04303 -0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04276 -0.00000 0.00001 -0.00003 -0.00002 2.04274 R18 2.93891 -0.00013 0.00012 -0.00074 -0.00063 2.93829 R19 2.06254 0.00002 -0.00003 0.00016 0.00013 2.06267 R20 2.06296 -0.00000 0.00002 -0.00002 -0.00000 2.06296 R21 2.95427 0.00010 -0.00002 0.00013 0.00011 2.95438 R22 2.87242 0.00011 -0.00003 0.00020 0.00016 2.87258 R23 2.89659 0.00004 -0.00002 0.00006 0.00004 2.89664 R24 2.83754 -0.00002 -0.00005 0.00000 -0.00005 2.83749 R25 2.06715 -0.00000 0.00001 0.00003 0.00004 2.06720 R26 2.06362 -0.00000 0.00000 -0.00002 -0.00002 2.06360 R27 2.06613 0.00001 -0.00001 0.00005 0.00004 2.06616 R28 2.06584 -0.00002 -0.00000 -0.00003 -0.00003 2.06581 R29 2.59154 -0.00000 0.00003 -0.00009 -0.00005 2.59149 R30 2.04241 -0.00000 0.00000 -0.00001 -0.00001 2.04240 R31 2.77214 -0.00002 0.00002 -0.00009 -0.00007 2.77207 R32 2.70251 -0.00002 0.00001 -0.00005 -0.00004 2.70248 R33 2.64941 -0.00001 -0.00000 -0.00002 -0.00002 2.64939 R34 2.64893 -0.00001 0.00001 -0.00006 -0.00005 2.64888 R35 2.61863 0.00000 0.00000 -0.00002 -0.00002 2.61861 R36 2.05209 0.00000 -0.00000 0.00001 0.00001 2.05210 R37 2.64960 0.00001 -0.00001 0.00004 0.00003 2.64963 R38 2.05092 0.00000 -0.00000 0.00001 0.00000 2.05092 R39 2.64790 0.00000 0.00000 0.00001 0.00001 2.64791 R40 2.62029 0.00001 -0.00000 -0.00001 -0.00001 2.62027 R41 2.05096 0.00000 -0.00000 0.00001 0.00001 2.05097 R42 2.04989 0.00000 -0.00001 0.00004 0.00003 2.04992 R43 2.63503 0.00004 -0.00000 0.00010 0.00010 2.63513 R44 2.63861 0.00001 -0.00002 0.00002 -0.00001 2.63860 R45 2.62288 0.00000 0.00001 -0.00002 -0.00001 2.62287 R46 2.04659 -0.00002 0.00000 -0.00005 -0.00004 2.04655 R47 2.62371 0.00000 -0.00000 0.00002 0.00001 2.62372 R48 2.63003 -0.00001 0.00000 0.00001 0.00001 2.63004 R49 2.04972 0.00000 0.00000 -0.00001 -0.00001 2.04971 R50 2.61954 0.00000 0.00000 -0.00002 -0.00002 2.61952 R51 2.05044 0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56267 -0.00003 -0.00002 0.00001 -0.00001 1.56265 A2 1.85997 0.00006 0.00013 -0.00011 0.00002 1.85999 A3 1.91561 -0.00000 0.00007 -0.00017 -0.00011 1.91551 A4 2.10132 -0.00008 0.00001 -0.00040 -0.00039 2.10092 A5 2.26047 0.00008 -0.00017 0.00054 0.00037 2.26084 A6 1.78257 -0.00003 -0.00005 0.00005 -0.00000 1.78257 A7 1.78329 -0.00000 -0.00000 -0.00001 -0.00002 1.78327 A8 1.96384 -0.00005 -0.00001 -0.00020 -0.00021 1.96364 A9 2.01509 0.00003 0.00003 0.00002 0.00004 2.01514 A10 2.11983 -0.00002 -0.00002 0.00000 -0.00001 2.11982 A11 2.14823 -0.00001 -0.00001 -0.00002 -0.00003 2.14821 A12 1.92812 0.00000 -0.00004 0.00009 0.00005 1.92817 A13 2.14347 0.00001 -0.00002 0.00014 0.00012 2.14358 A14 2.21160 -0.00002 0.00006 -0.00023 -0.00017 2.21143 A15 1.94106 0.00000 -0.00027 0.00041 0.00014 1.94120 A16 1.91220 0.00002 -0.00017 0.00070 0.00054 1.91273 A17 1.85924 -0.00001 0.00027 -0.00080 -0.00053 1.85871 A18 1.92996 -0.00000 -0.00007 0.00015 0.00008 1.93005 A19 1.91978 -0.00001 0.00022 -0.00045 -0.00023 1.91955 A20 1.89992 0.00000 0.00003 -0.00005 -0.00002 1.89990 A21 1.92193 -0.00004 0.00009 -0.00032 -0.00024 1.92169 A22 1.92882 0.00001 -0.00001 0.00004 0.00002 1.92885 A23 1.86802 0.00007 0.00000 0.00071 0.00071 1.86873 A24 1.91512 -0.00000 0.00010 -0.00069 -0.00059 1.91453 A25 1.89825 0.00001 -0.00037 0.00081 0.00044 1.89868 A26 1.93104 -0.00004 0.00019 -0.00050 -0.00032 1.93072 A27 1.93585 0.00006 0.00002 0.00010 0.00012 1.93597 A28 1.91518 0.00001 -0.00007 -0.00028 -0.00036 1.91483 A29 1.89025 -0.00002 -0.00001 0.00034 0.00032 1.89057 A30 1.91571 -0.00005 -0.00002 0.00006 0.00005 1.91576 A31 1.91157 -0.00000 0.00002 -0.00008 -0.00006 1.91151 A32 1.89464 0.00000 0.00007 -0.00014 -0.00007 1.89457 A33 1.91618 0.00002 -0.00002 0.00024 0.00022 1.91640 A34 1.93367 0.00001 0.00002 -0.00010 -0.00009 1.93358 A35 1.92702 -0.00000 -0.00000 -0.00007 -0.00007 1.92694 A36 1.90013 -0.00001 0.00001 -0.00002 -0.00001 1.90012 A37 1.89178 -0.00001 -0.00002 0.00010 0.00008 1.89186 A38 1.89427 -0.00001 0.00002 -0.00015 -0.00013 1.89414 A39 1.98086 0.00005 0.00003 0.00011 0.00014 1.98100 A40 2.14691 -0.00005 0.00011 -0.00013 -0.00003 2.14688 A41 2.15541 0.00000 -0.00014 0.00003 -0.00010 2.15530 A42 1.92696 0.00001 0.00002 -0.00004 -0.00002 1.92694 A43 2.11198 -0.00002 -0.00001 -0.00009 -0.00009 2.11189 A44 2.24386 -0.00000 -0.00003 0.00009 0.00006 2.24393 A45 1.99032 0.00002 -0.00002 0.00014 0.00012 1.99045 A46 2.08314 0.00000 -0.00000 0.00004 0.00003 2.08317 A47 2.20964 -0.00002 0.00002 -0.00018 -0.00015 2.20949 A48 2.11747 -0.00001 -0.00002 0.00005 0.00002 2.11749 A49 2.08920 0.00001 0.00001 -0.00001 -0.00000 2.08920 A50 2.07652 -0.00000 0.00001 -0.00003 -0.00002 2.07650 A51 2.10789 -0.00000 0.00000 -0.00002 -0.00002 2.10787 A52 2.09503 0.00001 -0.00003 0.00012 0.00009 2.09512 A53 2.08002 -0.00000 0.00003 -0.00010 -0.00007 2.07996 A54 2.09095 0.00001 -0.00002 0.00011 0.00008 2.09103 A55 2.10493 -0.00002 0.00004 -0.00020 -0.00016 2.10477 A56 2.08725 0.00001 -0.00002 0.00009 0.00007 2.08733 A57 2.09363 0.00001 -0.00002 0.00010 0.00009 2.09371 A58 2.09722 0.00000 -0.00001 0.00004 0.00003 2.09726 A59 2.09233 -0.00002 0.00003 -0.00015 -0.00012 2.09221 A60 2.09211 0.00000 -0.00001 0.00006 0.00005 2.09215 A61 2.08759 0.00001 -0.00002 0.00009 0.00007 2.08766 A62 2.10348 -0.00001 0.00003 -0.00015 -0.00011 2.10337 A63 2.10649 0.00000 -0.00001 0.00004 0.00003 2.10652 A64 2.07895 0.00001 -0.00002 0.00006 0.00005 2.07899 A65 2.09773 -0.00001 0.00003 -0.00010 -0.00007 2.09765 A66 2.09762 0.00011 0.00002 0.00028 0.00030 2.09793 A67 2.13725 -0.00008 -0.00004 -0.00021 -0.00025 2.13700 A68 2.04739 -0.00003 0.00001 -0.00004 -0.00003 2.04736 A69 2.09472 -0.00000 0.00000 -0.00005 -0.00005 2.09467 A70 2.08452 0.00000 0.00001 -0.00005 -0.00003 2.08449 A71 2.10384 0.00000 -0.00002 0.00010 0.00008 2.10393 A72 2.07436 -0.00000 0.00001 -0.00005 -0.00004 2.07432 A73 2.07679 -0.00001 0.00000 -0.00001 -0.00001 2.07678 A74 2.13203 0.00001 -0.00001 0.00006 0.00005 2.13208 A75 2.06616 0.00000 0.00000 0.00000 0.00001 2.06616 A76 2.09498 0.00000 -0.00001 0.00005 0.00004 2.09502 A77 2.12205 -0.00000 0.00001 -0.00005 -0.00004 2.12200 A78 2.08174 -0.00001 0.00001 -0.00006 -0.00005 2.08169 A79 2.12207 0.00000 -0.00001 0.00004 0.00003 2.12211 A80 2.07937 0.00001 0.00000 0.00002 0.00002 2.07939 A81 2.08532 -0.00004 -0.00002 -0.00018 -0.00020 2.08512 A82 2.05347 0.00001 0.00003 0.00009 0.00012 2.05359 A83 2.14433 0.00002 -0.00001 0.00009 0.00008 2.14441 A84 3.13986 -0.00001 -0.00002 -0.00047 -0.00049 3.13936 A85 3.14447 0.00001 0.00005 0.00049 0.00054 3.14502 D1 -0.00268 0.00009 0.00076 0.00178 0.00254 -0.00014 D2 -3.14125 0.00004 0.00026 0.00099 0.00126 -3.13999 D3 0.01018 -0.00009 -0.00072 -0.00176 -0.00247 0.00770 D4 -3.10407 -0.00003 -0.00025 -0.00066 -0.00091 -3.10498 D5 1.18653 -0.00001 -0.00013 0.00067 0.00054 1.18708 D6 -0.93215 0.00002 -0.00030 0.00172 0.00142 -0.93073 D7 -3.03607 0.00002 -0.00052 0.00187 0.00135 -3.03472 D8 0.01111 0.00006 0.00028 0.00166 0.00194 0.01305 D9 3.04793 0.00005 -0.00062 0.00140 0.00079 3.04871 D10 -0.01387 -0.00007 -0.00033 -0.00157 -0.00190 -0.01577 D11 3.12946 -0.00002 -0.00006 -0.00016 -0.00022 3.12924 D12 -3.03826 -0.00004 0.00066 -0.00121 -0.00055 -3.03881 D13 0.10507 0.00001 0.00093 0.00020 0.00113 0.10620 D14 -1.58226 0.00000 -0.00018 -0.00089 -0.00107 -1.58333 D15 2.56200 -0.00001 0.00020 -0.00183 -0.00164 2.56036 D16 0.50958 -0.00001 0.00009 -0.00169 -0.00160 0.50798 D17 1.43140 -0.00003 -0.00126 -0.00126 -0.00252 1.42888 D18 -0.70753 -0.00003 -0.00088 -0.00221 -0.00309 -0.71062 D19 -2.75994 -0.00004 -0.00098 -0.00207 -0.00305 -2.76299 D20 -0.00525 -0.00005 -0.00015 -0.00129 -0.00144 -0.00668 D21 3.12817 -0.00002 -0.00018 -0.00032 -0.00049 3.12768 D22 -0.00267 0.00001 -0.00004 0.00039 0.00036 -0.00231 D23 -3.13594 -0.00002 -0.00001 -0.00060 -0.00061 -3.13654 D24 0.00974 0.00004 0.00021 0.00072 0.00093 0.01067 D25 -3.13367 -0.00002 -0.00007 -0.00076 -0.00083 -3.13450 D26 -0.00569 -0.00006 -0.00058 -0.00128 -0.00186 -0.00755 D27 3.13287 -0.00001 -0.00008 -0.00049 -0.00057 3.13229 D28 0.01397 -0.00001 0.00001 -0.00011 -0.00011 0.01386 D29 -3.14071 0.00001 0.00026 -0.00001 0.00025 -3.14046 D30 0.88192 0.00002 0.00049 -0.00125 -0.00076 0.88116 D31 3.00876 -0.00001 0.00060 -0.00186 -0.00127 3.00749 D32 -1.15992 -0.00005 0.00065 -0.00240 -0.00174 -1.16167 D33 3.01057 0.00004 0.00005 0.00003 0.00007 3.01064 D34 -1.14578 0.00001 0.00015 -0.00059 -0.00044 -1.14621 D35 0.96872 -0.00003 0.00021 -0.00112 -0.00091 0.96781 D36 -1.17360 0.00004 0.00019 -0.00023 -0.00004 -1.17364 D37 0.95325 0.00001 0.00029 -0.00084 -0.00055 0.95269 D38 3.06774 -0.00003 0.00035 -0.00137 -0.00102 3.06672 D39 -1.02059 -0.00002 0.00036 -0.00039 -0.00002 -1.02062 D40 1.09896 -0.00004 0.00031 -0.00043 -0.00012 1.09884 D41 -3.11878 -0.00004 0.00034 -0.00056 -0.00022 -3.11900 D42 3.13988 0.00003 0.00020 0.00045 0.00064 3.14052 D43 -1.02375 0.00001 0.00014 0.00040 0.00054 -1.02321 D44 1.04169 0.00001 0.00017 0.00027 0.00044 1.04214 D45 1.04525 0.00005 0.00047 0.00020 0.00068 1.04593 D46 -3.11838 0.00003 0.00042 0.00016 0.00058 -3.11780 D47 -1.05293 0.00003 0.00045 0.00003 0.00048 -1.05246 D48 -0.05105 0.00002 0.00020 0.00079 0.00100 -0.05006 D49 3.13820 0.00001 0.00043 -0.00007 0.00036 3.13856 D50 2.02492 0.00001 0.00011 0.00124 0.00135 2.02627 D51 -1.06901 0.00001 0.00033 0.00038 0.00071 -1.06830 D52 -2.15356 -0.00001 0.00011 0.00060 0.00071 -2.15285 D53 1.03569 -0.00002 0.00034 -0.00027 0.00007 1.03576 D54 0.99885 0.00000 0.00003 -0.00033 -0.00030 0.99855 D55 3.09818 0.00000 0.00004 -0.00027 -0.00023 3.09795 D56 -1.08592 -0.00001 0.00007 -0.00057 -0.00049 -1.08641 D57 -1.12039 -0.00002 0.00012 -0.00009 0.00003 -1.12036 D58 0.97894 -0.00001 0.00013 -0.00002 0.00011 0.97904 D59 3.07802 -0.00002 0.00016 -0.00032 -0.00016 3.07786 D60 3.08431 0.00001 0.00004 0.00009 0.00013 3.08444 D61 -1.09955 0.00001 0.00005 0.00016 0.00021 -1.09935 D62 0.99953 0.00001 0.00008 -0.00014 -0.00006 0.99947 D63 2.34164 0.00000 -0.00021 0.00042 0.00021 2.34184 D64 -0.79664 -0.00006 -0.00075 -0.00045 -0.00120 -0.79784 D65 -1.80995 0.00005 -0.00025 0.00040 0.00016 -1.80979 D66 1.33496 -0.00001 -0.00079 -0.00047 -0.00125 1.33371 D67 0.27891 0.00002 -0.00020 0.00026 0.00006 0.27898 D68 -2.85936 -0.00004 -0.00074 -0.00061 -0.00135 -2.86071 D69 -0.01567 0.00007 0.00056 0.00145 0.00201 -0.01366 D70 3.14013 0.00006 0.00029 0.00134 0.00162 -3.14143 D71 3.09595 0.00001 0.00005 0.00024 0.00029 3.09625 D72 -0.03144 -0.00001 -0.00022 0.00013 -0.00009 -0.03153 D73 2.85148 -0.00002 -0.00011 -0.00106 -0.00118 2.85030 D74 -0.28961 -0.00002 -0.00010 -0.00101 -0.00111 -0.29072 D75 -0.30500 -0.00000 0.00017 -0.00095 -0.00077 -0.30577 D76 2.83710 0.00000 0.00019 -0.00089 -0.00070 2.83640 D77 3.12883 -0.00000 0.00004 -0.00014 -0.00010 3.12873 D78 -0.03654 -0.00000 0.00004 -0.00016 -0.00013 -0.03666 D79 -0.01327 -0.00000 0.00002 -0.00019 -0.00017 -0.01344 D80 3.10456 -0.00000 0.00002 -0.00022 -0.00019 3.10436 D81 -3.13218 0.00000 -0.00005 0.00013 0.00008 -3.13210 D82 0.00285 0.00000 -0.00002 0.00007 0.00005 0.00290 D83 0.00990 0.00000 -0.00003 0.00018 0.00015 0.01005 D84 -3.13825 0.00000 -0.00001 0.00012 0.00011 -3.13814 D85 0.00689 0.00000 0.00000 0.00008 0.00008 0.00697 D86 3.13735 0.00000 -0.00001 0.00003 0.00003 3.13738 D87 -3.11114 0.00000 0.00000 0.00010 0.00010 -3.11103 D88 0.01933 0.00000 -0.00000 0.00006 0.00005 0.01938 D89 3.14117 -0.00000 -0.00002 -0.00000 -0.00002 3.14115 D90 0.00298 -0.00000 -0.00002 0.00005 0.00003 0.00302 D91 0.01059 0.00000 -0.00001 0.00004 0.00003 0.01062 D92 -3.12760 0.00000 -0.00001 0.00010 0.00009 -3.12751 D93 3.13871 -0.00000 0.00001 -0.00001 -0.00000 3.13871 D94 -0.00080 0.00000 0.00000 0.00004 0.00004 -0.00076 D95 -0.00629 -0.00000 0.00001 -0.00007 -0.00006 -0.00635 D96 3.13738 -0.00000 -0.00000 -0.00002 -0.00002 3.13736 D97 -0.00023 0.00000 0.00002 -0.00005 -0.00003 -0.00026 D98 -3.13519 -0.00000 -0.00001 0.00001 0.00000 -3.13519 D99 3.13926 -0.00000 0.00003 -0.00010 -0.00007 3.13919 D100 0.00430 -0.00000 0.00000 -0.00004 -0.00004 0.00426 D101 -3.09700 -0.00001 0.00014 -0.00087 -0.00073 -3.09773 D102 0.02973 -0.00001 0.00021 -0.00086 -0.00065 0.02907 D103 -0.00067 -0.00001 -0.00008 -0.00005 -0.00013 -0.00080 D104 3.12606 -0.00000 -0.00001 -0.00004 -0.00005 3.12601 D105 -0.03549 0.00001 -0.00046 0.00141 0.00096 -0.03453 D106 3.09388 0.00002 -0.00017 0.00106 0.00089 3.09477 D107 -3.13072 -0.00000 -0.00024 0.00057 0.00033 -3.13039 D108 -0.00135 0.00001 0.00005 0.00021 0.00026 -0.00109 D109 3.14142 0.00000 0.00008 -0.00008 -0.00000 3.14141 D110 0.00239 -0.00000 0.00006 -0.00017 -0.00010 0.00229 D111 0.01486 0.00000 0.00001 -0.00009 -0.00008 0.01478 D112 -3.12417 -0.00000 -0.00001 -0.00018 -0.00018 -3.12435 D113 -3.14107 0.00000 -0.00003 0.00014 0.00011 -3.14096 D114 -0.00152 -0.00000 -0.00001 -0.00006 -0.00006 -0.00159 D115 -0.00205 0.00001 -0.00001 0.00023 0.00021 -0.00183 D116 3.13750 0.00000 0.00001 0.00003 0.00004 3.13754 D117 0.00003 -0.00000 -0.00002 -0.00007 -0.00008 -0.00006 D118 3.14158 -0.00000 0.00010 -0.00037 -0.00027 3.14131 D119 -3.13949 0.00000 -0.00004 0.00013 0.00009 -3.13939 D120 0.00207 -0.00000 0.00008 -0.00017 -0.00009 0.00198 D121 3.13126 0.00001 0.00028 -0.00050 -0.00022 3.13104 D122 0.00169 -0.00001 0.00000 -0.00016 -0.00015 0.00153 D123 -0.01029 0.00001 0.00017 -0.00021 -0.00004 -0.01034 D124 -3.13987 -0.00001 -0.00011 0.00014 0.00003 -3.13984 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.018193 0.000006 NO RMS Displacement 0.002686 0.000004 NO Predicted change in Energy=-1.324029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000832 7.956057 6.674355 2 9 0 -2.062592 10.765972 2.814406 3 9 0 2.427484 9.544273 0.018746 4 8 0 1.045271 8.394861 4.454171 5 7 0 1.091675 11.111126 5.118195 6 7 0 2.056082 10.804164 6.009563 7 7 0 2.798633 12.351598 4.531300 8 7 0 -0.523535 7.366087 6.468697 9 7 0 3.815491 4.345118 11.957172 10 6 0 3.053178 11.576668 5.616910 11 6 0 1.555739 12.023728 4.241092 12 6 0 -0.154582 10.393547 5.119271 13 6 0 -0.094447 9.159701 4.175001 14 6 0 -1.387994 8.299183 4.349466 15 6 0 -1.358748 7.074043 3.428730 16 6 0 -1.513217 7.857141 5.778983 17 6 0 -2.205141 7.291796 8.042590 18 6 0 -0.886485 7.046822 7.756659 19 6 0 3.021392 4.808898 11.245880 20 6 0 0.115557 6.482415 8.667263 21 6 0 -0.089320 6.461805 10.054056 22 6 0 0.858277 5.912075 10.902617 23 6 0 2.040984 5.376554 10.373113 24 6 0 2.260919 5.402910 8.989521 25 6 0 1.304723 5.951672 8.148582 26 6 0 0.035253 9.646669 2.740862 27 6 0 1.179651 9.351746 2.000686 28 6 0 1.316989 9.842206 0.709552 29 6 0 0.344472 10.632607 0.111916 30 6 0 -0.802303 10.934562 0.840422 31 6 0 -0.936436 10.440879 2.128755 32 1 0 3.999682 11.585308 6.139295 33 1 0 0.958537 12.410950 3.427517 34 1 0 0.909375 8.005673 5.337610 35 1 0 -2.251846 8.922625 4.101019 36 1 0 -2.743819 7.094900 8.958651 37 1 0 -0.988517 6.899438 10.477317 38 1 0 0.698470 5.901148 11.976033 39 1 0 3.179655 4.990765 8.584562 40 1 0 1.467067 5.969364 7.076174 41 1 0 1.961968 8.750527 2.447204 42 1 0 0.489173 11.000653 -0.898080 43 1 0 -1.594879 11.547807 0.424400 44 1 0 -0.963324 11.064200 4.823342 45 1 0 -0.324215 10.068474 6.147519 46 1 0 -0.466566 6.478594 3.633523 47 1 0 -2.243360 6.450567 3.584268 48 1 0 -1.332896 7.385135 2.381070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865709 0.000000 3 F 8.734195 5.428540 0.000000 4 O 4.636023 4.239081 4.785881 0.000000 5 N 5.396731 3.921221 5.499436 2.796637 0.000000 6 N 5.841750 5.212865 6.133119 3.040678 1.348645 7 N 7.585991 5.393834 5.327473 4.328510 2.190188 8 N 2.554870 5.223194 7.419897 2.752787 4.296286 9 N 9.349293 12.624159 13.095181 8.964906 9.998482 10 C 7.132885 5.889174 5.988452 3.937963 2.076762 11 C 6.574881 4.087751 4.973514 3.670785 1.348150 12 C 4.057189 3.015230 5.779592 2.424201 1.438081 13 C 4.017786 2.881825 4.876729 1.400669 2.470740 14 C 2.850279 2.982706 5.904511 2.437395 3.827103 15 C 3.742789 3.808297 5.662647 2.928378 5.015665 16 C 1.739102 4.189490 7.180241 2.930891 4.220251 17 C 1.716518 6.278863 9.535037 4.965750 5.831669 18 C 2.543335 6.296124 8.780373 4.056515 5.233849 19 C 8.189666 11.507535 12.199386 7.930415 8.999467 20 C 3.981857 7.572921 9.461334 4.719318 5.913853 21 C 4.704474 8.650560 10.795525 6.031808 6.882853 22 C 6.078550 9.874763 11.580756 6.912426 7.781011 23 C 6.764211 10.149838 11.168356 6.718295 7.835858 24 C 6.290038 9.251337 9.881976 5.567672 6.995572 25 C 4.972796 7.935346 8.958884 4.436795 5.987369 26 C 5.248652 2.378908 3.625351 2.350019 2.985359 27 C 6.423984 3.629644 2.349944 2.636907 3.580785 28 C 7.601316 4.087214 1.341333 4.023781 4.593153 29 C 7.837129 3.621491 2.352040 4.934958 5.084301 30 C 6.909399 2.348055 3.611036 4.787776 4.681631 31 C 5.576608 1.357951 4.070871 3.677080 3.674128 32 H 7.903477 6.962569 6.640690 4.663383 3.118333 33 H 6.787093 3.494150 4.689921 4.146145 2.136741 34 H 4.132683 4.776860 5.741276 0.974883 3.118528 35 H 2.849086 2.255907 6.240796 3.357712 4.123508 36 H 2.454721 7.189756 10.614315 6.028054 6.752050 37 H 4.430392 8.650083 11.315738 6.530763 7.126409 38 H 6.783456 10.734309 12.618976 7.932041 8.621393 39 H 7.116197 9.702004 9.730026 5.762256 7.337178 40 H 4.906172 7.323155 7.969295 3.596643 5.514736 41 H 6.567295 4.515965 2.596949 2.234894 3.669336 42 H 8.876456 4.511002 2.592038 5.978796 6.047378 43 H 7.344339 2.557763 4.511996 5.757649 5.425862 44 H 4.151896 2.309363 6.073870 3.360969 2.076574 45 H 3.450237 3.823363 6.738582 2.746616 2.037493 46 H 4.225170 4.647564 5.553424 2.575110 5.108103 47 H 3.519787 4.387263 6.640839 3.918175 5.932638 48 H 4.641148 3.485727 4.937904 3.312547 5.220479 6 7 8 9 10 6 N 0.000000 7 N 2.265214 0.000000 8 N 4.322684 6.296477 0.000000 9 N 8.954823 10.967282 7.620810 0.000000 10 C 1.321037 1.357887 5.589938 9.647557 0.000000 11 C 2.205712 1.317765 5.565898 11.117797 2.082081 12 C 2.418317 3.591817 3.335054 9.954991 3.455017 13 C 3.270268 4.322623 2.943163 9.951382 4.222366 14 C 4.570832 5.829491 2.471659 10.029360 5.663244 15 C 5.677637 6.808235 3.166113 10.341861 6.672845 16 C 4.634437 6.352079 1.302425 8.882536 5.891784 17 C 5.884552 7.935270 2.304443 7.762401 7.203747 18 C 5.082192 7.219674 1.375685 6.859452 6.373303 19 C 8.018358 10.100867 6.475121 1.162593 8.802785 20 C 5.431992 7.665012 2.454182 5.392684 6.624628 21 C 6.310053 8.575008 3.723046 4.832159 7.464944 22 C 7.022054 9.264238 4.866538 3.508926 8.052571 23 C 6.964176 9.129734 5.077348 2.592677 7.879557 24 C 6.172169 8.273400 4.238137 3.513199 7.079370 25 C 5.355989 7.501702 2.857465 4.836355 6.411477 26 C 4.013470 4.261288 4.405684 11.284370 4.593954 27 C 4.353016 4.245495 5.177529 11.451881 4.640847 28 C 5.437070 4.806045 6.533486 12.765948 5.486790 29 C 6.143393 5.339362 7.199462 13.852457 6.207519 30 C 5.908248 5.347646 6.670023 13.723226 6.171862 31 C 4.914042 4.834646 5.334785 12.503475 5.419803 32 H 2.098713 2.148340 6.194338 9.289885 1.081125 33 H 3.233161 2.146582 6.074204 12.082005 3.142768 34 H 3.098066 4.806922 1.934337 8.103319 4.174435 35 H 5.073556 6.119668 3.319001 10.930932 6.122512 36 H 6.744984 8.829104 3.347099 7.718612 8.053487 37 H 6.669130 8.911996 4.062389 5.638530 7.863545 38 H 7.841010 10.071893 5.828386 3.483877 8.842772 39 H 6.456675 8.411657 4.881870 3.492226 7.224755 40 H 4.985969 6.998740 2.506463 5.654858 6.007250 41 H 4.112990 4.243958 4.926135 10.643433 4.384615 42 H 7.085855 6.052836 8.276778 14.853216 7.025027 43 H 6.713909 6.067591 7.427523 14.634058 6.969034 44 H 3.254466 3.986853 4.071443 10.902965 4.126095 45 H 2.495213 4.192493 2.728695 9.145820 3.736708 46 H 5.542551 6.779358 2.971381 9.600566 6.504827 47 H 6.581874 7.819253 3.480791 10.547422 7.646035 48 H 6.028340 6.808727 4.167028 11.289345 6.875845 11 12 13 14 15 11 C 0.000000 12 C 2.520692 0.000000 13 C 3.306076 1.554875 0.000000 14 C 4.748636 2.549561 1.563391 0.000000 15 C 5.801168 3.914978 2.550558 1.532833 0.000000 16 C 5.398523 2.952027 2.506457 1.501533 2.482094 17 C 7.140504 4.729846 4.785639 3.914297 4.695903 18 C 6.564547 4.323432 4.233186 3.664544 4.353705 19 C 10.162134 8.877524 8.867653 8.898612 9.242529 20 C 7.236800 5.287549 5.233774 4.919826 5.474106 21 C 8.211685 6.309910 6.468537 6.132281 6.773569 22 C 9.067230 7.386241 7.530974 7.327196 7.881900 23 C 9.056604 7.589043 7.568941 7.522232 7.916067 24 C 8.178025 6.761652 6.545291 6.575187 6.842301 25 C 7.225050 5.571045 5.295137 5.214864 5.534509 26 C 3.195775 2.500138 1.520103 2.535539 3.005796 27 C 3.507186 3.548394 2.527420 3.635582 3.697392 28 C 4.157862 4.681359 3.803590 4.790284 4.713409 29 C 4.522442 5.037838 4.344049 5.138398 5.154182 30 C 4.279160 4.361284 3.843255 4.427374 4.681087 31 C 3.630195 3.091395 2.556850 3.118064 3.633713 32 H 3.125419 4.440569 5.148195 6.559661 7.510756 33 H 1.080970 2.858493 3.498304 4.823155 5.818280 34 H 4.214844 2.623284 1.921224 2.518031 3.107433 35 H 4.912654 2.756622 2.171647 1.093913 2.160290 36 H 8.064423 5.685601 5.845159 4.953094 5.700779 37 H 8.462984 6.450806 6.754801 6.298367 7.060463 38 H 9.902030 8.241633 8.491348 8.262471 8.869285 39 H 8.424097 7.232941 6.895216 7.053020 7.177726 40 H 6.685871 5.102215 4.586216 4.584142 4.744406 41 H 3.754584 3.784077 2.716900 3.878731 3.847226 42 H 5.347461 6.082065 5.428247 6.193419 6.128162 43 H 4.971925 5.044660 4.692692 5.099265 5.394100 44 H 2.757787 1.091519 2.191440 2.837291 4.245310 45 H 3.315376 1.091669 2.183916 2.737701 4.174768 46 H 5.933580 4.199004 2.760436 2.162440 1.092011 47 H 6.776776 4.718720 3.508019 2.175905 1.093367 48 H 5.772386 4.235175 2.810876 2.170968 1.093178 16 17 18 19 20 16 C 0.000000 17 C 2.433576 0.000000 18 C 2.227243 1.371358 0.000000 19 C 7.729257 6.613811 5.696882 0.000000 20 C 3.589560 2.535933 1.466916 4.230106 0.000000 21 C 4.717065 3.035059 2.501150 3.718746 1.401996 22 C 5.971506 4.412245 3.772120 2.452325 2.423577 23 C 6.315987 5.208557 4.266814 1.430089 2.800022 24 C 5.529458 4.940674 3.758796 2.454042 2.423171 25 C 4.145671 3.758499 2.480796 3.721040 1.401725 26 C 3.851019 6.218771 5.724249 10.230170 6.718719 27 C 4.874516 7.225290 6.535505 10.464372 7.335436 28 C 6.135933 8.525458 7.895010 11.800566 8.721055 29 C 6.577983 8.975363 8.533183 12.847048 9.511597 30 C 5.862193 8.192004 7.934479 12.665621 9.051162 31 C 4.509162 6.819075 6.572323 11.423904 7.715454 32 H 6.664916 7.781813 6.862096 8.541311 6.893227 33 H 5.690004 7.583766 7.135787 11.098350 7.956953 34 H 2.466946 4.186496 3.161694 7.041849 3.746606 35 H 2.120470 4.265884 4.329729 9.786665 5.692961 36 H 3.493663 1.080791 2.212868 6.610210 2.938720 37 H 4.823572 2.749912 2.726557 4.586983 2.160829 38 H 6.864466 5.082995 4.650566 2.668726 3.409635 39 H 6.173364 5.880859 4.631014 2.672215 3.408894 40 H 3.758789 4.020932 2.676412 4.598810 2.149736 41 H 4.896508 7.127485 6.261518 9.699253 6.873333 42 H 7.646856 10.047415 9.614039 13.864549 10.585361 43 H 6.503787 8.747735 8.632654 13.558292 9.824897 44 H 3.391292 5.112406 4.974895 9.811001 6.077209 45 H 2.537624 3.852157 3.469274 8.052919 4.404808 46 H 2.756604 4.808723 4.183237 8.538250 5.067290 47 H 2.707089 4.537154 4.427807 9.439967 5.603779 48 H 3.435275 5.729078 5.404692 10.206942 6.513766 21 22 23 24 25 21 C 0.000000 22 C 1.385711 0.000000 23 C 2.412003 1.402125 0.000000 24 C 2.788927 2.426229 1.401211 0.000000 25 C 2.415455 2.790267 2.412754 1.386590 0.000000 26 C 7.977574 9.013256 8.972630 7.874568 6.671430 27 C 8.649787 9.548769 9.308146 8.099770 7.026576 28 C 10.036163 10.934116 10.670081 9.442258 8.394972 29 C 10.790270 11.789259 11.653172 10.480190 9.349932 30 C 10.266692 11.367967 11.395084 10.314569 9.092742 31 C 8.908482 10.035522 10.123333 9.092543 7.836714 32 H 7.635154 8.046318 7.765973 7.026318 6.560327 33 H 8.966681 9.905682 9.944633 9.041279 8.008156 34 H 5.062192 5.946013 5.792159 4.683749 3.503824 35 H 6.794910 8.062134 8.387024 7.526679 6.152927 36 H 2.940593 4.260653 5.277097 5.283103 4.284142 37 H 1.085923 2.136917 3.392331 3.874528 3.402972 38 H 2.151498 1.085302 2.155665 3.407159 3.875497 39 H 3.874218 3.407489 2.155068 1.085325 2.151463 40 H 3.395971 3.874993 3.398620 2.147550 1.084771 41 H 8.204281 8.987154 8.614521 7.355123 6.385238 42 H 11.869503 12.856372 12.691667 11.499499 10.392277 43 H 10.993835 12.147941 12.258906 11.224449 9.969323 44 H 7.021844 8.174362 8.495595 7.733240 6.506857 45 H 5.322055 6.425331 6.742694 6.043789 4.858574 46 H 6.431629 7.410525 7.274915 6.105980 4.878614 47 H 6.818957 7.966702 8.099230 7.113570 5.802650 48 H 7.827754 8.921205 8.904506 7.779226 6.502003 26 27 28 29 30 26 C 0.000000 27 C 1.394449 0.000000 28 C 2.409834 1.387962 0.000000 29 C 2.824721 2.430140 1.388414 0.000000 30 C 2.443736 2.789205 2.387838 1.391758 0.000000 31 C 1.396290 2.383366 2.729555 2.396899 1.386188 32 H 5.569952 5.483563 6.302171 7.113192 7.180571 33 H 2.994194 3.382820 3.756896 3.812189 3.460252 34 H 3.193752 3.608327 4.995790 5.876034 5.633199 35 H 2.757733 4.046074 5.008419 5.057455 4.096408 36 H 7.272940 8.300617 9.596118 10.015869 9.187934 37 H 8.273338 9.086696 10.458703 11.097520 10.449242 38 H 9.987850 10.566253 11.951907 12.777687 12.312165 39 H 8.106389 8.146509 9.435136 10.566664 10.543075 40 H 5.862387 6.106037 7.453542 8.456177 8.287812 41 H 2.145119 1.082988 2.151091 3.407651 3.872073 42 H 3.909120 3.405657 2.147501 1.084661 2.166719 43 H 3.411401 3.873678 3.386645 2.167099 1.085044 44 H 2.709847 3.936017 4.859667 4.908578 3.988282 45 H 3.451441 4.468953 5.684737 6.098680 5.398515 46 H 3.329469 3.692044 4.800474 5.505935 5.269704 47 H 4.014783 4.758316 5.695901 6.020262 5.450830 48 H 2.667549 3.213275 3.981590 4.302173 3.905580 31 32 33 34 35 31 C 0.000000 32 H 6.462152 0.000000 33 H 3.026365 4.157402 0.000000 34 H 4.431027 4.796508 4.801806 0.000000 35 H 2.815178 7.094086 4.788380 3.516145 0.000000 36 H 7.817269 8.578306 8.518291 5.223722 5.213367 37 H 9.068793 8.102959 9.157919 5.589485 6.807823 38 H 10.965900 8.790630 10.748129 6.967221 8.935856 39 H 9.398053 7.080945 9.305248 4.978609 8.066157 40 H 7.088598 6.231429 7.420602 2.734991 5.603892 41 H 3.370377 5.081319 3.920024 3.164997 4.530006 42 H 3.392262 7.886073 4.573842 6.930390 6.068145 43 H 2.136273 7.997534 4.035302 6.554207 4.565163 44 H 2.765873 5.160883 2.730497 3.622991 2.601612 45 H 4.082152 4.582242 3.811963 2.536306 3.035933 46 H 4.264365 7.232205 6.104605 2.670036 3.062526 47 H 4.444003 8.477576 6.767782 3.928396 2.525505 48 H 3.091669 7.759001 5.621791 3.762176 2.483258 36 37 38 39 40 36 H 0.000000 37 H 2.329300 0.000000 38 H 4.730644 2.467521 0.000000 39 H 6.297211 4.959759 4.299668 0.000000 40 H 4.747853 4.296825 4.960243 2.483113 0.000000 41 H 8.202711 8.752977 10.025665 7.299708 5.422836 42 H 11.084327 12.182085 13.848882 11.544608 9.479392 43 H 9.694425 11.092166 13.060798 11.505618 9.205468 44 H 6.002190 7.022343 8.976616 8.258188 6.077779 45 H 4.753849 5.406592 7.237683 6.633205 4.568784 46 H 5.824320 6.876559 8.443236 6.326244 3.981218 47 H 5.435955 7.020701 8.909430 7.519511 5.117834 48 H 6.733462 8.118110 9.919273 8.036133 5.646963 41 42 43 44 45 41 H 0.000000 42 H 4.292216 0.000000 43 H 4.956579 2.528163 0.000000 44 H 4.422267 5.903259 4.470284 0.000000 45 H 4.544882 7.153393 6.046248 1.775774 0.000000 46 H 3.530836 6.472857 6.104791 4.763425 4.384937 47 H 4.926206 6.947047 6.032176 4.945645 4.831420 48 H 3.567183 5.210061 4.607063 4.431342 4.733274 46 47 48 46 H 0.000000 47 H 1.777697 0.000000 48 H 1.772281 1.774837 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343331 0.0740971 0.0660967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.4845663787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.4302002586 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000732 0.000717 -0.001157 Rot= 1.000000 -0.000035 0.000008 -0.000019 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(RAPF) = -1794.24254018 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005494 0.000066241 -0.000003265 2 9 -0.000045291 -0.000001225 -0.000029612 3 9 0.000019348 -0.000001303 -0.000016127 4 8 0.000012337 0.000007397 -0.000019526 5 7 0.000043005 0.000031522 -0.000122111 6 7 -0.000027337 0.000082467 0.000100091 7 7 -0.000005667 0.000002125 -0.000007394 8 7 -0.000026667 -0.000005950 0.000037725 9 7 0.000018136 0.000003999 -0.000004090 10 6 0.000002668 -0.000073308 -0.000042020 11 6 -0.000020268 0.000018713 0.000055149 12 6 -0.000028690 0.000011327 0.000011274 13 6 0.000033015 0.000089623 0.000002597 14 6 -0.000043204 -0.000083312 -0.000013639 15 6 -0.000033652 -0.000015447 0.000003346 16 6 -0.000048018 -0.000048841 0.000008430 17 6 -0.000015738 -0.000050890 -0.000025914 18 6 0.000022556 0.000010329 -0.000012398 19 6 -0.000038111 -0.000007369 0.000012840 20 6 0.000001974 0.000014990 -0.000001615 21 6 -0.000005684 0.000003675 -0.000004491 22 6 0.000014632 -0.000008024 0.000006421 23 6 0.000010827 0.000010309 -0.000009876 24 6 0.000008578 -0.000006881 0.000010238 25 6 -0.000007245 -0.000009282 -0.000017899 26 6 0.000033278 -0.000023642 -0.000011255 27 6 -0.000026455 -0.000006804 0.000023912 28 6 -0.000006072 0.000004886 0.000004338 29 6 -0.000008193 -0.000001393 0.000008915 30 6 0.000002384 -0.000003757 -0.000009318 31 6 0.000024784 0.000045330 0.000025745 32 1 -0.000003962 0.000001728 0.000002803 33 1 -0.000000864 -0.000004877 -0.000003933 34 1 0.000031307 -0.000020153 -0.000005675 35 1 0.000028575 -0.000002880 0.000010821 36 1 0.000000600 -0.000010893 0.000000210 37 1 -0.000003896 0.000002443 -0.000002688 38 1 0.000001455 -0.000001045 0.000004694 39 1 0.000003739 0.000000597 0.000000783 40 1 0.000002203 0.000005116 0.000004578 41 1 0.000003153 -0.000003108 0.000003867 42 1 0.000001055 -0.000002848 -0.000005403 43 1 -0.000000788 0.000000860 -0.000004393 44 1 0.000047076 0.000009233 0.000041559 45 1 0.000011447 -0.000003793 -0.000007083 46 1 0.000003207 -0.000003452 -0.000003172 47 1 0.000007471 -0.000012421 -0.000002645 48 1 0.000001496 -0.000010011 0.000005204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122111 RMS 0.000026943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161152 RMS 0.000022478 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 DE= -9.04D-07 DEPred=-1.32D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.7838D-01 3.0795D-02 Trust test= 6.83D-01 RLast= 1.03D-02 DXMaxT set to 1.06D-01 ITU= 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00280 0.00311 0.00485 0.00764 0.00971 Eigenvalues --- 0.01070 0.01160 0.01217 0.01417 0.01604 Eigenvalues --- 0.01690 0.01704 0.01792 0.01842 0.02014 Eigenvalues --- 0.02063 0.02070 0.02127 0.02134 0.02140 Eigenvalues --- 0.02174 0.02174 0.02180 0.02204 0.02210 Eigenvalues --- 0.02212 0.02228 0.02236 0.02244 0.02256 Eigenvalues --- 0.02261 0.02350 0.02378 0.02448 0.02515 Eigenvalues --- 0.02579 0.03261 0.04017 0.04563 0.04794 Eigenvalues --- 0.05167 0.05508 0.05561 0.05652 0.05897 Eigenvalues --- 0.06009 0.07396 0.08150 0.09543 0.12795 Eigenvalues --- 0.15722 0.15982 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16009 0.16018 0.16745 0.17730 Eigenvalues --- 0.18412 0.19685 0.21095 0.21997 0.22386 Eigenvalues --- 0.22925 0.23126 0.23425 0.23492 0.23649 Eigenvalues --- 0.23850 0.24206 0.24497 0.24786 0.24989 Eigenvalues --- 0.24999 0.25008 0.25109 0.25222 0.25575 Eigenvalues --- 0.26802 0.27626 0.27899 0.29065 0.30613 Eigenvalues --- 0.31050 0.31122 0.33322 0.34420 0.34503 Eigenvalues --- 0.34567 0.34614 0.34722 0.34946 0.35338 Eigenvalues --- 0.35413 0.35424 0.35455 0.35497 0.35501 Eigenvalues --- 0.35678 0.35826 0.35842 0.35947 0.36077 Eigenvalues --- 0.39889 0.40947 0.41350 0.41775 0.42363 Eigenvalues --- 0.42930 0.43620 0.45352 0.45376 0.46015 Eigenvalues --- 0.46618 0.46782 0.47035 0.47047 0.47658 Eigenvalues --- 0.47727 0.48057 0.48296 0.49675 0.51792 Eigenvalues --- 0.53417 0.53796 0.54299 0.57336 0.58442 Eigenvalues --- 0.61757 0.63973 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-9.27845038D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07353 0.06688 -0.04616 -0.03418 -0.05964 RFO-DIIS coefs: 0.00703 -0.00746 Iteration 1 RMS(Cart)= 0.00165058 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28643 -0.00001 -0.00007 -0.00000 -0.00007 3.28636 R2 3.24375 0.00001 -0.00001 0.00002 0.00001 3.24376 R3 2.56616 0.00002 -0.00006 0.00005 -0.00001 2.56615 R4 2.53475 0.00002 -0.00004 0.00004 0.00000 2.53476 R5 2.64688 0.00004 -0.00005 0.00007 0.00003 2.64691 R6 1.84226 -0.00000 0.00007 -0.00003 0.00004 1.84230 R7 2.54857 0.00001 0.00003 0.00002 0.00006 2.54863 R8 2.54763 -0.00004 0.00003 -0.00004 -0.00000 2.54763 R9 2.71758 0.00002 -0.00012 0.00015 0.00003 2.71761 R10 2.49640 -0.00002 -0.00001 -0.00003 -0.00004 2.49636 R11 2.56603 0.00001 0.00002 -0.00000 0.00001 2.56605 R12 2.49021 -0.00001 -0.00002 -0.00001 -0.00002 2.49019 R13 2.46123 -0.00000 0.00005 -0.00002 0.00003 2.46125 R14 2.59967 -0.00004 0.00003 -0.00009 -0.00005 2.59961 R15 2.19698 0.00001 -0.00000 0.00001 0.00000 2.19698 R16 2.04303 -0.00000 0.00000 -0.00001 -0.00000 2.04303 R17 2.04274 0.00000 0.00001 -0.00002 -0.00000 2.04273 R18 2.93829 0.00007 -0.00015 0.00017 0.00002 2.93831 R19 2.06267 -0.00004 0.00004 -0.00008 -0.00003 2.06264 R20 2.06296 -0.00001 0.00002 -0.00003 -0.00001 2.06295 R21 2.95438 0.00016 -0.00014 0.00047 0.00034 2.95472 R22 2.87258 0.00001 -0.00013 0.00022 0.00009 2.87267 R23 2.89664 0.00003 -0.00006 0.00013 0.00007 2.89670 R24 2.83749 0.00002 -0.00005 0.00002 -0.00003 2.83745 R25 2.06720 -0.00003 0.00006 -0.00010 -0.00004 2.06716 R26 2.06360 0.00000 -0.00001 0.00001 -0.00000 2.06360 R27 2.06616 0.00000 -0.00000 0.00001 0.00001 2.06618 R28 2.06581 -0.00001 0.00001 -0.00003 -0.00002 2.06578 R29 2.59149 0.00001 0.00000 0.00001 0.00001 2.59150 R30 2.04240 0.00000 -0.00001 0.00001 0.00000 2.04240 R31 2.77207 0.00000 0.00002 -0.00003 -0.00002 2.77205 R32 2.70248 -0.00001 0.00000 -0.00002 -0.00002 2.70246 R33 2.64939 0.00000 -0.00001 0.00001 -0.00000 2.64939 R34 2.64888 0.00001 -0.00003 0.00002 -0.00000 2.64888 R35 2.61861 0.00001 -0.00002 0.00003 0.00001 2.61863 R36 2.05210 0.00000 -0.00001 0.00001 0.00001 2.05210 R37 2.64963 -0.00001 0.00000 -0.00001 -0.00000 2.64963 R38 2.05092 0.00000 -0.00001 0.00002 0.00001 2.05093 R39 2.64791 -0.00000 0.00000 0.00000 0.00000 2.64791 R40 2.62027 0.00002 -0.00002 0.00004 0.00002 2.62029 R41 2.05097 0.00000 -0.00001 0.00001 0.00001 2.05097 R42 2.04992 -0.00000 0.00001 -0.00000 0.00000 2.04992 R43 2.63513 -0.00002 0.00003 -0.00002 0.00001 2.63514 R44 2.63860 0.00005 -0.00006 0.00013 0.00007 2.63868 R45 2.62287 0.00001 -0.00001 0.00002 0.00000 2.62287 R46 2.04655 0.00001 0.00001 -0.00002 -0.00001 2.04654 R47 2.62372 -0.00000 0.00000 -0.00001 -0.00001 2.62372 R48 2.63004 -0.00001 0.00002 -0.00003 -0.00001 2.63003 R49 2.04971 0.00000 -0.00001 0.00001 0.00000 2.04972 R50 2.61952 0.00001 -0.00002 0.00003 0.00001 2.61953 R51 2.05044 0.00000 -0.00001 0.00002 0.00000 2.05044 A1 1.56265 -0.00001 0.00001 -0.00007 -0.00006 1.56260 A2 1.85999 0.00007 0.00001 0.00030 0.00031 1.86031 A3 1.91551 0.00002 0.00002 -0.00000 0.00001 1.91552 A4 2.10092 -0.00003 -0.00008 -0.00013 -0.00021 2.10071 A5 2.26084 0.00002 -0.00002 0.00018 0.00015 2.26099 A6 1.78257 -0.00002 -0.00002 -0.00001 -0.00003 1.78253 A7 1.78327 -0.00000 0.00002 -0.00002 -0.00000 1.78327 A8 1.96364 0.00001 -0.00007 -0.00001 -0.00007 1.96356 A9 2.01514 0.00001 0.00001 0.00002 0.00003 2.01517 A10 2.11982 -0.00000 -0.00000 -0.00002 -0.00002 2.11980 A11 2.14821 -0.00000 -0.00001 -0.00001 -0.00002 2.14819 A12 1.92817 -0.00000 -0.00003 0.00002 -0.00000 1.92816 A13 2.14358 0.00000 0.00003 0.00000 0.00004 2.14362 A14 2.21143 0.00000 -0.00001 -0.00002 -0.00003 2.21140 A15 1.94120 -0.00001 -0.00020 0.00022 0.00002 1.94122 A16 1.91273 -0.00003 0.00002 -0.00005 -0.00003 1.91270 A17 1.85871 0.00001 0.00006 -0.00020 -0.00014 1.85857 A18 1.93005 0.00003 -0.00007 0.00023 0.00016 1.93021 A19 1.91955 0.00001 0.00018 -0.00019 -0.00001 1.91954 A20 1.89990 -0.00001 0.00001 -0.00002 -0.00001 1.89988 A21 1.92169 -0.00000 0.00013 -0.00018 -0.00005 1.92165 A22 1.92885 0.00001 0.00002 -0.00005 -0.00002 1.92882 A23 1.86873 -0.00002 -0.00004 0.00001 -0.00003 1.86870 A24 1.91453 0.00005 -0.00013 0.00027 0.00014 1.91467 A25 1.89868 -0.00001 -0.00005 0.00012 0.00008 1.89876 A26 1.93072 -0.00002 0.00007 -0.00019 -0.00012 1.93061 A27 1.93597 0.00002 -0.00012 0.00031 0.00020 1.93617 A28 1.91483 0.00009 -0.00039 0.00051 0.00012 1.91495 A29 1.89057 -0.00005 0.00025 -0.00034 -0.00010 1.89047 A30 1.91576 -0.00007 0.00012 -0.00024 -0.00012 1.91564 A31 1.91151 0.00002 -0.00003 0.00004 0.00001 1.91152 A32 1.89457 -0.00001 0.00017 -0.00029 -0.00011 1.89446 A33 1.91640 -0.00000 0.00005 0.00000 0.00005 1.91645 A34 1.93358 0.00001 -0.00007 0.00011 0.00003 1.93362 A35 1.92694 0.00001 -0.00004 0.00005 0.00002 1.92696 A36 1.90012 -0.00001 0.00004 -0.00009 -0.00005 1.90007 A37 1.89186 -0.00001 0.00005 -0.00006 -0.00002 1.89185 A38 1.89414 -0.00001 -0.00003 -0.00001 -0.00004 1.89411 A39 1.98100 0.00000 0.00004 0.00005 0.00009 1.98109 A40 2.14688 -0.00002 0.00015 -0.00015 -0.00000 2.14688 A41 2.15530 0.00002 -0.00018 0.00010 -0.00009 2.15521 A42 1.92694 0.00001 -0.00002 0.00004 0.00002 1.92696 A43 2.11189 0.00000 -0.00002 0.00001 -0.00001 2.11188 A44 2.24393 -0.00001 0.00004 -0.00003 0.00000 2.24393 A45 1.99045 -0.00001 0.00003 -0.00002 0.00001 1.99046 A46 2.08317 0.00000 0.00002 -0.00002 -0.00000 2.08317 A47 2.20949 0.00001 -0.00005 0.00004 -0.00001 2.20947 A48 2.11749 -0.00001 0.00002 -0.00003 -0.00001 2.11748 A49 2.08920 0.00001 -0.00001 0.00002 0.00000 2.08920 A50 2.07650 -0.00000 -0.00000 0.00001 0.00000 2.07650 A51 2.10787 0.00000 0.00000 -0.00001 -0.00001 2.10787 A52 2.09512 -0.00000 0.00001 -0.00001 0.00000 2.09512 A53 2.07996 0.00000 -0.00001 0.00002 0.00000 2.07996 A54 2.09103 -0.00000 0.00002 -0.00000 0.00001 2.09105 A55 2.10477 0.00000 -0.00004 0.00001 -0.00002 2.10475 A56 2.08733 -0.00000 0.00002 -0.00001 0.00001 2.08733 A57 2.09371 -0.00001 0.00002 -0.00003 -0.00000 2.09371 A58 2.09726 0.00000 0.00001 0.00001 0.00002 2.09727 A59 2.09221 0.00001 -0.00003 0.00002 -0.00001 2.09220 A60 2.09215 -0.00000 0.00002 -0.00001 0.00001 2.09216 A61 2.08766 -0.00000 0.00001 0.00000 0.00001 2.08767 A62 2.10337 0.00000 -0.00003 0.00001 -0.00002 2.10335 A63 2.10652 -0.00000 0.00000 -0.00001 -0.00000 2.10652 A64 2.07899 0.00000 -0.00000 0.00001 0.00001 2.07900 A65 2.09765 0.00000 -0.00000 -0.00000 -0.00000 2.09765 A66 2.09793 -0.00007 0.00003 -0.00010 -0.00007 2.09786 A67 2.13700 0.00007 -0.00006 0.00016 0.00010 2.13710 A68 2.04736 -0.00000 0.00004 -0.00006 -0.00002 2.04733 A69 2.09467 0.00001 -0.00004 0.00006 0.00002 2.09470 A70 2.08449 -0.00001 -0.00001 -0.00001 -0.00003 2.08446 A71 2.10393 -0.00000 0.00005 -0.00004 0.00001 2.10393 A72 2.07432 0.00001 -0.00001 0.00003 0.00002 2.07434 A73 2.07678 -0.00000 0.00001 -0.00002 -0.00001 2.07677 A74 2.13208 -0.00000 0.00000 -0.00001 -0.00001 2.13207 A75 2.06616 0.00001 0.00001 0.00000 0.00001 2.06617 A76 2.09502 -0.00000 0.00000 -0.00001 -0.00000 2.09501 A77 2.12200 -0.00000 -0.00001 0.00000 -0.00001 2.12200 A78 2.08169 0.00001 -0.00001 0.00002 0.00001 2.08170 A79 2.12211 -0.00001 0.00002 -0.00004 -0.00002 2.12209 A80 2.07939 -0.00000 -0.00000 0.00001 0.00001 2.07940 A81 2.08512 0.00006 -0.00011 0.00020 0.00008 2.08520 A82 2.05359 -0.00004 0.00011 -0.00018 -0.00006 2.05353 A83 2.14441 -0.00002 0.00000 -0.00001 -0.00001 2.14440 A84 3.13936 0.00003 -0.00001 0.00100 0.00099 3.14036 A85 3.14502 -0.00002 0.00000 -0.00059 -0.00059 3.14442 D1 -0.00014 -0.00003 -0.00013 -0.00055 -0.00068 -0.00082 D2 -3.13999 -0.00004 0.00066 -0.00154 -0.00088 -3.14087 D3 0.00770 0.00003 0.00012 0.00062 0.00074 0.00845 D4 -3.10498 0.00001 0.00008 0.00021 0.00030 -3.10469 D5 1.18708 0.00003 0.00021 0.00034 0.00055 1.18762 D6 -0.93073 -0.00003 0.00028 0.00014 0.00042 -0.93031 D7 -3.03472 0.00001 0.00020 0.00039 0.00060 -3.03413 D8 0.01305 -0.00005 0.00012 -0.00073 -0.00060 0.01244 D9 3.04871 -0.00003 -0.00071 -0.00026 -0.00097 3.04775 D10 -0.01577 0.00004 -0.00014 0.00055 0.00041 -0.01536 D11 3.12924 0.00001 0.00024 0.00008 0.00032 3.12956 D12 -3.03881 0.00003 0.00080 0.00005 0.00085 -3.03796 D13 0.10620 -0.00000 0.00118 -0.00043 0.00075 0.10695 D14 -1.58333 -0.00002 -0.00079 -0.00068 -0.00147 -1.58480 D15 2.56036 -0.00004 -0.00059 -0.00108 -0.00167 2.55870 D16 0.50798 -0.00002 -0.00064 -0.00092 -0.00156 0.50643 D17 1.42888 -0.00001 -0.00181 -0.00012 -0.00193 1.42695 D18 -0.71062 -0.00002 -0.00160 -0.00052 -0.00213 -0.71274 D19 -2.76299 -0.00000 -0.00166 -0.00036 -0.00202 -2.76501 D20 -0.00668 0.00004 -0.00007 0.00070 0.00063 -0.00606 D21 3.12768 0.00001 -0.00002 0.00006 0.00003 3.12771 D22 -0.00231 -0.00002 -0.00001 -0.00039 -0.00040 -0.00271 D23 -3.13654 0.00001 -0.00006 0.00027 0.00021 -3.13634 D24 0.01067 -0.00001 0.00009 -0.00011 -0.00002 0.01065 D25 -3.13450 0.00002 -0.00031 0.00039 0.00008 -3.13442 D26 -0.00755 0.00002 0.00010 0.00032 0.00042 -0.00713 D27 3.13229 0.00003 -0.00069 0.00131 0.00062 3.13291 D28 0.01386 0.00001 -0.00001 0.00018 0.00017 0.01403 D29 -3.14046 0.00000 -0.00011 0.00005 -0.00006 -3.14052 D30 0.88116 -0.00001 0.00060 -0.00012 0.00048 0.88164 D31 3.00749 0.00003 0.00062 -0.00011 0.00051 3.00800 D32 -1.16167 0.00003 0.00060 -0.00010 0.00050 -1.16117 D33 3.01064 -0.00003 0.00044 0.00013 0.00057 3.01121 D34 -1.14621 0.00000 0.00047 0.00013 0.00060 -1.14562 D35 0.96781 0.00000 0.00044 0.00015 0.00059 0.96840 D36 -1.17364 -0.00002 0.00053 0.00012 0.00065 -1.17299 D37 0.95269 0.00002 0.00055 0.00013 0.00068 0.95337 D38 3.06672 0.00002 0.00053 0.00014 0.00067 3.06739 D39 -1.02062 0.00003 -0.00001 -0.00002 -0.00003 -1.02064 D40 1.09884 0.00001 -0.00020 0.00023 0.00003 1.09887 D41 -3.11900 0.00002 -0.00006 -0.00003 -0.00009 -3.11910 D42 3.14052 0.00000 -0.00010 0.00005 -0.00004 3.14048 D43 -1.02321 -0.00002 -0.00028 0.00030 0.00002 -1.02320 D44 1.04214 -0.00001 -0.00015 0.00004 -0.00011 1.04203 D45 1.04593 -0.00000 0.00000 -0.00016 -0.00016 1.04577 D46 -3.11780 -0.00003 -0.00018 0.00009 -0.00010 -3.11790 D47 -1.05246 -0.00001 -0.00005 -0.00017 -0.00022 -1.05268 D48 -0.05006 0.00000 0.00020 0.00009 0.00029 -0.04977 D49 3.13856 0.00000 -0.00003 0.00008 0.00005 3.13861 D50 2.02627 -0.00002 0.00031 -0.00005 0.00026 2.02653 D51 -1.06830 -0.00002 0.00008 -0.00006 0.00002 -1.06828 D52 -2.15285 0.00002 0.00016 0.00025 0.00041 -2.15244 D53 1.03576 0.00002 -0.00007 0.00024 0.00017 1.03594 D54 0.99855 0.00003 0.00012 -0.00037 -0.00025 0.99830 D55 3.09795 0.00003 0.00016 -0.00042 -0.00026 3.09769 D56 -1.08641 0.00004 0.00005 -0.00032 -0.00027 -1.08669 D57 -1.12036 -0.00004 0.00061 -0.00105 -0.00045 -1.12080 D58 0.97904 -0.00004 0.00065 -0.00110 -0.00045 0.97859 D59 3.07786 -0.00004 0.00054 -0.00101 -0.00047 3.07739 D60 3.08444 0.00000 0.00034 -0.00058 -0.00024 3.08420 D61 -1.09935 -0.00000 0.00038 -0.00062 -0.00025 -1.09960 D62 0.99947 0.00000 0.00027 -0.00053 -0.00026 0.99921 D63 2.34184 -0.00002 -0.00040 -0.00063 -0.00103 2.34081 D64 -0.79784 -0.00003 0.00047 -0.00172 -0.00125 -0.79909 D65 -1.80979 0.00001 -0.00072 -0.00007 -0.00079 -1.81058 D66 1.33371 0.00000 0.00015 -0.00115 -0.00100 1.33271 D67 0.27898 -0.00001 -0.00058 -0.00034 -0.00092 0.27806 D68 -2.86071 -0.00002 0.00029 -0.00143 -0.00113 -2.86184 D69 -0.01366 -0.00003 -0.00009 -0.00059 -0.00068 -0.01434 D70 -3.14143 -0.00002 0.00002 -0.00045 -0.00043 3.14132 D71 3.09625 -0.00000 -0.00005 -0.00014 -0.00019 3.09606 D72 -0.03153 0.00000 0.00006 -0.00000 0.00006 -0.03147 D73 2.85030 -0.00000 -0.00016 -0.00023 -0.00039 2.84991 D74 -0.29072 -0.00000 -0.00016 -0.00025 -0.00041 -0.29113 D75 -0.30577 -0.00001 -0.00028 -0.00037 -0.00065 -0.30642 D76 2.83640 -0.00001 -0.00028 -0.00039 -0.00067 2.83573 D77 3.12873 -0.00000 -0.00002 -0.00004 -0.00006 3.12867 D78 -0.03666 -0.00000 -0.00003 -0.00005 -0.00008 -0.03674 D79 -0.01344 0.00000 -0.00002 -0.00001 -0.00004 -0.01347 D80 3.10436 -0.00000 -0.00004 -0.00002 -0.00006 3.10430 D81 -3.13210 0.00000 0.00002 0.00003 0.00006 -3.13204 D82 0.00290 0.00000 0.00001 0.00011 0.00012 0.00302 D83 0.01005 -0.00000 0.00003 0.00001 0.00004 0.01009 D84 -3.13814 0.00000 0.00001 0.00009 0.00010 -3.13804 D85 0.00697 -0.00000 0.00001 0.00000 0.00001 0.00698 D86 3.13738 -0.00000 -0.00001 0.00001 0.00000 3.13739 D87 -3.11103 0.00000 0.00002 0.00001 0.00003 -3.11100 D88 0.01938 0.00000 0.00001 0.00002 0.00002 0.01941 D89 3.14115 0.00000 -0.00002 0.00006 0.00004 3.14119 D90 0.00302 0.00000 0.00001 0.00001 0.00002 0.00304 D91 0.01062 0.00000 -0.00000 0.00005 0.00005 0.01067 D92 -3.12751 0.00000 0.00002 0.00001 0.00003 -3.12748 D93 3.13871 -0.00000 0.00002 -0.00006 -0.00004 3.13867 D94 -0.00076 -0.00000 0.00002 -0.00008 -0.00006 -0.00082 D95 -0.00635 -0.00000 -0.00001 -0.00002 -0.00002 -0.00637 D96 3.13736 -0.00000 -0.00000 -0.00004 -0.00004 3.13732 D97 -0.00026 0.00000 -0.00001 0.00000 -0.00001 -0.00027 D98 -3.13519 -0.00000 0.00000 -0.00008 -0.00007 -3.13526 D99 3.13919 0.00000 -0.00002 0.00002 0.00001 3.13920 D100 0.00426 -0.00000 -0.00000 -0.00006 -0.00006 0.00421 D101 -3.09773 -0.00001 -0.00028 0.00003 -0.00025 -3.09798 D102 0.02907 -0.00000 -0.00016 -0.00006 -0.00022 0.02885 D103 -0.00080 -0.00000 -0.00006 0.00004 -0.00002 -0.00082 D104 3.12601 0.00000 0.00006 -0.00005 0.00001 3.12601 D105 -0.03453 -0.00002 0.00017 -0.00042 -0.00025 -0.03478 D106 3.09477 0.00001 0.00024 0.00013 0.00037 3.09514 D107 -3.13039 -0.00002 -0.00005 -0.00043 -0.00048 -3.13087 D108 -0.00109 0.00000 0.00002 0.00013 0.00015 -0.00095 D109 3.14141 0.00000 0.00003 -0.00001 0.00002 3.14144 D110 0.00229 -0.00000 0.00005 -0.00015 -0.00010 0.00219 D111 0.01478 -0.00000 -0.00008 0.00008 -0.00001 0.01477 D112 -3.12435 -0.00000 -0.00006 -0.00006 -0.00013 -3.12447 D113 -3.14096 -0.00000 0.00002 -0.00005 -0.00002 -3.14098 D114 -0.00159 0.00000 -0.00003 0.00006 0.00004 -0.00155 D115 -0.00183 0.00000 0.00000 0.00009 0.00009 -0.00174 D116 3.13754 0.00001 -0.00005 0.00020 0.00015 3.13769 D117 -0.00006 0.00000 -0.00005 0.00007 0.00003 -0.00003 D118 3.14131 0.00001 -0.00002 0.00012 0.00010 3.14141 D119 -3.13939 -0.00000 0.00000 -0.00004 -0.00003 -3.13943 D120 0.00198 0.00000 0.00003 0.00001 0.00004 0.00202 D121 3.13104 0.00002 0.00010 0.00036 0.00046 3.13150 D122 0.00153 -0.00001 0.00004 -0.00019 -0.00015 0.00138 D123 -0.01034 0.00001 0.00007 0.00032 0.00039 -0.00995 D124 -3.13984 -0.00001 0.00001 -0.00023 -0.00022 -3.14007 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008495 0.000006 NO RMS Displacement 0.001651 0.000004 NO Predicted change in Energy=-4.598981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.000094 7.957800 6.675198 2 9 0 -2.062877 10.765661 2.813646 3 9 0 2.427679 9.543485 0.018919 4 8 0 1.046031 8.396579 4.455045 5 7 0 1.091099 11.113486 5.117491 6 7 0 2.055245 10.808498 6.009863 7 7 0 2.798034 12.353070 4.528711 8 7 0 -0.523130 7.366292 6.469303 9 7 0 3.814966 4.341598 11.956195 10 6 0 3.052465 11.580042 5.615711 11 6 0 1.555219 12.024613 4.238888 12 6 0 -0.154662 10.395017 5.119303 13 6 0 -0.094019 9.160816 4.175510 14 6 0 -1.387315 8.299632 4.350138 15 6 0 -1.357672 7.074121 3.429848 16 6 0 -1.512640 7.857936 5.779735 17 6 0 -2.204917 7.291993 8.042987 18 6 0 -0.886286 7.046791 7.757118 19 6 0 3.020256 4.805798 11.245858 20 6 0 0.115451 6.481654 8.667592 21 6 0 -0.089312 6.461121 10.054400 22 6 0 0.857963 5.910636 10.902841 23 6 0 2.040229 5.374272 10.373211 24 6 0 2.260064 5.400575 8.989600 25 6 0 1.304193 5.950098 8.148772 26 6 0 0.035537 9.647176 2.741101 27 6 0 1.179975 9.352033 2.001065 28 6 0 1.317153 9.841635 0.709587 29 6 0 0.344371 10.631293 0.111406 30 6 0 -0.802453 10.933473 0.839734 31 6 0 -0.936378 10.440772 2.128470 32 1 0 3.998828 11.589804 6.138328 33 1 0 0.958163 12.410348 3.424502 34 1 0 0.910318 8.007148 5.338425 35 1 0 -2.251371 8.922676 4.101487 36 1 0 -2.743770 7.094838 8.958890 37 1 0 -0.988138 6.899420 10.477773 38 1 0 0.698231 5.899775 11.976273 39 1 0 3.178472 4.987810 8.584520 40 1 0 1.466498 5.967813 7.076357 41 1 0 1.962434 8.751290 2.447967 42 1 0 0.488884 10.998564 -0.898902 43 1 0 -1.595260 11.546094 0.423228 44 1 0 -0.963978 11.065042 4.823591 45 1 0 -0.323520 10.070228 6.147764 46 1 0 -0.465172 6.479147 3.634636 47 1 0 -2.241935 6.450245 3.585802 48 1 0 -1.332223 7.384801 2.382068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865599 0.000000 3 F 8.733909 5.428563 0.000000 4 O 4.636025 4.239345 4.785766 0.000000 5 N 5.396542 3.921256 5.499707 2.796864 0.000000 6 N 5.841712 5.213115 6.134360 3.041928 1.348675 7 N 7.585782 5.393493 5.326270 4.327674 2.190172 8 N 2.554922 5.224017 7.419898 2.753360 4.298208 9 N 9.349378 12.625522 13.095142 8.965329 10.002289 10 C 7.132785 5.889101 5.988489 3.937938 2.076741 11 C 6.574607 4.087407 4.972455 3.669963 1.348148 12 C 4.056762 3.015745 5.779922 2.424181 1.438097 13 C 4.017581 2.882117 4.876745 1.400683 2.470780 14 C 2.850230 2.983034 5.904304 2.437535 3.827420 15 C 3.743092 3.808476 5.662250 2.928773 5.016083 16 C 1.739065 4.189906 7.180124 2.931166 4.220975 17 C 1.716522 6.279534 9.534979 4.966095 5.833186 18 C 2.543358 6.297005 8.780408 4.057026 5.236000 19 C 8.189667 11.509144 12.200040 7.931356 9.003636 20 C 3.981866 7.574068 9.461540 4.720007 5.916838 21 C 4.704434 8.651737 10.795698 6.032229 6.885561 22 C 6.078523 9.876115 11.581077 6.912985 7.784233 23 C 6.764227 10.151334 11.168877 6.719186 7.839772 24 C 6.290081 9.252804 9.882556 5.568852 6.999790 25 C 4.972843 7.936648 8.959306 4.437966 5.991215 26 C 5.248444 2.378993 3.625378 2.350042 2.985214 27 C 6.423736 3.629700 2.349962 2.636826 3.580883 28 C 7.601051 4.087235 1.341336 4.023699 4.593291 29 C 7.836861 3.621464 2.352031 4.934924 5.084388 30 C 6.909190 2.348011 3.611032 4.787818 4.681576 31 C 5.576451 1.357946 4.070897 3.677175 3.673888 32 H 7.903454 6.962542 6.641016 4.663597 3.118313 33 H 6.786752 3.493540 4.687896 4.144886 2.136758 34 H 4.132883 4.777425 5.741068 0.974902 3.119428 35 H 2.848783 2.256249 6.240694 3.357773 4.123593 36 H 2.454720 7.190451 10.614275 6.028411 6.753673 37 H 4.430317 8.651111 11.315763 6.530894 7.128408 38 H 6.783396 10.735656 12.619268 7.932457 8.624385 39 H 7.116251 9.703519 9.730744 5.763642 7.341752 40 H 4.906263 7.324379 7.969738 3.598190 5.518698 41 H 6.567023 4.516031 2.596979 2.234720 3.669544 42 H 8.876160 4.510957 2.592022 5.978753 6.047550 43 H 7.344150 2.557701 4.511978 5.757726 5.425844 44 H 4.150804 2.310213 6.074812 3.361050 2.076552 45 H 3.450303 3.824308 6.738641 2.746282 2.037400 46 H 4.225786 4.647675 5.552671 2.575529 5.108614 47 H 3.520213 4.387608 6.640488 3.918484 5.933044 48 H 4.641238 3.485733 4.937738 3.313158 5.220931 6 7 8 9 10 6 N 0.000000 7 N 2.265226 0.000000 8 N 4.325261 6.297935 0.000000 9 N 8.959702 10.972026 7.620619 0.000000 10 C 1.321016 1.357895 5.591885 9.652885 0.000000 11 C 2.205747 1.317751 5.567248 11.121691 2.082074 12 C 2.418213 3.591821 3.336382 9.957153 3.454905 13 C 3.270939 4.321945 2.943796 9.952089 4.222226 14 C 4.571686 5.829185 2.471598 10.029050 5.663428 15 C 5.678913 6.807694 3.165455 10.340282 6.673127 16 C 4.635577 6.352417 1.302439 8.882379 5.892466 17 C 5.886288 7.936886 2.304433 7.762540 7.205491 18 C 5.084874 7.221732 1.375657 6.859452 6.375715 19 C 8.023670 10.105976 6.475121 1.162594 8.808516 20 C 5.435798 7.668123 2.454148 5.392695 6.628241 21 C 6.313247 8.578174 3.722964 4.832451 7.468338 22 C 7.025935 9.268137 4.866479 3.509316 8.056782 23 C 6.969207 9.134335 5.077347 2.592671 7.884796 24 C 6.177897 8.278051 4.238173 3.512810 7.084972 25 C 5.361255 7.505628 2.857504 4.836085 6.416317 26 C 4.014062 4.260141 4.406135 11.284998 4.593605 27 C 4.354061 4.244211 5.177729 11.452171 4.640679 28 C 5.438063 4.804792 6.533628 12.766192 5.486659 29 C 6.144127 5.338311 7.199698 13.852953 6.207357 30 C 5.908663 5.346711 6.670446 13.724033 6.171581 31 C 4.914289 4.833618 5.335356 12.504373 5.419377 32 H 2.098680 2.148337 6.196426 9.296121 1.081123 33 H 3.233204 2.146551 6.075157 12.085356 3.142755 34 H 3.099879 4.806885 1.935033 8.103586 4.175075 35 H 5.073970 6.119364 3.318991 10.930835 6.122511 36 H 6.746745 8.831029 3.347085 7.718885 8.055447 37 H 6.671228 8.914523 4.062270 5.638970 7.866024 38 H 7.844431 10.075732 5.828303 3.484588 8.846728 39 H 6.463041 8.416732 4.881923 3.491548 7.230990 40 H 4.991619 7.002499 2.506566 5.654440 6.012145 41 H 4.114343 4.242705 4.926194 10.643479 4.384587 42 H 7.086653 6.051929 8.276957 14.853671 7.024974 43 H 6.714219 6.066897 7.428003 14.635048 6.968816 44 H 3.254039 3.987318 4.072280 10.904909 4.126076 45 H 2.494510 4.192469 2.730293 9.147794 3.736294 46 H 5.544139 6.778706 2.970811 9.598804 6.505194 47 H 6.583024 7.818805 3.479657 10.544947 7.646308 48 H 6.029721 6.808142 4.166588 11.287981 6.876189 11 12 13 14 15 11 C 0.000000 12 C 2.520795 0.000000 13 C 3.305350 1.554887 0.000000 14 C 4.748302 2.549841 1.563569 0.000000 15 C 5.800591 3.915334 2.550907 1.532869 0.000000 16 C 5.398812 2.952466 2.506695 1.501515 2.482005 17 C 7.141953 4.730775 4.785996 3.914197 4.695353 18 C 6.566400 4.324807 4.233757 3.664444 4.352954 19 C 10.166379 8.879985 8.868749 8.898567 9.241295 20 C 7.239527 5.289397 5.234556 4.919731 5.473122 21 C 8.214446 6.311497 6.469136 6.132172 6.772680 22 C 9.070566 7.388125 7.531728 7.327106 7.880886 23 C 9.060475 7.591375 7.569969 7.522180 7.914891 24 C 8.181929 6.764211 6.546494 6.575143 6.841024 25 C 7.228413 5.573441 5.296274 5.214800 5.533281 26 C 3.194528 2.500257 1.520152 2.535623 3.005997 27 C 3.505901 3.548588 2.527417 3.635474 3.697290 28 C 4.156686 4.681674 3.803623 4.790150 4.713135 29 C 4.521460 5.038243 4.344127 5.138311 5.153881 30 C 4.278254 4.361683 3.843383 4.427429 4.680978 31 C 3.629114 3.091643 2.556996 3.118275 3.633925 32 H 3.125406 4.440429 5.148207 6.559984 7.511281 33 H 1.080968 2.858721 3.497221 4.822453 5.817081 34 H 4.214844 2.623760 1.921462 2.518209 3.107569 35 H 4.912334 2.756797 2.171717 1.093894 2.160313 36 H 8.066128 5.686571 5.845525 4.952988 5.700175 37 H 8.465221 6.451905 6.755137 6.298241 7.059768 38 H 9.905312 8.243341 8.491993 8.262369 8.868326 39 H 8.428290 7.235702 6.896560 7.052982 7.176345 40 H 6.689090 5.104738 4.587526 4.584091 4.743087 41 H 3.753381 3.784173 2.716821 3.878539 3.847088 42 H 5.346656 6.082534 5.428329 6.193285 6.127732 43 H 4.971294 5.045139 4.692856 5.099351 5.393955 44 H 2.758444 1.091500 2.191555 2.837405 4.245582 45 H 3.315583 1.091665 2.183915 2.738271 4.175308 46 H 5.932900 4.199368 2.760733 2.162511 1.092011 47 H 6.776318 4.719064 3.508347 2.175964 1.093373 48 H 5.771738 4.235623 2.811372 2.171002 1.093166 16 17 18 19 20 16 C 0.000000 17 C 2.433484 0.000000 18 C 2.227177 1.371362 0.000000 19 C 7.729242 6.613772 5.696878 0.000000 20 C 3.589505 2.535920 1.466908 4.230111 0.000000 21 C 4.716960 3.035114 2.501136 3.718747 1.401994 22 C 5.971428 4.412273 3.772112 2.452313 2.423577 23 C 6.315971 5.208538 4.266820 1.430079 2.800036 24 C 5.529480 4.940607 3.758798 2.454047 2.423177 25 C 4.145688 3.758421 2.480791 3.721053 1.401725 26 C 3.851172 6.219044 5.724699 10.231245 6.719390 27 C 4.874510 7.225377 6.535726 10.465231 7.335861 28 C 6.135894 8.525515 7.895188 11.801407 8.721433 29 C 6.577991 8.975510 8.533469 12.848065 9.512109 30 C 5.862329 8.192321 7.934956 12.666843 9.051884 31 C 4.509419 6.819494 6.572921 11.425175 7.716286 32 H 6.665711 7.783660 6.864676 8.547935 6.897172 33 H 5.690030 7.585053 7.137317 11.102027 7.959243 34 H 2.467335 4.186979 3.162301 7.042602 3.747305 35 H 2.120357 4.265760 4.329670 9.786765 5.692956 36 H 3.493569 1.080792 2.212874 6.610138 2.938707 37 H 4.823423 2.750064 2.726547 4.586984 2.160832 38 H 6.864359 5.083039 4.650549 2.668725 3.409632 39 H 6.173408 5.880765 4.631010 2.672243 3.408895 40 H 3.758863 4.020835 2.676419 4.598824 2.149741 41 H 4.896417 7.127454 6.261597 9.699936 6.873596 42 H 7.646819 10.047518 9.614275 13.865547 10.585827 43 H 6.503961 8.748130 8.633210 13.559642 9.825712 44 H 3.391279 5.112762 4.975737 9.813143 6.078565 45 H 2.538442 3.853585 3.471008 8.055161 4.406823 46 H 2.756755 4.808429 4.182633 8.536920 5.066337 47 H 2.706808 4.536122 4.426458 9.437760 5.602039 48 H 3.435192 5.728543 5.404097 10.205983 6.513005 21 22 23 24 25 21 C 0.000000 22 C 1.385719 0.000000 23 C 2.412018 1.402123 0.000000 24 C 2.788929 2.426219 1.401213 0.000000 25 C 2.415454 2.790264 2.412769 1.386599 0.000000 26 C 7.978150 9.013996 8.973606 7.875651 6.672390 27 C 8.650125 9.549268 9.308891 8.100632 7.027296 28 C 10.036511 10.934626 10.670792 9.443025 8.395577 29 C 10.790809 11.789973 11.654049 10.481061 9.350621 30 C 10.267452 11.368905 11.396173 10.315633 9.093626 31 C 8.909293 10.036502 10.124493 9.093730 7.837751 32 H 7.638841 8.050998 7.771948 7.032752 6.565762 33 H 8.969172 9.908675 9.947954 9.044456 8.010823 34 H 5.062596 5.946497 5.792910 4.684775 3.504946 35 H 6.794919 8.062181 8.387105 7.526745 6.152948 36 H 2.940729 4.260723 5.277054 5.282975 4.284008 37 H 1.085927 2.136929 3.392347 3.874534 3.402975 38 H 2.151494 1.085306 2.155672 3.407160 3.875498 39 H 3.874224 3.407490 2.155079 1.085329 2.151464 40 H 3.395974 3.874992 3.398633 2.147559 1.084772 41 H 8.204411 8.987439 8.615091 7.355871 6.385854 42 H 11.870027 12.857075 12.692513 11.500306 10.392890 43 H 10.994740 12.149032 12.260112 11.225581 9.970257 44 H 7.022998 8.175858 8.497554 7.735391 6.508770 45 H 5.323750 6.427198 6.744903 6.046205 4.860962 46 H 6.430783 7.409501 7.273664 6.104578 4.877292 47 H 6.817380 7.964899 8.097134 7.111318 5.800506 48 H 7.827048 8.920406 8.903596 7.778249 6.501072 26 27 28 29 30 26 C 0.000000 27 C 1.394454 0.000000 28 C 2.409856 1.387964 0.000000 29 C 2.824741 2.430135 1.388411 0.000000 30 C 2.443764 2.789205 2.387840 1.391755 0.000000 31 C 1.396327 2.383387 2.729578 2.396908 1.386193 32 H 5.569796 5.483657 6.302278 7.113199 7.180402 33 H 2.992222 3.380631 3.754721 3.810300 3.458606 34 H 3.193905 3.608241 4.995698 5.876067 5.633399 35 H 2.757807 4.046017 5.008376 5.057470 4.096547 36 H 7.273230 8.300724 9.596196 10.016042 9.188282 37 H 8.273703 9.086836 10.458894 11.097929 10.449874 38 H 9.988523 10.566690 11.952387 12.778402 12.313110 39 H 8.107606 8.147533 9.436031 10.567624 10.544211 40 H 5.863429 6.106850 7.454164 8.456817 8.288630 41 H 2.145105 1.082985 2.151095 3.407647 3.872072 42 H 3.909143 3.405655 2.147499 1.084663 2.166712 43 H 3.411440 3.873681 3.386641 2.167087 1.085046 44 H 2.710376 3.936697 4.860588 4.909644 3.989300 45 H 3.451557 4.468938 5.684877 6.099057 5.399051 46 H 3.329493 3.691684 4.799887 5.505345 5.269369 47 H 4.015068 4.758281 5.695722 6.020098 5.450902 48 H 2.667961 3.213457 3.981510 4.301929 3.905448 31 32 33 34 35 31 C 0.000000 32 H 6.461849 0.000000 33 H 3.024601 4.157378 0.000000 34 H 4.431323 4.797308 4.801412 0.000000 35 H 2.815425 7.094173 4.787825 3.516317 0.000000 36 H 7.817709 8.580380 8.519882 5.224216 5.213234 37 H 9.069438 8.105573 9.160078 5.589642 6.807815 38 H 10.966851 8.794997 10.751182 6.967570 8.935902 39 H 9.399327 7.088240 9.308578 4.979764 8.066222 40 H 7.089623 6.236936 7.422984 2.736536 5.603892 41 H 3.370392 5.081616 3.918021 3.164718 4.529862 42 H 3.392269 7.886183 4.572219 6.930399 6.068130 43 H 2.136285 7.997382 4.034173 6.554481 4.565347 44 H 2.766613 5.160752 2.731652 3.623363 2.601643 45 H 4.082599 4.581691 3.812483 2.536471 3.036567 46 H 4.264392 7.232882 6.103211 2.670142 3.062562 47 H 4.444390 8.478065 6.766792 3.928401 2.525655 48 H 3.091920 7.759616 5.620379 3.762492 2.483202 36 37 38 39 40 36 H 0.000000 37 H 2.329687 0.000000 38 H 4.730766 2.467515 0.000000 39 H 6.297037 4.959768 4.299683 0.000000 40 H 4.747680 4.296831 4.960246 2.483106 0.000000 41 H 8.202701 8.752889 10.025864 7.300671 5.423623 42 H 11.084457 12.182500 13.849607 11.545490 9.479923 43 H 9.694858 11.092973 13.061924 11.506793 9.206286 44 H 6.002572 7.023017 8.977961 8.260583 6.079795 45 H 4.755311 5.407839 7.239349 6.635714 4.571242 46 H 5.823982 6.875947 8.442280 6.324680 3.979730 47 H 5.434833 7.019475 8.907727 7.517094 5.115583 48 H 6.732839 8.117538 9.918508 8.035069 5.645975 41 42 43 44 45 41 H 0.000000 42 H 4.292218 0.000000 43 H 4.956581 2.528136 0.000000 44 H 4.422774 5.904418 4.471367 0.000000 45 H 4.544632 7.153832 6.046967 1.775747 0.000000 46 H 3.530451 6.472119 6.104440 4.763702 4.385401 47 H 4.926073 6.946737 6.032225 4.945872 4.832002 48 H 3.567408 5.209653 4.606800 4.431796 4.733864 46 47 48 46 H 0.000000 47 H 1.777669 0.000000 48 H 1.772261 1.774808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343247 0.0740710 0.0660882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3457619929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2913986713 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.002040 0.000619 -0.000490 Rot= 1.000000 -0.000016 -0.000022 0.000048 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(RAPF) = -1794.24254067 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002825 -0.000000023 -0.000011374 2 9 -0.000021354 0.000005685 -0.000002589 3 9 0.000017828 -0.000001364 -0.000011486 4 8 0.000019217 -0.000001368 0.000008671 5 7 0.000026072 0.000025889 -0.000060561 6 7 0.000000852 0.000012766 0.000008885 7 7 0.000012326 -0.000012666 -0.000007281 8 7 -0.000035124 0.000001593 0.000009588 9 7 -0.000014683 -0.000005749 0.000022066 10 6 0.000000324 0.000003667 0.000014825 11 6 -0.000022279 -0.000000552 0.000035386 12 6 -0.000045271 0.000020186 0.000008441 13 6 -0.000009121 0.000037803 -0.000002650 14 6 -0.000011611 -0.000028883 -0.000002097 15 6 -0.000015355 0.000008865 0.000005393 16 6 0.000007052 -0.000016029 -0.000008270 17 6 -0.000007427 0.000002995 0.000007571 18 6 0.000006543 -0.000016972 -0.000006340 19 6 0.000033682 0.000008933 -0.000042012 20 6 -0.000001074 0.000006223 0.000004537 21 6 -0.000004619 0.000003464 0.000000505 22 6 0.000006298 -0.000005835 0.000002408 23 6 -0.000031927 0.000005713 0.000018900 24 6 0.000013780 -0.000007599 0.000001947 25 6 0.000003418 -0.000006912 -0.000008533 26 6 0.000017709 -0.000026846 -0.000010346 27 6 -0.000025663 0.000002284 0.000022847 28 6 -0.000007518 -0.000000744 0.000001967 29 6 -0.000002952 0.000006483 0.000006664 30 6 0.000009755 -0.000001002 -0.000003733 31 6 0.000008387 -0.000003641 0.000021357 32 1 -0.000000433 0.000001507 0.000001261 33 1 -0.000000313 -0.000008700 -0.000004271 34 1 0.000003258 0.000003199 -0.000039514 35 1 0.000019344 0.000007790 -0.000007188 36 1 0.000005186 -0.000003428 0.000005212 37 1 -0.000003414 0.000002351 -0.000006322 38 1 0.000002506 -0.000001946 0.000002300 39 1 0.000002076 -0.000000518 0.000003833 40 1 -0.000001087 0.000002634 0.000003825 41 1 0.000005229 -0.000003220 0.000002238 42 1 0.000002231 -0.000001878 -0.000003456 43 1 -0.000000693 -0.000000301 -0.000001226 44 1 0.000019279 0.000004524 0.000019552 45 1 0.000004132 -0.000011343 -0.000004788 46 1 0.000006081 0.000000147 0.000003206 47 1 0.000007816 -0.000002933 0.000003217 48 1 0.000004361 -0.000004252 -0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060561 RMS 0.000014201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052388 RMS 0.000010338 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 DE= -4.87D-07 DEPred=-4.60D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.51D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00276 0.00309 0.00328 0.00740 0.00940 Eigenvalues --- 0.01063 0.01155 0.01194 0.01408 0.01609 Eigenvalues --- 0.01690 0.01792 0.01830 0.01983 0.02041 Eigenvalues --- 0.02068 0.02082 0.02131 0.02139 0.02171 Eigenvalues --- 0.02174 0.02175 0.02196 0.02204 0.02210 Eigenvalues --- 0.02222 0.02229 0.02238 0.02249 0.02257 Eigenvalues --- 0.02267 0.02348 0.02419 0.02487 0.02526 Eigenvalues --- 0.02829 0.03270 0.04531 0.04626 0.04859 Eigenvalues --- 0.05313 0.05533 0.05585 0.05658 0.05902 Eigenvalues --- 0.06007 0.07229 0.08186 0.09528 0.12776 Eigenvalues --- 0.15875 0.15982 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16012 0.16053 0.16832 0.17374 Eigenvalues --- 0.18413 0.19729 0.20899 0.21997 0.22404 Eigenvalues --- 0.22962 0.23152 0.23442 0.23489 0.23689 Eigenvalues --- 0.23921 0.24129 0.24499 0.24839 0.24989 Eigenvalues --- 0.24999 0.25043 0.25111 0.25229 0.25809 Eigenvalues --- 0.26871 0.27731 0.27917 0.29170 0.30575 Eigenvalues --- 0.30786 0.31813 0.33354 0.34428 0.34511 Eigenvalues --- 0.34571 0.34577 0.34718 0.34940 0.35337 Eigenvalues --- 0.35413 0.35423 0.35455 0.35495 0.35502 Eigenvalues --- 0.35692 0.35826 0.35841 0.35951 0.36105 Eigenvalues --- 0.39971 0.40962 0.41191 0.41691 0.42348 Eigenvalues --- 0.43109 0.43394 0.45357 0.45377 0.46144 Eigenvalues --- 0.46622 0.46773 0.46997 0.47069 0.47633 Eigenvalues --- 0.47762 0.48059 0.48213 0.50140 0.51722 Eigenvalues --- 0.53683 0.54104 0.54414 0.57345 0.58337 Eigenvalues --- 0.61906 0.64269 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.11312856D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81350 -0.51969 -0.16395 -0.08962 -0.01874 RFO-DIIS coefs: -0.01579 -0.00864 0.00292 Iteration 1 RMS(Cart)= 0.00197972 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28636 0.00000 -0.00014 0.00006 -0.00008 3.28627 R2 3.24376 0.00001 0.00000 0.00004 0.00004 3.24380 R3 2.56615 0.00002 -0.00007 0.00006 -0.00001 2.56613 R4 2.53476 0.00002 -0.00004 0.00006 0.00002 2.53477 R5 2.64691 0.00001 -0.00006 0.00006 0.00000 2.64691 R6 1.84230 -0.00004 0.00012 -0.00014 -0.00002 1.84228 R7 2.54863 0.00001 0.00011 -0.00001 0.00011 2.54873 R8 2.54763 -0.00003 0.00005 -0.00008 -0.00003 2.54760 R9 2.71761 0.00003 0.00003 0.00006 0.00009 2.71770 R10 2.49636 -0.00001 -0.00005 -0.00000 -0.00005 2.49631 R11 2.56605 -0.00000 0.00001 0.00000 0.00001 2.56606 R12 2.49019 0.00001 -0.00003 0.00002 -0.00001 2.49018 R13 2.46125 -0.00001 0.00009 -0.00007 0.00002 2.46128 R14 2.59961 -0.00000 -0.00000 -0.00004 -0.00004 2.59958 R15 2.19698 0.00001 -0.00000 0.00001 0.00000 2.19699 R16 2.04303 0.00000 0.00000 -0.00000 0.00000 2.04303 R17 2.04273 0.00000 -0.00001 0.00000 -0.00001 2.04272 R18 2.93831 0.00003 -0.00015 0.00010 -0.00005 2.93826 R19 2.06264 -0.00002 0.00004 -0.00007 -0.00003 2.06260 R20 2.06295 -0.00000 -0.00001 0.00000 -0.00000 2.06294 R21 2.95472 0.00003 0.00031 -0.00002 0.00029 2.95500 R22 2.87267 -0.00003 0.00009 -0.00010 -0.00002 2.87265 R23 2.89670 -0.00001 0.00005 -0.00004 0.00000 2.89670 R24 2.83745 0.00001 0.00001 -0.00005 -0.00004 2.83741 R25 2.06716 -0.00001 -0.00001 -0.00002 -0.00003 2.06713 R26 2.06360 0.00000 -0.00002 0.00002 0.00001 2.06361 R27 2.06618 -0.00000 0.00002 -0.00002 0.00000 2.06618 R28 2.06578 0.00000 -0.00002 0.00000 -0.00002 2.06577 R29 2.59150 0.00000 -0.00002 0.00003 0.00001 2.59151 R30 2.04240 0.00000 -0.00001 0.00001 0.00001 2.04241 R31 2.77205 0.00001 -0.00001 0.00001 -0.00001 2.77205 R32 2.70246 -0.00000 -0.00002 0.00000 -0.00002 2.70244 R33 2.64939 0.00000 -0.00001 0.00001 -0.00001 2.64938 R34 2.64888 0.00001 -0.00003 0.00003 0.00001 2.64888 R35 2.61863 0.00001 -0.00000 0.00003 0.00002 2.61865 R36 2.05210 0.00000 0.00000 0.00001 0.00001 2.05211 R37 2.64963 -0.00000 0.00001 -0.00001 -0.00000 2.64962 R38 2.05093 0.00000 0.00000 0.00001 0.00001 2.05094 R39 2.64791 -0.00000 0.00001 -0.00000 0.00000 2.64791 R40 2.62029 0.00001 -0.00000 0.00002 0.00002 2.62031 R41 2.05097 0.00000 0.00000 0.00000 0.00001 2.05098 R42 2.04992 -0.00000 0.00001 -0.00001 0.00000 2.04992 R43 2.63514 -0.00002 0.00005 -0.00006 -0.00001 2.63512 R44 2.63868 0.00000 0.00005 -0.00001 0.00004 2.63871 R45 2.62287 0.00000 -0.00001 0.00002 0.00000 2.62288 R46 2.04654 0.00001 -0.00001 0.00002 0.00001 2.04655 R47 2.62372 -0.00000 -0.00001 0.00000 -0.00000 2.62371 R48 2.63003 -0.00000 0.00000 -0.00000 0.00000 2.63004 R49 2.04972 0.00000 -0.00001 0.00001 0.00001 2.04972 R50 2.61953 0.00001 -0.00001 0.00003 0.00001 2.61954 R51 2.05044 0.00000 -0.00000 0.00001 0.00000 2.05044 A1 1.56260 0.00000 -0.00000 -0.00003 -0.00003 1.56257 A2 1.86031 0.00001 0.00018 0.00009 0.00026 1.86057 A3 1.91552 -0.00000 -0.00006 0.00003 -0.00003 1.91549 A4 2.10071 -0.00001 -0.00032 0.00003 -0.00030 2.10042 A5 2.26099 0.00001 0.00028 -0.00000 0.00027 2.26127 A6 1.78253 0.00001 0.00001 0.00001 0.00001 1.78255 A7 1.78327 0.00000 0.00001 0.00001 0.00002 1.78329 A8 1.96356 0.00002 -0.00010 0.00004 -0.00006 1.96350 A9 2.01517 -0.00001 0.00002 -0.00003 -0.00001 2.01516 A10 2.11980 0.00001 -0.00001 0.00002 0.00001 2.11980 A11 2.14819 0.00000 -0.00002 0.00002 -0.00000 2.14819 A12 1.92816 0.00000 0.00002 -0.00001 0.00001 1.92818 A13 2.14362 -0.00000 0.00008 -0.00004 0.00004 2.14365 A14 2.21140 0.00000 -0.00010 0.00005 -0.00005 2.21135 A15 1.94122 -0.00001 0.00016 -0.00017 -0.00001 1.94121 A16 1.91270 -0.00001 0.00022 -0.00016 0.00006 1.91276 A17 1.85857 0.00001 -0.00040 0.00016 -0.00024 1.85833 A18 1.93021 0.00002 0.00013 0.00016 0.00029 1.93050 A19 1.91954 -0.00000 -0.00009 -0.00003 -0.00012 1.91942 A20 1.89988 -0.00000 -0.00005 0.00005 -0.00000 1.89988 A21 1.92165 0.00000 -0.00006 0.00006 -0.00001 1.92164 A22 1.92882 0.00001 0.00002 -0.00005 -0.00003 1.92880 A23 1.86870 -0.00002 0.00006 -0.00018 -0.00013 1.86857 A24 1.91467 0.00002 -0.00009 0.00024 0.00015 1.91482 A25 1.89876 0.00000 0.00029 -0.00001 0.00028 1.89904 A26 1.93061 -0.00001 -0.00020 -0.00006 -0.00026 1.93034 A27 1.93617 -0.00000 0.00012 0.00000 0.00012 1.93629 A28 1.91495 0.00004 -0.00001 0.00008 0.00007 1.91501 A29 1.89047 -0.00002 0.00007 -0.00021 -0.00014 1.89033 A30 1.91564 -0.00003 0.00002 -0.00020 -0.00018 1.91546 A31 1.91152 0.00002 -0.00008 0.00015 0.00007 1.91158 A32 1.89446 0.00000 -0.00012 0.00019 0.00006 1.89452 A33 1.91645 -0.00001 0.00013 -0.00012 0.00002 1.91647 A34 1.93362 0.00000 -0.00003 0.00002 -0.00001 1.93361 A35 1.92696 0.00001 -0.00004 0.00010 0.00006 1.92702 A36 1.90007 -0.00000 -0.00002 -0.00005 -0.00007 1.90000 A37 1.89185 -0.00000 0.00003 -0.00003 0.00000 1.89185 A38 1.89411 -0.00000 -0.00009 0.00008 -0.00001 1.89410 A39 1.98109 -0.00001 0.00007 0.00000 0.00007 1.98116 A40 2.14688 -0.00000 0.00003 0.00002 0.00005 2.14693 A41 2.15521 0.00001 -0.00010 -0.00002 -0.00012 2.15510 A42 1.92696 -0.00001 -0.00001 -0.00000 -0.00002 1.92695 A43 2.11188 0.00001 -0.00003 0.00006 0.00003 2.11191 A44 2.24393 -0.00001 0.00005 -0.00006 -0.00001 2.24391 A45 1.99046 -0.00001 0.00005 -0.00002 0.00003 1.99049 A46 2.08317 0.00001 0.00004 -0.00001 0.00002 2.08319 A47 2.20947 0.00000 -0.00008 0.00003 -0.00005 2.20942 A48 2.11748 -0.00001 0.00001 -0.00003 -0.00002 2.11746 A49 2.08920 0.00001 0.00000 0.00001 0.00001 2.08921 A50 2.07650 0.00000 -0.00001 0.00002 0.00001 2.07651 A51 2.10787 -0.00000 -0.00001 -0.00001 -0.00002 2.10785 A52 2.09512 -0.00001 0.00004 -0.00006 -0.00002 2.09510 A53 2.07996 0.00001 -0.00003 0.00006 0.00004 2.08000 A54 2.09105 -0.00000 0.00005 -0.00003 0.00002 2.09106 A55 2.10475 0.00001 -0.00008 0.00006 -0.00003 2.10472 A56 2.08733 -0.00000 0.00004 -0.00003 0.00001 2.08734 A57 2.09371 0.00001 0.00004 0.00002 0.00005 2.09376 A58 2.09727 -0.00002 0.00003 -0.00008 -0.00005 2.09723 A59 2.09220 0.00001 -0.00007 0.00006 -0.00001 2.09219 A60 2.09216 -0.00000 0.00003 -0.00003 -0.00000 2.09216 A61 2.08767 -0.00000 0.00003 -0.00002 0.00001 2.08768 A62 2.10335 0.00001 -0.00006 0.00006 -0.00001 2.10334 A63 2.10652 -0.00000 0.00001 -0.00001 0.00000 2.10652 A64 2.07900 -0.00000 0.00002 -0.00003 -0.00000 2.07899 A65 2.09765 0.00000 -0.00003 0.00004 0.00000 2.09765 A66 2.09786 -0.00003 -0.00001 -0.00007 -0.00007 2.09778 A67 2.13710 0.00001 0.00004 0.00001 0.00005 2.13715 A68 2.04733 0.00001 -0.00002 0.00005 0.00003 2.04736 A69 2.09470 0.00000 -0.00001 0.00002 0.00001 2.09471 A70 2.08446 -0.00000 -0.00005 0.00002 -0.00003 2.08443 A71 2.10393 -0.00000 0.00006 -0.00004 0.00002 2.10395 A72 2.07434 0.00001 -0.00000 0.00003 0.00003 2.07437 A73 2.07677 0.00000 -0.00001 0.00001 -0.00000 2.07676 A74 2.13207 -0.00001 0.00001 -0.00004 -0.00003 2.13205 A75 2.06617 0.00000 0.00001 0.00001 0.00002 2.06619 A76 2.09501 -0.00000 0.00001 -0.00003 -0.00001 2.09500 A77 2.12200 0.00000 -0.00003 0.00002 -0.00001 2.12199 A78 2.08170 0.00001 -0.00001 0.00003 0.00002 2.08172 A79 2.12209 -0.00000 -0.00000 -0.00002 -0.00002 2.12207 A80 2.07940 -0.00000 0.00001 -0.00002 -0.00000 2.07940 A81 2.08520 0.00002 -0.00002 0.00010 0.00009 2.08529 A82 2.05353 -0.00001 0.00001 -0.00003 -0.00003 2.05350 A83 2.14440 -0.00002 0.00001 -0.00007 -0.00006 2.14434 A84 3.14036 -0.00005 0.00069 -0.00363 -0.00293 3.13743 A85 3.14442 0.00002 -0.00036 0.00127 0.00091 3.14533 D1 -0.00082 0.00000 -0.00022 0.00000 -0.00021 -0.00104 D2 -3.14087 -0.00000 -0.00020 -0.00008 -0.00028 -3.14116 D3 0.00845 -0.00000 0.00028 -0.00009 0.00019 0.00864 D4 -3.10469 -0.00000 0.00016 -0.00010 0.00007 -3.10462 D5 1.18762 0.00002 0.00072 0.00051 0.00124 1.18886 D6 -0.93031 -0.00001 0.00087 0.00021 0.00107 -0.92924 D7 -3.03413 0.00001 0.00106 0.00042 0.00149 -3.03264 D8 0.01244 -0.00000 -0.00008 -0.00003 -0.00011 0.01233 D9 3.04775 0.00000 -0.00102 0.00043 -0.00058 3.04716 D10 -0.01536 0.00001 -0.00007 0.00033 0.00027 -0.01509 D11 3.12956 -0.00000 0.00046 -0.00035 0.00011 3.12967 D12 -3.03796 0.00000 0.00103 -0.00019 0.00084 -3.03711 D13 0.10695 -0.00001 0.00155 -0.00087 0.00069 0.10764 D14 -1.58480 -0.00001 -0.00177 -0.00051 -0.00227 -1.58707 D15 2.55870 -0.00001 -0.00220 -0.00048 -0.00268 2.55602 D16 0.50643 -0.00001 -0.00203 -0.00055 -0.00258 0.50385 D17 1.42695 -0.00000 -0.00294 0.00006 -0.00288 1.42407 D18 -0.71274 -0.00001 -0.00337 0.00008 -0.00329 -0.71603 D19 -2.76501 -0.00001 -0.00321 0.00002 -0.00318 -2.76820 D20 -0.00606 -0.00000 0.00021 -0.00028 -0.00008 -0.00613 D21 3.12771 0.00000 -0.00006 0.00008 0.00003 3.12774 D22 -0.00271 0.00001 -0.00025 0.00048 0.00023 -0.00248 D23 -3.13634 0.00000 0.00002 0.00010 0.00013 -3.13621 D24 0.01065 -0.00001 0.00018 -0.00047 -0.00029 0.01036 D25 -3.13442 0.00000 -0.00037 0.00025 -0.00012 -3.13454 D26 -0.00713 -0.00000 0.00009 0.00008 0.00017 -0.00696 D27 3.13291 0.00000 0.00008 0.00017 0.00025 3.13316 D28 0.01403 -0.00000 0.00013 -0.00015 -0.00002 0.01401 D29 -3.14052 0.00000 -0.00012 0.00012 -0.00000 -3.14052 D30 0.88164 -0.00001 -0.00007 0.00001 -0.00006 0.88158 D31 3.00800 0.00001 -0.00015 0.00014 -0.00001 3.00800 D32 -1.16117 0.00001 -0.00027 0.00021 -0.00007 -1.16124 D33 3.01121 -0.00002 0.00041 -0.00020 0.00021 3.01142 D34 -1.14562 0.00000 0.00034 -0.00007 0.00027 -1.14535 D35 0.96840 0.00000 0.00021 -0.00000 0.00021 0.96860 D36 -1.17299 -0.00001 0.00038 -0.00006 0.00032 -1.17267 D37 0.95337 0.00001 0.00030 0.00007 0.00037 0.95375 D38 3.06739 0.00001 0.00017 0.00014 0.00031 3.06770 D39 -1.02064 0.00002 -0.00018 0.00029 0.00011 -1.02053 D40 1.09887 0.00001 -0.00008 0.00009 0.00001 1.09888 D41 -3.11910 0.00002 -0.00020 0.00024 0.00004 -3.11905 D42 3.14048 0.00000 -0.00005 0.00009 0.00004 3.14052 D43 -1.02320 -0.00001 0.00005 -0.00011 -0.00006 -1.02325 D44 1.04203 0.00000 -0.00007 0.00004 -0.00002 1.04200 D45 1.04577 -0.00000 -0.00022 -0.00001 -0.00023 1.04554 D46 -3.11790 -0.00002 -0.00012 -0.00021 -0.00033 -3.11823 D47 -1.05268 -0.00001 -0.00024 -0.00006 -0.00030 -1.05298 D48 -0.04977 0.00000 0.00069 -0.00008 0.00061 -0.04916 D49 3.13861 0.00000 0.00023 0.00004 0.00027 3.13889 D50 2.02653 -0.00001 0.00080 -0.00012 0.00068 2.02720 D51 -1.06828 -0.00000 0.00034 0.00000 0.00034 -1.06794 D52 -2.15244 0.00001 0.00074 0.00013 0.00087 -2.15157 D53 1.03594 0.00001 0.00028 0.00025 0.00054 1.03647 D54 0.99830 0.00002 -0.00003 -0.00033 -0.00037 0.99794 D55 3.09769 0.00001 0.00001 -0.00046 -0.00045 3.09725 D56 -1.08669 0.00002 -0.00014 -0.00028 -0.00042 -1.08710 D57 -1.12080 -0.00001 -0.00011 -0.00030 -0.00041 -1.12121 D58 0.97859 -0.00002 -0.00007 -0.00043 -0.00049 0.97810 D59 3.07739 -0.00001 -0.00022 -0.00025 -0.00046 3.07693 D60 3.08420 -0.00000 0.00007 -0.00049 -0.00042 3.08378 D61 -1.09960 -0.00001 0.00012 -0.00062 -0.00050 -1.10010 D62 0.99921 -0.00000 -0.00003 -0.00045 -0.00047 0.99874 D63 2.34081 -0.00000 -0.00119 -0.00019 -0.00138 2.33943 D64 -0.79909 -0.00001 -0.00117 -0.00029 -0.00146 -0.80055 D65 -1.81058 -0.00000 -0.00103 -0.00027 -0.00130 -1.81188 D66 1.33271 -0.00001 -0.00101 -0.00037 -0.00138 1.33133 D67 0.27806 -0.00000 -0.00119 -0.00010 -0.00129 0.27677 D68 -2.86184 -0.00001 -0.00117 -0.00019 -0.00137 -2.86321 D69 -0.01434 0.00000 -0.00029 0.00015 -0.00014 -0.01448 D70 3.14132 0.00000 -0.00002 -0.00014 -0.00016 3.14116 D71 3.09606 0.00000 -0.00017 0.00016 -0.00000 3.09605 D72 -0.03147 -0.00000 0.00010 -0.00013 -0.00002 -0.03149 D73 2.84991 -0.00001 -0.00070 -0.00025 -0.00095 2.84896 D74 -0.29113 -0.00001 -0.00071 -0.00028 -0.00099 -0.29211 D75 -0.30642 -0.00000 -0.00098 0.00005 -0.00093 -0.30735 D76 2.83573 -0.00000 -0.00099 0.00003 -0.00096 2.83476 D77 3.12867 -0.00000 -0.00009 -0.00001 -0.00010 3.12857 D78 -0.03674 -0.00000 -0.00012 -0.00002 -0.00015 -0.03689 D79 -0.01347 0.00000 -0.00008 0.00002 -0.00006 -0.01354 D80 3.10430 -0.00000 -0.00011 0.00000 -0.00011 3.10419 D81 -3.13204 0.00000 0.00009 0.00000 0.00009 -3.13195 D82 0.00302 0.00000 0.00011 0.00006 0.00017 0.00319 D83 0.01009 -0.00000 0.00008 -0.00002 0.00006 0.01015 D84 -3.13804 0.00000 0.00010 0.00004 0.00014 -3.13790 D85 0.00698 0.00000 0.00002 0.00001 0.00003 0.00701 D86 3.13739 -0.00000 0.00001 -0.00002 -0.00002 3.13737 D87 -3.11100 0.00000 0.00006 0.00002 0.00008 -3.11092 D88 0.01941 0.00000 0.00004 -0.00001 0.00003 0.01944 D89 3.14119 -0.00000 0.00003 -0.00004 -0.00001 3.14118 D90 0.00304 -0.00000 0.00003 -0.00003 0.00000 0.00304 D91 0.01067 -0.00000 0.00005 -0.00001 0.00004 0.01070 D92 -3.12748 0.00000 0.00005 -0.00000 0.00005 -3.12743 D93 3.13867 0.00000 -0.00003 0.00004 0.00001 3.13868 D94 -0.00082 0.00000 -0.00002 0.00001 -0.00002 -0.00084 D95 -0.00637 0.00000 -0.00003 0.00003 -0.00001 -0.00638 D96 3.13732 -0.00000 -0.00003 -0.00001 -0.00003 3.13729 D97 -0.00027 -0.00000 -0.00002 -0.00000 -0.00002 -0.00030 D98 -3.13526 -0.00000 -0.00004 -0.00006 -0.00010 -3.13537 D99 3.13920 0.00000 -0.00003 0.00003 0.00000 3.13920 D100 0.00421 -0.00000 -0.00005 -0.00003 -0.00008 0.00413 D101 -3.09798 0.00000 -0.00048 0.00017 -0.00031 -3.09829 D102 0.02885 0.00000 -0.00042 0.00014 -0.00028 0.02857 D103 -0.00082 0.00000 -0.00004 0.00005 0.00001 -0.00081 D104 3.12601 0.00000 0.00001 0.00002 0.00004 3.12605 D105 -0.03478 -0.00000 0.00028 -0.00037 -0.00009 -0.03487 D106 3.09514 -0.00000 0.00059 -0.00020 0.00039 3.09553 D107 -3.13087 -0.00000 -0.00017 -0.00025 -0.00042 -3.13128 D108 -0.00095 -0.00000 0.00014 -0.00008 0.00006 -0.00088 D109 3.14144 -0.00000 0.00001 -0.00003 -0.00002 3.14142 D110 0.00219 0.00000 -0.00009 0.00003 -0.00006 0.00213 D111 0.01477 -0.00000 -0.00005 0.00000 -0.00005 0.01472 D112 -3.12447 0.00000 -0.00014 0.00006 -0.00008 -3.12456 D113 -3.14098 -0.00000 0.00003 -0.00003 -0.00001 -3.14099 D114 -0.00155 0.00000 -0.00001 0.00011 0.00010 -0.00145 D115 -0.00174 -0.00000 0.00012 -0.00009 0.00003 -0.00171 D116 3.13769 0.00000 0.00008 0.00006 0.00014 3.13783 D117 -0.00003 0.00000 -0.00002 0.00006 0.00005 0.00002 D118 3.14141 0.00000 -0.00004 0.00015 0.00011 3.14153 D119 -3.13943 -0.00000 0.00001 -0.00008 -0.00007 -3.13949 D120 0.00202 -0.00000 -0.00000 0.00000 0.00000 0.00202 D121 3.13150 0.00000 0.00019 0.00019 0.00038 3.13188 D122 0.00138 0.00000 -0.00011 0.00002 -0.00009 0.00129 D123 -0.00995 0.00000 0.00021 0.00011 0.00032 -0.00963 D124 -3.14007 -0.00000 -0.00009 -0.00007 -0.00016 -3.14023 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.009366 0.000006 NO RMS Displacement 0.001980 0.000004 NO Predicted change in Energy=-2.547428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999168 7.959482 6.675934 2 9 0 -2.063227 10.765772 2.812936 3 9 0 2.427295 9.542034 0.018725 4 8 0 1.046688 8.398770 4.455782 5 7 0 1.090138 11.115868 5.117353 6 7 0 2.053141 10.813184 6.011826 7 7 0 2.797928 12.353797 4.527592 8 7 0 -0.522625 7.366298 6.469425 9 7 0 3.811995 4.337863 11.957805 10 6 0 3.050879 11.583665 5.617000 11 6 0 1.555418 12.024792 4.237105 12 6 0 -0.155262 10.396678 5.119260 13 6 0 -0.093808 9.162219 4.175901 14 6 0 -1.386680 8.300123 4.350524 15 6 0 -1.356169 7.074304 3.430673 16 6 0 -1.512024 7.858614 5.780153 17 6 0 -2.204172 7.292780 8.043419 18 6 0 -0.885742 7.046835 7.757240 19 6 0 3.019833 4.802740 11.245067 20 6 0 0.115797 6.480982 8.667483 21 6 0 -0.088292 6.461416 10.054402 22 6 0 0.858727 5.910139 10.902634 23 6 0 2.040054 5.372024 10.372689 24 6 0 2.259236 5.397386 8.988956 25 6 0 1.303628 5.947708 8.148332 26 6 0 0.035556 9.647776 2.741213 27 6 0 1.179897 9.352111 2.001247 28 6 0 1.316844 9.840636 0.709334 29 6 0 0.343861 10.629654 0.110639 30 6 0 -0.802892 10.932320 0.838880 31 6 0 -0.936566 10.440774 2.128092 32 1 0 3.996560 11.594760 6.140827 33 1 0 0.959461 12.408543 3.420985 34 1 0 0.910876 8.008523 5.338776 35 1 0 -2.251006 8.922633 4.101537 36 1 0 -2.742943 7.095799 8.959412 37 1 0 -0.986330 6.901130 10.477990 38 1 0 0.699519 5.900047 11.976157 39 1 0 3.176935 4.983296 8.583611 40 1 0 1.465462 5.964791 7.075835 41 1 0 1.962452 8.751784 2.448548 42 1 0 0.488123 10.995988 -0.900048 43 1 0 -1.595876 11.544398 0.421909 44 1 0 -0.965008 11.066195 4.823640 45 1 0 -0.323678 10.071984 6.147821 46 1 0 -0.463159 6.480115 3.635537 47 1 0 -2.239867 6.449727 3.587039 48 1 0 -1.331172 7.384555 2.382763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865594 0.000000 3 F 8.733236 5.428622 0.000000 4 O 4.635839 4.239483 4.785457 0.000000 5 N 5.395773 3.921303 5.500995 2.796817 0.000000 6 N 5.840418 5.213409 6.137839 3.043619 1.348731 7 N 7.584966 5.393765 5.326656 4.325996 2.190168 8 N 2.554951 5.224920 7.419393 2.753816 4.299811 9 N 9.349130 12.627941 13.097421 8.967622 10.007080 10 C 7.131557 5.889466 5.991477 3.938117 2.076774 11 C 6.574107 4.087540 4.971819 3.668059 1.348134 12 C 4.055978 3.015907 5.780612 2.424154 1.438144 13 C 4.017196 2.882303 4.876713 1.400685 2.470790 14 C 2.850208 2.983508 5.903663 2.437641 3.827672 15 C 3.743622 3.808998 5.660890 2.928956 5.016328 16 C 1.739021 4.190438 7.179568 2.931337 4.221404 17 C 1.716545 6.280087 9.534430 4.966130 5.833553 18 C 2.543368 6.297866 8.779912 4.057295 5.237378 19 C 8.189650 11.510694 12.200113 7.932157 9.007118 20 C 3.981864 7.575177 9.461188 4.720476 5.919031 21 C 4.704407 8.652553 10.795054 6.032086 6.886731 22 C 6.078500 9.877156 11.580611 6.913069 7.786055 23 C 6.764221 10.152797 11.168863 6.719952 7.842999 24 C 6.290090 9.254539 9.882884 5.570301 7.004080 25 C 4.972851 7.938256 8.959483 4.439443 5.995189 26 C 5.248039 2.379065 3.625402 2.349925 2.985545 27 C 6.423138 3.629756 2.349993 2.636540 3.581760 28 C 7.600462 4.087285 1.341345 4.023411 4.594371 29 C 7.836374 3.621465 2.352034 4.934681 5.085324 30 C 6.908877 2.347994 3.611047 4.787672 4.682156 31 C 5.576199 1.357940 4.070961 3.677121 3.674093 32 H 7.902012 6.962980 6.645028 4.664276 3.118353 33 H 6.786720 3.493575 4.684740 4.142064 2.136761 34 H 4.132655 4.777822 5.740568 0.974893 3.120378 35 H 2.848671 2.256749 6.240154 3.357784 4.123761 36 H 2.454765 7.190959 10.613732 6.028410 6.753879 37 H 4.430266 8.651487 11.314745 6.530167 7.128265 38 H 6.783357 10.736511 12.618616 7.932225 8.625576 39 H 7.116261 9.705515 9.731460 5.765621 7.346979 40 H 4.906286 7.326212 7.970232 3.600598 5.523596 41 H 6.566294 4.516085 2.597039 2.234330 3.670470 42 H 8.875645 4.510946 2.592010 5.978499 6.048628 43 H 7.343955 2.557672 4.511975 5.757626 5.426371 44 H 4.149754 2.310686 6.076018 3.361160 2.076622 45 H 3.449611 3.824766 6.739029 2.746005 2.037261 46 H 4.226569 4.647983 5.550802 2.575592 5.108690 47 H 3.520961 4.388471 6.639099 3.918536 5.933267 48 H 4.641559 3.486199 4.936544 3.313647 5.221438 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327238 6.298567 0.000000 9 N 8.965379 10.976867 7.621199 0.000000 10 C 1.320988 1.357902 5.593098 9.658507 0.000000 11 C 2.205755 1.317747 5.568041 11.126105 2.082092 12 C 2.418098 3.591897 3.337829 9.960626 3.454855 13 C 3.271956 4.321111 2.944396 9.954282 4.222466 14 C 4.572501 5.828771 2.471510 10.029778 5.663704 15 C 5.680226 6.806820 3.164502 10.339730 6.673562 16 C 4.636115 6.352266 1.302452 8.882807 5.892598 17 C 5.886029 7.936999 2.304444 7.761973 7.205190 18 C 5.086147 7.222458 1.375637 6.859446 6.376554 19 C 8.027872 10.109015 6.475152 1.162595 8.812323 20 C 5.438179 7.669582 2.454145 5.392686 6.630047 21 C 6.313956 8.578814 3.722836 4.831632 7.468759 22 C 7.027552 9.269434 4.866403 3.508166 8.058062 23 C 6.973056 9.136996 5.077393 2.592655 7.888144 24 C 6.183579 8.281644 4.238326 3.513932 7.089911 25 C 5.366496 7.508707 2.857679 4.836899 6.420634 26 C 4.015686 4.259625 4.406390 11.287260 4.594561 27 C 4.356837 4.243885 5.177514 11.454417 4.642636 28 C 5.440993 4.805068 6.533349 12.768493 5.489099 29 C 6.146489 5.338969 7.199614 13.855321 6.209517 30 C 5.910202 5.347252 6.670689 13.726418 6.173025 31 C 4.915326 4.833602 5.335815 12.506703 5.420184 32 H 2.098661 2.148344 6.197652 9.302357 1.081124 33 H 3.233228 2.146518 6.075673 12.089256 3.142759 34 H 3.102240 4.806288 1.935393 8.105664 4.175963 35 H 5.074355 6.119327 3.319092 10.931654 6.122721 36 H 6.746083 8.831129 3.347090 7.717758 8.054876 37 H 6.670021 8.914002 4.062019 5.637740 7.864758 38 H 7.845027 10.076475 5.828175 3.482565 8.847106 39 H 6.470284 8.421355 4.882134 3.493576 7.237509 40 H 4.998439 7.006313 2.506880 5.655683 6.017765 41 H 4.117590 4.242045 4.925712 10.645632 4.386720 42 H 7.089196 6.052943 8.276799 14.856081 7.027446 43 H 6.715443 6.067724 7.428381 14.637490 6.970139 44 H 3.253464 3.988140 4.073517 10.908094 4.126081 45 H 2.493419 4.192402 2.731986 9.150948 3.735583 46 H 5.545629 6.777212 2.969812 9.598247 6.505450 47 H 6.584016 7.818060 3.478099 10.542994 7.646571 48 H 6.031514 6.807579 4.165920 11.287866 6.877149 11 12 13 14 15 11 C 0.000000 12 C 2.520988 0.000000 13 C 3.304242 1.554860 0.000000 14 C 4.747838 2.550076 1.563720 0.000000 15 C 5.799569 3.915567 2.551139 1.532870 0.000000 16 C 5.398818 2.952855 2.506861 1.501493 2.481832 17 C 7.142442 4.731059 4.786036 3.914142 4.695133 18 C 6.567394 4.325966 4.234147 3.664340 4.352154 19 C 10.169271 8.882504 8.869775 8.898526 9.239813 20 C 7.241173 5.291128 5.235196 4.919639 5.472011 21 C 8.215465 6.312400 6.469245 6.131955 6.771774 22 C 9.072135 7.389494 7.532084 7.326939 7.879801 23 C 9.063088 7.593752 7.570939 7.522150 7.913512 24 C 8.185228 6.767368 6.547998 6.575229 6.839424 25 C 7.231324 5.576466 5.297747 5.214879 5.531732 26 C 3.193412 2.500474 1.520141 2.535509 3.005829 27 C 3.504753 3.549052 2.527351 3.634983 3.696389 28 C 4.156034 4.682278 3.803587 4.789623 4.712035 29 C 4.521283 5.038818 4.344108 5.137909 5.152983 30 C 4.278207 4.362108 3.843406 4.427292 4.680575 31 C 3.628641 3.091839 2.557042 3.118364 3.633992 32 H 3.125421 4.440340 5.148718 6.560418 7.512067 33 H 1.080963 2.859081 3.495410 4.821570 5.815182 34 H 4.214206 2.624523 1.921635 2.518022 3.106946 35 H 4.912295 2.756939 2.171736 1.093880 2.160350 36 H 8.066663 5.686709 5.845510 4.952948 5.700049 37 H 8.465285 6.451784 6.754661 6.297881 7.059140 38 H 9.906462 8.244233 8.492063 8.262135 8.867358 39 H 8.432324 7.239472 6.898482 7.053151 7.174547 40 H 6.692540 5.108479 4.589606 4.584301 4.741290 41 H 3.751958 3.784586 2.716691 3.877912 3.846005 42 H 5.346765 6.083189 5.428316 6.192825 6.126676 43 H 4.971635 5.045566 4.692914 5.099324 5.393687 44 H 2.759616 1.091482 2.191730 2.837745 4.246005 45 H 3.315915 1.091662 2.183800 2.738566 4.175526 46 H 5.931271 4.199488 2.760814 2.162528 1.092015 47 H 6.775553 4.719290 3.508552 2.175960 1.093375 48 H 5.770856 4.236043 2.811850 2.171043 1.093158 16 17 18 19 20 16 C 0.000000 17 C 2.433436 0.000000 18 C 2.227126 1.371367 0.000000 19 C 7.729255 6.613704 5.696877 0.000000 20 C 3.589477 2.535888 1.466905 4.230113 0.000000 21 C 4.716818 3.035155 2.501118 3.718781 1.401991 22 C 5.971334 4.412274 3.772102 2.452339 2.423573 23 C 6.315993 5.208479 4.266830 1.430068 2.800049 24 C 5.529599 4.940504 3.758815 2.454006 2.423192 25 C 4.145809 3.758310 2.480801 3.721031 1.401728 26 C 3.851138 6.218985 5.724876 10.232097 6.719799 27 C 4.874126 7.224999 6.535489 10.465674 7.335829 28 C 6.135480 8.525136 7.894916 11.801790 8.721349 29 C 6.577717 8.975310 8.533406 12.848705 9.512259 30 C 5.862313 8.192388 7.935210 12.667821 9.052371 31 C 4.509573 6.819662 6.573333 11.426274 7.716933 32 H 6.665836 7.783056 6.865368 8.552122 6.898915 33 H 5.689971 7.585941 7.138333 11.104487 7.960747 34 H 2.467333 4.186993 3.162538 7.043367 3.747776 35 H 2.120373 4.265800 4.329749 9.786995 5.693091 36 H 3.493527 1.080795 2.212874 6.609986 2.938642 37 H 4.823153 2.750212 2.726505 4.587045 2.160820 38 H 6.864210 5.083066 4.650531 2.668788 3.409625 39 H 6.173586 5.880633 4.631028 2.672196 3.408910 40 H 3.759094 4.020696 2.676433 4.598796 2.149743 41 H 4.895849 7.126853 6.261092 9.700090 6.873270 42 H 7.646489 10.047279 9.614154 13.866135 10.585913 43 H 6.504062 8.748354 8.633623 13.560806 9.826368 44 H 3.391566 5.112843 4.976700 9.815526 6.080086 45 H 2.538968 3.854028 3.472416 8.057662 4.408757 46 H 2.756766 4.808428 4.181888 8.535207 5.065143 47 H 2.706375 4.535563 4.425016 9.435168 5.600093 48 H 3.435069 5.728314 5.403468 10.204775 6.512132 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.412040 1.402121 0.000000 24 C 2.788947 2.426213 1.401214 0.000000 25 C 2.415458 2.790256 2.412777 1.386611 0.000000 26 C 7.978155 9.014230 8.974379 7.876856 6.673488 27 C 8.649723 9.549085 9.309242 8.101413 7.027939 28 C 10.036126 10.934444 10.671080 9.443660 8.396057 29 C 10.790708 11.790084 11.654587 10.481880 9.351272 30 C 10.267690 11.369364 11.397049 10.316776 9.094607 31 C 8.909615 10.037048 10.125505 9.095074 7.838967 32 H 7.638933 8.052063 7.775539 7.038294 6.570476 33 H 8.970413 9.910322 9.950199 9.046991 8.013030 34 H 5.062510 5.946634 5.793656 4.686142 3.506397 35 H 6.794962 8.062288 8.387333 7.527053 6.153223 36 H 2.940853 4.260743 5.276913 5.282734 4.283772 37 H 1.085931 2.136966 3.392381 3.874554 3.402973 38 H 2.151494 1.085311 2.155679 3.407163 3.875495 39 H 3.874245 3.407491 2.155089 1.085332 2.151473 40 H 3.395975 3.874985 3.398643 2.147570 1.084773 41 H 8.203679 8.986920 8.615150 7.356426 6.386269 42 H 11.869902 12.857158 12.692992 11.501026 10.393429 43 H 10.995200 12.149714 12.261166 11.226840 9.971343 44 H 7.023780 8.177108 8.499760 7.738282 6.511467 45 H 5.324752 6.428631 6.747323 6.049411 4.864137 46 H 6.429829 7.408304 7.272080 6.102691 4.875481 47 H 6.815878 7.963063 8.094702 7.108450 5.797739 48 H 7.826300 8.919516 8.902491 7.776995 6.499884 26 27 28 29 30 26 C 0.000000 27 C 1.394448 0.000000 28 C 2.409861 1.387967 0.000000 29 C 2.824722 2.430118 1.388409 0.000000 30 C 2.443751 2.789196 2.387852 1.391756 0.000000 31 C 1.396347 2.383420 2.729633 2.396932 1.386201 32 H 5.571146 5.486271 6.305469 7.115954 7.182214 33 H 2.989570 3.377280 3.751656 3.808123 3.457223 34 H 3.193848 3.607866 4.995316 5.875819 5.633352 35 H 2.757659 4.045587 5.007927 5.057126 4.096438 36 H 7.273145 8.300342 9.595822 10.015851 9.188347 37 H 8.273212 9.085979 10.458105 11.097444 10.449717 38 H 9.988519 10.566283 11.952014 12.778348 12.313405 39 H 8.109207 8.148755 9.437051 10.568770 10.545651 40 H 5.864977 6.107940 7.454972 8.457712 8.289836 41 H 2.145084 1.082988 2.151110 3.407646 3.872066 42 H 3.909127 3.405642 2.147493 1.084666 2.166713 43 H 3.411439 3.873674 3.386643 2.167077 1.085047 44 H 2.711004 3.937589 4.861724 4.910813 3.990303 45 H 3.451663 4.469119 5.685242 6.099522 5.399507 46 H 3.329055 3.690379 4.798352 5.504076 5.268665 47 H 4.015032 4.757453 5.694703 6.019368 5.450771 48 H 2.668070 3.212834 3.980539 4.301040 3.905034 31 32 33 34 35 31 C 0.000000 32 H 6.462929 0.000000 33 H 3.023013 4.157373 0.000000 34 H 4.431408 4.798523 4.800048 0.000000 35 H 2.815491 7.094438 4.787674 3.516228 0.000000 36 H 7.817850 8.579392 8.520987 5.224219 5.213278 37 H 9.069308 8.103724 9.160733 5.589028 6.807719 38 H 10.967195 8.794959 10.752630 6.967437 8.935954 39 H 9.400993 7.095804 9.311508 4.981563 8.066592 40 H 7.091144 6.243176 7.425356 2.738938 5.604232 41 H 3.370413 5.084587 3.914526 3.164122 4.529327 42 H 3.392290 7.889333 4.570427 6.930122 6.067742 43 H 2.136291 7.998993 4.033727 6.554525 4.565360 44 H 2.767298 5.160574 2.733664 3.624040 2.601938 45 H 4.082873 4.580758 3.813343 2.537036 3.036920 46 H 4.264190 7.233613 6.100503 2.669274 3.062588 47 H 4.444724 8.478573 6.765409 3.927544 2.525885 48 H 3.092094 7.761030 5.618306 3.762196 2.483135 36 37 38 39 40 36 H 0.000000 37 H 2.330164 0.000000 38 H 4.730869 2.467541 0.000000 39 H 6.296734 4.959792 4.299697 0.000000 40 H 4.747390 4.296822 4.960244 2.483115 0.000000 41 H 8.202096 8.751696 10.025106 7.301744 5.424584 42 H 11.084233 12.182021 13.849547 11.546513 9.480656 43 H 9.695089 11.093072 13.062473 11.508308 9.207526 44 H 6.002475 7.022812 8.978766 8.264063 6.083082 45 H 4.755583 5.407753 7.240269 6.639436 4.575071 46 H 5.824099 6.875328 8.441223 6.322514 3.977536 47 H 5.434416 7.018570 8.906146 7.513847 5.112370 48 H 6.732665 8.116977 9.917695 8.033653 5.644627 41 42 43 44 45 41 H 0.000000 42 H 4.292225 0.000000 43 H 4.956577 2.528117 0.000000 44 H 4.423527 5.905686 4.472349 0.000000 45 H 4.544661 7.154387 6.047525 1.775729 0.000000 46 H 3.528883 6.470670 6.103885 4.763987 4.385493 47 H 4.924948 6.945817 6.032284 4.946334 4.832197 48 H 3.566736 5.208564 4.606442 4.432429 4.734234 46 47 48 46 H 0.000000 47 H 1.777630 0.000000 48 H 1.772258 1.774799 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343300 0.0740431 0.0660850 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2315161159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.1771555758 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.001853 0.000697 -0.000564 Rot= 1.000000 -0.000021 -0.000014 0.000044 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(RAPF) = -1794.24254054 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005835 -0.000023694 0.000000698 2 9 -0.000000835 0.000005783 0.000015994 3 9 0.000010171 -0.000001943 -0.000004717 4 8 0.000030984 -0.000001102 0.000036276 5 7 0.000039545 -0.000017026 0.000006206 6 7 -0.000013728 -0.000002853 -0.000022111 7 7 0.000006774 0.000025321 0.000028119 8 7 -0.000037047 0.000003496 -0.000011658 9 7 0.000061566 -0.000000061 -0.000064958 10 6 0.000014314 0.000004196 -0.000007710 11 6 -0.000019957 -0.000018669 0.000001813 12 6 -0.000034590 0.000032351 0.000013229 13 6 -0.000048202 -0.000032303 -0.000025057 14 6 0.000021358 0.000010727 0.000010326 15 6 -0.000004732 0.000015566 -0.000003398 16 6 0.000034381 0.000006195 -0.000016869 17 6 -0.000005930 0.000020237 0.000011654 18 6 0.000002422 -0.000008970 0.000010161 19 6 -0.000125432 0.000001846 0.000150922 20 6 0.000004072 -0.000003277 0.000002454 21 6 0.000006565 -0.000007581 0.000000980 22 6 0.000003218 -0.000001743 0.000030800 23 6 0.000052848 0.000002617 -0.000097061 24 6 -0.000011875 0.000011782 -0.000006543 25 6 0.000010246 -0.000005316 -0.000011099 26 6 0.000000985 -0.000007392 -0.000011846 27 6 -0.000012974 0.000008658 0.000009184 28 6 -0.000005149 -0.000000746 0.000001388 29 6 -0.000001225 0.000009367 0.000001586 30 6 0.000010977 0.000002840 0.000000490 31 6 0.000000475 -0.000032329 0.000004587 32 1 -0.000000201 0.000001717 0.000000253 33 1 0.000000355 -0.000011522 -0.000005412 34 1 -0.000013606 0.000014338 -0.000031012 35 1 0.000006575 0.000011500 -0.000010682 36 1 0.000006551 -0.000003453 0.000004031 37 1 -0.000000956 -0.000000845 -0.000005553 38 1 0.000006961 -0.000003442 -0.000000770 39 1 0.000000051 0.000000656 0.000003558 40 1 -0.000006556 0.000001062 -0.000000075 41 1 0.000003300 0.000000532 -0.000002498 42 1 0.000002669 0.000000689 -0.000000460 43 1 -0.000000433 -0.000000422 -0.000000059 44 1 -0.000003381 -0.000003960 -0.000005651 45 1 -0.000002678 -0.000008141 -0.000001738 46 1 0.000005394 0.000003225 0.000004801 47 1 0.000005961 0.000003180 0.000003883 48 1 0.000006606 -0.000001091 -0.000006455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150922 RMS 0.000024181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192193 RMS 0.000015473 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 DE= 1.33D-07 DEPred=-2.55D-07 R=-5.24D-01 Trust test=-5.24D-01 RLast= 9.27D-03 DXMaxT set to 5.30D-02 ITU= -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00296 0.00312 0.00721 0.00930 Eigenvalues --- 0.01061 0.01150 0.01192 0.01435 0.01603 Eigenvalues --- 0.01700 0.01792 0.01837 0.02005 0.02066 Eigenvalues --- 0.02070 0.02131 0.02138 0.02156 0.02174 Eigenvalues --- 0.02174 0.02181 0.02204 0.02210 0.02213 Eigenvalues --- 0.02228 0.02237 0.02246 0.02256 0.02262 Eigenvalues --- 0.02348 0.02401 0.02462 0.02519 0.02595 Eigenvalues --- 0.03277 0.04227 0.04599 0.04839 0.05253 Eigenvalues --- 0.05514 0.05572 0.05646 0.05857 0.06035 Eigenvalues --- 0.06441 0.07630 0.08231 0.09552 0.12762 Eigenvalues --- 0.15869 0.15980 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16007 0.16015 0.16078 0.16894 0.17360 Eigenvalues --- 0.18357 0.19741 0.20818 0.22036 0.22409 Eigenvalues --- 0.22967 0.23155 0.23413 0.23488 0.23638 Eigenvalues --- 0.23923 0.24079 0.24503 0.24789 0.24970 Eigenvalues --- 0.24999 0.25088 0.25227 0.25590 0.26006 Eigenvalues --- 0.26857 0.27936 0.28152 0.29209 0.30576 Eigenvalues --- 0.30887 0.32118 0.33380 0.34430 0.34504 Eigenvalues --- 0.34573 0.34619 0.34714 0.34958 0.35338 Eigenvalues --- 0.35413 0.35423 0.35454 0.35494 0.35501 Eigenvalues --- 0.35700 0.35826 0.35842 0.35954 0.36138 Eigenvalues --- 0.40015 0.40968 0.41155 0.41680 0.42350 Eigenvalues --- 0.43084 0.43486 0.45352 0.45389 0.46166 Eigenvalues --- 0.46622 0.46736 0.47008 0.47109 0.47642 Eigenvalues --- 0.47816 0.48064 0.48184 0.50248 0.51710 Eigenvalues --- 0.53616 0.54153 0.54426 0.57285 0.58294 Eigenvalues --- 0.62020 0.64248 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.76733436D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43165 0.93154 -0.19044 -0.15583 -0.03113 RFO-DIIS coefs: 0.00161 0.01326 -0.00282 0.00216 Iteration 1 RMS(Cart)= 0.00061944 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28627 0.00001 0.00000 0.00004 0.00005 3.28632 R2 3.24380 0.00001 -0.00002 0.00004 0.00001 3.24381 R3 2.56613 0.00001 -0.00002 0.00004 0.00002 2.56616 R4 2.53477 0.00001 -0.00002 0.00003 0.00002 2.53479 R5 2.64691 0.00001 -0.00002 0.00003 0.00001 2.64692 R6 1.84228 -0.00003 0.00005 -0.00010 -0.00005 1.84223 R7 2.54873 -0.00001 -0.00001 -0.00002 -0.00003 2.54870 R8 2.54760 -0.00001 0.00003 -0.00005 -0.00002 2.54758 R9 2.71770 0.00002 -0.00001 0.00003 0.00001 2.71771 R10 2.49631 0.00001 0.00001 0.00001 0.00002 2.49632 R11 2.56606 -0.00001 -0.00001 -0.00000 -0.00001 2.56606 R12 2.49018 0.00002 -0.00001 0.00003 0.00002 2.49020 R13 2.46128 -0.00002 0.00001 -0.00005 -0.00003 2.46125 R14 2.59958 0.00001 0.00001 -0.00000 0.00001 2.59959 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 -0.00000 0.00001 0.00000 2.04273 R18 2.93826 -0.00000 -0.00007 0.00011 0.00003 2.93829 R19 2.06260 0.00000 0.00003 -0.00004 -0.00001 2.06260 R20 2.06294 0.00000 -0.00001 0.00001 0.00000 2.06294 R21 2.95500 -0.00005 0.00000 -0.00013 -0.00013 2.95487 R22 2.87265 -0.00002 0.00009 -0.00014 -0.00005 2.87260 R23 2.89670 -0.00002 0.00004 -0.00007 -0.00004 2.89667 R24 2.83741 0.00001 0.00003 -0.00002 0.00001 2.83742 R25 2.06713 0.00000 0.00000 0.00000 0.00001 2.06714 R26 2.06361 0.00000 -0.00001 0.00001 0.00001 2.06362 R27 2.06618 -0.00001 0.00001 -0.00002 -0.00001 2.06617 R28 2.06577 0.00001 -0.00000 0.00001 0.00001 2.06578 R29 2.59151 -0.00000 -0.00002 0.00002 0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00001 0.00000 2.04241 R31 2.77205 0.00001 -0.00002 0.00003 0.00001 2.77206 R32 2.70244 0.00001 -0.00000 0.00001 0.00001 2.70245 R33 2.64938 0.00001 0.00000 0.00001 0.00001 2.64938 R34 2.64888 0.00000 -0.00001 0.00002 0.00001 2.64889 R35 2.61865 -0.00000 -0.00001 0.00001 0.00000 2.61865 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64962 -0.00001 0.00001 -0.00002 -0.00001 2.64962 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05094 R39 2.64791 0.00001 0.00000 0.00000 0.00000 2.64791 R40 2.62031 -0.00000 -0.00001 0.00001 -0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00001 -0.00001 -0.00000 2.04992 R43 2.63512 -0.00001 0.00003 -0.00005 -0.00002 2.63510 R44 2.63871 -0.00003 0.00001 -0.00004 -0.00003 2.63868 R45 2.62288 0.00000 -0.00000 0.00001 0.00000 2.62288 R46 2.04655 0.00000 -0.00001 0.00002 0.00001 2.04656 R47 2.62371 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 -0.00000 0.00001 0.00000 2.04972 R50 2.61954 0.00000 -0.00001 0.00001 0.00000 2.61954 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56257 0.00001 0.00000 0.00002 0.00002 1.56259 A2 1.86057 -0.00003 -0.00006 -0.00005 -0.00012 1.86045 A3 1.91549 -0.00000 -0.00001 0.00002 0.00000 1.91549 A4 2.10042 0.00002 0.00002 0.00008 0.00010 2.10052 A5 2.26127 -0.00001 0.00000 -0.00007 -0.00007 2.26120 A6 1.78255 0.00001 -0.00000 0.00002 0.00001 1.78256 A7 1.78329 -0.00000 -0.00001 0.00001 -0.00000 1.78329 A8 1.96350 0.00002 -0.00002 0.00007 0.00006 1.96356 A9 2.01516 -0.00001 0.00002 -0.00003 -0.00002 2.01515 A10 2.11980 0.00000 -0.00001 0.00002 0.00001 2.11982 A11 2.14819 0.00000 -0.00001 0.00001 0.00001 2.14820 A12 1.92818 0.00001 0.00001 -0.00001 0.00000 1.92818 A13 2.14365 -0.00001 0.00001 -0.00004 -0.00003 2.14363 A14 2.21135 0.00000 -0.00003 0.00005 0.00003 2.21138 A15 1.94121 -0.00002 0.00012 -0.00017 -0.00005 1.94116 A16 1.91276 0.00001 0.00009 -0.00011 -0.00002 1.91274 A17 1.85833 0.00001 -0.00008 0.00016 0.00009 1.85842 A18 1.93050 0.00000 -0.00008 0.00006 -0.00002 1.93048 A19 1.91942 -0.00000 -0.00003 0.00002 -0.00002 1.91940 A20 1.89988 0.00000 -0.00002 0.00004 0.00002 1.89991 A21 1.92164 -0.00001 -0.00008 0.00007 -0.00000 1.92163 A22 1.92880 0.00001 0.00002 0.00001 0.00003 1.92882 A23 1.86857 0.00001 0.00017 -0.00018 -0.00001 1.86856 A24 1.91482 -0.00001 -0.00014 0.00015 0.00000 1.91482 A25 1.89904 0.00000 0.00002 -0.00006 -0.00004 1.89900 A26 1.93034 -0.00000 0.00002 0.00001 0.00003 1.93037 A27 1.93629 -0.00001 0.00003 -0.00010 -0.00008 1.93621 A28 1.91501 -0.00000 0.00001 0.00001 0.00001 1.91502 A29 1.89033 -0.00000 0.00008 -0.00013 -0.00005 1.89029 A30 1.91546 0.00001 0.00007 -0.00006 0.00001 1.91547 A31 1.91158 0.00000 -0.00006 0.00009 0.00003 1.91162 A32 1.89452 0.00000 -0.00013 0.00021 0.00008 1.89460 A33 1.91647 -0.00001 0.00005 -0.00011 -0.00006 1.91640 A34 1.93361 -0.00000 0.00000 -0.00001 -0.00000 1.93361 A35 1.92702 0.00001 -0.00004 0.00007 0.00003 1.92705 A36 1.90000 0.00001 0.00002 -0.00001 0.00001 1.90000 A37 1.89185 0.00000 0.00001 -0.00002 -0.00001 1.89184 A38 1.89410 0.00000 -0.00003 0.00007 0.00004 1.89414 A39 1.98116 -0.00002 -0.00000 -0.00005 -0.00005 1.98111 A40 2.14693 0.00002 -0.00006 0.00008 0.00002 2.14695 A41 2.15510 0.00000 0.00007 -0.00003 0.00004 2.15513 A42 1.92695 -0.00001 0.00001 -0.00002 -0.00001 1.92694 A43 2.11191 0.00001 -0.00003 0.00006 0.00003 2.11194 A44 2.24391 -0.00000 0.00002 -0.00005 -0.00003 2.24389 A45 1.99049 -0.00001 0.00001 -0.00002 -0.00002 1.99048 A46 2.08319 0.00000 -0.00001 0.00000 -0.00000 2.08319 A47 2.20942 0.00000 -0.00000 0.00002 0.00002 2.20944 A48 2.11746 -0.00000 0.00001 -0.00002 -0.00001 2.11746 A49 2.08921 -0.00000 -0.00001 0.00001 -0.00000 2.08921 A50 2.07651 0.00001 -0.00001 0.00002 0.00001 2.07652 A51 2.10785 0.00001 0.00000 0.00001 0.00001 2.10786 A52 2.09510 -0.00001 0.00003 -0.00005 -0.00002 2.09508 A53 2.08000 0.00000 -0.00003 0.00005 0.00001 2.08001 A54 2.09106 -0.00001 0.00001 -0.00004 -0.00003 2.09104 A55 2.10472 0.00001 -0.00003 0.00007 0.00004 2.10476 A56 2.08734 -0.00000 0.00001 -0.00003 -0.00002 2.08733 A57 2.09376 -0.00005 -0.00001 -0.00004 -0.00006 2.09371 A58 2.09723 0.00004 0.00004 -0.00001 0.00003 2.09725 A59 2.09219 0.00001 -0.00002 0.00005 0.00003 2.09222 A60 2.09216 0.00000 0.00001 -0.00002 -0.00001 2.09215 A61 2.08768 -0.00000 0.00001 -0.00003 -0.00001 2.08767 A62 2.10334 0.00000 -0.00003 0.00005 0.00002 2.10336 A63 2.10652 -0.00001 0.00000 -0.00002 -0.00001 2.10651 A64 2.07899 -0.00000 0.00002 -0.00003 -0.00001 2.07898 A65 2.09765 0.00001 -0.00002 0.00004 0.00002 2.09768 A66 2.09778 0.00003 0.00006 -0.00003 0.00002 2.09781 A67 2.13715 -0.00004 -0.00002 -0.00003 -0.00005 2.13710 A68 2.04736 0.00001 -0.00004 0.00005 0.00002 2.04738 A69 2.09471 -0.00000 -0.00001 0.00000 -0.00000 2.09471 A70 2.08443 0.00000 -0.00000 0.00002 0.00002 2.08445 A71 2.10395 -0.00000 0.00001 -0.00003 -0.00002 2.10393 A72 2.07437 0.00000 -0.00002 0.00002 0.00000 2.07437 A73 2.07676 0.00000 -0.00001 0.00001 0.00001 2.07677 A74 2.13205 -0.00000 0.00002 -0.00003 -0.00001 2.13204 A75 2.06619 -0.00000 -0.00001 0.00000 -0.00000 2.06619 A76 2.09500 0.00000 0.00001 -0.00002 -0.00001 2.09500 A77 2.12199 0.00000 -0.00001 0.00002 0.00001 2.12200 A78 2.08172 0.00000 -0.00002 0.00002 0.00001 2.08173 A79 2.12207 0.00000 0.00001 -0.00001 0.00000 2.12207 A80 2.07940 -0.00000 0.00001 -0.00002 -0.00001 2.07939 A81 2.08529 -0.00001 -0.00004 0.00003 -0.00001 2.08528 A82 2.05350 0.00001 -0.00000 0.00002 0.00001 2.05352 A83 2.14434 -0.00000 0.00004 -0.00005 -0.00001 2.14433 A84 3.13743 0.00019 0.00195 0.00048 0.00243 3.13985 A85 3.14533 -0.00004 -0.00065 0.00029 -0.00036 3.14497 D1 -0.00104 0.00001 0.00018 0.00008 0.00026 -0.00078 D2 -3.14116 0.00001 -0.00003 0.00034 0.00031 -3.14085 D3 0.00864 -0.00001 -0.00013 -0.00015 -0.00028 0.00836 D4 -3.10462 -0.00000 -0.00004 -0.00008 -0.00012 -3.10474 D5 1.18886 0.00000 -0.00038 0.00032 -0.00006 1.18880 D6 -0.92924 0.00001 -0.00017 0.00008 -0.00008 -0.92932 D7 -3.03264 0.00000 -0.00030 0.00018 -0.00012 -3.03276 D8 0.01233 0.00001 0.00011 0.00000 0.00012 0.01245 D9 3.04716 0.00001 0.00023 0.00021 0.00044 3.04761 D10 -0.01509 -0.00001 -0.00026 0.00015 -0.00011 -0.01520 D11 3.12967 -0.00001 0.00003 -0.00022 -0.00019 3.12948 D12 -3.03711 -0.00002 -0.00039 -0.00010 -0.00049 -3.03760 D13 0.10764 -0.00001 -0.00010 -0.00047 -0.00057 0.10707 D14 -1.58707 0.00000 0.00065 -0.00023 0.00042 -1.58665 D15 2.55602 0.00000 0.00061 -0.00012 0.00049 2.55651 D16 0.50385 -0.00001 0.00063 -0.00020 0.00043 0.50428 D17 1.42407 0.00001 0.00079 0.00004 0.00083 1.42489 D18 -0.71603 0.00001 0.00075 0.00015 0.00090 -0.71513 D19 -2.76820 -0.00000 0.00077 0.00006 0.00083 -2.76736 D20 -0.00613 0.00000 0.00006 -0.00015 -0.00009 -0.00622 D21 3.12774 -0.00000 -0.00005 0.00005 -0.00001 3.12773 D22 -0.00248 -0.00001 -0.00021 0.00023 0.00002 -0.00246 D23 -3.13621 -0.00000 -0.00009 0.00003 -0.00006 -3.13627 D24 0.01036 0.00001 0.00027 -0.00022 0.00005 0.01041 D25 -3.13454 0.00001 -0.00003 0.00016 0.00013 -3.13441 D26 -0.00696 -0.00001 -0.00017 0.00001 -0.00016 -0.00711 D27 3.13316 -0.00001 0.00004 -0.00025 -0.00021 3.13295 D28 0.01401 -0.00000 0.00006 -0.00013 -0.00007 0.01394 D29 -3.14052 0.00000 -0.00002 0.00008 0.00006 -3.14047 D30 0.88158 -0.00000 -0.00011 -0.00009 -0.00020 0.88138 D31 3.00800 -0.00000 -0.00023 0.00006 -0.00017 3.00783 D32 -1.16124 -0.00001 -0.00028 0.00012 -0.00016 -1.16139 D33 3.01142 0.00000 0.00003 -0.00030 -0.00027 3.01114 D34 -1.14535 0.00000 -0.00009 -0.00015 -0.00024 -1.14559 D35 0.96860 -0.00000 -0.00014 -0.00009 -0.00023 0.96837 D36 -1.17267 0.00000 -0.00006 -0.00020 -0.00027 -1.17294 D37 0.95375 0.00000 -0.00019 -0.00005 -0.00023 0.95351 D38 3.06770 -0.00000 -0.00024 0.00001 -0.00023 3.06747 D39 -1.02053 -0.00001 -0.00008 0.00016 0.00009 -1.02045 D40 1.09888 -0.00001 0.00003 0.00002 0.00005 1.09893 D41 -3.11905 -0.00000 -0.00007 0.00020 0.00012 -3.11893 D42 3.14052 0.00000 0.00010 -0.00003 0.00007 3.14059 D43 -1.02325 0.00001 0.00021 -0.00017 0.00004 -1.02322 D44 1.04200 0.00001 0.00010 0.00000 0.00011 1.04211 D45 1.04554 0.00000 0.00016 -0.00005 0.00010 1.04565 D46 -3.11823 0.00001 0.00026 -0.00019 0.00007 -3.11816 D47 -1.05298 0.00001 0.00016 -0.00002 0.00014 -1.05284 D48 -0.04916 0.00001 -0.00001 -0.00009 -0.00010 -0.04926 D49 3.13889 0.00001 -0.00002 0.00009 0.00008 3.13896 D50 2.02720 -0.00000 0.00001 -0.00014 -0.00013 2.02707 D51 -1.06794 0.00000 0.00000 0.00004 0.00004 -1.06790 D52 -2.15157 -0.00001 -0.00014 0.00001 -0.00014 -2.15171 D53 1.03647 -0.00000 -0.00015 0.00019 0.00004 1.03651 D54 0.99794 0.00000 0.00008 -0.00002 0.00006 0.99799 D55 3.09725 -0.00000 0.00014 -0.00012 0.00002 3.09727 D56 -1.08710 0.00000 0.00007 0.00002 0.00009 -1.08702 D57 -1.12121 0.00001 0.00001 0.00008 0.00009 -1.12113 D58 0.97810 0.00000 0.00007 -0.00001 0.00005 0.97815 D59 3.07693 0.00001 -0.00000 0.00012 0.00012 3.07705 D60 3.08378 -0.00001 0.00016 -0.00019 -0.00003 3.08375 D61 -1.10010 -0.00001 0.00022 -0.00028 -0.00007 -1.10016 D62 0.99874 -0.00000 0.00015 -0.00015 0.00000 0.99874 D63 2.33943 0.00000 0.00047 -0.00016 0.00031 2.33974 D64 -0.80055 0.00000 0.00024 0.00012 0.00036 -0.80019 D65 -1.81188 -0.00001 0.00055 -0.00033 0.00022 -1.81166 D66 1.33133 -0.00001 0.00032 -0.00005 0.00028 1.33160 D67 0.27677 0.00000 0.00044 -0.00013 0.00031 0.27709 D68 -2.86321 0.00001 0.00022 0.00015 0.00037 -2.86284 D69 -0.01448 0.00001 0.00007 0.00019 0.00026 -0.01422 D70 3.14116 0.00001 0.00016 -0.00004 0.00013 3.14128 D71 3.09605 0.00000 -0.00003 0.00011 0.00008 3.09613 D72 -0.03149 -0.00000 0.00006 -0.00011 -0.00006 -0.03155 D73 2.84896 -0.00000 0.00022 -0.00013 0.00009 2.84905 D74 -0.29211 -0.00000 0.00024 -0.00014 0.00009 -0.29202 D75 -0.30735 0.00000 0.00013 0.00011 0.00023 -0.30711 D76 2.83476 0.00000 0.00015 0.00009 0.00023 2.83500 D77 3.12857 0.00000 0.00001 0.00002 0.00003 3.12860 D78 -0.03689 0.00000 0.00003 0.00000 0.00003 -0.03686 D79 -0.01354 0.00000 -0.00001 0.00004 0.00003 -0.01351 D80 3.10419 0.00000 0.00001 0.00002 0.00003 3.10422 D81 -3.13195 -0.00000 -0.00001 -0.00002 -0.00003 -3.13198 D82 0.00319 -0.00000 -0.00004 0.00000 -0.00004 0.00315 D83 0.01015 -0.00000 0.00001 -0.00004 -0.00003 0.01012 D84 -3.13790 -0.00000 -0.00002 -0.00002 -0.00004 -3.13794 D85 0.00701 -0.00000 -0.00000 -0.00001 -0.00002 0.00699 D86 3.13737 -0.00000 0.00002 -0.00002 -0.00000 3.13736 D87 -3.11092 -0.00000 -0.00002 0.00000 -0.00002 -3.11094 D88 0.01944 0.00000 -0.00000 -0.00000 -0.00000 0.01943 D89 3.14118 0.00000 0.00002 -0.00001 0.00002 3.14119 D90 0.00304 0.00000 0.00001 -0.00001 0.00000 0.00305 D91 0.01070 0.00000 0.00001 -0.00000 0.00000 0.01071 D92 -3.12743 0.00000 -0.00000 -0.00000 -0.00001 -3.12744 D93 3.13868 -0.00000 -0.00002 0.00001 -0.00002 3.13866 D94 -0.00084 -0.00000 -0.00001 0.00000 -0.00000 -0.00084 D95 -0.00638 -0.00000 -0.00001 0.00001 -0.00000 -0.00638 D96 3.13729 0.00000 0.00000 0.00001 0.00001 3.13730 D97 -0.00030 0.00000 0.00000 0.00001 0.00002 -0.00028 D98 -3.13537 0.00000 0.00004 -0.00001 0.00003 -3.13534 D99 3.13920 -0.00000 -0.00002 0.00002 0.00000 3.13920 D100 0.00413 0.00000 0.00002 -0.00000 0.00001 0.00414 D101 -3.09829 0.00001 -0.00003 0.00023 0.00019 -3.09810 D102 0.02857 0.00000 -0.00004 0.00021 0.00016 0.02873 D103 -0.00081 0.00000 -0.00003 0.00005 0.00002 -0.00078 D104 3.12605 0.00000 -0.00004 0.00003 -0.00001 3.12605 D105 -0.03487 0.00000 0.00022 -0.00023 -0.00001 -0.03488 D106 3.09553 -0.00001 0.00006 -0.00033 -0.00026 3.09527 D107 -3.13128 0.00001 0.00021 -0.00005 0.00016 -3.13113 D108 -0.00088 -0.00000 0.00006 -0.00015 -0.00009 -0.00097 D109 3.14142 -0.00000 0.00001 -0.00002 -0.00001 3.14140 D110 0.00213 0.00000 -0.00003 0.00009 0.00006 0.00219 D111 0.01472 0.00000 0.00002 0.00000 0.00002 0.01474 D112 -3.12456 0.00000 -0.00002 0.00010 0.00009 -3.12447 D113 -3.14099 -0.00000 0.00002 -0.00003 -0.00000 -3.14099 D114 -0.00145 0.00000 -0.00006 0.00007 0.00001 -0.00144 D115 -0.00171 -0.00000 0.00006 -0.00013 -0.00007 -0.00178 D116 3.13783 -0.00000 -0.00002 -0.00004 -0.00006 3.13777 D117 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 D118 3.14153 -0.00000 -0.00010 0.00010 -0.00001 3.14152 D119 -3.13949 -0.00000 0.00005 -0.00006 -0.00001 -3.13950 D120 0.00202 -0.00000 -0.00002 0.00000 -0.00002 0.00200 D121 3.13188 -0.00001 -0.00018 0.00001 -0.00017 3.13171 D122 0.00129 0.00000 -0.00003 0.00010 0.00008 0.00136 D123 -0.00963 -0.00001 -0.00011 -0.00005 -0.00016 -0.00979 D124 -3.14023 0.00000 0.00004 0.00004 0.00009 -3.14014 Item Value Threshold Converged? Maximum Force 0.000192 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.003505 0.000006 NO RMS Displacement 0.000619 0.000004 NO Predicted change in Energy=-3.132573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999519 7.958884 6.675594 2 9 0 -2.063140 10.765838 2.813225 3 9 0 2.427291 9.542347 0.018717 4 8 0 1.046491 8.398193 4.455487 5 7 0 1.090413 11.115040 5.117475 6 7 0 2.053524 10.811784 6.011614 7 7 0 2.798081 12.353451 4.528372 8 7 0 -0.522882 7.366168 6.469294 9 7 0 3.813850 4.338909 11.956058 10 6 0 3.051177 11.582630 5.617254 11 6 0 1.555570 12.024523 4.237759 12 6 0 -0.155193 10.396192 5.119230 13 6 0 -0.093938 9.161803 4.175740 14 6 0 -1.386865 8.299902 4.350307 15 6 0 -1.356394 7.074165 3.430377 16 6 0 -1.512269 7.858304 5.779909 17 6 0 -2.204421 7.292725 8.043291 18 6 0 -0.885976 7.046803 7.757146 19 6 0 3.019867 4.803857 11.245394 20 6 0 0.115638 6.481221 8.667482 21 6 0 -0.088532 6.461699 10.054392 22 6 0 0.858564 5.910715 10.902730 23 6 0 2.040037 5.372847 10.372872 24 6 0 2.259306 5.398147 8.989150 25 6 0 1.303618 5.948175 8.148426 26 6 0 0.035457 9.647532 2.741142 27 6 0 1.179786 9.351964 2.001139 28 6 0 1.316834 9.840856 0.709373 29 6 0 0.343981 10.630209 0.110905 30 6 0 -0.802770 10.932760 0.839197 31 6 0 -0.936572 10.440780 2.128233 32 1 0 3.996911 11.593419 6.140992 33 1 0 0.959534 12.408655 3.421874 34 1 0 0.910610 8.007989 5.338461 35 1 0 -2.251077 8.922563 4.101289 36 1 0 -2.743153 7.095860 8.959333 37 1 0 -0.986711 6.901224 10.477874 38 1 0 0.699326 5.900645 11.976248 39 1 0 3.177128 4.984227 8.583913 40 1 0 1.465479 5.965199 7.075934 41 1 0 1.962283 8.751443 2.448287 42 1 0 0.488343 10.996869 -0.899651 43 1 0 -1.595655 11.545091 0.422408 44 1 0 -0.964705 11.065954 4.823536 45 1 0 -0.323859 10.071422 6.147726 46 1 0 -0.463445 6.479910 3.635330 47 1 0 -2.240152 6.449655 3.586639 48 1 0 -1.331232 7.384464 2.382480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865561 0.000000 3 F 8.733363 5.428644 0.000000 4 O 4.635954 4.239407 4.785460 0.000000 5 N 5.395980 3.921277 5.500722 2.796680 0.000000 6 N 5.840646 5.213322 6.137262 3.043200 1.348715 7 N 7.585180 5.393859 5.326986 4.326367 2.190168 8 N 2.554918 5.224652 7.419516 2.753802 4.299323 9 N 9.349306 12.626790 13.095741 8.966305 10.004963 10 C 7.131798 5.889480 5.991294 3.938160 2.076780 11 C 6.574290 4.087621 4.972063 3.668356 1.348121 12 C 4.056221 3.015718 5.780442 2.424170 1.438152 13 C 4.017298 2.882209 4.876705 1.400692 2.470767 14 C 2.850247 2.983422 5.903738 2.437611 3.827591 15 C 3.743531 3.809044 5.661062 2.928782 5.016158 16 C 1.739046 4.190277 7.179657 2.931353 4.221268 17 C 1.716551 6.279814 9.534535 4.966168 5.833217 18 C 2.543366 6.297562 8.780021 4.057294 5.236844 19 C 8.189645 11.510154 12.200112 7.931980 9.005843 20 C 3.981873 7.574783 9.461256 4.720399 5.918193 21 C 4.704433 8.652120 10.795116 6.032083 6.885974 22 C 6.078527 9.876673 11.580648 6.913017 7.785109 23 C 6.764213 10.152274 11.168851 6.719769 7.841796 24 C 6.290085 9.254064 9.882879 5.570036 7.002788 25 C 4.972844 7.937840 8.959514 4.439200 5.994048 26 C 5.248097 2.379057 3.625401 2.349898 2.985545 27 C 6.423222 3.629751 2.350003 2.636526 3.581617 28 C 7.600560 4.087299 1.341353 4.023399 4.594146 29 C 7.836460 3.621486 2.352047 4.934654 5.085074 30 C 6.908919 2.348017 3.611056 4.787625 4.681990 31 C 5.576204 1.357952 4.070972 3.677066 3.674081 32 H 7.902257 6.962984 6.644762 4.664265 3.118359 33 H 6.786844 3.493688 4.685244 4.142430 2.136734 34 H 4.132728 4.777628 5.740579 0.974867 3.120085 35 H 2.848839 2.256566 6.240084 3.357734 4.123730 36 H 2.454791 7.190674 10.613831 6.028441 6.753511 37 H 4.430279 8.651056 11.314809 6.530235 7.127732 38 H 6.783416 10.736028 12.618653 7.932220 8.624710 39 H 7.116266 9.705064 9.731459 5.765299 7.345572 40 H 4.906247 7.325842 7.970281 3.600243 5.522418 41 H 6.566411 4.516082 2.597032 2.234348 3.670329 42 H 8.875746 4.510975 2.592017 5.978474 6.048328 43 H 7.343980 2.557691 4.511989 5.757571 5.426192 44 H 4.150237 2.310407 6.075632 3.361149 2.076613 45 H 3.449727 3.824422 6.738954 2.746129 2.037332 46 H 4.226374 4.648017 5.551105 2.575340 5.108392 47 H 3.520803 4.388500 6.639265 3.918383 5.933123 48 H 4.641548 3.486390 4.936632 3.313393 5.221280 6 7 8 9 10 6 N 0.000000 7 N 2.265196 0.000000 8 N 4.326616 6.298331 0.000000 9 N 8.962883 10.974298 7.620769 0.000000 10 C 1.320998 1.357899 5.592711 9.655755 0.000000 11 C 2.205733 1.317758 5.567763 11.123878 2.082095 12 C 2.418160 3.591909 3.337502 9.959228 3.454920 13 C 3.271768 4.321429 2.944264 9.953114 4.222572 14 C 4.572282 5.828957 2.471525 10.029176 5.663715 15 C 5.679800 6.807065 3.164653 10.339260 6.673483 16 C 4.635905 6.352308 1.302435 8.882483 5.892546 17 C 5.885710 7.936664 2.304438 7.762368 7.204877 18 C 5.085531 7.222035 1.375643 6.859440 6.376052 19 C 8.026298 10.107619 6.475155 1.162596 8.810715 20 C 5.437169 7.668822 2.454153 5.392681 6.629152 21 C 6.313137 8.578006 3.722855 4.832304 7.467925 22 C 7.026480 9.268388 4.866425 3.509101 8.056949 23 C 6.971570 9.135735 5.077381 2.592667 7.886679 24 C 6.181871 8.280404 4.238319 3.512995 7.088340 25 C 5.364980 7.507715 2.857672 4.836224 6.419336 26 C 4.015479 4.260081 4.406301 11.285939 4.594692 27 C 4.356421 4.244374 5.177535 11.452923 4.642657 28 C 5.440513 4.805412 6.533401 12.766928 5.488991 29 C 6.146046 5.339119 7.199620 13.853812 6.209340 30 C 5.909903 5.347383 6.670600 13.725037 6.172930 31 C 4.915178 4.833903 5.335653 12.505419 5.420261 32 H 2.098677 2.148345 6.197254 9.299270 1.081124 33 H 3.233198 2.146542 6.075443 12.087193 3.142767 34 H 3.101718 4.806437 1.935359 8.104539 4.175861 35 H 5.074257 6.119427 3.319107 10.931177 6.122745 36 H 6.745758 8.830683 3.347083 7.718512 8.054493 37 H 6.669556 8.913361 4.062022 5.638783 7.864205 38 H 7.844105 10.075433 5.828215 3.484206 8.846070 39 H 6.468355 8.420009 4.882143 3.491879 7.235734 40 H 4.996795 7.005403 2.506851 5.654669 6.016453 41 H 4.117114 4.242614 4.925802 10.644082 4.386759 42 H 7.088698 6.052986 8.276831 14.854518 7.027182 43 H 6.715167 6.067726 7.428262 14.636150 6.969999 44 H 3.253589 3.987898 4.073346 10.906906 4.126046 45 H 2.493715 4.192431 2.731559 9.149812 3.735776 46 H 5.544997 6.777431 2.969905 9.597586 6.505255 47 H 6.583641 7.818278 3.478321 10.542930 7.646502 48 H 6.031062 6.807857 4.166031 11.287191 6.877054 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304526 1.554877 0.000000 14 C 4.747988 2.550037 1.563651 0.000000 15 C 5.799780 3.915479 2.550999 1.532851 0.000000 16 C 5.398819 2.952800 2.506817 1.501499 2.481828 17 C 7.142095 4.730854 4.785974 3.914197 4.695306 18 C 6.566958 4.325628 4.234031 3.664383 4.352353 19 C 10.168045 8.881729 8.869470 8.898531 9.240155 20 C 7.240446 5.290600 5.234997 4.919667 5.472270 21 C 8.214701 6.311934 6.469091 6.131986 6.772014 22 C 9.071180 7.388916 7.531881 7.326965 7.880084 23 C 9.061960 7.593009 7.570633 7.522141 7.913815 24 C 8.184121 6.766576 6.547655 6.575228 6.839758 25 C 7.230409 5.575753 5.297434 5.214885 5.532044 26 C 3.193853 2.500429 1.520114 2.535452 3.005746 27 C 3.505175 3.548954 2.527335 3.634985 3.696390 28 C 4.156309 4.682104 3.803563 4.789669 4.712175 29 C 4.521392 5.038577 4.344062 5.137965 5.153214 30 C 4.278309 4.361873 3.843338 4.427301 4.680755 31 C 3.628927 3.091699 2.556971 3.118290 3.633996 32 H 3.125427 4.440419 5.148788 6.560400 7.511922 33 H 1.080964 2.858958 3.495735 4.821765 5.815529 34 H 4.214269 2.624407 1.921542 2.517946 3.106786 35 H 4.912366 2.756903 2.171641 1.093883 2.160360 36 H 8.066226 5.686486 5.845445 4.953016 5.700257 37 H 8.464657 6.451456 6.754565 6.297897 7.059305 38 H 9.905516 8.243715 8.491899 8.262179 8.867641 39 H 8.431149 7.238630 6.898116 7.053166 7.174929 40 H 6.691694 5.107736 4.589246 4.584293 4.741609 41 H 3.752423 3.784553 2.716714 3.877932 3.845957 42 H 5.346777 6.082917 5.428270 6.192906 6.126974 43 H 4.971617 5.045298 4.692836 5.099336 5.393913 44 H 2.759307 1.091479 2.191727 2.837818 4.246021 45 H 3.315846 1.091663 2.183804 2.738426 4.175364 46 H 5.931448 4.199315 2.760639 2.162468 1.092018 47 H 6.775737 4.719221 3.508421 2.175937 1.093370 48 H 5.771120 4.235962 2.811691 2.171051 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433486 0.000000 18 C 2.227160 1.371369 0.000000 19 C 7.729258 6.613706 5.696867 0.000000 20 C 3.589501 2.535907 1.466910 4.230098 0.000000 21 C 4.716857 3.035146 2.501120 3.718746 1.401994 22 C 5.971369 4.412280 3.772110 2.452301 2.423582 23 C 6.315986 5.208483 4.266814 1.430074 2.800028 24 C 5.529592 4.940540 3.758817 2.454031 2.423186 25 C 4.145803 3.758351 2.480808 3.721046 1.401732 26 C 3.851091 6.218919 5.724782 10.231823 6.719633 27 C 4.874144 7.225021 6.535500 10.465535 7.335782 28 C 6.135526 8.525173 7.894949 11.801671 8.721326 29 C 6.577745 8.975294 8.533382 12.848486 9.512163 30 C 5.862278 8.192280 7.935087 12.667476 9.052166 31 C 4.509473 6.819502 6.573150 11.425889 7.716672 32 H 6.665773 7.782751 6.864856 8.550303 6.897970 33 H 5.689977 7.585568 7.137923 11.103396 7.960090 34 H 2.467311 4.187019 3.162537 7.043244 3.747717 35 H 2.120436 4.265903 4.329811 9.786972 5.693119 36 H 3.493585 1.080796 2.212864 6.609974 2.938647 37 H 4.823182 2.750142 2.726481 4.587015 2.160809 38 H 6.864269 5.083087 4.650557 2.668708 3.409647 39 H 6.173589 5.880689 4.631045 2.672218 3.408914 40 H 3.759057 4.020730 2.676427 4.598830 2.149738 41 H 4.895908 7.126945 6.261179 9.700052 6.873310 42 H 7.646539 10.047282 9.614152 13.865935 10.585841 43 H 6.504011 8.748204 8.633459 13.560395 9.826115 44 H 3.391681 5.112825 4.976529 9.814833 6.079707 45 H 2.538799 3.853678 3.471963 8.056920 4.408159 46 H 2.756668 4.808512 4.182017 8.535554 5.065362 47 H 2.706389 4.535835 4.425326 9.435729 5.600510 48 H 3.435087 5.728496 5.403638 10.205040 6.512337 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.412019 1.402116 0.000000 24 C 2.788948 2.426230 1.401215 0.000000 25 C 2.415470 2.790281 2.412773 1.386610 0.000000 26 C 7.978003 9.014035 8.974106 7.876572 6.673245 27 C 8.649690 9.549016 9.309098 8.101255 7.027820 28 C 10.036092 10.934375 10.670958 9.443550 8.395990 29 C 10.790574 11.789907 11.654374 10.481707 9.351155 30 C 10.267440 11.369066 11.396716 10.316491 9.094382 31 C 8.909335 10.036723 10.125128 9.094722 7.838666 32 H 7.638068 8.050868 7.773910 7.036524 6.569048 33 H 8.969672 9.909421 9.949194 9.046060 8.012271 34 H 5.062539 5.946626 5.793520 4.685914 3.506165 35 H 6.794990 8.062301 8.387305 7.527035 6.153223 36 H 2.940804 4.260719 5.276909 5.282776 4.283820 37 H 1.085930 2.136973 3.392369 3.874554 3.402975 38 H 2.151518 1.085310 2.155665 3.407168 3.875519 39 H 3.874244 3.407496 2.155081 1.085331 2.151484 40 H 3.395979 3.875008 3.398647 2.147582 1.084771 41 H 8.203755 8.986965 8.615103 7.356338 6.386214 42 H 11.869777 12.856992 12.692800 11.500887 10.393348 43 H 10.994881 12.149343 12.260774 11.226518 9.971088 44 H 7.023439 8.176637 8.499122 7.737611 6.510902 45 H 5.324238 6.428038 6.746589 6.048630 4.863399 46 H 6.430027 7.408562 7.272378 6.103030 4.875786 47 H 6.816263 7.963523 8.095214 7.109003 5.798249 48 H 7.826496 8.919743 8.902720 7.777244 6.500115 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409852 1.387969 0.000000 29 C 2.824710 2.430117 1.388411 0.000000 30 C 2.443732 2.789185 2.387850 1.391756 0.000000 31 C 1.396331 2.383410 2.729636 2.396938 1.386203 32 H 5.571228 5.486228 6.305298 7.115731 7.182091 33 H 2.990170 3.377922 3.752189 3.808450 3.457485 34 H 3.193753 3.607830 4.995285 5.875751 5.633234 35 H 2.757502 4.045471 5.007829 5.057029 4.096306 36 H 7.273074 8.300357 9.595851 10.015823 9.188226 37 H 8.273092 9.085971 10.458077 11.097302 10.449459 38 H 9.988347 10.566231 11.951948 12.778161 12.313097 39 H 8.108914 8.148583 9.436944 10.568619 10.545390 40 H 5.864722 6.107809 7.454925 8.457642 8.289662 41 H 2.145087 1.082991 2.151104 3.407642 3.872058 42 H 3.909116 3.405641 2.147492 1.084668 2.166720 43 H 3.411419 3.873663 3.386644 2.167078 1.085048 44 H 2.710833 3.937325 4.861340 4.910339 3.989852 45 H 3.451609 4.469088 5.685132 6.099300 5.399235 46 H 3.329010 3.690458 4.798602 5.504407 5.268906 47 H 4.014932 4.757434 5.694827 6.019593 5.450938 48 H 2.667949 3.212738 3.980628 4.301308 3.905303 31 32 33 34 35 31 C 0.000000 32 H 6.462977 0.000000 33 H 3.023451 4.157388 0.000000 34 H 4.431266 4.798398 4.800163 0.000000 35 H 2.815290 7.094449 4.787741 3.516149 0.000000 36 H 7.817682 8.579017 8.520512 5.224239 5.213403 37 H 9.069039 8.103191 9.160065 5.589125 6.807735 38 H 10.966877 8.793858 10.751707 6.967478 8.935985 39 H 9.400654 7.093752 9.310558 4.981285 8.066586 40 H 7.090869 6.241724 7.424706 2.738555 5.604221 41 H 3.370409 5.084546 3.915173 3.164150 4.529249 42 H 3.392300 7.889017 4.570639 6.930062 6.067666 43 H 2.136289 7.998833 4.033798 6.554390 4.565238 44 H 2.767001 5.160576 2.733166 3.623963 2.602022 45 H 4.082667 4.581001 3.813139 2.537041 3.036766 46 H 4.264233 7.233332 6.100857 2.669027 3.062565 47 H 4.444699 8.478442 6.765709 3.927414 2.525918 48 H 3.092161 7.760852 5.618758 3.761975 2.483177 36 37 38 39 40 36 H 0.000000 37 H 2.330008 0.000000 38 H 4.730853 2.467591 0.000000 39 H 6.296798 4.959791 4.299682 0.000000 40 H 4.747438 4.296810 4.960266 2.483153 0.000000 41 H 8.202183 8.751807 10.025175 7.301621 5.424489 42 H 11.084224 12.181878 13.849361 11.546403 9.480636 43 H 9.694921 11.092732 13.062079 11.508021 9.207341 44 H 6.002445 7.022606 8.978346 8.263330 6.082499 45 H 4.755217 5.407375 7.239748 6.638634 4.574316 46 H 5.824214 6.875443 8.441474 6.322919 3.977867 47 H 5.434744 7.018842 8.906598 7.514463 5.112883 48 H 6.732890 8.117119 9.917926 8.033942 5.644857 41 42 43 44 45 41 H 0.000000 42 H 4.292218 0.000000 43 H 4.956569 2.528129 0.000000 44 H 4.423351 5.905167 4.471867 0.000000 45 H 4.544737 7.154135 6.047184 1.775741 0.000000 46 H 3.528894 6.471080 6.104165 4.763917 4.385268 47 H 4.924889 6.946124 6.032512 4.946403 4.832033 48 H 3.566540 5.208906 4.606801 4.432433 4.734091 46 47 48 46 H 0.000000 47 H 1.777632 0.000000 48 H 1.772261 1.774825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343139 0.0740543 0.0660887 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2708301658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2164686978 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000118 -0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000016 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(RAPF) = -1794.24254083 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002147 0.000000428 0.000005613 2 9 -0.000000618 0.000000187 0.000003916 3 9 0.000003283 -0.000000526 -0.000001137 4 8 0.000019968 0.000005671 0.000022265 5 7 0.000031166 -0.000015542 -0.000001378 6 7 -0.000017163 0.000008711 0.000005450 7 7 0.000002217 0.000019478 0.000017345 8 7 -0.000014537 -0.000000815 -0.000007133 9 7 0.000000976 0.000009547 0.000004790 10 6 0.000005396 -0.000008436 -0.000017121 11 6 -0.000012941 -0.000007327 0.000002043 12 6 -0.000014481 0.000016383 0.000008518 13 6 -0.000025563 -0.000015890 -0.000018704 14 6 0.000010407 -0.000002425 0.000006443 15 6 -0.000004234 0.000003737 -0.000005466 16 6 0.000006683 0.000000204 -0.000006083 17 6 -0.000006225 -0.000000654 -0.000002820 18 6 0.000004708 0.000005645 0.000006666 19 6 0.000001120 -0.000019108 -0.000005250 20 6 0.000001929 -0.000002203 0.000004714 21 6 -0.000000261 -0.000001625 0.000001413 22 6 -0.000001837 0.000001133 0.000004634 23 6 -0.000009831 0.000013350 -0.000002404 24 6 0.000003260 0.000001012 -0.000004735 25 6 0.000004653 -0.000003275 -0.000000464 26 6 0.000000648 0.000000143 -0.000007411 27 6 -0.000003242 0.000003580 0.000000651 28 6 -0.000001201 0.000001450 0.000001133 29 6 -0.000001195 0.000003233 0.000000014 30 6 0.000003991 0.000001343 0.000000005 31 6 0.000002024 -0.000008586 -0.000000192 32 1 -0.000001301 0.000001202 0.000000684 33 1 0.000000263 -0.000005231 -0.000003291 34 1 -0.000004161 0.000001132 -0.000004616 35 1 0.000002888 0.000003634 -0.000001810 36 1 0.000002944 -0.000005069 -0.000000074 37 1 -0.000001396 -0.000000229 -0.000004252 38 1 0.000002101 -0.000001411 -0.000001027 39 1 0.000000259 0.000000486 0.000003559 40 1 -0.000002219 0.000000752 -0.000000086 41 1 0.000001108 0.000001592 -0.000001590 42 1 0.000001546 0.000000999 0.000000402 43 1 0.000000231 -0.000000042 -0.000000693 44 1 -0.000000604 -0.000002097 -0.000000239 45 1 0.000001998 -0.000003355 -0.000001318 46 1 0.000002302 0.000000817 0.000000790 47 1 0.000003318 0.000000197 0.000000301 48 1 0.000003770 -0.000002202 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031166 RMS 0.000007357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015779 RMS 0.000004028 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 DE= -2.96D-07 DEPred=-3.13D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 3.44D-03 DXMaxT set to 5.30D-02 ITU= 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00274 0.00307 0.00337 0.00744 0.00903 Eigenvalues --- 0.01054 0.01140 0.01187 0.01440 0.01572 Eigenvalues --- 0.01742 0.01793 0.01872 0.02008 0.02066 Eigenvalues --- 0.02070 0.02131 0.02138 0.02157 0.02174 Eigenvalues --- 0.02175 0.02183 0.02204 0.02210 0.02216 Eigenvalues --- 0.02227 0.02238 0.02245 0.02258 0.02263 Eigenvalues --- 0.02358 0.02368 0.02473 0.02526 0.02760 Eigenvalues --- 0.03285 0.04432 0.04596 0.04819 0.05294 Eigenvalues --- 0.05537 0.05539 0.05652 0.05866 0.06028 Eigenvalues --- 0.07433 0.08006 0.08297 0.09537 0.12737 Eigenvalues --- 0.15801 0.15923 0.15987 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16010 0.16031 0.16896 0.17456 Eigenvalues --- 0.18337 0.19741 0.20804 0.22035 0.22401 Eigenvalues --- 0.22946 0.23162 0.23371 0.23531 0.23731 Eigenvalues --- 0.23880 0.24213 0.24475 0.24738 0.24950 Eigenvalues --- 0.25000 0.25082 0.25236 0.25740 0.25998 Eigenvalues --- 0.26849 0.27929 0.28131 0.29212 0.30553 Eigenvalues --- 0.30967 0.32154 0.33307 0.34421 0.34496 Eigenvalues --- 0.34570 0.34632 0.34715 0.34937 0.35338 Eigenvalues --- 0.35413 0.35426 0.35454 0.35493 0.35501 Eigenvalues --- 0.35702 0.35826 0.35842 0.35953 0.36182 Eigenvalues --- 0.39985 0.40727 0.40996 0.41617 0.42343 Eigenvalues --- 0.43033 0.43491 0.45355 0.45402 0.46206 Eigenvalues --- 0.46612 0.46709 0.47018 0.47101 0.47650 Eigenvalues --- 0.47835 0.48074 0.48224 0.50285 0.51765 Eigenvalues --- 0.53545 0.54007 0.54422 0.57225 0.58282 Eigenvalues --- 0.61987 0.64167 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.08659574D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90334 -0.01828 0.38552 -0.19290 -0.07881 RFO-DIIS coefs: -0.01341 0.00229 0.01197 -0.00138 0.00166 Iteration 1 RMS(Cart)= 0.00026308 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 -0.00002 0.00003 0.00002 3.28634 R2 3.24381 0.00000 -0.00000 0.00002 0.00001 3.24383 R3 2.56616 0.00000 -0.00001 0.00001 0.00001 2.56616 R4 2.53479 0.00000 -0.00001 0.00001 0.00001 2.53480 R5 2.64692 0.00001 -0.00000 0.00003 0.00002 2.64695 R6 1.84223 -0.00000 0.00002 -0.00004 -0.00002 1.84222 R7 2.54870 -0.00001 0.00002 -0.00002 -0.00001 2.54870 R8 2.54758 -0.00001 0.00001 -0.00003 -0.00002 2.54756 R9 2.71771 0.00001 0.00002 0.00001 0.00003 2.71774 R10 2.49632 0.00001 -0.00001 0.00001 0.00000 2.49633 R11 2.56606 -0.00000 -0.00000 -0.00000 -0.00000 2.56605 R12 2.49020 0.00001 -0.00001 0.00002 0.00001 2.49021 R13 2.46125 -0.00001 0.00001 -0.00003 -0.00001 2.46123 R14 2.59959 0.00000 -0.00001 0.00001 -0.00000 2.59959 R15 2.19699 -0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 0.00000 -0.00000 2.04303 R17 2.04273 0.00000 -0.00000 0.00001 0.00000 2.04273 R18 2.93829 0.00000 -0.00004 0.00004 -0.00000 2.93829 R19 2.06260 -0.00000 0.00001 -0.00001 -0.00001 2.06259 R20 2.06294 -0.00000 -0.00001 0.00001 -0.00000 2.06294 R21 2.95487 -0.00001 0.00010 -0.00011 -0.00001 2.95486 R22 2.87260 0.00001 0.00006 -0.00006 0.00000 2.87260 R23 2.89667 -0.00000 0.00003 -0.00004 -0.00001 2.89666 R24 2.83742 -0.00000 0.00001 -0.00001 -0.00000 2.83742 R25 2.06714 0.00000 -0.00001 0.00001 -0.00000 2.06714 R26 2.06362 0.00000 -0.00000 0.00001 0.00000 2.06362 R27 2.06617 -0.00000 0.00001 -0.00001 -0.00001 2.06616 R28 2.06578 0.00000 -0.00001 0.00001 0.00000 2.06578 R29 2.59151 0.00000 -0.00001 0.00001 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 -0.00001 0.00002 0.00000 2.77206 R32 2.70245 0.00001 -0.00001 0.00002 0.00001 2.70246 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 0.00000 -0.00000 0.00001 0.00000 2.64889 R35 2.61865 -0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64962 -0.00000 0.00000 -0.00001 -0.00000 2.64961 R38 2.05094 -0.00000 0.00000 -0.00000 -0.00000 2.05094 R39 2.64791 -0.00000 0.00000 -0.00000 0.00000 2.64791 R40 2.62031 -0.00000 0.00000 -0.00001 -0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00001 -0.00000 2.04992 R43 2.63510 -0.00000 0.00001 -0.00002 -0.00001 2.63510 R44 2.63868 -0.00001 0.00003 -0.00004 -0.00001 2.63867 R45 2.62288 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 -0.00001 0.00001 -0.00000 2.04656 R47 2.62372 0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 0.00000 -0.00000 2.63003 R49 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04973 R50 2.61954 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 0.00000 2.05044 A1 1.56259 0.00000 -0.00001 0.00002 0.00001 1.56260 A2 1.86045 -0.00001 0.00005 -0.00006 -0.00001 1.86044 A3 1.91549 0.00000 -0.00001 0.00002 0.00001 1.91550 A4 2.10052 0.00001 -0.00006 0.00007 0.00001 2.10052 A5 2.26120 -0.00001 0.00007 -0.00006 0.00001 2.26121 A6 1.78256 -0.00000 -0.00000 -0.00000 -0.00001 1.78255 A7 1.78329 -0.00001 -0.00001 -0.00000 -0.00001 1.78328 A8 1.96356 0.00001 -0.00003 0.00005 0.00002 1.96358 A9 2.01515 0.00000 0.00001 -0.00000 0.00001 2.01515 A10 2.11982 -0.00000 -0.00001 0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 -0.00001 -0.00000 -0.00001 2.14819 A12 1.92818 0.00000 0.00001 -0.00001 0.00000 1.92818 A13 2.14363 -0.00000 0.00002 -0.00002 -0.00001 2.14362 A14 2.21138 0.00000 -0.00003 0.00003 0.00000 2.21138 A15 1.94116 -0.00001 0.00008 -0.00012 -0.00004 1.94112 A16 1.91274 0.00000 0.00005 -0.00003 0.00002 1.91277 A17 1.85842 0.00000 -0.00010 0.00009 -0.00002 1.85840 A18 1.93048 0.00000 0.00003 0.00001 0.00004 1.93052 A19 1.91940 -0.00000 -0.00005 0.00002 -0.00003 1.91937 A20 1.89991 0.00000 -0.00001 0.00004 0.00002 1.89993 A21 1.92163 -0.00001 -0.00005 -0.00004 -0.00009 1.92155 A22 1.92882 0.00001 -0.00000 0.00006 0.00006 1.92888 A23 1.86856 0.00001 0.00006 -0.00001 0.00005 1.86861 A24 1.91482 0.00000 -0.00003 0.00002 -0.00001 1.91481 A25 1.89900 0.00000 0.00007 -0.00006 0.00002 1.89901 A26 1.93037 -0.00000 -0.00005 0.00002 -0.00003 1.93034 A27 1.93621 -0.00000 0.00007 -0.00006 0.00000 1.93621 A28 1.91502 -0.00000 0.00005 -0.00003 0.00002 1.91504 A29 1.89029 -0.00000 -0.00000 -0.00007 -0.00007 1.89021 A30 1.91547 0.00000 -0.00002 0.00002 -0.00000 1.91547 A31 1.91162 0.00000 -0.00002 0.00004 0.00002 1.91164 A32 1.89460 0.00000 -0.00008 0.00011 0.00003 1.89462 A33 1.91640 -0.00000 0.00003 -0.00006 -0.00003 1.91637 A34 1.93361 -0.00000 0.00001 -0.00001 -0.00000 1.93360 A35 1.92705 0.00000 -0.00001 0.00005 0.00004 1.92709 A36 1.90000 0.00000 -0.00001 -0.00000 -0.00001 1.89999 A37 1.89184 -0.00000 0.00000 -0.00001 -0.00001 1.89183 A38 1.89414 0.00000 -0.00002 0.00004 0.00002 1.89416 A39 1.98111 -0.00001 0.00002 -0.00004 -0.00002 1.98109 A40 2.14695 0.00001 -0.00004 0.00008 0.00004 2.14699 A41 2.15513 -0.00001 0.00002 -0.00004 -0.00002 2.15511 A42 1.92694 -0.00000 0.00000 -0.00001 -0.00000 1.92693 A43 2.11194 0.00001 -0.00001 0.00004 0.00003 2.11197 A44 2.24389 -0.00000 0.00001 -0.00004 -0.00003 2.24386 A45 1.99048 -0.00000 0.00001 -0.00002 -0.00001 1.99047 A46 2.08319 -0.00000 -0.00000 0.00000 0.00000 2.08319 A47 2.20944 0.00000 -0.00001 0.00002 0.00001 2.20945 A48 2.11746 -0.00000 0.00000 -0.00001 -0.00001 2.11745 A49 2.08921 -0.00000 -0.00000 -0.00001 -0.00001 2.08921 A50 2.07652 0.00000 -0.00000 0.00002 0.00001 2.07653 A51 2.10786 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09508 -0.00000 0.00001 -0.00003 -0.00002 2.09506 A53 2.08001 0.00000 -0.00001 0.00004 0.00002 2.08003 A54 2.09104 -0.00000 0.00001 -0.00002 -0.00001 2.09103 A55 2.10476 0.00000 -0.00002 0.00004 0.00002 2.10479 A56 2.08733 -0.00000 0.00001 -0.00002 -0.00001 2.08732 A57 2.09371 -0.00000 0.00001 -0.00001 -0.00001 2.09370 A58 2.09725 -0.00000 0.00001 -0.00002 -0.00001 2.09724 A59 2.09222 0.00001 -0.00002 0.00004 0.00002 2.09224 A60 2.09215 -0.00000 0.00001 -0.00002 -0.00001 2.09214 A61 2.08767 -0.00000 0.00001 -0.00002 -0.00001 2.08766 A62 2.10336 0.00000 -0.00002 0.00003 0.00002 2.10338 A63 2.10651 -0.00000 0.00000 -0.00001 -0.00001 2.10650 A64 2.07898 -0.00000 0.00001 -0.00002 -0.00001 2.07897 A65 2.09768 0.00000 -0.00001 0.00003 0.00002 2.09769 A66 2.09781 0.00002 0.00000 0.00004 0.00004 2.09785 A67 2.13710 -0.00001 0.00002 -0.00006 -0.00004 2.13706 A68 2.04738 -0.00000 -0.00002 0.00002 0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A70 2.08445 0.00000 -0.00001 0.00002 0.00001 2.08446 A71 2.10393 -0.00000 0.00001 -0.00002 -0.00001 2.10392 A72 2.07437 -0.00000 -0.00000 0.00000 0.00000 2.07438 A73 2.07677 0.00000 -0.00001 0.00001 0.00000 2.07677 A74 2.13204 0.00000 0.00001 -0.00001 -0.00000 2.13204 A75 2.06619 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00001 -0.00001 -0.00000 2.09499 A77 2.12200 0.00000 -0.00001 0.00001 0.00001 2.12201 A78 2.08173 -0.00000 -0.00000 0.00001 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 0.00001 -0.00001 -0.00000 2.07939 A81 2.08528 -0.00000 0.00001 -0.00002 -0.00000 2.08528 A82 2.05352 0.00000 -0.00002 0.00003 0.00001 2.05353 A83 2.14433 0.00000 0.00001 -0.00001 -0.00000 2.14433 A84 3.13985 -0.00001 0.00034 -0.00046 -0.00012 3.13973 A85 3.14497 -0.00002 -0.00019 -0.00045 -0.00064 3.14432 D1 -0.00078 -0.00000 -0.00005 0.00007 0.00002 -0.00076 D2 -3.14085 0.00000 -0.00022 0.00028 0.00005 -3.14080 D3 0.00836 0.00000 0.00007 -0.00006 0.00001 0.00837 D4 -3.10474 0.00000 0.00003 0.00000 0.00003 -3.10471 D5 1.18880 0.00000 0.00006 0.00016 0.00022 1.18902 D6 -0.92932 0.00000 0.00013 0.00012 0.00025 -0.92907 D7 -3.03276 0.00000 0.00016 0.00007 0.00022 -3.03254 D8 0.01245 -0.00000 -0.00005 -0.00005 -0.00010 0.01235 D9 3.04761 -0.00000 -0.00004 0.00013 0.00009 3.04770 D10 -0.01520 -0.00000 -0.00001 -0.00005 -0.00007 -0.01526 D11 3.12948 -0.00000 0.00006 -0.00009 -0.00003 3.12945 D12 -3.03760 -0.00001 -0.00001 -0.00027 -0.00028 -3.03789 D13 0.10707 -0.00001 0.00006 -0.00031 -0.00024 0.10683 D14 -1.58665 -0.00000 -0.00017 -0.00018 -0.00035 -1.58700 D15 2.55651 -0.00000 -0.00030 -0.00010 -0.00039 2.55612 D16 0.50428 -0.00001 -0.00025 -0.00017 -0.00042 0.50386 D17 1.42489 0.00000 -0.00017 0.00006 -0.00012 1.42478 D18 -0.71513 0.00000 -0.00030 0.00014 -0.00016 -0.71529 D19 -2.76736 -0.00000 -0.00025 0.00006 -0.00019 -2.76755 D20 -0.00622 0.00001 0.00009 0.00014 0.00024 -0.00598 D21 3.12773 -0.00000 -0.00001 0.00000 -0.00001 3.12772 D22 -0.00246 -0.00001 -0.00010 -0.00018 -0.00028 -0.00273 D23 -3.13627 -0.00000 0.00000 -0.00003 -0.00003 -3.13629 D24 0.01041 0.00001 0.00007 0.00013 0.00019 0.01061 D25 -3.13441 0.00001 -0.00001 0.00017 0.00015 -3.13426 D26 -0.00711 -0.00000 0.00001 -0.00005 -0.00004 -0.00716 D27 3.13295 -0.00000 0.00019 -0.00026 -0.00008 3.13288 D28 0.01394 0.00000 0.00005 0.00001 0.00005 0.01399 D29 -3.14047 0.00000 -0.00002 0.00003 0.00001 -3.14046 D30 0.88138 -0.00000 -0.00002 -0.00002 -0.00004 0.88134 D31 3.00783 0.00000 -0.00007 0.00005 -0.00003 3.00780 D32 -1.16139 -0.00000 -0.00011 0.00005 -0.00006 -1.16145 D33 3.01114 0.00000 0.00012 -0.00012 -0.00001 3.01114 D34 -1.14559 0.00000 0.00006 -0.00006 0.00000 -1.14559 D35 0.96837 -0.00000 0.00003 -0.00006 -0.00003 0.96835 D36 -1.17294 0.00000 0.00009 -0.00006 0.00003 -1.17291 D37 0.95351 0.00000 0.00004 0.00000 0.00004 0.95355 D38 3.06747 -0.00000 0.00000 0.00001 0.00001 3.06748 D39 -1.02045 -0.00001 -0.00004 -0.00001 -0.00005 -1.02050 D40 1.09893 -0.00001 0.00002 -0.00006 -0.00004 1.09889 D41 -3.11893 -0.00001 -0.00006 0.00002 -0.00004 -3.11897 D42 3.14059 0.00000 0.00004 -0.00002 0.00002 3.14061 D43 -1.02322 0.00000 0.00010 -0.00006 0.00004 -1.02318 D44 1.04211 0.00000 0.00002 0.00001 0.00004 1.04214 D45 1.04565 0.00000 0.00000 0.00003 0.00003 1.04567 D46 -3.11816 0.00001 0.00006 -0.00002 0.00004 -3.11812 D47 -1.05284 0.00000 -0.00002 0.00006 0.00004 -1.05280 D48 -0.04926 0.00001 0.00016 -0.00002 0.00014 -0.04912 D49 3.13896 0.00001 0.00008 0.00010 0.00018 3.13914 D50 2.02707 -0.00000 0.00018 -0.00010 0.00007 2.02714 D51 -1.06790 -0.00000 0.00009 0.00002 0.00012 -1.06778 D52 -2.15171 -0.00000 0.00016 -0.00010 0.00005 -2.15166 D53 1.03651 -0.00000 0.00007 0.00002 0.00010 1.03661 D54 0.99799 0.00000 -0.00007 0.00008 0.00001 0.99801 D55 3.09727 -0.00000 -0.00005 0.00003 -0.00002 3.09724 D56 -1.08702 0.00000 -0.00008 0.00010 0.00002 -1.08700 D57 -1.12113 0.00000 -0.00016 0.00015 -0.00001 -1.12113 D58 0.97815 0.00000 -0.00015 0.00010 -0.00005 0.97810 D59 3.07705 0.00000 -0.00018 0.00018 -0.00000 3.07705 D60 3.08375 -0.00000 -0.00004 -0.00002 -0.00006 3.08369 D61 -1.10016 -0.00000 -0.00003 -0.00007 -0.00009 -1.10026 D62 0.99874 -0.00000 -0.00006 0.00001 -0.00005 0.99869 D63 2.33974 -0.00000 -0.00008 -0.00017 -0.00024 2.33949 D64 -0.80019 -0.00000 -0.00027 0.00007 -0.00021 -0.80039 D65 -1.81166 -0.00000 0.00003 -0.00026 -0.00023 -1.81189 D66 1.33160 -0.00000 -0.00017 -0.00002 -0.00019 1.33141 D67 0.27709 0.00000 -0.00005 -0.00013 -0.00018 0.27690 D68 -2.86284 0.00000 -0.00025 0.00010 -0.00015 -2.86298 D69 -0.01422 -0.00000 -0.00008 0.00004 -0.00004 -0.01426 D70 3.14128 -0.00000 -0.00001 0.00002 0.00001 3.14130 D71 3.09613 -0.00000 -0.00004 -0.00002 -0.00006 3.09607 D72 -0.03155 -0.00000 0.00004 -0.00005 -0.00001 -0.03156 D73 2.84905 0.00000 -0.00008 -0.00005 -0.00012 2.84893 D74 -0.29202 0.00000 -0.00007 -0.00005 -0.00012 -0.29214 D75 -0.30711 -0.00000 -0.00015 -0.00002 -0.00017 -0.30729 D76 2.83500 -0.00000 -0.00015 -0.00002 -0.00017 2.83483 D77 3.12860 0.00000 -0.00002 0.00002 0.00000 3.12861 D78 -0.03686 0.00000 -0.00002 0.00001 -0.00001 -0.03687 D79 -0.01351 0.00000 -0.00002 0.00002 0.00000 -0.01350 D80 3.10422 0.00000 -0.00002 0.00001 -0.00001 3.10421 D81 -3.13198 -0.00000 0.00002 -0.00002 -0.00000 -3.13199 D82 0.00315 -0.00000 0.00002 -0.00002 0.00000 0.00315 D83 0.01012 -0.00000 0.00002 -0.00002 -0.00000 0.01011 D84 -3.13794 -0.00000 0.00002 -0.00002 0.00000 -3.13794 D85 0.00699 -0.00000 0.00001 -0.00002 -0.00001 0.00698 D86 3.13736 -0.00000 0.00001 -0.00001 -0.00001 3.13736 D87 -3.11094 -0.00000 0.00001 -0.00000 0.00000 -3.11093 D88 0.01943 0.00000 0.00001 0.00000 0.00001 0.01944 D89 3.14119 0.00000 0.00001 0.00002 0.00003 3.14123 D90 0.00305 0.00000 0.00001 0.00001 0.00002 0.00307 D91 0.01071 0.00000 0.00001 0.00001 0.00003 0.01073 D92 -3.12744 0.00000 0.00001 0.00000 0.00001 -3.12743 D93 3.13866 -0.00000 -0.00001 -0.00002 -0.00003 3.13863 D94 -0.00084 -0.00000 -0.00001 -0.00000 -0.00002 -0.00085 D95 -0.00638 -0.00000 -0.00001 -0.00001 -0.00002 -0.00640 D96 3.13730 0.00000 -0.00001 0.00001 -0.00000 3.13730 D97 -0.00028 0.00000 -0.00000 0.00002 0.00001 -0.00027 D98 -3.13534 0.00000 -0.00001 0.00002 0.00001 -3.13533 D99 3.13920 -0.00000 -0.00001 0.00000 -0.00001 3.13920 D100 0.00414 -0.00000 -0.00001 0.00000 -0.00001 0.00413 D101 -3.09810 0.00000 -0.00010 0.00015 0.00005 -3.09804 D102 0.02873 0.00000 -0.00009 0.00014 0.00004 0.02878 D103 -0.00078 0.00000 -0.00002 0.00003 0.00001 -0.00077 D104 3.12605 0.00000 -0.00002 0.00002 0.00000 3.12605 D105 -0.03488 0.00000 0.00007 -0.00010 -0.00002 -0.03491 D106 3.09527 -0.00000 0.00014 -0.00023 -0.00008 3.09518 D107 -3.13113 0.00000 -0.00001 0.00003 0.00002 -3.13111 D108 -0.00097 -0.00000 0.00007 -0.00011 -0.00004 -0.00101 D109 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D110 0.00219 0.00000 -0.00004 0.00007 0.00003 0.00222 D111 0.01474 0.00000 0.00000 0.00002 0.00002 0.01476 D112 -3.12447 0.00000 -0.00004 0.00008 0.00004 -3.12443 D113 -3.14099 -0.00000 0.00001 -0.00003 -0.00002 -3.14101 D114 -0.00144 -0.00000 -0.00001 0.00001 0.00000 -0.00144 D115 -0.00178 -0.00000 0.00005 -0.00009 -0.00004 -0.00182 D116 3.13777 -0.00000 0.00004 -0.00005 -0.00002 3.13775 D117 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00002 D118 3.14152 0.00000 -0.00003 0.00004 0.00001 3.14153 D119 -3.13950 -0.00000 0.00001 -0.00003 -0.00001 -3.13952 D120 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D121 3.13171 -0.00000 0.00002 -0.00004 -0.00002 3.13169 D122 0.00136 0.00000 -0.00006 0.00009 0.00004 0.00140 D123 -0.00979 -0.00000 0.00004 -0.00007 -0.00003 -0.00982 D124 -3.14014 0.00000 -0.00003 0.00006 0.00003 -3.14011 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001487 0.000006 NO RMS Displacement 0.000263 0.000004 NO Predicted change in Energy=-2.779130D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999427 7.959141 6.675648 2 9 0 -2.063105 10.765801 2.813310 3 9 0 2.427201 9.542352 0.018568 4 8 0 1.046626 8.398347 4.455597 5 7 0 1.090364 11.115081 5.117433 6 7 0 2.053298 10.812149 6.011868 7 7 0 2.797960 12.353685 4.528533 8 7 0 -0.522899 7.366052 6.469256 9 7 0 3.813880 4.339042 11.956107 10 6 0 3.050973 11.582971 5.617509 11 6 0 1.555589 12.024446 4.237646 12 6 0 -0.155245 10.396211 5.119175 13 6 0 -0.093887 9.161804 4.175716 14 6 0 -1.386767 8.299839 4.350271 15 6 0 -1.356196 7.074063 3.430403 16 6 0 -1.512231 7.858302 5.779886 17 6 0 -2.204351 7.292956 8.043356 18 6 0 -0.885951 7.046848 7.757160 19 6 0 3.019746 4.803518 11.245302 20 6 0 0.115639 6.481176 8.667470 21 6 0 -0.088379 6.461934 10.054406 22 6 0 0.858688 5.910869 10.902726 23 6 0 2.039960 5.372630 10.372803 24 6 0 2.259089 5.397653 8.989054 25 6 0 1.303431 5.947764 8.148352 26 6 0 0.035477 9.647486 2.741097 27 6 0 1.179772 9.351933 2.001043 28 6 0 1.316774 9.840858 0.709282 29 6 0 0.343916 10.630260 0.110886 30 6 0 -0.802805 10.932787 0.839232 31 6 0 -0.936576 10.440742 2.128248 32 1 0 3.996588 11.593991 6.141456 33 1 0 0.959692 12.408297 3.421527 34 1 0 0.910631 8.008030 5.338494 35 1 0 -2.250957 8.922495 4.101165 36 1 0 -2.743046 7.096185 8.959440 37 1 0 -0.986408 6.901757 10.477896 38 1 0 0.699594 5.901008 11.976266 39 1 0 3.176767 4.983440 8.583794 40 1 0 1.465152 5.964583 7.075836 41 1 0 1.962292 8.751405 2.448141 42 1 0 0.488248 10.996959 -0.899661 43 1 0 -1.595697 11.545146 0.422496 44 1 0 -0.964777 11.065941 4.823479 45 1 0 -0.323883 10.071418 6.147668 46 1 0 -0.463218 6.479879 3.635451 47 1 0 -2.239912 6.449503 3.586681 48 1 0 -1.330990 7.384274 2.382480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865356 0.000000 3 F 8.733359 5.428651 0.000000 4 O 4.635955 4.239383 4.785599 0.000000 5 N 5.395774 3.921141 5.500821 2.796531 0.000000 6 N 5.840401 5.213223 6.137738 3.043322 1.348711 7 N 7.584973 5.393822 5.327367 4.326337 2.190166 8 N 2.554906 5.224602 7.419619 2.753882 4.299449 9 N 9.349306 12.626674 13.095882 8.966231 10.004984 10 C 7.131560 5.889405 5.991774 3.938182 2.076773 11 C 6.574095 4.087525 4.972033 3.668125 1.348112 12 C 4.056018 3.015549 5.780510 2.424106 1.438166 13 C 4.017240 2.882147 4.876738 1.400704 2.470744 14 C 2.850285 2.983395 5.903714 2.437663 3.827572 15 C 3.743687 3.809128 5.661021 2.928875 5.016130 16 C 1.739055 4.190177 7.179689 2.931406 4.221250 17 C 1.716558 6.279648 9.534583 4.966161 5.833079 18 C 2.543369 6.297456 8.780109 4.057305 5.236841 19 C 8.189636 11.510112 12.200295 7.931966 9.006060 20 C 3.981881 7.574703 9.461375 4.720398 5.918271 21 C 4.704448 8.651952 10.795145 6.031964 6.885849 22 C 6.078541 9.876532 11.580708 6.912911 7.785057 23 C 6.764201 10.152210 11.169007 6.719747 7.841964 24 C 6.290076 9.254090 9.883137 5.570140 7.003167 25 C 4.972834 7.937865 8.959760 4.439340 5.994416 26 C 5.248032 2.379052 3.625405 2.349954 2.985565 27 C 6.423201 3.629745 2.350010 2.636644 3.581700 28 C 7.600525 4.087302 1.341357 4.023518 4.594203 29 C 7.836384 3.621494 2.352051 4.934750 5.085052 30 C 6.908796 2.348026 3.611058 4.787680 4.681915 31 C 5.576069 1.357955 4.070976 3.677094 3.674023 32 H 7.902007 6.962925 6.645446 4.664390 3.118351 33 H 6.786672 3.493569 4.684800 4.142048 2.136722 34 H 4.132666 4.777547 5.740709 0.974858 3.120086 35 H 2.848898 2.256465 6.239951 3.357739 4.123671 36 H 2.454818 7.190501 10.613876 6.028419 6.753338 37 H 4.430282 8.650780 11.314725 6.530015 7.127387 38 H 6.783452 10.735850 12.618659 7.932061 8.624549 39 H 7.116263 9.705176 9.731836 5.765510 7.346139 40 H 4.906209 7.325941 7.970633 3.600558 5.522992 41 H 6.566442 4.516078 2.597029 2.234497 3.670470 42 H 8.875670 4.510986 2.592019 5.978575 6.048299 43 H 7.343827 2.557702 4.511990 5.757614 5.426077 44 H 4.150004 2.310236 6.075690 3.361122 2.076638 45 H 3.449494 3.824265 6.739009 2.746009 2.037330 46 H 4.226508 4.648083 5.551135 2.575420 5.108326 47 H 3.521021 4.388598 6.639209 3.918462 5.933091 48 H 4.641707 3.486593 4.936535 3.313490 5.221288 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.326844 6.298491 0.000000 9 N 8.962965 10.974308 7.620759 0.000000 10 C 1.321000 1.357897 5.592892 9.655794 0.000000 11 C 2.205730 1.317763 5.567839 11.123846 2.082090 12 C 2.418174 3.591933 3.337626 9.959261 3.454935 13 C 3.271926 4.321501 2.944334 9.953098 4.222673 14 C 4.572379 5.829012 2.471502 10.029127 5.663778 15 C 5.679956 6.807152 3.164534 10.339132 6.673592 16 C 4.635949 6.352330 1.302428 8.882474 5.892568 17 C 5.885511 7.936502 2.304433 7.762366 7.204679 18 C 5.085541 7.222033 1.375643 6.859430 6.376041 19 C 8.026612 10.107878 6.475147 1.162596 8.811016 20 C 5.437286 7.668899 2.454156 5.392667 6.629236 21 C 6.312945 8.577818 3.722840 4.832263 7.467704 22 C 7.026388 9.268279 4.866415 3.509047 8.056822 23 C 6.971822 9.135928 5.077367 2.592672 7.886907 24 C 6.182456 8.280882 4.238329 3.513038 7.088904 25 C 5.365548 7.508164 2.857688 4.836253 6.419861 26 C 4.015718 4.260253 4.406347 11.285934 4.594896 27 C 4.356833 4.244673 5.177619 11.452986 4.643032 28 C 5.440891 4.805714 6.533480 12.767011 5.489362 29 C 6.146272 5.339301 7.199673 13.853856 6.209566 30 C 5.909995 5.347467 6.670616 13.725019 6.173028 31 C 4.915261 4.833991 5.335653 12.505374 5.420348 32 H 2.098677 2.148340 6.197474 9.299345 1.081124 33 H 3.233192 2.146549 6.075440 12.087114 3.142763 34 H 3.101968 4.806533 1.935399 8.104513 4.176016 35 H 5.074268 6.119418 3.319120 10.931166 6.122736 36 H 6.745479 8.830458 3.347073 7.718492 8.054217 37 H 6.669062 8.912905 4.061970 5.638739 7.863687 38 H 7.843843 10.075163 5.828208 3.484096 8.845761 39 H 6.469222 8.420757 4.882176 3.491941 7.236607 40 H 4.997684 7.006122 2.506871 5.654728 6.017294 41 H 4.117658 4.242971 4.925926 10.644188 4.387242 42 H 7.088919 6.053162 8.276886 14.854576 7.027409 43 H 6.715171 6.067742 7.428259 14.636107 6.970016 44 H 3.253529 3.987915 4.073453 10.906929 4.126021 45 H 2.493615 4.192403 2.731672 9.149818 3.735708 46 H 5.545158 6.777498 2.969734 9.597399 6.505355 47 H 6.583758 7.818351 3.478137 10.542757 7.646582 48 H 6.031268 6.807997 4.165943 11.287048 6.877214 11 12 13 14 15 11 C 0.000000 12 C 2.520952 0.000000 13 C 3.304441 1.554876 0.000000 14 C 4.747930 2.550026 1.563647 0.000000 15 C 5.799692 3.915469 2.550995 1.532848 0.000000 16 C 5.398775 2.952783 2.506826 1.501498 2.481824 17 C 7.141959 4.730735 4.785947 3.914221 4.695382 18 C 6.566931 4.325636 4.234046 3.664382 4.352321 19 C 10.168225 8.881903 8.869522 8.898487 9.239962 20 C 7.240487 5.290678 5.235029 4.919651 5.472174 21 C 8.214553 6.311855 6.469028 6.131954 6.771963 22 C 9.071096 7.388898 7.531842 7.326931 7.879997 23 C 9.062088 7.593148 7.570670 7.522094 7.913639 24 C 8.184447 6.766871 6.547790 6.575200 6.839535 25 C 7.230717 5.576049 5.297583 5.214867 5.531836 26 C 3.193797 2.500444 1.520116 2.535423 3.005728 27 C 3.505132 3.549018 2.527362 3.634955 3.696336 28 C 4.156253 4.682138 3.803583 4.789643 4.712157 29 C 4.521289 5.038541 4.344062 5.137948 5.153262 30 C 4.278195 4.361784 3.843315 4.427281 4.680829 31 C 3.628851 3.091618 2.556937 3.118257 3.634036 32 H 3.125422 4.440434 5.148947 6.560510 7.512114 33 H 1.080964 2.858949 3.495505 4.821604 5.815280 34 H 4.214194 2.624423 1.921537 2.517891 3.106705 35 H 4.912283 2.756845 2.171584 1.093882 2.160375 36 H 8.066062 5.686345 5.845412 4.953051 5.700359 37 H 8.464302 6.451196 6.754397 6.297833 7.059291 38 H 9.905325 8.243622 8.491819 8.262148 8.867588 39 H 8.431666 7.239059 6.898338 7.053160 7.174671 40 H 6.692193 5.108183 4.589501 4.584274 4.741322 41 H 3.752404 3.784677 2.716766 3.877914 3.845865 42 H 5.346668 6.082875 5.428271 6.192893 6.127033 43 H 4.971488 5.045170 4.692804 5.099322 5.394020 44 H 2.759379 1.091475 2.191754 2.837837 4.246053 45 H 3.315859 1.091663 2.183780 2.738402 4.175325 46 H 5.931310 4.199278 2.760618 2.162445 1.092020 47 H 6.775660 4.719203 3.508413 2.175930 1.093367 48 H 5.771063 4.235993 2.811712 2.171076 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433504 0.000000 18 C 2.227172 1.371370 0.000000 19 C 7.729249 6.613694 5.696853 0.000000 20 C 3.589509 2.535914 1.466913 4.230081 0.000000 21 C 4.716854 3.035170 2.501117 3.718739 1.401993 22 C 5.971368 4.412298 3.772108 2.452297 2.423580 23 C 6.315973 5.208469 4.266797 1.430078 2.800008 24 C 5.529593 4.940527 3.758814 2.454028 2.423182 25 C 4.145809 3.758337 2.480808 3.721040 1.401735 26 C 3.851080 6.218890 5.724791 10.231881 6.719661 27 C 4.874163 7.225041 6.535557 10.465653 7.335862 28 C 6.135538 8.525184 7.895003 11.801805 8.721407 29 C 6.577735 8.975262 8.533400 12.848587 9.512210 30 C 5.862236 8.192197 7.935059 12.667522 9.052165 31 C 4.509416 6.819407 6.573106 11.425911 7.716654 32 H 6.665822 7.782530 6.864852 8.550671 6.898071 33 H 5.689879 7.585459 7.137875 11.103510 7.960095 34 H 2.467287 4.186970 3.162519 7.043269 3.747717 35 H 2.120455 4.265962 4.329849 9.786980 5.693150 36 H 3.493607 1.080797 2.212851 6.609936 2.938633 37 H 4.823149 2.750165 2.726453 4.587024 2.160795 38 H 6.864276 5.083129 4.650566 2.668689 3.409652 39 H 6.173608 5.880678 4.631054 2.672199 3.408918 40 H 3.759051 4.020687 2.676413 4.598835 2.149733 41 H 4.895965 7.127020 6.261285 9.700209 6.873436 42 H 7.646531 10.047252 9.614174 13.866049 10.585893 43 H 6.503954 8.748090 8.633407 13.560420 9.826091 44 H 3.391662 5.112687 4.976526 9.814997 6.079773 45 H 2.538762 3.853523 3.471946 8.057077 4.408222 46 H 2.756643 4.808561 4.181942 8.535283 5.065205 47 H 2.706360 4.535926 4.425260 9.435451 5.600361 48 H 3.435101 5.728578 5.403619 10.204843 6.512252 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412009 1.402114 0.000000 24 C 2.788956 2.426243 1.401216 0.000000 25 C 2.415481 2.790293 2.412766 1.386609 0.000000 26 C 7.977943 9.013999 8.974146 7.876706 6.673384 27 C 8.649679 9.549030 9.309197 8.101454 7.028019 28 C 10.036081 10.934393 10.671068 9.443762 8.396196 29 C 10.790524 11.789888 11.654449 10.481886 9.351325 30 C 10.267344 11.368999 11.396738 10.316613 9.094499 31 C 8.909227 10.036642 10.125128 9.094816 7.838758 32 H 7.637810 8.050713 7.774189 7.037210 6.569672 33 H 8.969547 9.909345 9.949263 9.046266 8.012460 34 H 5.062436 5.946550 5.793530 4.686042 3.506321 35 H 6.795011 8.062321 8.387309 7.527050 6.153244 36 H 2.940830 4.260730 5.276872 5.282730 4.283772 37 H 1.085930 2.136988 3.392370 3.874561 3.402975 38 H 2.151531 1.085309 2.155657 3.407173 3.875530 39 H 3.874251 3.407501 2.155076 1.085330 2.151493 40 H 3.395982 3.875019 3.398648 2.147591 1.084770 41 H 8.203792 8.987024 8.615244 7.356581 6.386462 42 H 11.869732 12.856978 12.692885 11.501077 10.393528 43 H 10.994760 12.149251 12.260773 11.226618 9.971182 44 H 7.023358 8.176615 8.499249 7.737882 6.511165 45 H 5.324137 6.428003 6.746713 6.048909 4.863682 46 H 6.429915 7.408407 7.272126 6.102723 4.875497 47 H 6.816209 7.963414 8.094962 7.108659 5.797918 48 H 7.826445 8.919653 8.902543 7.777027 6.499924 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824710 2.430117 1.388412 0.000000 30 C 2.443727 2.789178 2.387847 1.391754 0.000000 31 C 1.396325 2.383404 2.729636 2.396941 1.386205 32 H 5.571510 5.486738 6.305822 7.116078 7.182266 33 H 2.989856 3.377509 3.751736 3.808010 3.457134 34 H 3.193773 3.607921 4.995379 5.875810 5.633243 35 H 2.757386 4.045347 5.007691 5.056892 4.096172 36 H 7.273040 8.300373 9.595857 10.015784 9.188135 37 H 8.272928 9.085853 10.457953 11.097134 10.449247 38 H 9.988268 10.566198 11.951914 12.778090 12.312982 39 H 8.109140 8.148885 9.437268 10.568907 10.545614 40 H 5.864956 6.108118 7.455235 8.457910 8.289868 41 H 2.145088 1.082991 2.151100 3.407638 3.872051 42 H 3.909117 3.405642 2.147492 1.084668 2.166722 43 H 3.411414 3.873657 3.386640 2.167075 1.085048 44 H 2.710874 3.937392 4.861370 4.910298 3.989761 45 H 3.451606 4.469131 5.685152 6.099262 5.399150 46 H 3.329009 3.690447 4.798647 5.504514 5.269017 47 H 4.014910 4.757372 5.694799 6.019638 5.451017 48 H 2.667951 3.212648 3.980585 4.301380 3.905449 31 32 33 34 35 31 C 0.000000 32 H 6.463120 0.000000 33 H 3.023190 4.157384 0.000000 34 H 4.431246 4.798644 4.799950 0.000000 35 H 2.815151 7.094470 4.787588 3.516087 0.000000 36 H 7.817581 8.578692 8.520404 5.224181 5.213482 37 H 9.068821 8.102593 9.159784 5.588922 6.807728 38 H 10.966754 8.793477 10.751560 6.967360 8.936014 39 H 9.400841 7.094822 9.310904 4.981515 8.066617 40 H 7.091045 6.242713 7.425020 2.738892 5.604229 41 H 3.370405 5.085197 3.914786 3.164291 4.529154 42 H 3.392305 7.889374 4.570208 6.930128 6.067529 43 H 2.136291 7.998908 4.033513 6.554380 4.565115 44 H 2.766937 5.160527 2.733308 3.623978 2.601992 45 H 4.082588 4.580910 3.813190 2.536998 3.036744 46 H 4.264289 7.233538 6.100539 2.668907 3.062560 47 H 4.444739 8.478594 6.765499 3.927312 2.525966 48 H 3.092279 7.761102 5.618510 3.761908 2.483212 36 37 38 39 40 36 H 0.000000 37 H 2.330083 0.000000 38 H 4.730904 2.467633 0.000000 39 H 6.296744 4.959797 4.299673 0.000000 40 H 4.747359 4.296796 4.960276 2.483185 0.000000 41 H 8.202254 8.751743 10.025186 7.301969 5.424858 42 H 11.084185 12.181711 13.849292 11.546708 9.480912 43 H 9.694796 11.092491 13.061939 11.508223 9.207519 44 H 6.002281 7.022345 8.978253 8.263726 6.082887 45 H 4.755041 5.407085 7.239640 6.639035 4.574739 46 H 5.824286 6.875374 8.441352 6.322573 3.977486 47 H 5.434876 7.018878 8.906553 7.514047 5.112421 48 H 6.733000 8.117100 9.917867 8.033690 5.644601 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956563 2.528129 0.000000 44 H 4.423466 5.905114 4.471728 0.000000 45 H 4.544837 7.154092 6.047063 1.775752 0.000000 46 H 3.528829 6.471208 6.104303 4.763920 4.385180 47 H 4.924789 6.946185 6.032633 4.946427 4.831986 48 H 3.566380 5.208989 4.607001 4.432523 4.734094 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772257 1.774834 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343133 0.0740524 0.0660893 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2649772700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2106156801 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000069 0.000092 -0.000066 Rot= 1.000000 -0.000002 -0.000001 0.000001 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(RAPF) = -1794.24254085 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001720 0.000000703 0.000005598 2 9 -0.000000700 -0.000000211 -0.000001909 3 9 -0.000000308 0.000000502 0.000001601 4 8 0.000009840 0.000003267 0.000000743 5 7 0.000017592 -0.000015564 0.000006630 6 7 -0.000007525 -0.000007248 -0.000010068 7 7 0.000011305 -0.000011735 -0.000005209 8 7 0.000000500 0.000001971 -0.000004545 9 7 -0.000007347 -0.000011586 -0.000001372 10 6 -0.000005097 0.000021037 0.000008490 11 6 -0.000016296 0.000010736 0.000008226 12 6 -0.000004397 0.000017044 0.000004630 13 6 -0.000017900 -0.000014042 -0.000008461 14 6 0.000009623 -0.000001607 0.000003010 15 6 0.000000228 0.000000681 -0.000002627 16 6 -0.000000584 0.000000109 -0.000003108 17 6 -0.000003143 0.000000950 -0.000005630 18 6 0.000001260 0.000000904 0.000001760 19 6 0.000014975 0.000023376 0.000005608 20 6 0.000001435 -0.000002344 0.000002300 21 6 0.000000549 0.000000963 0.000000492 22 6 -0.000002941 -0.000001240 0.000002459 23 6 -0.000010472 -0.000008119 -0.000004974 24 6 -0.000000680 -0.000000646 -0.000003224 25 6 0.000003313 0.000000411 0.000000335 26 6 0.000002581 -0.000000608 0.000001263 27 6 0.000000047 0.000000225 0.000000588 28 6 0.000001755 0.000001209 0.000000568 29 6 -0.000000083 0.000000621 -0.000000820 30 6 -0.000000086 0.000001229 0.000000865 31 6 0.000000542 -0.000001575 -0.000003358 32 1 -0.000000926 0.000000465 0.000000729 33 1 -0.000000241 -0.000001656 -0.000000923 34 1 -0.000003021 -0.000002783 0.000003465 35 1 -0.000000415 -0.000000965 0.000000664 36 1 0.000000864 -0.000003347 -0.000000877 37 1 -0.000001076 -0.000000212 -0.000002288 38 1 0.000000397 -0.000001362 -0.000000939 39 1 0.000000149 0.000000158 0.000002079 40 1 -0.000001113 0.000000915 -0.000000733 41 1 0.000001346 0.000000855 0.000000356 42 1 0.000001217 0.000001227 0.000001031 43 1 0.000000426 -0.000000060 -0.000000402 44 1 -0.000001305 -0.000000928 0.000000542 45 1 0.000001645 -0.000000797 -0.000000746 46 1 0.000001710 -0.000000216 -0.000000399 47 1 0.000001637 -0.000000443 -0.000001088 48 1 0.000002439 -0.000000267 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023376 RMS 0.000005726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025090 RMS 0.000002947 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 DE= -1.32D-08 DEPred=-2.78D-08 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.43D-03 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00269 0.00295 0.00313 0.00739 0.00834 Eigenvalues --- 0.01025 0.01131 0.01185 0.01437 0.01529 Eigenvalues --- 0.01793 0.01856 0.02000 0.02062 0.02064 Eigenvalues --- 0.02112 0.02131 0.02140 0.02166 0.02174 Eigenvalues --- 0.02175 0.02196 0.02204 0.02210 0.02215 Eigenvalues --- 0.02229 0.02239 0.02246 0.02257 0.02265 Eigenvalues --- 0.02321 0.02371 0.02484 0.02538 0.03253 Eigenvalues --- 0.04064 0.04587 0.04756 0.05265 0.05476 Eigenvalues --- 0.05538 0.05643 0.05726 0.05870 0.06162 Eigenvalues --- 0.07549 0.07979 0.08260 0.09554 0.12784 Eigenvalues --- 0.15583 0.15932 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16009 0.16012 0.16047 0.16896 0.17652 Eigenvalues --- 0.18491 0.19761 0.20937 0.22012 0.22372 Eigenvalues --- 0.22858 0.23180 0.23228 0.23543 0.23596 Eigenvalues --- 0.23797 0.24271 0.24497 0.24810 0.24927 Eigenvalues --- 0.25002 0.25056 0.25280 0.25644 0.25936 Eigenvalues --- 0.26907 0.28123 0.29008 0.29240 0.30605 Eigenvalues --- 0.31161 0.32095 0.33299 0.34420 0.34505 Eigenvalues --- 0.34570 0.34650 0.34716 0.34962 0.35339 Eigenvalues --- 0.35413 0.35427 0.35455 0.35497 0.35502 Eigenvalues --- 0.35708 0.35827 0.35842 0.35955 0.36213 Eigenvalues --- 0.39907 0.40947 0.41433 0.41923 0.42358 Eigenvalues --- 0.43156 0.43521 0.45357 0.45401 0.46150 Eigenvalues --- 0.46608 0.46760 0.47020 0.47084 0.47657 Eigenvalues --- 0.47873 0.48079 0.48305 0.50571 0.51823 Eigenvalues --- 0.53417 0.53819 0.54461 0.57279 0.58382 Eigenvalues --- 0.61914 0.64015 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.68264416D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33751 -0.22497 -0.11254 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021969 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00001 0.00001 0.00002 3.28635 R2 3.24383 -0.00000 0.00001 -0.00000 0.00000 3.24383 R3 2.56616 -0.00000 0.00000 -0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00000 0.00000 2.53480 R5 2.64695 0.00001 0.00001 0.00001 0.00002 2.64697 R6 1.84222 0.00000 -0.00001 0.00001 -0.00000 1.84221 R7 2.54870 -0.00001 -0.00001 -0.00001 -0.00001 2.54868 R8 2.54756 -0.00000 -0.00001 -0.00000 -0.00001 2.54755 R9 2.71774 0.00000 0.00001 0.00000 0.00001 2.71775 R10 2.49633 0.00001 0.00000 0.00000 0.00001 2.49634 R11 2.56605 -0.00000 -0.00000 -0.00000 -0.00000 2.56605 R12 2.49021 0.00001 0.00001 0.00001 0.00001 2.49022 R13 2.46123 -0.00000 -0.00001 -0.00000 -0.00001 2.46122 R14 2.59959 -0.00000 0.00000 -0.00001 -0.00000 2.59959 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93829 0.00001 0.00000 0.00002 0.00002 2.93831 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00001 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95486 -0.00001 -0.00002 0.00000 -0.00001 2.95485 R22 2.87260 0.00000 -0.00000 0.00001 0.00001 2.87261 R23 2.89666 0.00000 -0.00001 0.00001 0.00000 2.89666 R24 2.83742 -0.00001 0.00000 -0.00001 -0.00001 2.83741 R25 2.06714 0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 -0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 0.00000 2.77206 R32 2.70246 0.00000 0.00000 0.00000 0.00001 2.70246 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64889 -0.00000 0.00000 -0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 -0.00000 2.64961 R38 2.05094 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64791 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62031 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 0.00000 -0.00000 2.63509 R44 2.63867 0.00000 -0.00001 0.00001 0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R50 2.61955 -0.00000 0.00000 -0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56260 -0.00000 0.00000 -0.00001 -0.00000 1.56260 A2 1.86044 -0.00000 -0.00002 0.00001 -0.00001 1.86042 A3 1.91550 0.00000 0.00000 0.00001 0.00001 1.91551 A4 2.10052 0.00001 0.00001 0.00001 0.00002 2.10055 A5 2.26121 -0.00001 -0.00001 -0.00001 -0.00001 2.26119 A6 1.78255 0.00000 -0.00000 -0.00001 -0.00001 1.78254 A7 1.78328 -0.00000 -0.00000 -0.00000 -0.00001 1.78327 A8 1.96358 -0.00000 0.00001 -0.00000 0.00001 1.96360 A9 2.01515 0.00000 0.00000 0.00001 0.00001 2.01516 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 -0.00000 -0.00000 -0.00000 2.14819 A12 1.92818 -0.00000 0.00000 -0.00000 -0.00000 1.92818 A13 2.14362 -0.00000 -0.00001 0.00000 -0.00000 2.14362 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21138 A15 1.94112 -0.00000 -0.00002 -0.00001 -0.00002 1.94110 A16 1.91277 0.00000 0.00001 0.00001 0.00002 1.91279 A17 1.85840 -0.00000 0.00000 -0.00003 -0.00002 1.85837 A18 1.93052 0.00000 0.00001 0.00002 0.00003 1.93056 A19 1.91937 -0.00000 -0.00001 -0.00001 -0.00002 1.91935 A20 1.89993 0.00000 0.00001 0.00001 0.00002 1.89995 A21 1.92155 -0.00000 -0.00003 -0.00005 -0.00008 1.92147 A22 1.92888 0.00000 0.00002 0.00001 0.00003 1.92891 A23 1.86861 -0.00000 0.00002 0.00000 0.00002 1.86863 A24 1.91481 0.00000 -0.00000 0.00001 0.00000 1.91482 A25 1.89901 0.00000 0.00000 0.00001 0.00001 1.89902 A26 1.93034 0.00000 -0.00001 0.00002 0.00001 1.93035 A27 1.93621 -0.00000 -0.00001 0.00001 0.00000 1.93622 A28 1.91504 -0.00001 0.00001 -0.00001 -0.00001 1.91503 A29 1.89021 0.00000 -0.00003 -0.00001 -0.00004 1.89018 A30 1.91547 0.00001 0.00000 0.00001 0.00002 1.91548 A31 1.91164 -0.00000 0.00001 0.00001 0.00002 1.91166 A32 1.89462 0.00000 0.00002 -0.00002 0.00000 1.89463 A33 1.91637 -0.00000 -0.00002 -0.00000 -0.00002 1.91636 A34 1.93360 0.00000 -0.00000 0.00001 0.00000 1.93361 A35 1.92709 -0.00000 0.00002 0.00000 0.00002 1.92711 A36 1.89999 0.00000 -0.00000 -0.00000 -0.00001 1.89998 A37 1.89183 -0.00000 -0.00000 -0.00001 -0.00001 1.89182 A38 1.89416 0.00000 0.00001 0.00000 0.00001 1.89417 A39 1.98109 0.00000 -0.00001 0.00000 -0.00001 1.98108 A40 2.14699 0.00001 0.00002 0.00003 0.00004 2.14703 A41 2.15511 -0.00001 -0.00000 -0.00003 -0.00003 2.15507 A42 1.92693 0.00000 -0.00000 0.00001 0.00000 1.92694 A43 2.11197 0.00000 0.00001 0.00001 0.00002 2.11199 A44 2.24386 -0.00000 -0.00001 -0.00001 -0.00002 2.24384 A45 1.99047 -0.00000 -0.00000 -0.00000 -0.00001 1.99046 A46 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A47 2.20945 0.00000 0.00000 0.00001 0.00001 2.20946 A48 2.11745 -0.00000 -0.00000 -0.00000 -0.00001 2.11744 A49 2.08921 -0.00000 -0.00000 -0.00001 -0.00001 2.08920 A50 2.07653 0.00000 0.00001 0.00001 0.00001 2.07655 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09506 -0.00000 -0.00001 -0.00001 -0.00002 2.09504 A53 2.08003 0.00000 0.00001 0.00001 0.00002 2.08005 A54 2.09103 -0.00000 -0.00001 -0.00001 -0.00001 2.09101 A55 2.10479 0.00000 0.00001 0.00001 0.00002 2.10481 A56 2.08732 -0.00000 -0.00000 -0.00000 -0.00001 2.08731 A57 2.09370 -0.00000 -0.00001 -0.00000 -0.00001 2.09369 A58 2.09724 -0.00000 -0.00000 -0.00001 -0.00001 2.09724 A59 2.09224 0.00000 0.00001 0.00001 0.00002 2.09226 A60 2.09214 -0.00000 -0.00000 -0.00000 -0.00001 2.09213 A61 2.08766 -0.00000 -0.00000 -0.00000 -0.00001 2.08765 A62 2.10338 0.00000 0.00001 0.00001 0.00002 2.10340 A63 2.10650 -0.00000 -0.00000 -0.00000 -0.00001 2.10649 A64 2.07897 -0.00000 -0.00000 -0.00000 -0.00001 2.07896 A65 2.09769 0.00000 0.00001 0.00001 0.00002 2.09771 A66 2.09785 -0.00000 0.00002 -0.00001 0.00001 2.09786 A67 2.13706 0.00000 -0.00002 0.00001 -0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00001 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 0.00000 2.08446 A71 2.10392 -0.00000 -0.00001 -0.00000 -0.00001 2.10392 A72 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 -0.00000 0.00000 0.00000 2.09499 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 0.00000 2.08173 A79 2.12206 0.00000 -0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 -0.00000 0.00001 0.00000 2.08528 A82 2.05353 -0.00000 0.00000 -0.00001 -0.00001 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.13973 0.00000 0.00023 -0.00012 0.00012 3.13985 A85 3.14432 0.00003 -0.00026 0.00078 0.00052 3.14485 D1 -0.00076 -0.00000 0.00004 -0.00006 -0.00003 -0.00079 D2 -3.14080 0.00000 0.00005 -0.00002 0.00003 -3.14077 D3 0.00837 0.00000 -0.00003 0.00008 0.00005 0.00842 D4 -3.10471 0.00000 -0.00000 0.00006 0.00006 -3.10465 D5 1.18902 0.00000 0.00007 0.00010 0.00017 1.18919 D6 -0.92907 0.00000 0.00008 0.00012 0.00020 -0.92887 D7 -3.03254 0.00000 0.00006 0.00009 0.00015 -3.03239 D8 0.01235 0.00000 -0.00002 0.00000 -0.00002 0.01233 D9 3.04770 0.00000 0.00008 0.00010 0.00018 3.04788 D10 -0.01526 0.00000 -0.00003 0.00010 0.00006 -0.01520 D11 3.12945 -0.00000 -0.00003 -0.00002 -0.00005 3.12940 D12 -3.03789 0.00000 -0.00015 -0.00001 -0.00016 -3.03805 D13 0.10683 -0.00000 -0.00015 -0.00013 -0.00028 0.10655 D14 -1.58700 -0.00000 -0.00007 -0.00017 -0.00024 -1.58724 D15 2.55612 -0.00000 -0.00008 -0.00020 -0.00028 2.55584 D16 0.50386 -0.00000 -0.00009 -0.00020 -0.00030 0.50356 D17 1.42478 0.00000 0.00005 -0.00005 0.00000 1.42478 D18 -0.71529 0.00000 0.00005 -0.00008 -0.00004 -0.71533 D19 -2.76755 0.00000 0.00003 -0.00008 -0.00005 -2.76760 D20 -0.00598 -0.00001 0.00007 -0.00010 -0.00003 -0.00601 D21 3.12772 0.00000 -0.00000 0.00004 0.00004 3.12776 D22 -0.00273 0.00001 -0.00009 0.00016 0.00007 -0.00267 D23 -3.13629 0.00000 -0.00002 0.00001 -0.00000 -3.13629 D24 0.01061 -0.00001 0.00007 -0.00015 -0.00008 0.01053 D25 -3.13426 -0.00000 0.00007 -0.00002 0.00004 -3.13421 D26 -0.00716 0.00000 -0.00003 0.00003 0.00000 -0.00716 D27 3.13288 -0.00000 -0.00005 -0.00001 -0.00006 3.13282 D28 0.01399 0.00000 0.00001 0.00003 0.00004 0.01403 D29 -3.14046 -0.00000 0.00001 -0.00002 -0.00001 -3.14047 D30 0.88134 -0.00000 -0.00004 0.00006 0.00003 0.88137 D31 3.00780 -0.00000 -0.00003 0.00005 0.00002 3.00782 D32 -1.16145 0.00000 -0.00004 0.00008 0.00004 -1.16141 D33 3.01114 0.00000 -0.00003 0.00009 0.00006 3.01120 D34 -1.14559 -0.00000 -0.00003 0.00008 0.00005 -1.14553 D35 0.96835 0.00000 -0.00004 0.00011 0.00007 0.96842 D36 -1.17291 0.00000 -0.00002 0.00011 0.00009 -1.17282 D37 0.95355 -0.00000 -0.00001 0.00010 0.00008 0.95363 D38 3.06748 0.00000 -0.00002 0.00012 0.00010 3.06758 D39 -1.02050 -0.00000 -0.00001 -0.00003 -0.00004 -1.02054 D40 1.09889 -0.00000 -0.00001 -0.00001 -0.00002 1.09887 D41 -3.11897 -0.00000 -0.00000 -0.00004 -0.00004 -3.11901 D42 3.14061 0.00000 0.00002 0.00002 0.00003 3.14065 D43 -1.02318 0.00000 0.00002 0.00004 0.00005 -1.02313 D44 1.04214 0.00000 0.00002 0.00001 0.00003 1.04217 D45 1.04567 -0.00000 0.00002 -0.00001 0.00002 1.04569 D46 -3.11812 0.00000 0.00002 0.00001 0.00003 -3.11809 D47 -1.05280 -0.00000 0.00003 -0.00002 0.00001 -1.05279 D48 -0.04912 0.00000 0.00003 0.00001 0.00005 -0.04907 D49 3.13914 0.00000 0.00007 0.00002 0.00009 3.13924 D50 2.02714 -0.00000 0.00001 -0.00004 -0.00003 2.02712 D51 -1.06778 -0.00000 0.00004 -0.00003 0.00002 -1.06776 D52 -2.15166 -0.00000 0.00000 -0.00001 -0.00001 -2.15167 D53 1.03661 -0.00000 0.00004 -0.00000 0.00003 1.03664 D54 0.99801 -0.00000 0.00001 0.00002 0.00003 0.99804 D55 3.09724 -0.00000 -0.00001 0.00002 0.00001 3.09726 D56 -1.08700 -0.00000 0.00002 0.00003 0.00004 -1.08695 D57 -1.12113 0.00000 0.00001 0.00002 0.00003 -1.12111 D58 0.97810 0.00000 -0.00001 0.00002 0.00001 0.97811 D59 3.07705 0.00000 0.00001 0.00003 0.00004 3.07709 D60 3.08369 -0.00000 -0.00002 0.00002 0.00000 3.08369 D61 -1.10026 -0.00000 -0.00004 0.00002 -0.00002 -1.10027 D62 0.99869 0.00000 -0.00002 0.00003 0.00001 0.99870 D63 2.33949 -0.00000 -0.00005 -0.00016 -0.00021 2.33928 D64 -0.80039 0.00000 -0.00003 -0.00012 -0.00015 -0.80054 D65 -1.81189 -0.00000 -0.00005 -0.00015 -0.00020 -1.81209 D66 1.33141 -0.00000 -0.00003 -0.00010 -0.00014 1.33127 D67 0.27690 -0.00000 -0.00003 -0.00014 -0.00016 0.27674 D68 -2.86298 0.00000 -0.00001 -0.00009 -0.00010 -2.86309 D69 -0.01426 -0.00000 0.00002 -0.00008 -0.00006 -0.01432 D70 3.14130 -0.00000 0.00002 -0.00002 -0.00001 3.14129 D71 3.09607 -0.00000 -0.00001 -0.00006 -0.00007 3.09601 D72 -0.03156 -0.00000 -0.00001 -0.00000 -0.00001 -0.03157 D73 2.84893 -0.00000 -0.00003 -0.00005 -0.00008 2.84885 D74 -0.29214 -0.00000 -0.00003 -0.00005 -0.00008 -0.29222 D75 -0.30729 -0.00000 -0.00003 -0.00011 -0.00014 -0.30743 D76 2.83483 -0.00000 -0.00003 -0.00010 -0.00013 2.83469 D77 3.12861 -0.00000 0.00000 -0.00000 0.00000 3.12861 D78 -0.03687 -0.00000 0.00000 -0.00001 -0.00001 -0.03687 D79 -0.01350 -0.00000 0.00000 -0.00001 -0.00001 -0.01351 D80 3.10421 -0.00000 -0.00000 -0.00001 -0.00001 3.10420 D81 -3.13199 0.00000 -0.00000 0.00000 -0.00000 -3.13199 D82 0.00315 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D83 0.01011 0.00000 -0.00000 0.00001 0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00001 0.00000 -3.13794 D85 0.00698 0.00000 -0.00001 0.00001 0.00001 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00001 3.13735 D87 -3.11093 0.00000 -0.00000 0.00002 0.00002 -3.11092 D88 0.01944 -0.00000 0.00000 -0.00000 0.00000 0.01945 D89 3.14123 -0.00000 0.00001 -0.00004 -0.00002 3.14120 D90 0.00307 -0.00000 0.00001 -0.00002 -0.00001 0.00306 D91 0.01073 -0.00000 0.00001 -0.00002 -0.00001 0.01072 D92 -3.12743 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13863 0.00000 -0.00001 0.00004 0.00002 3.13865 D94 -0.00085 0.00000 -0.00001 0.00002 0.00002 -0.00084 D95 -0.00640 0.00000 -0.00001 0.00002 0.00001 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 0.00001 -0.00001 -0.00001 -0.00027 D98 -3.13533 -0.00000 0.00001 -0.00001 -0.00000 -3.13534 D99 3.13920 0.00000 -0.00000 0.00000 -0.00000 3.13920 D100 0.00413 0.00000 -0.00000 0.00000 0.00000 0.00414 D101 -3.09804 0.00000 0.00004 0.00002 0.00006 -3.09799 D102 0.02878 0.00000 0.00003 0.00001 0.00004 0.02882 D103 -0.00077 0.00000 0.00001 0.00001 0.00001 -0.00076 D104 3.12605 0.00000 -0.00000 -0.00000 -0.00000 3.12605 D105 -0.03491 -0.00000 -0.00001 -0.00004 -0.00005 -0.03495 D106 3.09518 -0.00000 -0.00006 -0.00002 -0.00008 3.09510 D107 -3.13111 -0.00000 0.00002 -0.00003 -0.00000 -3.13111 D108 -0.00101 -0.00000 -0.00002 -0.00001 -0.00004 -0.00105 D109 3.14141 0.00000 0.00000 0.00001 0.00001 3.14143 D110 0.00222 0.00000 0.00002 0.00000 0.00002 0.00224 D111 0.01476 0.00000 0.00001 0.00002 0.00003 0.01479 D112 -3.12443 0.00000 0.00002 0.00001 0.00003 -3.12440 D113 -3.14101 -0.00000 -0.00001 -0.00001 -0.00002 -3.14103 D114 -0.00144 -0.00000 0.00000 -0.00002 -0.00002 -0.00146 D115 -0.00182 -0.00000 -0.00002 -0.00001 -0.00003 -0.00185 D116 3.13775 -0.00000 -0.00001 -0.00001 -0.00002 3.13773 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00001 3.14154 D119 -3.13952 0.00000 -0.00001 0.00001 -0.00000 -3.13952 D120 0.00199 0.00000 -0.00000 0.00001 0.00000 0.00199 D121 3.13169 -0.00000 -0.00003 0.00002 -0.00000 3.13168 D122 0.00140 0.00000 0.00002 0.00001 0.00003 0.00143 D123 -0.00982 -0.00000 -0.00003 0.00002 -0.00001 -0.00983 D124 -3.14011 0.00000 0.00002 0.00000 0.00002 -3.14008 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001153 0.000006 NO RMS Displacement 0.000220 0.000004 NO Predicted change in Energy=-1.323865D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999380 7.959395 6.675754 2 9 0 -2.063121 10.765691 2.813234 3 9 0 2.427314 9.542382 0.018638 4 8 0 1.046666 8.398404 4.455703 5 7 0 1.090294 11.115095 5.117381 6 7 0 2.053159 10.812416 6.011963 7 7 0 2.797767 12.353881 4.528517 8 7 0 -0.522939 7.365994 6.469243 9 7 0 3.813751 4.338432 11.955825 10 6 0 3.050757 11.583359 5.617631 11 6 0 1.555458 12.024448 4.237559 12 6 0 -0.155304 10.396190 5.119166 13 6 0 -0.093901 9.161764 4.175715 14 6 0 -1.386751 8.299765 4.350265 15 6 0 -1.356115 7.073951 3.430447 16 6 0 -1.512248 7.858307 5.779896 17 6 0 -2.204299 7.293174 8.043444 18 6 0 -0.885935 7.046931 7.757195 19 6 0 3.019753 4.803400 11.245191 20 6 0 0.115654 6.481197 8.667469 21 6 0 -0.088222 6.462174 10.054427 22 6 0 0.858839 5.911052 10.902716 23 6 0 2.039956 5.372547 10.372720 24 6 0 2.258945 5.397344 8.988944 25 6 0 1.303294 5.947516 8.148277 26 6 0 0.035491 9.647420 2.741084 27 6 0 1.179815 9.351906 2.001065 28 6 0 1.316860 9.840867 0.709321 29 6 0 0.344023 10.630288 0.110915 30 6 0 -0.802732 10.932769 0.839223 31 6 0 -0.936556 10.440665 2.128212 32 1 0 3.996319 11.594567 6.141668 33 1 0 0.959602 12.408074 3.421304 34 1 0 0.910573 8.008000 5.338545 35 1 0 -2.250930 8.922412 4.101104 36 1 0 -2.742950 7.096468 8.959568 37 1 0 -0.986130 6.902224 10.477936 38 1 0 0.699881 5.901355 11.976276 39 1 0 3.176513 4.982917 8.583655 40 1 0 1.464884 5.964177 7.075739 41 1 0 1.962337 8.751388 2.448175 42 1 0 0.488399 10.997032 -0.899609 43 1 0 -1.595613 11.545136 0.422476 44 1 0 -0.964876 11.065888 4.823515 45 1 0 -0.323861 10.071377 6.147664 46 1 0 -0.463134 6.479799 3.635581 47 1 0 -2.239820 6.449375 3.586714 48 1 0 -1.330845 7.384099 2.382508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865279 0.000000 3 F 8.733387 5.428651 0.000000 4 O 4.635929 4.239402 4.785647 0.000000 5 N 5.395591 3.921123 5.500747 2.796450 0.000000 6 N 5.840248 5.213235 6.137827 3.043424 1.348704 7 N 7.584790 5.393772 5.327360 4.326368 2.190163 8 N 2.554903 5.224606 7.419633 2.753883 4.299513 9 N 9.349293 12.626728 13.095791 8.966157 10.005234 10 C 7.131402 5.889395 5.991910 3.938324 2.076761 11 C 6.573887 4.087454 4.971929 3.668058 1.348105 12 C 4.055823 3.015563 5.780509 2.424060 1.438173 13 C 4.017175 2.882146 4.876749 1.400716 2.470740 14 C 2.850320 2.983410 5.903742 2.437696 3.827571 15 C 3.743841 3.809168 5.661089 2.928939 5.016125 16 C 1.739063 4.190159 7.179718 2.931421 4.221234 17 C 1.716561 6.279602 9.534584 4.966104 5.832947 18 C 2.543374 6.297436 8.780100 4.057250 5.236799 19 C 8.189629 11.510101 12.200182 7.931852 9.006130 20 C 3.981888 7.574696 9.461337 4.720322 5.918282 21 C 4.704459 8.651899 10.795029 6.031804 6.885709 22 C 6.078550 9.876492 11.580579 6.912755 7.784969 23 C 6.764188 10.152196 11.168912 6.719638 7.842022 24 C 6.290066 9.254123 9.883121 5.570122 7.003386 25 C 4.972825 7.937900 8.959772 4.439349 5.994629 26 C 5.247999 2.379056 3.625405 2.349986 2.985542 27 C 6.423198 3.629744 2.350011 2.636691 3.581658 28 C 7.600538 4.087300 1.341359 4.023565 4.594124 29 C 7.836397 3.621492 2.352053 4.934794 5.084944 30 C 6.908785 2.348023 3.611057 4.787714 4.681819 31 C 5.576028 1.357957 4.070974 3.677120 3.673977 32 H 7.901868 6.962926 6.645656 4.664590 3.118340 33 H 6.786437 3.493426 4.684495 4.141861 2.136715 34 H 4.132580 4.777543 5.740753 0.974858 3.120137 35 H 2.848930 2.256449 6.239940 3.357747 4.123646 36 H 2.454833 7.190465 10.613875 6.028352 6.753186 37 H 4.430279 8.650662 11.314546 6.529786 7.127087 38 H 6.783480 10.735795 12.618487 7.931869 8.624382 39 H 7.116260 9.705257 9.731883 5.765570 7.346494 40 H 4.906173 7.326002 7.970727 3.600688 5.523354 41 H 6.566454 4.516082 2.597022 2.234552 3.670454 42 H 8.875695 4.510984 2.592021 5.978620 6.048172 43 H 7.343813 2.557699 4.511989 5.757645 5.425971 44 H 4.149734 2.310300 6.075760 3.361109 2.076657 45 H 3.449311 3.824333 6.738973 2.745890 2.037318 46 H 4.226630 4.648127 5.551251 2.575488 5.108311 47 H 3.521259 4.388631 6.639277 3.918526 5.933089 48 H 4.641868 3.486677 4.936580 3.313534 5.221281 6 7 8 9 10 6 N 0.000000 7 N 2.265208 0.000000 8 N 4.327033 6.298613 0.000000 9 N 8.963351 10.974724 7.620735 0.000000 10 C 1.321004 1.357895 5.593096 9.656285 0.000000 11 C 2.205728 1.317769 5.567885 11.124134 2.082085 12 C 2.418190 3.591942 3.337657 9.959405 3.454948 13 C 3.272053 4.321554 2.944339 9.953110 4.222810 14 C 4.572487 5.829049 2.471471 10.029054 5.663893 15 C 5.680097 6.807214 3.164451 10.338890 6.673759 16 C 4.636027 6.352351 1.302422 8.882448 5.892653 17 C 5.885400 7.936380 2.304427 7.762355 7.204573 18 C 5.085567 7.222032 1.375641 6.859411 6.376085 19 C 8.026784 10.108054 6.475124 1.162596 8.811257 20 C 5.437380 7.668968 2.454152 5.392648 6.629359 21 C 6.312815 8.577693 3.722823 4.832287 7.467589 22 C 7.026325 9.268220 4.866400 3.509086 8.056779 23 C 6.971984 9.136083 5.077341 2.592676 7.887128 24 C 6.182861 8.281253 4.238320 3.512991 7.089393 25 C 5.365948 7.508504 2.857685 4.836214 6.420322 26 C 4.015825 4.260283 4.406349 11.285923 4.595020 27 C 4.356962 4.244718 5.177628 11.452938 4.643205 28 C 5.440960 4.805682 6.533495 12.766954 5.489460 29 C 6.146274 5.339179 7.199693 13.853822 6.209563 30 C 5.909978 5.347340 6.670629 13.725016 6.172992 31 C 4.915294 4.833945 5.335657 12.505385 5.420374 32 H 2.098679 2.148336 6.197728 9.299959 1.081124 33 H 3.233188 2.146557 6.075395 12.087321 3.142759 34 H 3.102217 4.806697 1.935356 8.104478 4.176299 35 H 5.074316 6.119395 3.319107 10.931142 6.122776 36 H 6.745318 8.830297 3.347060 7.718462 8.054054 37 H 6.668718 8.912577 4.061927 5.638799 7.863336 38 H 7.843655 10.074986 5.828197 3.484155 8.845573 39 H 6.469821 8.421325 4.882186 3.491843 7.237331 40 H 4.998311 7.006656 2.506864 5.654686 6.017996 41 H 4.117848 4.243079 4.925942 10.644122 4.387501 42 H 7.088892 6.052997 8.276909 14.854532 7.027366 43 H 6.715116 6.067572 7.428274 14.636118 6.969925 44 H 3.253490 3.987911 4.073444 10.907053 4.125980 45 H 2.493547 4.192376 2.731693 9.149931 3.735649 46 H 5.545313 6.777585 2.969605 9.597065 6.505558 47 H 6.583892 7.818406 3.478052 10.542478 7.646740 48 H 6.031400 6.808048 4.165866 11.286778 6.877371 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304417 1.554889 0.000000 14 C 4.747900 2.550033 1.563640 0.000000 15 C 5.799665 3.915481 2.550994 1.532848 0.000000 16 C 5.398736 2.952747 2.506812 1.501493 2.481835 17 C 7.141812 4.730591 4.785889 3.914229 4.695446 18 C 6.566880 4.325571 4.234010 3.664367 4.352304 19 C 10.168314 8.881919 8.869480 8.898419 9.239797 20 C 7.240495 5.290657 5.234998 4.919620 5.472098 21 C 8.214409 6.311718 6.468931 6.131915 6.771922 22 C 9.071009 7.388803 7.531758 7.326885 7.879921 23 C 9.062159 7.593154 7.570626 7.522027 7.913484 24 C 8.184684 6.766997 6.547818 6.575142 6.839339 25 C 7.230934 5.576176 5.297622 5.214817 5.531657 26 C 3.193743 2.500466 1.520121 2.535430 3.005750 27 C 3.505067 3.549032 2.527372 3.634969 3.696371 28 C 4.156130 4.682134 3.803592 4.789674 4.712234 29 C 4.521111 5.038522 4.344069 5.137996 5.153378 30 C 4.278027 4.361765 3.843316 4.427325 4.680935 31 C 3.628752 3.091623 2.556936 3.118277 3.634091 32 H 3.125418 4.440450 5.149117 6.560662 7.512340 33 H 1.080965 2.858920 3.495359 4.821466 5.815109 34 H 4.214250 2.624438 1.921540 2.517840 3.106632 35 H 4.912213 2.756831 2.171550 1.093881 2.160390 36 H 8.065895 5.686191 5.845354 4.953067 5.700438 37 H 8.463992 6.450930 6.754227 6.297775 7.059283 38 H 9.905152 8.243474 8.491709 8.262110 8.867542 39 H 8.432054 7.239283 6.898428 7.053116 7.174447 40 H 6.692559 5.108418 4.589609 4.584212 4.741074 41 H 3.752381 3.784703 2.716785 3.877925 3.845879 42 H 5.346466 6.082846 5.428278 6.192949 6.127168 43 H 4.971302 5.045142 4.692803 5.099371 5.394140 44 H 2.759396 1.091472 2.191787 2.837847 4.246088 45 H 3.315844 1.091661 2.183772 2.738428 4.175330 46 H 5.931292 4.199275 2.760618 2.162433 1.092022 47 H 6.775631 4.719213 3.508410 2.175932 1.093366 48 H 5.771030 4.236022 2.811710 2.171091 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433507 0.000000 18 C 2.227175 1.371370 0.000000 19 C 7.729226 6.613688 5.696837 0.000000 20 C 3.589508 2.535921 1.466913 4.230064 0.000000 21 C 4.716847 3.035192 2.501112 3.718731 1.401991 22 C 5.971359 4.412313 3.772103 2.452291 2.423576 23 C 6.315947 5.208457 4.266775 1.430083 2.799986 24 C 5.529577 4.940515 3.758805 2.454027 2.423175 25 C 4.145796 3.758323 2.480803 3.721036 1.401736 26 C 3.851078 6.218854 5.724765 10.231822 6.719630 27 C 4.874178 7.225023 6.535539 10.465569 7.335826 28 C 6.135562 8.525178 7.894993 11.801715 8.721375 29 C 6.577763 8.975260 8.533396 12.848512 9.512188 30 C 5.862251 8.192182 7.935049 12.667468 9.052147 31 C 4.509412 6.819373 6.573085 11.425868 7.716632 32 H 6.665945 7.782441 6.864935 8.550999 6.898245 33 H 5.689761 7.585291 7.137774 11.103535 7.960048 34 H 2.467237 4.186869 3.162430 7.043193 3.747633 35 H 2.120451 4.265986 4.329854 9.786947 5.693148 36 H 3.493614 1.080797 2.212839 6.609915 2.938622 37 H 4.823118 2.750187 2.726428 4.587030 2.160784 38 H 6.864277 5.083167 4.650570 2.668669 3.409655 39 H 6.173606 5.880668 4.631056 2.672185 3.408918 40 H 3.759022 4.020645 2.676395 4.598843 2.149729 41 H 4.895989 7.127011 6.261272 9.700115 6.873400 42 H 7.646567 10.047258 9.614175 13.865966 10.585872 43 H 6.503969 8.748076 8.633400 13.560375 9.826079 44 H 3.391586 5.112483 4.976417 9.814986 6.079714 45 H 2.538739 3.853368 3.471857 8.057054 4.408172 46 H 2.756631 4.808585 4.181878 8.535044 5.065066 47 H 2.706382 4.536046 4.425268 9.435286 5.600299 48 H 3.435117 5.728646 5.403599 10.204649 6.512167 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788963 2.426256 1.401217 0.000000 25 C 2.415491 2.790305 2.412759 1.386607 0.000000 26 C 7.977849 9.013910 8.974090 7.876715 6.673406 27 C 8.649572 9.548921 9.309122 8.101452 7.028039 28 C 10.035976 10.934282 10.670990 9.443758 8.396215 29 C 10.790432 11.789792 11.654384 10.481890 9.351350 30 C 10.267265 11.368920 11.396689 10.316625 9.094524 31 C 8.909149 10.036571 10.125086 9.094831 7.838782 32 H 7.637710 8.050695 7.774490 7.037827 6.570240 33 H 8.969391 9.909236 9.949271 9.046393 8.012566 34 H 5.062282 5.946416 5.793447 4.686047 3.506340 35 H 6.795007 8.062312 8.387277 7.527022 6.153221 36 H 2.940854 4.260741 5.276845 5.282693 4.283734 37 H 1.085929 2.137000 3.392371 3.874568 3.402976 38 H 2.151542 1.085308 2.155651 3.407178 3.875541 39 H 3.874257 3.407505 2.155070 1.085329 2.151500 40 H 3.395986 3.875031 3.398650 2.147600 1.084771 41 H 8.203680 8.986906 8.615162 7.356579 6.386487 42 H 11.869639 12.856877 12.692816 11.501079 10.393552 43 H 10.994690 12.149184 12.260733 11.226635 9.971210 44 H 7.023186 8.176488 8.499225 7.737972 6.511250 45 H 5.323971 6.427877 6.746683 6.048995 4.863776 46 H 6.429809 7.408261 7.271898 6.102452 4.875246 47 H 6.816220 7.963377 8.094809 7.108428 5.797705 48 H 7.826390 8.919558 8.902366 7.776810 6.499735 26 27 28 29 30 26 C 0.000000 27 C 1.394431 0.000000 28 C 2.409853 1.387972 0.000000 29 C 2.824715 2.430119 1.388412 0.000000 30 C 2.443730 2.789176 2.387843 1.391753 0.000000 31 C 1.396326 2.383399 2.729632 2.396941 1.386206 32 H 5.571671 5.486968 6.305978 7.116115 7.182256 33 H 2.989630 3.377237 3.751404 3.807642 3.456803 34 H 3.193786 3.607957 4.995417 5.875840 5.633258 35 H 2.757356 4.045324 5.007682 5.056900 4.096179 36 H 7.273007 8.300353 9.595851 10.015785 9.188126 37 H 8.272768 9.085681 10.457783 11.096977 10.449102 38 H 9.988152 10.566053 11.951765 12.777959 12.312877 39 H 8.109207 8.148948 9.437326 10.568970 10.545680 40 H 5.865038 6.108214 7.455327 8.457996 8.289941 41 H 2.145089 1.082991 2.151096 3.407637 3.872048 42 H 3.909121 3.405644 2.147492 1.084668 2.166723 43 H 3.411418 3.873655 3.386637 2.167073 1.085049 44 H 2.710959 3.937468 4.861438 4.910352 3.989811 45 H 3.451617 4.469112 5.685127 6.099245 5.399154 46 H 3.329050 3.690518 4.798766 5.504665 5.269145 47 H 4.014925 4.757402 5.694873 6.019755 5.451124 48 H 2.667971 3.212659 3.980654 4.301518 3.905597 31 32 33 34 35 31 C 0.000000 32 H 6.463171 0.000000 33 H 3.022945 4.157382 0.000000 34 H 4.431251 4.798990 4.799882 0.000000 35 H 2.815134 7.094536 4.787430 3.516036 0.000000 36 H 7.817554 8.578532 8.520236 5.224071 5.213523 37 H 9.068678 8.102228 9.159493 5.588699 6.807706 38 H 10.966660 8.793283 10.751390 6.967196 8.936018 39 H 9.400910 7.095724 9.311150 4.981601 8.066599 40 H 7.091113 6.243552 7.425228 2.739035 5.604184 41 H 3.370403 5.085533 3.914563 3.164345 4.529133 42 H 3.392306 7.889369 4.569832 6.930160 6.067546 43 H 2.136293 7.998832 4.033207 6.554391 4.565132 44 H 2.767013 5.160474 2.733364 3.623982 2.601980 45 H 4.082617 4.580840 3.813196 2.536932 3.036795 46 H 4.264359 7.233813 6.100372 2.668812 3.062562 47 H 4.444786 8.478811 6.765335 3.927238 2.525992 48 H 3.092366 7.761315 5.618324 3.761829 2.483251 36 37 38 39 40 36 H 0.000000 37 H 2.330148 0.000000 38 H 4.730953 2.467670 0.000000 39 H 6.296702 4.959803 4.299664 0.000000 40 H 4.747290 4.296784 4.960287 2.483215 0.000000 41 H 8.202240 8.751568 10.025029 7.302035 5.424975 42 H 11.084196 12.181553 13.849155 11.546768 9.480998 43 H 9.694791 11.092357 13.061848 11.508291 9.207587 44 H 6.002064 7.022039 8.978074 8.263915 6.083066 45 H 4.754880 5.406791 7.239465 6.639209 4.574934 46 H 5.824318 6.875303 8.441232 6.322272 3.977160 47 H 5.435019 7.018957 8.906567 7.513760 5.112098 48 H 6.733089 8.117080 9.917801 8.033441 5.644350 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956560 2.528128 0.000000 44 H 4.423542 5.905159 4.471762 0.000000 45 H 4.544809 7.154066 6.047074 1.775760 0.000000 46 H 3.528876 6.471381 6.104441 4.763942 4.385133 47 H 4.924801 6.946327 6.032759 4.946448 4.832005 48 H 3.566348 5.209149 4.607174 4.432608 4.734119 46 47 48 46 H 0.000000 47 H 1.777618 0.000000 48 H 1.772251 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343117 0.0740516 0.0660903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2648398583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2104779300 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000139 0.000094 -0.000108 Rot= 1.000000 -0.000003 -0.000001 0.000003 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(RAPF) = -1794.24254086 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000002864 0.000002146 2 9 0.000001000 -0.000001145 -0.000001743 3 9 -0.000001475 0.000001395 0.000002676 4 8 0.000001424 -0.000000024 -0.000010558 5 7 0.000002749 -0.000010069 0.000008694 6 7 -0.000004867 -0.000002503 -0.000008233 7 7 0.000003998 -0.000007362 -0.000000137 8 7 0.000007915 0.000001444 -0.000001246 9 7 -0.000001503 0.000005897 0.000003723 10 6 0.000000589 0.000012822 0.000005365 11 6 -0.000008201 0.000006933 0.000000528 12 6 0.000001790 0.000011651 -0.000000099 13 6 -0.000007174 -0.000007767 0.000000152 14 6 0.000006955 0.000000987 -0.000000246 15 6 0.000003730 -0.000000215 0.000000674 16 6 -0.000004804 0.000001577 -0.000001511 17 6 0.000000007 0.000003468 -0.000003794 18 6 -0.000001949 -0.000004204 -0.000001310 19 6 0.000002673 -0.000009986 -0.000006590 20 6 0.000000469 -0.000001004 0.000000736 21 6 -0.000001237 0.000000105 -0.000000383 22 6 -0.000001124 0.000000449 -0.000000887 23 6 -0.000002021 0.000004918 0.000004251 24 6 0.000000321 0.000000707 -0.000000689 25 6 0.000000515 -0.000000299 0.000000787 26 6 0.000000617 -0.000000595 0.000005851 27 6 0.000002212 -0.000001136 0.000000376 28 6 0.000002778 0.000000561 -0.000000099 29 6 0.000001498 -0.000000770 -0.000001036 30 6 -0.000001672 0.000000730 0.000001170 31 6 -0.000000777 0.000001075 -0.000002637 32 1 -0.000000950 0.000000684 0.000001373 33 1 -0.000000278 0.000000308 0.000000476 34 1 -0.000001984 -0.000003494 0.000005142 35 1 -0.000002383 -0.000002794 -0.000000330 36 1 -0.000000572 -0.000001343 -0.000000916 37 1 -0.000001148 -0.000000626 -0.000000816 38 1 -0.000000881 -0.000000405 -0.000000419 39 1 0.000000474 0.000000654 0.000000932 40 1 -0.000000039 0.000000291 -0.000000546 41 1 0.000001164 0.000000512 0.000001177 42 1 0.000001005 0.000001092 0.000000976 43 1 0.000000445 -0.000000292 0.000000050 44 1 -0.000002211 0.000000518 -0.000000695 45 1 -0.000000498 -0.000000094 -0.000000299 46 1 0.000001170 -0.000000635 -0.000000944 47 1 0.000000570 -0.000000485 -0.000001442 48 1 0.000001347 0.000001330 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012822 RMS 0.000003410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009461 RMS 0.000002099 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.04D-08 DEPred=-1.32D-08 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.06D-03 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00270 0.00290 0.00312 0.00709 0.00755 Eigenvalues --- 0.00991 0.01128 0.01188 0.01421 0.01521 Eigenvalues --- 0.01793 0.01859 0.01998 0.02051 0.02067 Eigenvalues --- 0.02087 0.02130 0.02139 0.02174 0.02174 Eigenvalues --- 0.02184 0.02204 0.02210 0.02210 0.02228 Eigenvalues --- 0.02236 0.02244 0.02253 0.02263 0.02296 Eigenvalues --- 0.02372 0.02476 0.02528 0.02855 0.03410 Eigenvalues --- 0.04279 0.04621 0.04773 0.05328 0.05541 Eigenvalues --- 0.05573 0.05635 0.05875 0.05947 0.06553 Eigenvalues --- 0.07983 0.08168 0.08257 0.09568 0.12812 Eigenvalues --- 0.15458 0.15945 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16010 0.16029 0.16136 0.16889 0.17633 Eigenvalues --- 0.18496 0.19771 0.21271 0.22003 0.22334 Eigenvalues --- 0.22562 0.23033 0.23250 0.23503 0.23561 Eigenvalues --- 0.23831 0.24184 0.24606 0.24876 0.24927 Eigenvalues --- 0.25003 0.25061 0.25283 0.25735 0.25960 Eigenvalues --- 0.26929 0.28079 0.29232 0.29893 0.30587 Eigenvalues --- 0.31370 0.32727 0.33486 0.34429 0.34516 Eigenvalues --- 0.34570 0.34643 0.34730 0.35034 0.35341 Eigenvalues --- 0.35414 0.35426 0.35457 0.35500 0.35504 Eigenvalues --- 0.35740 0.35834 0.35843 0.35957 0.36225 Eigenvalues --- 0.39743 0.40937 0.41421 0.42015 0.42377 Eigenvalues --- 0.43175 0.43535 0.45359 0.45401 0.46049 Eigenvalues --- 0.46608 0.46801 0.46999 0.47137 0.47657 Eigenvalues --- 0.47907 0.48094 0.48316 0.50463 0.51724 Eigenvalues --- 0.53586 0.53744 0.54675 0.57391 0.58466 Eigenvalues --- 0.61721 0.64313 1.26209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.78434597D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31475 -0.31475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016520 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00000 0.00001 0.00000 0.00001 3.28636 R2 3.24383 -0.00000 0.00000 -0.00001 -0.00001 3.24382 R3 2.56617 -0.00000 0.00000 -0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64697 0.00000 0.00001 0.00001 0.00001 2.64698 R6 1.84221 0.00001 -0.00000 0.00001 0.00001 1.84222 R7 2.54868 -0.00001 -0.00000 -0.00001 -0.00002 2.54867 R8 2.54755 0.00000 -0.00000 -0.00000 -0.00000 2.54754 R9 2.71775 -0.00000 0.00000 -0.00000 0.00000 2.71776 R10 2.49634 0.00000 0.00000 0.00001 0.00001 2.49634 R11 2.56605 -0.00000 -0.00000 -0.00000 -0.00001 2.56604 R12 2.49022 0.00000 0.00000 0.00001 0.00001 2.49023 R13 2.46122 0.00000 -0.00000 0.00000 -0.00000 2.46122 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 -0.00000 -0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93831 0.00001 0.00001 0.00003 0.00003 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95485 -0.00001 -0.00000 -0.00002 -0.00002 2.95483 R22 2.87261 -0.00001 0.00000 -0.00001 -0.00001 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83741 -0.00000 -0.00000 -0.00001 -0.00001 2.83740 R25 2.06714 0.00000 -0.00000 0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 -0.00000 0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70246 0.00000 0.00000 0.00000 0.00001 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 0.00000 2.64890 R35 2.61866 -0.00000 -0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 -0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62031 -0.00000 -0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 -0.00000 -0.00000 -0.00000 2.05097 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04973 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 0.00000 -0.00000 0.00000 2.05045 A1 1.56260 -0.00000 -0.00000 -0.00001 -0.00001 1.56259 A2 1.86042 -0.00000 -0.00000 -0.00000 -0.00001 1.86042 A3 1.91551 -0.00000 0.00000 0.00000 0.00001 1.91552 A4 2.10055 0.00000 0.00001 0.00002 0.00003 2.10057 A5 2.26119 -0.00000 -0.00000 -0.00001 -0.00002 2.26118 A6 1.78254 0.00000 -0.00000 0.00000 0.00000 1.78254 A7 1.78327 0.00000 -0.00000 0.00000 0.00000 1.78327 A8 1.96360 -0.00000 0.00000 -0.00001 -0.00000 1.96359 A9 2.01516 -0.00000 0.00000 -0.00000 -0.00000 2.01516 A10 2.11981 0.00000 -0.00000 0.00000 0.00000 2.11981 A11 2.14819 0.00000 -0.00000 0.00000 0.00000 2.14819 A12 1.92818 -0.00000 -0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 -0.00000 0.00000 0.00000 2.14362 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 -0.00001 0.00001 0.00000 1.94110 A16 1.91279 -0.00000 0.00001 0.00000 0.00001 1.91279 A17 1.85837 -0.00000 -0.00001 -0.00001 -0.00001 1.85836 A18 1.93056 -0.00000 0.00001 0.00001 0.00002 1.93057 A19 1.91935 -0.00000 -0.00001 -0.00001 -0.00002 1.91933 A20 1.89995 0.00000 0.00001 0.00000 0.00001 1.89995 A21 1.92147 0.00000 -0.00002 0.00001 -0.00001 1.92146 A22 1.92891 -0.00000 0.00001 -0.00001 -0.00000 1.92891 A23 1.86863 -0.00000 0.00001 -0.00003 -0.00002 1.86861 A24 1.91482 -0.00000 0.00000 0.00002 0.00002 1.91483 A25 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A26 1.93035 0.00000 0.00000 0.00002 0.00002 1.93037 A27 1.93622 -0.00000 0.00000 -0.00001 -0.00001 1.93621 A28 1.91503 -0.00001 -0.00000 -0.00002 -0.00002 1.91501 A29 1.89018 0.00000 -0.00001 0.00002 0.00001 1.89018 A30 1.91548 0.00000 0.00000 0.00001 0.00002 1.91550 A31 1.91166 -0.00000 0.00001 0.00000 0.00001 1.91167 A32 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A33 1.91636 0.00000 -0.00001 0.00001 -0.00000 1.91636 A34 1.93361 0.00000 0.00000 0.00001 0.00001 1.93361 A35 1.92711 -0.00000 0.00001 -0.00001 -0.00001 1.92710 A36 1.89998 -0.00000 -0.00000 0.00000 0.00000 1.89998 A37 1.89182 0.00000 -0.00000 -0.00000 -0.00001 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00001 1.89417 A39 1.98108 0.00000 -0.00000 0.00001 0.00000 1.98109 A40 2.14703 0.00000 0.00001 0.00001 0.00003 2.14705 A41 2.15507 -0.00001 -0.00001 -0.00002 -0.00003 2.15504 A42 1.92694 0.00000 0.00000 0.00001 0.00001 1.92694 A43 2.11199 -0.00000 0.00001 0.00000 0.00001 2.11200 A44 2.24384 -0.00000 -0.00001 -0.00001 -0.00002 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 -0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08318 A47 2.20946 -0.00000 0.00000 0.00000 0.00001 2.20946 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00001 2.11744 A49 2.08920 -0.00000 -0.00000 -0.00000 -0.00001 2.08919 A50 2.07655 0.00000 0.00000 0.00001 0.00001 2.07656 A51 2.10785 -0.00000 -0.00000 -0.00000 -0.00000 2.10785 A52 2.09504 -0.00000 -0.00001 -0.00000 -0.00001 2.09503 A53 2.08005 0.00000 0.00001 0.00001 0.00001 2.08007 A54 2.09101 0.00000 -0.00000 -0.00000 -0.00001 2.09101 A55 2.10481 -0.00000 0.00001 0.00000 0.00001 2.10482 A56 2.08731 0.00000 -0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 -0.00000 -0.00000 -0.00000 2.09368 A58 2.09724 -0.00000 -0.00000 -0.00000 -0.00001 2.09723 A59 2.09226 0.00000 0.00001 0.00000 0.00001 2.09227 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 -0.00000 -0.00000 -0.00001 2.08764 A62 2.10340 0.00000 0.00001 0.00001 0.00001 2.10341 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00001 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00001 2.07896 A65 2.09771 0.00000 0.00001 0.00001 0.00001 2.09772 A66 2.09786 -0.00001 0.00000 -0.00002 -0.00001 2.09784 A67 2.13705 0.00001 -0.00000 0.00002 0.00001 2.13706 A68 2.04738 0.00000 -0.00000 0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 -0.00000 2.10391 A72 2.07437 -0.00000 -0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 -0.00000 2.06618 A76 2.09499 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12206 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05352 -0.00000 -0.00000 -0.00000 -0.00001 2.05351 A83 2.14433 -0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13985 -0.00001 0.00004 -0.00011 -0.00007 3.13978 A85 3.14485 -0.00001 0.00016 -0.00040 -0.00024 3.14461 D1 -0.00079 0.00000 -0.00001 0.00003 0.00002 -0.00077 D2 -3.14077 0.00000 0.00001 0.00006 0.00006 -3.14071 D3 0.00842 -0.00000 0.00002 -0.00005 -0.00003 0.00838 D4 -3.10465 -0.00000 0.00002 -0.00000 0.00002 -3.10463 D5 1.18919 0.00000 0.00005 0.00008 0.00013 1.18932 D6 -0.92887 0.00000 0.00006 0.00006 0.00012 -0.92875 D7 -3.03239 0.00000 0.00005 0.00006 0.00011 -3.03227 D8 0.01233 0.00000 -0.00001 0.00003 0.00002 0.01235 D9 3.04788 0.00000 0.00006 0.00013 0.00019 3.04807 D10 -0.01520 0.00000 0.00002 0.00005 0.00007 -0.01513 D11 3.12940 -0.00000 -0.00002 -0.00002 -0.00004 3.12936 D12 -3.03805 -0.00000 -0.00005 -0.00007 -0.00012 -3.03817 D13 0.10655 -0.00000 -0.00009 -0.00014 -0.00023 0.10632 D14 -1.58724 0.00000 -0.00008 -0.00002 -0.00009 -1.58733 D15 2.55584 -0.00000 -0.00009 -0.00003 -0.00012 2.55571 D16 0.50356 0.00000 -0.00009 -0.00003 -0.00012 0.50343 D17 1.42478 0.00000 0.00000 0.00011 0.00011 1.42489 D18 -0.71533 0.00000 -0.00001 0.00009 0.00008 -0.71524 D19 -2.76760 0.00000 -0.00002 0.00010 0.00008 -2.76752 D20 -0.00601 -0.00000 -0.00001 -0.00010 -0.00011 -0.00612 D21 3.12776 0.00000 0.00001 0.00002 0.00003 3.12779 D22 -0.00267 0.00001 0.00002 0.00013 0.00015 -0.00252 D23 -3.13629 0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01053 -0.00000 -0.00002 -0.00010 -0.00013 0.01041 D25 -3.13421 -0.00000 0.00001 -0.00002 -0.00001 -3.13422 D26 -0.00716 0.00000 0.00000 0.00000 0.00000 -0.00715 D27 3.13282 -0.00000 -0.00002 -0.00003 -0.00004 3.13278 D28 0.01403 -0.00000 0.00001 -0.00004 -0.00003 0.01400 D29 -3.14047 -0.00000 -0.00000 -0.00000 -0.00001 -3.14048 D30 0.88137 -0.00000 0.00001 -0.00001 0.00000 0.88137 D31 3.00782 -0.00000 0.00001 -0.00001 0.00000 3.00782 D32 -1.16141 0.00000 0.00001 0.00002 0.00004 -1.16137 D33 3.01120 0.00000 0.00002 0.00000 0.00002 3.01122 D34 -1.14553 -0.00000 0.00002 0.00001 0.00002 -1.14551 D35 0.96842 0.00000 0.00002 0.00004 0.00006 0.96848 D36 -1.17282 -0.00000 0.00003 0.00000 0.00003 -1.17279 D37 0.95363 -0.00000 0.00003 0.00000 0.00003 0.95366 D38 3.06758 0.00000 0.00003 0.00003 0.00007 3.06765 D39 -1.02054 0.00000 -0.00001 0.00003 0.00002 -1.02052 D40 1.09887 0.00000 -0.00001 0.00002 0.00002 1.09889 D41 -3.11901 0.00000 -0.00001 0.00002 0.00001 -3.11901 D42 3.14065 -0.00000 0.00001 0.00001 0.00002 3.14067 D43 -1.02313 -0.00000 0.00002 0.00001 0.00002 -1.02311 D44 1.04217 -0.00000 0.00001 0.00000 0.00001 1.04219 D45 1.04569 -0.00000 0.00000 -0.00001 -0.00000 1.04569 D46 -3.11809 -0.00000 0.00001 -0.00001 -0.00000 -3.11809 D47 -1.05279 -0.00000 0.00000 -0.00001 -0.00001 -1.05280 D48 -0.04907 -0.00000 0.00002 -0.00004 -0.00002 -0.04909 D49 3.13924 -0.00000 0.00003 -0.00003 0.00000 3.13924 D50 2.02712 0.00000 -0.00001 -0.00004 -0.00005 2.02706 D51 -1.06776 0.00000 0.00001 -0.00003 -0.00003 -1.06779 D52 -2.15167 0.00000 -0.00000 -0.00002 -0.00002 -2.15169 D53 1.03664 0.00000 0.00001 -0.00000 0.00001 1.03665 D54 0.99804 -0.00000 0.00001 0.00002 0.00003 0.99807 D55 3.09726 -0.00000 0.00000 0.00003 0.00003 3.09729 D56 -1.08695 -0.00000 0.00001 0.00003 0.00004 -1.08691 D57 -1.12111 0.00000 0.00001 0.00004 0.00005 -1.12106 D58 0.97811 0.00000 0.00000 0.00005 0.00006 0.97817 D59 3.07709 0.00000 0.00001 0.00005 0.00006 3.07715 D60 3.08369 -0.00000 0.00000 0.00004 0.00004 3.08373 D61 -1.10027 0.00000 -0.00000 0.00005 0.00004 -1.10023 D62 0.99870 0.00000 0.00000 0.00004 0.00005 0.99875 D63 2.33928 0.00000 -0.00007 -0.00006 -0.00013 2.33916 D64 -0.80054 0.00000 -0.00005 -0.00003 -0.00008 -0.80062 D65 -1.81209 -0.00000 -0.00006 -0.00008 -0.00014 -1.81223 D66 1.33127 -0.00000 -0.00004 -0.00005 -0.00009 1.33118 D67 0.27674 -0.00000 -0.00005 -0.00007 -0.00012 0.27662 D68 -2.86309 0.00000 -0.00003 -0.00004 -0.00007 -2.86315 D69 -0.01432 0.00000 -0.00002 0.00006 0.00004 -0.01427 D70 3.14129 0.00000 -0.00000 0.00002 0.00002 3.14131 D71 3.09601 0.00000 -0.00002 0.00001 -0.00001 3.09600 D72 -0.03157 -0.00000 -0.00000 -0.00003 -0.00003 -0.03161 D73 2.84885 -0.00000 -0.00003 -0.00006 -0.00008 2.84877 D74 -0.29222 -0.00000 -0.00002 -0.00005 -0.00007 -0.29229 D75 -0.30743 0.00000 -0.00004 -0.00001 -0.00006 -0.30749 D76 2.83469 0.00000 -0.00004 -0.00001 -0.00005 2.83464 D77 3.12861 0.00000 0.00000 0.00000 0.00000 3.12861 D78 -0.03687 0.00000 -0.00000 0.00000 0.00000 -0.03687 D79 -0.01351 -0.00000 -0.00000 -0.00000 -0.00001 -0.01351 D80 3.10420 -0.00000 -0.00000 -0.00000 -0.00001 3.10419 D81 -3.13199 -0.00000 -0.00000 -0.00000 -0.00000 -3.13199 D82 0.00314 -0.00000 -0.00000 -0.00001 -0.00001 0.00313 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 -0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 -0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13735 D87 -3.11092 -0.00000 0.00000 -0.00000 0.00000 -3.11092 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14120 0.00000 -0.00001 0.00001 0.00001 3.14121 D90 0.00306 0.00000 -0.00000 0.00001 0.00000 0.00306 D91 0.01072 0.00000 -0.00000 0.00001 0.00001 0.01073 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13865 -0.00000 0.00001 -0.00002 -0.00001 3.13865 D94 -0.00084 -0.00000 0.00001 -0.00001 -0.00000 -0.00084 D95 -0.00639 -0.00000 0.00000 -0.00001 -0.00001 -0.00640 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13534 0.00000 -0.00000 0.00001 0.00001 -3.13533 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D100 0.00414 0.00000 0.00000 -0.00000 0.00000 0.00414 D101 -3.09799 0.00000 0.00002 0.00002 0.00004 -3.09795 D102 0.02882 -0.00000 0.00001 0.00001 0.00002 0.02884 D103 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D104 3.12605 0.00000 -0.00000 -0.00000 -0.00000 3.12604 D105 -0.03495 -0.00000 -0.00001 -0.00002 -0.00004 -0.03499 D106 3.09510 -0.00000 -0.00003 -0.00002 -0.00005 3.09505 D107 -3.13111 -0.00000 -0.00000 -0.00001 -0.00001 -3.13112 D108 -0.00105 -0.00000 -0.00001 -0.00001 -0.00002 -0.00107 D109 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00001 -0.00000 0.00000 0.00224 D111 0.01479 0.00000 0.00001 0.00001 0.00002 0.01481 D112 -3.12440 0.00000 0.00001 0.00001 0.00002 -3.12438 D113 -3.14103 -0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D114 -0.00146 -0.00000 -0.00001 -0.00001 -0.00002 -0.00147 D115 -0.00185 -0.00000 -0.00001 -0.00000 -0.00001 -0.00186 D116 3.13773 -0.00000 -0.00001 -0.00001 -0.00002 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 0.00000 3.14154 D119 -3.13952 0.00000 -0.00000 0.00001 0.00001 -3.13950 D120 0.00199 0.00000 0.00000 0.00001 0.00001 0.00201 D121 3.13168 0.00000 -0.00000 0.00000 0.00000 3.13169 D122 0.00143 0.00000 0.00001 0.00001 0.00001 0.00144 D123 -0.00983 0.00000 -0.00000 0.00001 0.00000 -0.00982 D124 -3.14008 0.00000 0.00001 0.00001 0.00002 -3.14007 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000743 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-4.651920D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999378 7.959556 6.675839 2 9 0 -2.063150 10.765624 2.813110 3 9 0 2.427477 9.542355 0.018810 4 8 0 1.046599 8.398355 4.455726 5 7 0 1.090240 11.115060 5.117387 6 7 0 2.053077 10.812480 6.012020 7 7 0 2.797625 12.354003 4.528606 8 7 0 -0.522991 7.365950 6.469199 9 7 0 3.813852 4.338504 11.955706 10 6 0 3.050602 11.583576 5.617786 11 6 0 1.555342 12.024486 4.237611 12 6 0 -0.155365 10.396164 5.119175 13 6 0 -0.093971 9.161717 4.175720 14 6 0 -1.386809 8.299720 4.350255 15 6 0 -1.356135 7.073895 3.430457 16 6 0 -1.512305 7.858304 5.779893 17 6 0 -2.204250 7.293371 8.043516 18 6 0 -0.885931 7.046978 7.757188 19 6 0 3.019794 4.803292 11.245021 20 6 0 0.115671 6.481204 8.667420 21 6 0 -0.088079 6.462354 10.054397 22 6 0 0.858993 5.911196 10.902651 23 6 0 2.039986 5.372486 10.372588 24 6 0 2.258852 5.397114 8.988788 25 6 0 1.303191 5.947321 8.148159 26 6 0 0.035477 9.647362 2.741096 27 6 0 1.179848 9.351854 2.001148 28 6 0 1.316980 9.840838 0.709423 29 6 0 0.344189 10.630279 0.110965 30 6 0 -0.802618 10.932746 0.839199 31 6 0 -0.936533 10.440611 2.128166 32 1 0 3.996136 11.594870 6.141873 33 1 0 0.959500 12.408026 3.421306 34 1 0 0.910438 8.007865 5.338525 35 1 0 -2.250991 8.922356 4.101077 36 1 0 -2.742849 7.096744 8.959687 37 1 0 -0.985892 6.902570 10.477935 38 1 0 0.700148 5.901623 11.976229 39 1 0 3.176330 4.982524 8.583464 40 1 0 1.464666 5.963857 7.075601 41 1 0 1.962345 8.751336 2.448303 42 1 0 0.488644 10.997055 -0.899536 43 1 0 -1.595467 11.545126 0.422410 44 1 0 -0.964941 11.065867 4.823548 45 1 0 -0.323894 10.071337 6.147672 46 1 0 -0.463165 6.479741 3.635642 47 1 0 -2.239850 6.449323 3.586680 48 1 0 -1.330800 7.384036 2.382518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865308 0.000000 3 F 8.733387 5.428648 0.000000 4 O 4.635879 4.239420 4.785581 0.000000 5 N 5.395457 3.921181 5.500644 2.796459 0.000000 6 N 5.840132 5.213305 6.137749 3.043526 1.348695 7 N 7.584657 5.393793 5.327348 4.326494 2.190162 8 N 2.554909 5.224640 7.419537 2.753824 4.299504 9 N 9.349284 12.626721 13.095480 8.966035 10.005118 10 C 7.131287 5.889457 5.991945 3.938533 2.076758 11 C 6.573742 4.087471 4.971909 3.668135 1.348102 12 C 4.055697 3.015639 5.780465 2.424071 1.438174 13 C 4.017110 2.882167 4.876729 1.400723 2.470757 14 C 2.850339 2.983443 5.903756 2.437688 3.827583 15 C 3.743949 3.809180 5.661126 2.928908 5.016124 16 C 1.739068 4.190196 7.179693 2.931393 4.221210 17 C 1.716558 6.279618 9.534502 4.966009 5.832769 18 C 2.543378 6.297466 8.779982 4.057160 5.236706 19 C 8.189619 11.510119 12.199893 7.931741 9.006081 20 C 3.981890 7.574725 9.461160 4.720219 5.918204 21 C 4.704459 8.651895 10.794788 6.031643 6.885505 22 C 6.078548 9.876491 11.580305 6.912598 7.784790 23 C 6.764176 10.152210 11.168647 6.719521 7.841959 24 C 6.290058 9.254167 9.882913 5.570069 7.003450 25 C 4.972818 7.937950 8.959610 4.439310 5.994702 26 C 5.247975 2.379061 3.625401 2.349966 2.985535 27 C 6.423174 3.629747 2.350007 2.636639 3.581602 28 C 7.600546 4.087298 1.341358 4.023512 4.594039 29 C 7.836439 3.621489 2.352054 4.934755 5.084866 30 C 6.908834 2.348019 3.611057 4.787693 4.681777 31 C 5.576047 1.357957 4.070971 3.677112 3.673979 32 H 7.901762 6.962992 6.645706 4.664822 3.118336 33 H 6.786280 3.493394 4.684443 4.141868 2.136713 34 H 4.132482 4.777571 5.740682 0.974862 3.120239 35 H 2.848942 2.256497 6.239981 3.357745 4.123670 36 H 2.454835 7.190486 10.613792 6.028248 6.752977 37 H 4.430269 8.650620 11.314277 6.529579 7.126772 38 H 6.783488 10.735784 12.618180 7.931687 8.624141 39 H 7.116258 9.705327 9.731708 5.765577 7.346663 40 H 4.906150 7.326069 7.970631 3.600737 5.523558 41 H 6.566405 4.516087 2.597016 2.234487 3.670390 42 H 8.875754 4.510981 2.592023 5.978577 6.048074 43 H 7.343885 2.557693 4.511991 5.757630 5.425936 44 H 4.149589 2.310426 6.075779 3.361132 2.076663 45 H 3.449173 3.824441 6.738903 2.745869 2.037307 46 H 4.226704 4.648151 5.551297 2.575462 5.108309 47 H 3.521447 4.388632 6.639313 3.918509 5.933099 48 H 4.641981 3.486673 4.936608 3.313466 5.221253 6 7 8 9 10 6 N 0.000000 7 N 2.265207 0.000000 8 N 4.327090 6.298656 0.000000 9 N 8.963264 10.974642 7.620721 0.000000 10 C 1.321009 1.357891 5.593195 9.656233 0.000000 11 C 2.205725 1.317774 5.567890 11.124035 2.082087 12 C 2.418203 3.591943 3.337651 9.959322 3.454965 13 C 3.272130 4.321637 2.944297 9.953022 4.222949 14 C 4.572553 5.829108 2.471443 10.029007 5.664005 15 C 5.680160 6.807290 3.164393 10.338810 6.673901 16 C 4.636053 6.352364 1.302420 8.882432 5.892711 17 C 5.885230 7.936204 2.304424 7.762347 7.204407 18 C 5.085508 7.221969 1.375639 6.859399 6.376053 19 C 8.026779 10.108058 6.475107 1.162596 8.811298 20 C 5.437338 7.668926 2.454147 5.392637 6.629350 21 C 6.312603 8.577481 3.722805 4.832264 7.467378 22 C 7.026144 9.268037 4.866383 3.509057 8.056602 23 C 6.971963 9.136067 5.077321 2.592679 7.887149 24 C 6.183016 8.281413 4.238313 3.513016 7.089628 25 C 5.366115 7.508667 2.857683 4.836230 6.420561 26 C 4.015863 4.260347 4.406300 11.285793 4.595133 27 C 4.356955 4.244779 5.177544 11.452724 4.643315 28 C 5.440907 4.805670 6.533421 12.766712 5.489500 29 C 6.146214 5.339112 7.199652 13.853623 6.209551 30 C 5.909952 5.347284 6.670617 13.724888 6.172988 31 C 4.915320 4.833954 5.335647 12.505295 5.420429 32 H 2.098683 2.148335 6.197855 9.299931 1.081124 33 H 3.233183 2.146563 6.075357 12.087203 3.142761 34 H 3.102432 4.806907 1.935252 8.104388 4.176601 35 H 5.074374 6.119436 3.319095 10.931113 6.122857 36 H 6.745098 8.830068 3.347054 7.718442 8.053821 37 H 6.668368 8.912219 4.061892 5.638775 7.862960 38 H 7.843387 10.074706 5.828181 3.484095 8.845282 39 H 6.470117 8.421638 4.882193 3.491878 7.237744 40 H 4.998658 7.006991 2.506864 5.654721 6.018443 41 H 4.117842 4.243178 4.925830 10.643866 4.387654 42 H 7.088802 6.052885 8.276870 14.854311 7.027312 43 H 6.715086 6.067486 7.428282 14.636018 6.969890 44 H 3.253476 3.987880 4.073436 10.906969 4.125945 45 H 2.493529 4.192353 2.731692 9.149840 3.735621 46 H 5.545383 6.777691 2.969510 9.596938 6.505735 47 H 6.583968 7.818479 3.478035 10.542460 7.646883 48 H 6.031429 6.808095 4.165795 11.286657 6.877483 11 12 13 14 15 11 C 0.000000 12 C 2.520933 0.000000 13 C 3.304468 1.554907 0.000000 14 C 4.747927 2.550052 1.563627 0.000000 15 C 5.799702 3.915494 2.550975 1.532847 0.000000 16 C 5.398718 2.952723 2.506776 1.501487 2.481842 17 C 7.141630 4.730436 4.785795 3.914221 4.695507 18 C 6.566796 4.325493 4.233938 3.664346 4.352289 19 C 10.168286 8.881883 8.869409 8.898368 9.239686 20 C 7.240430 5.290597 5.234928 4.919589 5.472045 21 C 8.214203 6.311562 6.468805 6.131872 6.771893 22 C 9.070830 7.388671 7.531642 7.326839 7.879870 23 C 9.062114 7.593106 7.570550 7.521975 7.913382 24 C 8.184782 6.767042 6.547797 6.575101 6.839209 25 C 7.231037 5.576230 5.297611 5.214782 5.531537 26 C 3.193785 2.500476 1.520116 2.535435 3.005751 27 C 3.505100 3.549009 2.527356 3.634971 3.696380 28 C 4.156110 4.682104 3.803578 4.789695 4.712276 29 C 4.521052 5.038504 4.344063 5.138038 5.153445 30 C 4.277976 4.361771 3.843318 4.427372 4.680997 31 C 3.628754 3.091655 2.556943 3.118308 3.634117 32 H 3.125421 4.440469 5.149269 6.560792 7.512509 33 H 1.080964 2.858893 3.495349 4.821440 5.815084 34 H 4.214398 2.624504 1.921543 2.517777 3.106506 35 H 4.912231 2.756861 2.171543 1.093881 2.160396 36 H 8.065673 5.686016 5.845255 4.953066 5.700517 37 H 8.463659 6.450681 6.754050 6.297716 7.059277 38 H 9.904897 8.243300 8.491571 8.262066 8.867510 39 H 8.432275 7.239405 6.898459 7.053090 7.174298 40 H 6.692804 5.108566 4.589659 4.584177 4.740905 41 H 3.752437 3.784668 2.716766 3.877913 3.845874 42 H 5.346376 6.082819 5.428271 6.192999 6.127253 43 H 4.971231 5.045156 4.692809 5.099427 5.394213 44 H 2.759365 1.091472 2.191816 2.837877 4.246126 45 H 3.315817 1.091660 2.183774 2.738452 4.175337 46 H 5.931352 4.199283 2.760613 2.162433 1.092023 47 H 6.775664 4.719234 3.508396 2.175936 1.093365 48 H 5.771045 4.236019 2.811666 2.171084 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227170 1.371370 0.000000 19 C 7.729207 6.613680 5.696824 0.000000 20 C 3.589502 2.535923 1.466912 4.230053 0.000000 21 C 4.716830 3.035196 2.501105 3.718729 1.401990 22 C 5.971343 4.412315 3.772095 2.452291 2.423571 23 C 6.315925 5.208446 4.266759 1.430086 2.799972 24 C 5.529565 4.940507 3.758797 2.454026 2.423170 25 C 4.145788 3.758316 2.480798 3.721032 1.401736 26 C 3.851058 6.218786 5.724698 10.231711 6.719546 27 C 4.874145 7.224934 6.535434 10.465372 7.335686 28 C 6.135549 8.525114 7.894901 11.801495 8.721239 29 C 6.577778 8.975235 8.533344 12.848340 9.512095 30 C 5.862279 8.192180 7.935030 12.667367 9.052101 31 C 4.509427 6.819354 6.573066 11.425801 7.716598 32 H 6.666024 7.782282 6.864921 8.551075 6.898258 33 H 5.689703 7.585106 7.137669 11.103481 7.959961 34 H 2.467156 4.186736 3.162306 7.043108 3.747518 35 H 2.120445 4.265982 4.329847 9.786920 5.693137 36 H 3.493609 1.080797 2.212831 6.609896 2.938613 37 H 4.823084 2.750185 2.726410 4.587037 2.160777 38 H 6.864264 5.083180 4.650569 2.668662 3.409654 39 H 6.173606 5.880663 4.631055 2.672174 3.408918 40 H 3.759008 4.020623 2.676382 4.598847 2.149726 41 H 4.895936 7.126892 6.261132 9.699871 6.873218 42 H 7.646589 10.047244 9.614126 13.865774 10.585776 43 H 6.504013 8.748101 8.633408 13.560304 9.826061 44 H 3.391558 5.112319 4.976340 9.814952 6.079656 45 H 2.538720 3.853188 3.471768 8.057017 4.408107 46 H 2.756617 4.808609 4.181821 8.534877 5.064962 47 H 2.706424 4.536196 4.425317 9.435225 5.600305 48 H 3.435118 5.728703 5.403573 10.204502 6.512095 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411995 1.402113 0.000000 24 C 2.788968 2.426264 1.401217 0.000000 25 C 2.415498 2.790312 2.412755 1.386605 0.000000 26 C 7.977714 9.013773 8.973978 7.876653 6.673360 27 C 8.649374 9.548709 9.308932 8.101317 7.027931 28 C 10.035781 10.934064 10.670786 9.443606 8.396098 29 C 10.790287 11.789625 11.654227 10.481779 9.351271 30 C 10.267174 11.368817 11.396596 10.316571 9.094493 31 C 8.909071 10.036489 10.125021 9.094805 7.838771 32 H 7.637498 8.050517 7.774544 7.038129 6.570536 33 H 8.969188 9.909058 9.949200 9.046439 8.012613 34 H 5.062123 5.946274 5.793349 4.686007 3.506300 35 H 6.794985 8.062289 8.387247 7.527001 6.153204 36 H 2.940858 4.260739 5.276823 5.282670 4.283712 37 H 1.085930 2.137009 3.392373 3.874574 3.402977 38 H 2.151547 1.085307 2.155648 3.407182 3.875547 39 H 3.874262 3.407509 2.155067 1.085329 2.151505 40 H 3.395989 3.875039 3.398652 2.147607 1.084771 41 H 8.203435 8.986645 8.614926 7.356404 6.386341 42 H 11.869489 12.856700 12.692644 11.500953 10.393464 43 H 10.994633 12.149115 12.260670 11.226605 9.971200 44 H 7.023034 8.176360 8.499178 7.738012 6.511296 45 H 5.323802 6.427739 6.746632 6.049040 4.863832 46 H 6.429728 7.408155 7.271741 6.102264 4.875069 47 H 6.816279 7.963407 8.094759 7.108322 5.797606 48 H 7.826340 8.919480 8.902233 7.776649 6.499591 26 27 28 29 30 26 C 0.000000 27 C 1.394429 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443733 2.789178 2.387844 1.391753 0.000000 31 C 1.396328 2.383399 2.729630 2.396940 1.386206 32 H 5.571793 5.487094 6.306030 7.116108 7.182255 33 H 2.989610 3.377216 3.751341 3.807538 3.456702 34 H 3.193766 3.607904 4.995363 5.875804 5.633243 35 H 2.757375 4.045346 5.007728 5.056970 4.096254 36 H 7.272938 8.300261 9.595787 10.015765 9.188131 37 H 8.272591 9.085447 10.457556 11.096801 10.448978 38 H 9.987994 10.565815 11.951519 12.777768 12.312755 39 H 8.109188 8.148857 9.437209 10.568888 10.545654 40 H 5.865042 6.108168 7.455268 8.457962 8.289943 41 H 2.145090 1.082991 2.151096 3.407638 3.872051 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873658 3.386638 2.167074 1.085049 44 H 2.711014 3.937499 4.861469 4.910396 3.989875 45 H 3.451617 4.469066 5.685081 6.099227 5.399175 46 H 3.329066 3.690542 4.798818 5.504738 5.269211 47 H 4.014919 4.757407 5.694912 6.019820 5.451180 48 H 2.667946 3.212647 3.980686 4.301585 3.905657 31 32 33 34 35 31 C 0.000000 32 H 6.463232 0.000000 33 H 3.022891 4.157386 0.000000 34 H 4.431248 4.799323 4.799953 0.000000 35 H 2.815186 7.094629 4.787403 3.515993 0.000000 36 H 7.817539 8.578294 8.520022 5.223932 5.213529 37 H 9.068562 8.101834 9.159181 5.588496 6.807667 38 H 10.966562 8.792969 10.751150 6.967036 8.935998 39 H 9.400916 7.096236 9.311299 4.981625 8.066591 40 H 7.091135 6.244076 7.425387 2.739082 5.604161 41 H 3.370405 5.085710 3.914564 3.164276 4.529140 42 H 3.392305 7.889316 4.569706 6.930120 6.067627 43 H 2.136293 7.998796 4.033092 6.554384 4.565218 44 H 2.767098 5.160437 2.733339 3.624035 2.602024 45 H 4.082660 4.580812 3.813173 2.536969 3.036842 46 H 4.264394 7.234024 6.100367 2.668662 3.062568 47 H 4.444804 8.478984 6.765303 3.927127 2.525989 48 H 3.092377 7.761450 5.618277 3.761687 2.483270 36 37 38 39 40 36 H 0.000000 37 H 2.330167 0.000000 38 H 4.730968 2.467693 0.000000 39 H 6.296678 4.959808 4.299660 0.000000 40 H 4.747251 4.296777 4.960293 2.483236 0.000000 41 H 8.202113 8.751288 10.024738 7.301911 5.424907 42 H 11.084189 12.181375 13.848952 11.546667 9.480955 43 H 9.694828 11.092271 13.061764 11.508283 9.207601 44 H 6.001879 7.021793 8.977905 8.264028 6.083193 45 H 4.754679 5.406524 7.239285 6.639327 4.575083 46 H 5.824354 6.875245 8.441143 6.322066 3.976932 47 H 5.435198 7.019063 8.906632 7.513611 5.111916 48 H 6.733170 8.117053 9.917741 8.033256 5.644162 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956564 2.528130 0.000000 44 H 4.423556 5.905195 4.471830 0.000000 45 H 4.544735 7.154041 6.047112 1.775764 0.000000 46 H 3.528884 6.471469 6.104514 4.763975 4.385117 47 H 4.924795 6.946414 6.032830 4.946485 4.832034 48 H 3.566320 5.209238 4.607249 4.432648 4.734114 46 47 48 46 H 0.000000 47 H 1.777619 0.000000 48 H 1.772247 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343065 0.0740526 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2701291457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2157670857 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000059 0.000032 -0.000029 Rot= 1.000000 -0.000001 0.000001 -0.000001 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(RAPF) = -1794.24254086 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004172 -0.000001000 -0.000000422 2 9 0.000002541 -0.000002128 0.000000799 3 9 -0.000000662 0.000001752 0.000001924 4 8 -0.000002886 0.000000983 -0.000005806 5 7 -0.000004815 -0.000003948 0.000005263 6 7 -0.000005021 0.000005865 0.000002148 7 7 -0.000005939 0.000006979 0.000008931 8 7 0.000006027 -0.000001991 0.000001238 9 7 -0.000003381 -0.000002457 0.000001248 10 6 0.000005284 -0.000005579 -0.000006880 11 6 0.000002172 -0.000001398 -0.000006533 12 6 0.000005522 0.000000350 -0.000002136 13 6 0.000003281 -0.000001527 0.000001983 14 6 0.000002041 0.000001834 -0.000001219 15 6 0.000004071 -0.000001000 0.000000996 16 6 -0.000007598 0.000000920 -0.000001289 17 6 0.000000353 -0.000001438 -0.000001629 18 6 -0.000001793 -0.000001115 -0.000000139 19 6 0.000005070 0.000006743 -0.000002138 20 6 -0.000000118 -0.000000084 -0.000000046 21 6 -0.000000845 0.000000191 -0.000000444 22 6 -0.000000547 -0.000000663 -0.000001814 23 6 -0.000000958 -0.000003556 0.000003279 24 6 -0.000000551 -0.000000102 0.000000935 25 6 -0.000000727 0.000000686 0.000000491 26 6 -0.000002337 0.000002449 0.000003567 27 6 0.000003649 -0.000000024 -0.000001428 28 6 0.000001673 0.000000610 -0.000000510 29 6 0.000002222 -0.000000915 -0.000000452 30 6 -0.000000869 0.000000122 0.000000626 31 6 -0.000000890 0.000001245 -0.000001176 32 1 -0.000001407 0.000001033 0.000001706 33 1 -0.000000375 0.000000988 0.000000768 34 1 -0.000000195 -0.000001933 0.000004393 35 1 -0.000002300 -0.000002535 -0.000001765 36 1 -0.000001273 -0.000001024 -0.000001131 37 1 -0.000000590 -0.000000858 0.000000110 38 1 -0.000001550 -0.000000242 -0.000000046 39 1 0.000000373 0.000000634 0.000000054 40 1 0.000000843 0.000000192 -0.000000004 41 1 0.000000218 0.000000903 0.000000505 42 1 0.000000799 0.000000753 0.000000485 43 1 0.000000426 -0.000000472 0.000000076 44 1 -0.000002152 0.000000082 -0.000002454 45 1 -0.000002296 0.000000112 0.000000505 46 1 0.000000270 -0.000000251 -0.000001118 47 1 0.000000317 -0.000000285 -0.000001265 48 1 0.000000750 0.000001100 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008931 RMS 0.000002610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007156 RMS 0.000001396 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.52D-09 DEPred=-4.65D-09 R= 5.43D-01 Trust test= 5.43D-01 RLast= 7.00D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00255 0.00292 0.00310 0.00597 0.00761 Eigenvalues --- 0.00975 0.01129 0.01193 0.01417 0.01539 Eigenvalues --- 0.01793 0.01869 0.01982 0.02061 0.02067 Eigenvalues --- 0.02100 0.02130 0.02139 0.02174 0.02174 Eigenvalues --- 0.02186 0.02204 0.02209 0.02210 0.02228 Eigenvalues --- 0.02240 0.02247 0.02255 0.02264 0.02318 Eigenvalues --- 0.02378 0.02484 0.02547 0.03281 0.03816 Eigenvalues --- 0.04613 0.04757 0.05327 0.05539 0.05569 Eigenvalues --- 0.05608 0.05691 0.05879 0.06223 0.06809 Eigenvalues --- 0.07963 0.08079 0.08238 0.09572 0.12819 Eigenvalues --- 0.15429 0.15944 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16012 0.16035 0.16177 0.16917 0.17222 Eigenvalues --- 0.18652 0.19827 0.20903 0.22039 0.22429 Eigenvalues --- 0.22829 0.22996 0.23332 0.23530 0.23719 Eigenvalues --- 0.23922 0.24151 0.24714 0.24862 0.24960 Eigenvalues --- 0.25003 0.25072 0.25266 0.25734 0.25900 Eigenvalues --- 0.26947 0.27983 0.29232 0.29645 0.30789 Eigenvalues --- 0.31619 0.32468 0.33437 0.34433 0.34526 Eigenvalues --- 0.34578 0.34632 0.34777 0.35003 0.35341 Eigenvalues --- 0.35414 0.35430 0.35455 0.35497 0.35502 Eigenvalues --- 0.35733 0.35831 0.35844 0.35958 0.36251 Eigenvalues --- 0.39891 0.40928 0.41263 0.41744 0.42353 Eigenvalues --- 0.43153 0.43591 0.45359 0.45402 0.46105 Eigenvalues --- 0.46611 0.46868 0.47051 0.47144 0.47657 Eigenvalues --- 0.47940 0.48121 0.48295 0.50495 0.51610 Eigenvalues --- 0.53613 0.53711 0.54839 0.57329 0.58416 Eigenvalues --- 0.61675 0.64864 1.26202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.45724205D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93901 0.06099 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004096 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 3.28636 -0.00000 -0.00000 -0.00000 -0.00000 3.28636 R2 3.24382 -0.00000 0.00000 -0.00001 -0.00001 3.24382 R3 2.56617 -0.00000 -0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53480 R5 2.64698 -0.00000 -0.00000 -0.00000 -0.00000 2.64698 R6 1.84222 0.00000 -0.00000 0.00001 0.00001 1.84223 R7 2.54867 -0.00000 0.00000 -0.00001 -0.00001 2.54866 R8 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71776 -0.00000 -0.00000 -0.00001 -0.00001 2.71775 R10 2.49634 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 0.00000 0.00000 2.49023 R13 2.46122 0.00001 0.00000 0.00001 0.00001 2.46122 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 0.00001 0.00000 2.93835 R19 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95483 -0.00000 0.00000 -0.00001 -0.00001 2.95481 R22 2.87260 -0.00000 0.00000 -0.00001 -0.00001 2.87259 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 -0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 -0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 -0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 -0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 -0.00000 -0.00000 2.61865 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 -0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 R42 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 -0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05045 -0.00000 -0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 -0.00000 -0.00000 1.86042 A3 1.91552 -0.00000 -0.00000 0.00000 -0.00000 1.91552 A4 2.10057 0.00000 -0.00000 0.00001 0.00001 2.10059 A5 2.26118 0.00000 0.00000 -0.00001 -0.00001 2.26117 A6 1.78254 0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78327 0.00000 -0.00000 0.00000 0.00000 1.78327 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01516 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 -0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 -0.00000 0.00000 0.00000 2.14819 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 -0.00000 0.00000 0.00000 2.14362 A14 2.21139 -0.00000 -0.00000 0.00000 0.00000 2.21139 A15 1.94110 0.00000 -0.00000 0.00001 0.00001 1.94111 A16 1.91279 -0.00000 -0.00000 -0.00001 -0.00001 1.91278 A17 1.85836 -0.00000 0.00000 0.00001 0.00001 1.85837 A18 1.93057 -0.00000 -0.00000 -0.00002 -0.00002 1.93056 A19 1.91933 -0.00000 0.00000 0.00000 0.00000 1.91933 A20 1.89995 0.00000 -0.00000 -0.00000 -0.00000 1.89995 A21 1.92146 0.00000 0.00000 0.00003 0.00003 1.92148 A22 1.92891 -0.00000 0.00000 -0.00001 -0.00001 1.92890 A23 1.86861 0.00000 0.00000 -0.00001 -0.00000 1.86860 A24 1.91483 0.00000 -0.00000 0.00000 0.00000 1.91483 A25 1.89902 -0.00000 0.00000 -0.00002 -0.00002 1.89900 A26 1.93037 0.00000 -0.00000 0.00001 0.00001 1.93038 A27 1.93621 -0.00000 0.00000 -0.00001 -0.00001 1.93620 A28 1.91501 -0.00000 0.00000 -0.00001 -0.00001 1.91500 A29 1.89018 0.00000 -0.00000 0.00002 0.00002 1.89020 A30 1.91550 0.00000 -0.00000 0.00001 0.00001 1.91551 A31 1.91167 -0.00000 -0.00000 -0.00001 -0.00001 1.91166 A32 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91636 0.00000 0.00000 0.00001 0.00001 1.91637 A34 1.93361 -0.00000 -0.00000 0.00000 -0.00000 1.93361 A35 1.92710 -0.00000 0.00000 -0.00002 -0.00002 1.92709 A36 1.89998 -0.00000 -0.00000 0.00001 0.00001 1.89999 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 -0.00000 -0.00000 -0.00000 1.89417 A39 1.98109 -0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 0.00000 -0.00000 2.14705 A41 2.15504 0.00000 0.00000 -0.00000 0.00000 2.15504 A42 1.92694 0.00000 -0.00000 0.00000 0.00000 1.92694 A43 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20946 -0.00000 -0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 0.00000 -0.00000 0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07656 -0.00000 -0.00000 0.00000 -0.00000 2.07656 A51 2.10785 -0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A53 2.08007 -0.00000 -0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10482 -0.00000 -0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09368 0.00000 0.00000 0.00000 0.00000 2.09368 A58 2.09723 -0.00000 0.00000 -0.00000 0.00000 2.09723 A59 2.09227 -0.00000 -0.00000 -0.00000 -0.00000 2.09227 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08764 0.00000 0.00000 -0.00000 -0.00000 2.08764 A62 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 -0.00000 -0.00000 -0.00000 2.09772 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 -0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 -0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 -0.00000 -0.00001 -0.00001 2.08528 A82 2.05351 0.00000 0.00000 0.00001 0.00001 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14433 A84 3.13978 -0.00000 0.00000 -0.00005 -0.00004 3.13973 A85 3.14461 0.00001 0.00001 0.00011 0.00013 3.14474 D1 -0.00077 -0.00000 -0.00000 -0.00001 -0.00001 -0.00078 D2 -3.14071 -0.00000 -0.00000 0.00002 0.00001 -3.14070 D3 0.00838 0.00000 0.00000 -0.00000 -0.00000 0.00838 D4 -3.10463 0.00000 -0.00000 0.00000 -0.00000 -3.10463 D5 1.18932 0.00000 -0.00001 0.00000 -0.00000 1.18932 D6 -0.92875 0.00000 -0.00001 -0.00001 -0.00002 -0.92877 D7 -3.03227 -0.00000 -0.00001 -0.00001 -0.00002 -3.03229 D8 0.01235 -0.00000 -0.00000 -0.00003 -0.00003 0.01232 D9 3.04807 -0.00000 -0.00001 0.00001 -0.00000 3.04807 D10 -0.01513 -0.00000 -0.00000 -0.00003 -0.00003 -0.01516 D11 3.12936 0.00000 0.00000 0.00002 0.00002 3.12938 D12 -3.03817 -0.00000 0.00001 -0.00007 -0.00006 -3.03823 D13 0.10632 0.00000 0.00001 -0.00002 -0.00001 0.10631 D14 -1.58733 -0.00000 0.00001 0.00006 0.00006 -1.58727 D15 2.55571 0.00000 0.00001 0.00007 0.00008 2.55579 D16 0.50343 0.00000 0.00001 0.00007 0.00008 0.50351 D17 1.42489 -0.00000 -0.00001 0.00010 0.00010 1.42499 D18 -0.71524 0.00000 -0.00001 0.00012 0.00012 -0.71513 D19 -2.76752 0.00000 -0.00000 0.00012 0.00012 -2.76741 D20 -0.00612 0.00000 0.00001 0.00008 0.00008 -0.00604 D21 3.12779 -0.00000 -0.00000 -0.00001 -0.00001 3.12778 D22 -0.00252 -0.00001 -0.00001 -0.00009 -0.00010 -0.00261 D23 -3.13629 -0.00000 -0.00000 -0.00001 -0.00001 -3.13630 D24 0.01041 0.00000 0.00001 0.00007 0.00007 0.01048 D25 -3.13422 0.00000 0.00000 0.00002 0.00002 -3.13421 D26 -0.00715 0.00000 -0.00000 0.00002 0.00002 -0.00714 D27 3.13278 0.00000 0.00000 -0.00001 -0.00000 3.13277 D28 0.01400 -0.00000 0.00000 -0.00002 -0.00002 0.01399 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 0.88137 0.00000 -0.00000 -0.00001 -0.00001 0.88136 D31 3.00782 0.00000 -0.00000 -0.00000 -0.00000 3.00782 D32 -1.16137 0.00000 -0.00000 -0.00000 -0.00001 -1.16138 D33 3.01122 0.00000 -0.00000 -0.00002 -0.00002 3.01120 D34 -1.14551 0.00000 -0.00000 -0.00001 -0.00001 -1.14552 D35 0.96848 -0.00000 -0.00000 -0.00002 -0.00002 0.96846 D36 -1.17279 -0.00000 -0.00000 -0.00003 -0.00003 -1.17283 D37 0.95366 -0.00000 -0.00000 -0.00002 -0.00003 0.95364 D38 3.06765 -0.00000 -0.00000 -0.00003 -0.00003 3.06762 D39 -1.02052 0.00000 -0.00000 0.00001 0.00001 -1.02051 D40 1.09889 0.00000 -0.00000 0.00001 0.00001 1.09890 D41 -3.11901 0.00000 -0.00000 0.00002 0.00002 -3.11899 D42 3.14067 -0.00000 -0.00000 -0.00002 -0.00002 3.14065 D43 -1.02311 -0.00000 -0.00000 -0.00002 -0.00002 -1.02312 D44 1.04219 -0.00000 -0.00000 -0.00001 -0.00001 1.04217 D45 1.04569 0.00000 0.00000 0.00000 0.00000 1.04569 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11808 D47 -1.05280 0.00000 0.00000 0.00001 0.00001 -1.05279 D48 -0.04909 -0.00000 0.00000 -0.00003 -0.00003 -0.04913 D49 3.13924 -0.00000 -0.00000 -0.00003 -0.00003 3.13921 D50 2.02706 0.00000 0.00000 -0.00002 -0.00001 2.02705 D51 -1.06779 0.00000 0.00000 -0.00001 -0.00001 -1.06780 D52 -2.15169 0.00000 0.00000 -0.00002 -0.00002 -2.15171 D53 1.03665 0.00000 -0.00000 -0.00002 -0.00002 1.03663 D54 0.99807 -0.00000 -0.00000 0.00003 0.00002 0.99809 D55 3.09729 0.00000 -0.00000 0.00004 0.00004 3.09733 D56 -1.08691 -0.00000 -0.00000 0.00003 0.00002 -1.08689 D57 -1.12106 -0.00000 -0.00000 0.00003 0.00003 -1.12103 D58 0.97817 0.00000 -0.00000 0.00005 0.00005 0.97821 D59 3.07715 -0.00000 -0.00000 0.00004 0.00003 3.07718 D60 3.08373 0.00000 -0.00000 0.00004 0.00003 3.08376 D61 -1.10023 0.00000 -0.00000 0.00005 0.00005 -1.10018 D62 0.99875 -0.00000 -0.00000 0.00004 0.00003 0.99879 D63 2.33916 0.00000 0.00001 -0.00003 -0.00002 2.33913 D64 -0.80062 0.00000 0.00000 -0.00001 -0.00000 -0.80062 D65 -1.81223 -0.00000 0.00001 -0.00004 -0.00003 -1.81226 D66 1.33118 -0.00000 0.00001 -0.00002 -0.00001 1.33117 D67 0.27662 -0.00000 0.00001 -0.00005 -0.00004 0.27658 D68 -2.86315 -0.00000 0.00000 -0.00002 -0.00002 -2.86318 D69 -0.01427 -0.00000 -0.00000 0.00001 0.00001 -0.01426 D70 3.14131 -0.00000 -0.00000 -0.00000 -0.00001 3.14130 D71 3.09600 0.00000 0.00000 0.00001 0.00001 3.09600 D72 -0.03161 -0.00000 0.00000 -0.00001 -0.00001 -0.03162 D73 2.84877 -0.00000 0.00001 -0.00000 0.00000 2.84877 D74 -0.29229 -0.00000 0.00000 -0.00001 -0.00000 -0.29229 D75 -0.30749 0.00000 0.00000 0.00002 0.00002 -0.30747 D76 2.83464 -0.00000 0.00000 0.00001 0.00002 2.83466 D77 3.12861 -0.00000 -0.00000 -0.00000 -0.00000 3.12861 D78 -0.03687 -0.00000 -0.00000 -0.00000 -0.00000 -0.03687 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13199 0.00000 0.00000 0.00000 0.00000 -3.13199 D82 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D83 0.01012 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 0.00000 -0.00000 -0.00000 -3.13794 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13735 0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D88 0.01945 -0.00000 -0.00000 -0.00000 -0.00000 0.01945 D89 3.14121 -0.00000 -0.00000 -0.00001 -0.00001 3.14120 D90 0.00306 -0.00000 -0.00000 -0.00000 -0.00000 0.00306 D91 0.01073 -0.00000 -0.00000 -0.00001 -0.00001 0.01072 D92 -3.12742 -0.00000 -0.00000 -0.00000 -0.00000 -3.12742 D93 3.13865 0.00000 0.00000 0.00001 0.00001 3.13865 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00639 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13533 -0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00414 0.00000 -0.00000 0.00000 0.00000 0.00414 D101 -3.09795 -0.00000 -0.00000 0.00000 0.00000 -3.09795 D102 0.02884 -0.00000 -0.00000 0.00000 -0.00000 0.02884 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12604 -0.00000 0.00000 -0.00000 -0.00000 3.12604 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 -0.00000 0.00000 3.09506 D107 -3.13112 0.00000 0.00000 0.00000 0.00001 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 -0.00000 -0.00000 -0.00000 0.00224 D111 0.01481 -0.00000 -0.00000 -0.00000 -0.00000 0.01480 D112 -3.12438 -0.00000 -0.00000 -0.00000 -0.00000 -3.12438 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00001 -0.00001 -0.00148 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00001 -0.00001 3.13770 D117 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 0.00000 -0.00000 0.00001 0.00001 -3.13950 D120 0.00201 0.00000 -0.00000 0.00001 0.00001 0.00201 D121 3.13169 -0.00000 -0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 -0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.131038D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999352 7.959598 6.675857 2 9 0 -2.063149 10.765577 2.813117 3 9 0 2.427498 9.542386 0.018825 4 8 0 1.046589 8.398312 4.455706 5 7 0 1.090235 11.115058 5.117370 6 7 0 2.053093 10.812456 6.011968 7 7 0 2.797563 12.354111 4.528656 8 7 0 -0.522977 7.365942 6.469196 9 7 0 3.813773 4.338393 11.955741 10 6 0 3.050605 11.583575 5.617742 11 6 0 1.555296 12.024549 4.237638 12 6 0 -0.155364 10.396159 5.119148 13 6 0 -0.093969 9.161695 4.175713 14 6 0 -1.386806 8.299710 4.350252 15 6 0 -1.356131 7.073888 3.430452 16 6 0 -1.512295 7.858301 5.779893 17 6 0 -2.204223 7.293417 8.043530 18 6 0 -0.885915 7.046986 7.757191 19 6 0 3.019797 4.803279 11.245028 20 6 0 0.115683 6.481206 8.667424 21 6 0 -0.088061 6.462371 10.054402 22 6 0 0.859005 5.911205 10.902657 23 6 0 2.039990 5.372474 10.372595 24 6 0 2.258849 5.397087 8.988794 25 6 0 1.303193 5.947302 8.148164 26 6 0 0.035484 9.647345 2.741096 27 6 0 1.179864 9.351854 2.001153 28 6 0 1.316994 9.840847 0.709432 29 6 0 0.344193 10.630274 0.110972 30 6 0 -0.802622 10.932725 0.839202 31 6 0 -0.936532 10.440584 2.128166 32 1 0 3.996146 11.594864 6.141817 33 1 0 0.959426 12.408136 3.421376 34 1 0 0.910432 8.007829 5.338513 35 1 0 -2.250997 8.922335 4.101071 36 1 0 -2.742820 7.096817 8.959710 37 1 0 -0.985866 6.902603 10.477943 38 1 0 0.700161 5.901644 11.976234 39 1 0 3.176319 4.982480 8.583468 40 1 0 1.464664 5.963825 7.075605 41 1 0 1.962367 8.751345 2.448310 42 1 0 0.488650 10.997061 -0.899524 43 1 0 -1.595477 11.545096 0.422415 44 1 0 -0.964931 11.065859 4.823481 45 1 0 -0.323928 10.071356 6.147647 46 1 0 -0.463179 6.479712 3.635646 47 1 0 -2.239866 6.449337 3.586644 48 1 0 -1.330769 7.384049 2.382519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865259 0.000000 3 F 8.733384 5.428644 0.000000 4 O 4.635858 4.239400 4.785575 0.000000 5 N 5.395417 3.921166 5.500612 2.796499 0.000000 6 N 5.840099 5.213281 6.137672 3.043533 1.348692 7 N 7.584618 5.393796 5.327412 4.326613 2.190161 8 N 2.554911 5.224611 7.419535 2.753810 4.299507 9 N 9.349277 12.626737 13.095543 8.966090 10.005207 10 C 7.131255 5.889442 5.991877 3.938567 2.076761 11 C 6.573702 4.087471 4.971946 3.668233 1.348105 12 C 4.055668 3.015608 5.780433 2.424096 1.438170 13 C 4.017089 2.882148 4.876724 1.400721 2.470765 14 C 2.850336 2.983408 5.903763 2.437674 3.827581 15 C 3.743970 3.809140 5.661142 2.928875 5.016119 16 C 1.739066 4.190162 7.179695 2.931377 4.221204 17 C 1.716554 6.279572 9.534495 4.965990 5.832736 18 C 2.543376 6.297433 8.779979 4.057149 5.236700 19 C 8.189618 11.510103 12.199901 7.931753 9.006107 20 C 3.981888 7.574698 9.461161 4.720217 5.918210 21 C 4.704453 8.651865 10.794783 6.031641 6.885504 22 C 6.078542 9.876465 11.580304 6.912601 7.784799 23 C 6.764175 10.152193 11.168656 6.719532 7.841983 24 C 6.290057 9.254153 9.882929 5.570082 7.003483 25 C 4.972818 7.937932 8.959623 4.439318 5.994729 26 C 5.247957 2.379053 3.625398 2.349958 2.985524 27 C 6.423167 3.629743 2.350004 2.636633 3.581582 28 C 7.600537 4.087296 1.341356 4.023506 4.594012 29 C 7.836422 3.621490 2.352053 4.934747 5.084841 30 C 6.908809 2.348022 3.611057 4.787685 4.681759 31 C 5.576020 1.357956 4.070968 3.677103 3.673967 32 H 7.901731 6.962975 6.645626 4.664847 3.118338 33 H 6.786240 3.493414 4.684561 4.141995 2.136717 34 H 4.132460 4.777550 5.740682 0.974866 3.120273 35 H 2.848932 2.256470 6.239994 3.357743 4.123679 36 H 2.454829 7.190435 10.613784 6.028230 6.752936 37 H 4.430262 8.650587 11.314267 6.529575 7.126760 38 H 6.783478 10.735756 12.618175 7.931690 8.624144 39 H 7.116258 9.705317 9.731730 5.765594 7.346706 40 H 4.906155 7.326056 7.970652 3.600748 5.523593 41 H 6.566404 4.516082 2.597016 2.234484 3.670372 42 H 8.875739 4.510983 2.592022 5.978569 6.048044 43 H 7.343854 2.557699 4.511992 5.757621 5.425917 44 H 4.149580 2.310371 6.075711 3.361142 2.076656 45 H 3.449119 3.824386 6.738888 2.745916 2.037312 46 H 4.226715 4.648128 5.551340 2.575446 5.108329 47 H 3.521497 4.388565 6.639320 3.918490 5.933097 48 H 4.642001 3.486621 4.936602 3.313407 5.221215 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327084 6.298692 0.000000 9 N 8.963366 10.974790 7.620736 0.000000 10 C 1.321010 1.357890 5.593201 9.656361 0.000000 11 C 2.205724 1.317774 5.567917 11.124156 2.082090 12 C 2.418205 3.591940 3.337662 9.959397 3.454966 13 C 3.272113 4.321695 2.944290 9.953066 4.222949 14 C 4.572538 5.829145 2.471446 10.029033 5.664002 15 C 5.680135 6.807348 3.164397 10.338829 6.673893 16 C 4.636042 6.352384 1.302423 8.882446 5.892709 17 C 5.885205 7.936173 2.304426 7.762334 7.204383 18 C 5.085503 7.221982 1.375641 6.859400 6.376055 19 C 8.026808 10.108121 6.475111 1.162596 8.811340 20 C 5.437346 7.668956 2.454149 5.392638 6.629366 21 C 6.312611 8.577488 3.722807 4.832254 7.467389 22 C 7.026162 9.268060 4.866385 3.509042 8.056625 23 C 6.971990 9.136126 5.077326 2.592678 7.887189 24 C 6.183046 8.281500 4.238316 3.513032 7.089676 25 C 5.366136 7.508741 2.857686 4.836242 6.420597 26 C 4.015823 4.260403 4.406292 11.285837 4.595110 27 C 4.356894 4.244852 5.177540 11.452776 4.643272 28 C 5.440842 4.805732 6.533417 12.766768 5.489447 29 C 6.146160 5.339154 7.199643 13.853675 6.209506 30 C 5.909914 5.347311 6.670605 13.724932 6.172958 31 C 4.915289 4.833984 5.335634 12.505333 5.420409 32 H 2.098685 2.148336 6.197857 9.300072 1.081124 33 H 3.233183 2.146564 6.075397 12.087326 3.142763 34 H 3.102443 4.807005 1.935233 8.104434 4.176634 35 H 5.074375 6.119467 3.319100 10.931139 6.122865 36 H 6.745068 8.830018 3.347056 7.718420 8.053789 37 H 6.668370 8.912199 4.061896 5.638758 7.862961 38 H 7.843404 10.074714 5.828182 3.484071 8.845301 39 H 6.470152 8.421751 4.882195 3.491908 7.237802 40 H 4.998680 7.007091 2.506867 5.654738 6.018486 41 H 4.117775 4.243267 4.925830 10.643923 4.387606 42 H 7.088744 6.052917 8.276863 14.854365 7.027260 43 H 6.715053 6.067497 7.428267 14.636057 6.969863 44 H 3.253489 3.987841 4.073461 10.907059 4.125944 45 H 2.493566 4.192351 2.731717 9.149939 3.735650 46 H 5.545377 6.777792 2.969509 9.596955 6.505751 47 H 6.583959 7.818532 3.478071 10.542505 7.646885 48 H 6.031368 6.808123 4.165787 11.286669 6.877436 11 12 13 14 15 11 C 0.000000 12 C 2.520927 0.000000 13 C 3.304519 1.554909 0.000000 14 C 4.747955 2.550049 1.563620 0.000000 15 C 5.799742 3.915485 2.550961 1.532845 0.000000 16 C 5.398731 2.952723 2.506767 1.501487 2.481847 17 C 7.141598 4.730418 4.785776 3.914218 4.695524 18 C 6.566803 4.325499 4.233929 3.664347 4.352298 19 C 10.168335 8.881912 8.869416 8.898377 9.239698 20 C 7.240452 5.290613 5.234925 4.919593 5.472055 21 C 8.214207 6.311573 6.468800 6.131874 6.771903 22 C 9.070848 7.388689 7.531641 7.326843 7.879880 23 C 9.062160 7.593135 7.570556 7.521985 7.913394 24 C 8.184848 6.767075 6.547807 6.575111 6.839219 25 C 7.231094 5.576259 5.297617 5.214792 5.531547 26 C 3.193833 2.500455 1.520111 2.535431 3.005742 27 C 3.505155 3.548986 2.527354 3.634978 3.696389 28 C 4.156150 4.682073 3.803573 4.789698 4.712283 29 C 4.521077 5.038471 4.344057 5.138033 5.153439 30 C 4.277993 4.361741 3.843311 4.427359 4.680979 31 C 3.628777 3.091629 2.556935 3.118293 3.634096 32 H 3.125424 4.440471 5.149264 6.560786 7.512496 33 H 1.080964 2.858888 3.495433 4.821491 5.815160 34 H 4.214477 2.624531 1.921544 2.517768 3.106486 35 H 4.912256 2.756868 2.171552 1.093883 2.160387 36 H 8.065625 5.685992 5.845234 4.953062 5.700537 37 H 8.463643 6.450686 6.754041 6.297718 7.059289 38 H 9.904903 8.243314 8.491567 8.262067 8.867519 39 H 8.432360 7.239443 6.898472 7.053101 7.174306 40 H 6.692881 5.108601 4.589671 4.584189 4.740914 41 H 3.752501 3.784649 2.716767 3.877927 3.845893 42 H 5.346391 6.082783 5.428264 6.192996 6.127250 43 H 4.971234 5.045125 4.692800 5.099410 5.394189 44 H 2.759320 1.091474 2.191808 2.837869 4.246104 45 H 3.315808 1.091660 2.183779 2.738442 4.175333 46 H 5.931429 4.199296 2.760619 2.162439 1.092022 47 H 6.775695 4.719230 3.508385 2.175935 1.093366 48 H 5.771055 4.235980 2.811626 2.171071 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729212 6.613680 5.696825 0.000000 20 C 3.589503 2.535921 1.466912 4.230054 0.000000 21 C 4.716830 3.035191 2.501105 3.718731 1.401990 22 C 5.971344 4.412310 3.772095 2.452293 2.423570 23 C 6.315930 5.208446 4.266761 1.430085 2.799974 24 C 5.529570 4.940506 3.758797 2.454026 2.423170 25 C 4.145792 3.758316 2.480798 3.721033 1.401736 26 C 3.851050 6.218768 5.724688 10.231713 6.719540 27 C 4.874146 7.224925 6.535429 10.465377 7.335684 28 C 6.135548 8.525103 7.894896 11.801501 8.721237 29 C 6.577770 8.975217 8.533334 12.848344 9.512090 30 C 5.862265 8.192155 7.935016 12.667368 9.052091 31 C 4.509412 6.819328 6.573050 11.425800 7.716587 32 H 6.666019 7.782259 6.864922 8.551119 6.898273 33 H 5.689729 7.585074 7.137682 11.103536 7.959989 34 H 2.467140 4.186715 3.162291 7.043116 3.747512 35 H 2.120446 4.265975 4.329849 9.786931 5.693142 36 H 3.493606 1.080797 2.212833 6.609898 2.938613 37 H 4.823085 2.750180 2.726412 4.587038 2.160778 38 H 6.864263 5.083172 4.650567 2.668666 3.409653 39 H 6.173611 5.880663 4.631054 2.672174 3.408917 40 H 3.759015 4.020626 2.676382 4.598847 2.149726 41 H 4.895942 7.126887 6.261132 9.699878 6.873220 42 H 7.646582 10.047227 9.614117 13.865778 10.585771 43 H 6.503995 8.748071 8.633389 13.560303 9.826048 44 H 3.391572 5.112327 4.976368 9.815001 6.079693 45 H 2.538714 3.853158 3.471782 8.057072 4.408141 46 H 2.756619 4.808617 4.181823 8.534884 5.064965 47 H 2.706452 4.536251 4.425362 9.435275 5.600353 48 H 3.435115 5.728716 5.403573 10.204502 6.512095 21 22 23 24 25 21 C 0.000000 22 C 1.385732 0.000000 23 C 2.411996 1.402114 0.000000 24 C 2.788967 2.426262 1.401217 0.000000 25 C 2.415497 2.790311 2.412756 1.386605 0.000000 26 C 7.977704 9.013767 8.973981 7.876660 6.673364 27 C 8.649368 9.548705 9.308938 8.101328 7.027939 28 C 10.035774 10.934060 10.670792 9.443619 8.396108 29 C 10.790276 11.789618 11.654231 10.481788 9.351276 30 C 10.267160 11.368807 11.396597 10.316576 9.094494 31 C 8.909057 10.036479 10.125020 9.094808 7.838771 32 H 7.637510 8.050542 7.774585 7.038176 6.570570 33 H 8.969191 9.909075 9.949252 9.046517 8.012683 34 H 5.062118 5.946274 5.793356 4.686017 3.506305 35 H 6.794988 8.062294 8.387258 7.527013 6.153214 36 H 2.940853 4.260735 5.276824 5.282671 4.283714 37 H 1.085930 2.137007 3.392374 3.874573 3.402978 38 H 2.151545 1.085307 2.155649 3.407181 3.875545 39 H 3.874262 3.407508 2.155067 1.085329 2.151504 40 H 3.395989 3.875037 3.398652 2.147606 1.084772 41 H 8.203432 8.986644 8.614934 7.356418 6.386353 42 H 11.869478 12.856694 12.692648 11.500963 10.393470 43 H 10.994616 12.149102 12.260668 11.226607 9.971198 44 H 7.023072 8.176404 8.499227 7.738060 6.511339 45 H 5.323827 6.427775 6.746687 6.049102 4.863888 46 H 6.429731 7.408159 7.271748 6.102271 4.875074 47 H 6.816328 7.963456 8.094809 7.108368 5.797652 48 H 7.826340 8.919480 8.902233 7.776647 6.499589 26 27 28 29 30 26 C 0.000000 27 C 1.394430 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443732 2.789181 2.387846 1.391754 0.000000 31 C 1.396326 2.383401 2.729628 2.396938 1.386205 32 H 5.571766 5.487042 6.305968 7.116058 7.182223 33 H 2.989719 3.377349 3.751462 3.807634 3.456772 34 H 3.193763 3.607903 4.995362 5.875801 5.633238 35 H 2.757384 4.045362 5.007739 5.056972 4.096249 36 H 7.272917 8.300250 9.595774 10.015744 9.188101 37 H 8.272578 9.085438 10.457545 11.096786 10.448961 38 H 9.987985 10.565808 11.951512 12.777758 12.312742 39 H 8.109199 8.148873 9.437227 10.568902 10.545664 40 H 5.865052 6.108184 7.455285 8.457974 8.289950 41 H 2.145091 1.082991 2.151097 3.407640 3.872055 42 H 3.909119 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873661 3.386640 2.167076 1.085049 44 H 2.710966 3.937448 4.861403 4.910324 3.989806 45 H 3.451601 4.469059 5.685064 6.099199 5.399139 46 H 3.329081 3.690576 4.798851 5.504756 5.269216 47 H 4.014900 4.757409 5.694905 6.019792 5.451135 48 H 2.667908 3.212627 3.980669 4.301558 3.905620 31 32 33 34 35 31 C 0.000000 32 H 6.463209 0.000000 33 H 3.022963 4.157389 0.000000 34 H 4.431241 4.799349 4.800054 0.000000 35 H 2.815183 7.094636 4.787444 3.515995 0.000000 36 H 7.817508 8.578264 8.519970 5.223912 5.213518 37 H 9.068545 8.101836 9.159159 5.588489 6.807669 38 H 10.966548 8.792992 10.751152 6.967035 8.936000 39 H 9.400923 7.096294 9.311400 4.981637 8.066603 40 H 7.091140 6.244114 7.425484 2.739090 5.604175 41 H 3.370406 5.085651 3.914699 3.164278 4.529160 42 H 3.392303 7.889257 4.569785 6.930117 6.067628 43 H 2.136292 7.998768 4.033130 6.554377 4.565205 44 H 2.767037 5.160441 2.733269 3.624058 2.602025 45 H 4.082627 4.580846 3.813148 2.537023 3.036827 46 H 4.264395 7.234034 6.100486 2.668652 3.062567 47 H 4.444760 8.478986 6.765358 3.927127 2.525961 48 H 3.092333 7.761398 5.618333 3.761646 2.483257 36 37 38 39 40 36 H 0.000000 37 H 2.330158 0.000000 38 H 4.730959 2.467688 0.000000 39 H 6.296680 4.959807 4.299661 0.000000 40 H 4.747256 4.296778 4.960292 2.483234 0.000000 41 H 8.202108 8.751281 10.024734 7.301930 5.424927 42 H 11.084169 12.181360 13.848941 11.546683 9.480968 43 H 9.694792 11.092250 13.061748 11.508290 9.207605 44 H 6.001881 7.021829 8.977947 8.264076 6.083235 45 H 4.754641 5.406534 7.239315 6.639397 4.575148 46 H 5.824366 6.875250 8.441145 6.322072 3.976938 47 H 5.435258 7.019114 8.906680 7.513653 5.111958 48 H 6.733188 8.117058 9.917740 8.033252 5.644160 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423515 5.905118 4.471760 0.000000 45 H 4.544740 7.154009 6.047068 1.775764 0.000000 46 H 3.528931 6.471491 6.104512 4.763974 4.385139 47 H 4.924816 6.946388 6.032773 4.946463 4.832037 48 H 3.566311 5.209218 4.607211 4.432590 4.734082 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343075 0.0740522 0.0660919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2710058605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2166438880 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000001 0.000004 -0.000004 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(RAPF) = -1794.24254086 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003236 -0.000000790 -0.000001658 2 9 0.000000681 -0.000000854 -0.000000441 3 9 0.000000655 0.000001456 0.000000806 4 8 -0.000002482 0.000002674 -0.000000272 5 7 -0.000002982 -0.000000859 0.000002082 6 7 -0.000000889 -0.000001288 -0.000000714 7 7 -0.000001562 -0.000001861 -0.000000687 8 7 0.000002237 -0.000003034 0.000000810 9 7 -0.000000036 0.000001170 0.000000688 10 6 -0.000001978 0.000003565 0.000001768 11 6 0.000000588 0.000003097 0.000000140 12 6 0.000003523 -0.000002404 -0.000000710 13 6 0.000004197 0.000000698 0.000000883 14 6 -0.000000656 0.000000176 -0.000000370 15 6 0.000002361 -0.000001340 0.000000064 16 6 -0.000005239 0.000000961 -0.000000445 17 6 -0.000000160 -0.000002433 -0.000000368 18 6 -0.000000308 0.000000972 -0.000000186 19 6 -0.000001425 -0.000000342 -0.000000503 20 6 -0.000000306 -0.000000118 -0.000000325 21 6 -0.000000822 -0.000000475 -0.000000383 22 6 0.000000022 -0.000000373 -0.000000966 23 6 0.000001238 -0.000000115 0.000001555 24 6 -0.000000131 0.000000449 0.000000980 25 6 -0.000000652 0.000000034 0.000000090 26 6 -0.000000381 0.000001722 0.000000374 27 6 0.000001974 0.000000728 -0.000000551 28 6 0.000000858 0.000000859 -0.000000188 29 6 0.000001360 -0.000000122 0.000000303 30 6 0.000000002 0.000000008 0.000000141 31 6 -0.000000201 0.000000765 -0.000000956 32 1 -0.000001356 0.000000884 0.000001325 33 1 -0.000000611 0.000000767 0.000000716 34 1 0.000000527 -0.000000641 0.000001598 35 1 -0.000000595 -0.000002230 -0.000001011 36 1 -0.000000921 -0.000001309 -0.000001083 37 1 -0.000000594 -0.000000890 -0.000000062 38 1 -0.000001260 -0.000000191 0.000000031 39 1 0.000000325 0.000000747 0.000000117 40 1 0.000000721 0.000000217 0.000000170 41 1 0.000000240 0.000000793 0.000000357 42 1 0.000000762 0.000000538 0.000000176 43 1 0.000000392 -0.000000363 -0.000000264 44 1 -0.000000846 -0.000000968 -0.000001059 45 1 -0.000001535 0.000000187 0.000000581 46 1 0.000000334 -0.000000053 -0.000000862 47 1 0.000000804 -0.000000487 -0.000001033 48 1 0.000000890 0.000000072 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005239 RMS 0.000001294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003590 RMS 0.000000667 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.03D-09 DEPred=-2.13D-09 R= 9.53D-01 Trust test= 9.53D-01 RLast= 3.63D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00283 0.00292 0.00320 0.00555 0.00784 Eigenvalues --- 0.00964 0.01136 0.01182 0.01445 0.01545 Eigenvalues --- 0.01794 0.01889 0.02022 0.02064 0.02067 Eigenvalues --- 0.02107 0.02130 0.02139 0.02174 0.02175 Eigenvalues --- 0.02186 0.02204 0.02210 0.02212 0.02227 Eigenvalues --- 0.02239 0.02246 0.02258 0.02265 0.02323 Eigenvalues --- 0.02394 0.02484 0.02546 0.03353 0.04248 Eigenvalues --- 0.04662 0.04791 0.05326 0.05525 0.05545 Eigenvalues --- 0.05643 0.05827 0.05871 0.06420 0.07134 Eigenvalues --- 0.08072 0.08149 0.08262 0.09567 0.12814 Eigenvalues --- 0.15635 0.15906 0.15951 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16012 0.16026 0.16050 0.16851 0.17207 Eigenvalues --- 0.18679 0.19826 0.20920 0.22032 0.22420 Eigenvalues --- 0.22950 0.23052 0.23409 0.23480 0.23656 Eigenvalues --- 0.23894 0.24168 0.24584 0.24800 0.24934 Eigenvalues --- 0.25012 0.25065 0.25242 0.25726 0.25920 Eigenvalues --- 0.26995 0.28533 0.29251 0.29804 0.30915 Eigenvalues --- 0.31583 0.33300 0.33785 0.34427 0.34526 Eigenvalues --- 0.34578 0.34717 0.34828 0.35015 0.35341 Eigenvalues --- 0.35414 0.35431 0.35454 0.35498 0.35503 Eigenvalues --- 0.35798 0.35840 0.35908 0.35959 0.36274 Eigenvalues --- 0.40237 0.40951 0.41067 0.41695 0.42347 Eigenvalues --- 0.43175 0.43709 0.45360 0.45406 0.46224 Eigenvalues --- 0.46612 0.46737 0.47023 0.47166 0.47670 Eigenvalues --- 0.47947 0.48105 0.48357 0.50639 0.51450 Eigenvalues --- 0.53555 0.53723 0.54511 0.57251 0.58166 Eigenvalues --- 0.61944 0.64234 1.26203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.25349828D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82609968D-03 Quartic linear search produced a step of -0.04784. Iteration 1 RMS(Cart)= 0.00006041 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 3.28636 -0.00000 0.00000 -0.00001 -0.00001 3.28635 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64698 -0.00000 0.00000 -0.00001 -0.00001 2.64697 R6 1.84223 0.00000 -0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46122 0.00000 -0.00000 0.00001 0.00001 2.46123 R14 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59959 R15 2.19699 0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 -0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 -0.00000 -0.00001 -0.00001 2.93835 R19 2.06259 0.00000 -0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95481 0.00000 0.00000 0.00000 0.00000 2.95482 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 -0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61865 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 -0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 -0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05097 R42 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 -0.00000 0.00000 0.00000 2.63509 R44 2.63867 0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 -0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 -0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 -0.00000 0.00000 0.00000 1.56259 A2 1.86042 0.00000 0.00000 0.00000 0.00000 1.86042 A3 1.91552 0.00000 0.00000 -0.00000 0.00000 1.91552 A4 2.10059 -0.00000 -0.00000 0.00000 0.00000 2.10059 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 -0.00000 0.00000 0.00000 1.78255 A7 1.78327 0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 -0.00000 0.00000 0.00000 2.14362 A14 2.21139 -0.00000 -0.00000 -0.00000 -0.00000 2.21139 A15 1.94111 -0.00000 -0.00000 0.00000 0.00000 1.94111 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85837 0.00000 -0.00000 0.00001 0.00001 1.85838 A18 1.93056 -0.00000 0.00000 -0.00002 -0.00002 1.93054 A19 1.91933 0.00000 -0.00000 0.00001 0.00001 1.91934 A20 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92148 -0.00000 -0.00000 0.00001 0.00000 1.92149 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86860 0.00000 0.00000 0.00001 0.00001 1.86861 A24 1.91483 0.00000 -0.00000 -0.00000 -0.00000 1.91483 A25 1.89900 -0.00000 0.00000 -0.00001 -0.00001 1.89898 A26 1.93038 0.00000 -0.00000 0.00001 0.00001 1.93038 A27 1.93620 0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91500 0.00000 0.00000 0.00000 0.00000 1.91501 A29 1.89020 0.00000 -0.00000 0.00001 0.00001 1.89021 A30 1.91551 -0.00000 -0.00000 0.00001 0.00001 1.91551 A31 1.91166 -0.00000 0.00000 -0.00001 -0.00001 1.91165 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91637 0.00000 -0.00000 0.00001 0.00001 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92709 -0.00000 0.00000 -0.00001 -0.00001 1.92708 A36 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98109 -0.00000 -0.00000 -0.00000 -0.00000 1.98109 A40 2.14705 -0.00000 0.00000 -0.00000 -0.00000 2.14705 A41 2.15504 0.00000 -0.00000 0.00000 0.00000 2.15505 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 -0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 -0.00000 0.00000 0.00000 2.08319 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20946 A48 2.11744 0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 0.00000 -0.00000 0.00000 0.00000 2.08919 A50 2.07656 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10784 0.00000 0.00000 0.00000 0.00000 2.10785 A52 2.09503 0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09227 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 0.00000 2.09213 A61 2.08764 0.00000 0.00000 0.00000 0.00000 2.08764 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 -0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 -0.00000 -0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 -0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 -0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08528 -0.00000 0.00000 -0.00001 -0.00001 2.08527 A82 2.05352 0.00000 -0.00000 0.00000 0.00000 2.05352 A83 2.14433 0.00000 -0.00000 0.00000 0.00000 2.14434 A84 3.13973 -0.00000 0.00000 -0.00001 -0.00001 3.13972 A85 3.14474 -0.00000 -0.00001 -0.00000 -0.00001 3.14473 D1 -0.00078 -0.00000 0.00000 -0.00001 -0.00001 -0.00079 D2 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D3 0.00838 0.00000 0.00000 0.00002 0.00002 0.00840 D4 -3.10463 0.00000 0.00000 0.00001 0.00001 -3.10463 D5 1.18932 0.00000 0.00000 -0.00000 -0.00000 1.18931 D6 -0.92877 0.00000 0.00000 -0.00000 -0.00000 -0.92877 D7 -3.03229 -0.00000 0.00000 -0.00001 -0.00001 -3.03230 D8 0.01232 0.00000 0.00000 0.00001 0.00001 0.01234 D9 3.04807 0.00000 0.00000 0.00000 0.00000 3.04807 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12938 -0.00000 -0.00000 0.00000 -0.00000 3.12938 D12 -3.03823 0.00000 0.00000 0.00001 0.00001 -3.03822 D13 0.10631 0.00000 0.00000 0.00001 0.00001 0.10632 D14 -1.58727 -0.00000 -0.00000 0.00004 0.00004 -1.58723 D15 2.55579 0.00000 -0.00000 0.00007 0.00006 2.55586 D16 0.50351 0.00000 -0.00000 0.00006 0.00006 0.50357 D17 1.42499 -0.00000 -0.00000 0.00003 0.00003 1.42502 D18 -0.71513 0.00000 -0.00001 0.00006 0.00005 -0.71508 D19 -2.76741 0.00000 -0.00001 0.00005 0.00005 -2.76736 D20 -0.00604 -0.00000 -0.00000 -0.00002 -0.00003 -0.00607 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00261 0.00000 0.00000 0.00002 0.00003 -0.00259 D23 -3.13630 0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01048 -0.00000 -0.00000 -0.00001 -0.00002 0.01046 D25 -3.13421 -0.00000 -0.00000 -0.00001 -0.00001 -3.13422 D26 -0.00714 -0.00000 -0.00000 0.00000 0.00000 -0.00713 D27 3.13277 -0.00000 0.00000 -0.00001 -0.00001 3.13276 D28 0.01399 0.00000 0.00000 0.00001 0.00001 0.01400 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 0.88136 0.00000 0.00000 0.00003 0.00003 0.88139 D31 3.00782 0.00000 0.00000 0.00002 0.00002 3.00785 D32 -1.16138 0.00000 0.00000 0.00002 0.00002 -1.16136 D33 3.01120 0.00000 0.00000 0.00001 0.00001 3.01121 D34 -1.14552 0.00000 0.00000 0.00001 0.00001 -1.14551 D35 0.96846 -0.00000 0.00000 0.00001 0.00001 0.96847 D36 -1.17283 -0.00000 0.00000 0.00000 0.00001 -1.17282 D37 0.95364 -0.00000 0.00000 0.00000 0.00000 0.95364 D38 3.06762 -0.00000 0.00000 -0.00000 0.00000 3.06762 D39 -1.02051 -0.00000 -0.00000 -0.00000 -0.00000 -1.02052 D40 1.09890 -0.00000 -0.00000 0.00000 0.00000 1.09890 D41 -3.11899 -0.00000 -0.00000 0.00001 0.00001 -3.11898 D42 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14065 D43 -1.02312 -0.00000 0.00000 0.00000 0.00000 -1.02312 D44 1.04217 0.00000 0.00000 0.00000 0.00001 1.04218 D45 1.04569 0.00000 -0.00000 0.00001 0.00001 1.04570 D46 -3.11808 0.00000 -0.00000 0.00002 0.00002 -3.11807 D47 -1.05279 0.00000 -0.00000 0.00002 0.00002 -1.05277 D48 -0.04913 0.00000 0.00000 -0.00002 -0.00001 -0.04914 D49 3.13921 0.00000 0.00000 -0.00002 -0.00001 3.13919 D50 2.02705 -0.00000 0.00000 -0.00001 -0.00001 2.02704 D51 -1.06780 -0.00000 0.00000 -0.00001 -0.00001 -1.06781 D52 -2.15171 -0.00000 0.00000 -0.00002 -0.00002 -2.15173 D53 1.03663 -0.00000 0.00000 -0.00002 -0.00002 1.03661 D54 0.99809 0.00000 -0.00000 0.00002 0.00002 0.99811 D55 3.09733 0.00000 -0.00000 0.00003 0.00003 3.09736 D56 -1.08689 0.00000 -0.00000 0.00002 0.00002 -1.08687 D57 -1.12103 -0.00000 -0.00000 0.00002 0.00002 -1.12101 D58 0.97821 -0.00000 -0.00000 0.00003 0.00003 0.97824 D59 3.07718 -0.00000 -0.00000 0.00002 0.00002 3.07720 D60 3.08376 0.00000 -0.00000 0.00003 0.00003 3.08379 D61 -1.10018 0.00000 -0.00000 0.00004 0.00003 -1.10015 D62 0.99879 0.00000 -0.00000 0.00002 0.00002 0.99881 D63 2.33913 -0.00000 0.00000 -0.00006 -0.00006 2.33907 D64 -0.80062 -0.00000 0.00000 -0.00005 -0.00005 -0.80066 D65 -1.81226 0.00000 0.00000 -0.00006 -0.00006 -1.81232 D66 1.33117 0.00000 0.00000 -0.00004 -0.00004 1.33113 D67 0.27658 -0.00000 0.00000 -0.00007 -0.00007 0.27651 D68 -2.86318 -0.00000 0.00000 -0.00006 -0.00006 -2.86323 D69 -0.01426 -0.00000 -0.00000 -0.00002 -0.00002 -0.01429 D70 3.14130 -0.00000 0.00000 -0.00001 -0.00001 3.14129 D71 3.09600 -0.00000 -0.00000 -0.00001 -0.00001 3.09599 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03161 D73 2.84877 0.00000 -0.00000 0.00000 0.00000 2.84877 D74 -0.29229 0.00000 0.00000 -0.00000 -0.00000 -0.29229 D75 -0.30747 -0.00000 -0.00000 -0.00001 -0.00001 -0.30748 D76 2.83466 -0.00000 -0.00000 -0.00001 -0.00001 2.83464 D77 3.12861 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D78 -0.03687 -0.00000 0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 0.00000 0.00000 3.10419 D81 -3.13199 0.00000 -0.00000 0.00000 0.00000 -3.13199 D82 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00314 D83 0.01012 -0.00000 -0.00000 -0.00000 -0.00000 0.01012 D84 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13794 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 -0.00000 -0.00000 -0.00000 3.13736 D87 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11092 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D90 0.00306 0.00000 0.00000 -0.00000 0.00000 0.00306 D91 0.01072 0.00000 0.00000 -0.00000 -0.00000 0.01072 D92 -3.12742 0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13865 -0.00000 -0.00000 0.00000 0.00000 3.13865 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 -0.00000 -0.00000 0.00000 0.00000 -0.00639 D96 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13919 0.00000 -0.00000 0.00000 0.00000 3.13920 D100 0.00414 -0.00000 -0.00000 -0.00000 -0.00000 0.00414 D101 -3.09795 -0.00000 -0.00000 -0.00000 -0.00000 -3.09795 D102 0.02884 -0.00000 0.00000 0.00000 0.00000 0.02884 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03499 0.00000 -0.00000 0.00001 0.00001 -0.03498 D106 3.09506 0.00000 -0.00000 0.00001 0.00001 3.09506 D107 -3.13111 0.00000 -0.00000 0.00001 0.00001 -3.13111 D108 -0.00107 0.00000 -0.00000 0.00001 0.00001 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01480 -0.00000 0.00000 -0.00001 -0.00001 0.01480 D112 -3.12438 -0.00000 0.00000 -0.00001 -0.00001 -3.12439 D113 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13949 D120 0.00201 0.00000 -0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.220145D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999305 7.959675 6.675886 2 9 0 -2.063152 10.765529 2.813123 3 9 0 2.427524 9.542462 0.018827 4 8 0 1.046614 8.398321 4.455715 5 7 0 1.090218 11.115094 5.117328 6 7 0 2.053118 10.812498 6.011883 7 7 0 2.797497 12.354194 4.528568 8 7 0 -0.522960 7.365913 6.469209 9 7 0 3.813709 4.338284 11.955783 10 6 0 3.050592 11.583659 5.617643 11 6 0 1.555226 12.024613 4.237593 12 6 0 -0.155357 10.396163 5.119132 13 6 0 -0.093945 9.161692 4.175712 14 6 0 -1.386777 8.299697 4.350259 15 6 0 -1.356092 7.073870 3.430466 16 6 0 -1.512268 7.858302 5.779907 17 6 0 -2.204199 7.293462 8.043556 18 6 0 -0.885900 7.046991 7.757213 19 6 0 3.019751 4.803180 11.245058 20 6 0 0.115684 6.481186 8.667449 21 6 0 -0.088051 6.462378 10.054429 22 6 0 0.859000 5.911186 10.902684 23 6 0 2.039960 5.372400 10.372625 24 6 0 2.258808 5.396985 8.988822 25 6 0 1.303168 5.947225 8.148190 26 6 0 0.035503 9.647349 2.741096 27 6 0 1.179894 9.351890 2.001153 28 6 0 1.317011 9.840890 0.709433 29 6 0 0.344189 10.630289 0.110973 30 6 0 -0.802635 10.932710 0.839203 31 6 0 -0.936531 10.440565 2.128167 32 1 0 3.996151 11.594960 6.141684 33 1 0 0.959318 12.408203 3.421360 34 1 0 0.910462 8.007845 5.338528 35 1 0 -2.250979 8.922302 4.101066 36 1 0 -2.742801 7.096889 8.959738 37 1 0 -0.985834 6.902651 10.477973 38 1 0 0.700159 5.901648 11.976263 39 1 0 3.176258 4.982337 8.583493 40 1 0 1.464635 5.963726 7.075630 41 1 0 1.962410 8.751399 2.448309 42 1 0 0.488636 10.997082 -0.899523 43 1 0 -1.595507 11.545060 0.422416 44 1 0 -0.964942 11.065834 4.823449 45 1 0 -0.323917 10.071375 6.147638 46 1 0 -0.463150 6.479685 3.635672 47 1 0 -2.239838 6.449331 3.586642 48 1 0 -1.330712 7.384034 2.382535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865197 0.000000 3 F 8.733391 5.428642 0.000000 4 O 4.635843 4.239390 4.785597 0.000000 5 N 5.395366 3.921136 5.500570 2.796513 0.000000 6 N 5.840075 5.213248 6.137580 3.043511 1.348691 7 N 7.584569 5.393748 5.327333 4.326641 2.190162 8 N 2.554908 5.224610 7.419579 2.753832 4.299568 9 N 9.349276 12.626766 13.095645 8.966145 10.005350 10 C 7.131227 5.889402 5.991780 3.938576 2.076760 11 C 6.573641 4.087429 4.971917 3.668277 1.348107 12 C 4.055613 3.015592 5.780414 2.424093 1.438166 13 C 4.017067 2.882138 4.876729 1.400718 2.470762 14 C 2.850334 2.983388 5.903783 2.437671 3.827578 15 C 3.744003 3.809120 5.661181 2.928874 5.016116 16 C 1.739062 4.190137 7.179721 2.931379 4.221213 17 C 1.716553 6.279536 9.534523 4.965995 5.832740 18 C 2.543372 6.297419 8.780021 4.057166 5.236745 19 C 8.189617 11.510128 12.199991 7.931803 9.006244 20 C 3.981885 7.574698 9.461219 4.720248 5.918291 21 C 4.704450 8.651858 10.794829 6.031662 6.885568 22 C 6.078539 9.876468 11.580362 6.912630 7.784886 23 C 6.764175 10.152214 11.168740 6.719580 7.842110 24 C 6.290056 9.254181 9.883028 5.570143 7.003630 25 C 4.972817 7.937954 8.959712 4.439377 5.994859 26 C 5.247940 2.379048 3.625398 2.349964 2.985494 27 C 6.423169 3.629740 2.350003 2.636651 3.581546 28 C 7.600534 4.087294 1.341355 4.023524 4.593972 29 C 7.836404 3.621491 2.352051 4.934761 5.084800 30 C 6.908775 2.348023 3.611056 4.787693 4.681722 31 C 5.575985 1.357955 4.070966 3.677106 3.673934 32 H 7.901714 6.962933 6.645503 4.664843 3.118336 33 H 6.786165 3.493373 4.684584 4.142060 2.136720 34 H 4.132448 4.777539 5.740709 0.974868 3.120294 35 H 2.848919 2.256450 6.240005 3.357746 4.123679 36 H 2.454827 7.190391 10.613810 6.028235 6.752934 37 H 4.430262 8.650570 11.314298 6.529584 7.126793 38 H 6.783473 10.735752 12.618224 7.931712 8.624218 39 H 7.116255 9.705354 9.731847 5.765664 7.346874 40 H 4.906156 7.326088 7.970757 3.600826 5.523741 41 H 6.566418 4.516078 2.597016 2.234507 3.670345 42 H 8.875720 4.510984 2.592021 5.978584 6.048002 43 H 7.343808 2.557701 4.511990 5.757627 5.425882 44 H 4.149504 2.310338 6.075679 3.361133 2.076651 45 H 3.449061 3.824367 6.738880 2.745919 2.037319 46 H 4.226743 4.648124 5.551411 2.575466 5.108354 47 H 3.521557 4.388521 6.639355 3.918497 5.933096 48 H 4.642029 3.486600 4.936624 3.313387 5.221188 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.327156 6.298768 0.000000 9 N 8.963542 10.975018 7.620744 0.000000 10 C 1.321011 1.357889 5.593284 9.656596 0.000000 11 C 2.205725 1.317773 5.567985 11.124337 2.082090 12 C 2.418201 3.591935 3.337702 9.959477 3.454963 13 C 3.272088 4.321691 2.944317 9.953117 4.222938 14 C 4.572530 5.829141 2.471453 10.029050 5.664001 15 C 5.680120 6.807345 3.164389 10.338825 6.673890 16 C 4.636061 6.352398 1.302426 8.882455 5.892734 17 C 5.885241 7.936190 2.304427 7.762333 7.204421 18 C 5.085573 7.222047 1.375642 6.859403 6.376135 19 C 8.026980 10.108335 6.475117 1.162596 8.811564 20 C 5.437458 7.669072 2.454153 5.392640 6.629498 21 C 6.312712 8.577588 3.722811 4.832252 7.467508 22 C 7.026288 9.268197 4.866389 3.509038 8.056779 23 C 6.972153 9.136318 5.077333 2.592677 7.887393 24 C 6.183224 8.281715 4.238320 3.513037 7.089902 25 C 5.366294 7.508923 2.857690 4.836246 6.420790 26 C 4.015767 4.260361 4.406320 11.285897 4.595060 27 C 4.356816 4.244796 5.177581 11.452855 4.643199 28 C 5.440759 4.805656 6.533454 12.766855 5.489360 29 C 6.146086 5.339075 7.199672 13.853752 6.209424 30 C 5.909856 5.347241 6.670624 13.724994 6.172891 31 C 4.915240 4.833929 5.335652 12.505386 5.420356 32 H 2.098684 2.148337 6.197942 9.300343 1.081124 33 H 3.233184 2.146562 6.075460 12.087494 3.142763 34 H 3.102443 4.807045 1.935256 8.104480 4.176663 35 H 5.074378 6.119457 3.319111 10.931160 6.122866 36 H 6.745105 8.830030 3.347059 7.718420 8.053826 37 H 6.668440 8.912257 4.061902 5.638752 7.863039 38 H 7.843518 10.074836 5.828185 3.484067 8.845441 39 H 6.470348 8.422004 4.882197 3.491918 7.238060 40 H 4.998846 7.007290 2.506872 5.654742 6.018690 41 H 4.117695 4.243227 4.925878 10.644011 4.387541 42 H 7.088667 6.052831 8.276891 14.854447 7.027172 43 H 6.715001 6.067427 7.428279 14.636113 6.969799 44 H 3.253497 3.987829 4.073487 10.907137 4.125943 45 H 2.493589 4.192359 2.731767 9.150018 3.735668 46 H 5.545382 6.777827 2.969496 9.596946 6.505778 47 H 6.583958 7.818528 3.478072 10.542509 7.646891 48 H 6.031321 6.808087 4.165777 11.286663 6.877398 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304530 1.554905 0.000000 14 C 4.747955 2.550045 1.563622 0.000000 15 C 5.799748 3.915480 2.550961 1.532845 0.000000 16 C 5.398741 2.952722 2.506772 1.501489 2.481853 17 C 7.141598 4.730408 4.785778 3.914221 4.695541 18 C 6.566852 4.325519 4.233946 3.664353 4.352303 19 C 10.168505 8.881989 8.869463 8.898391 9.239690 20 C 7.240545 5.290657 5.234954 4.919603 5.472055 21 C 8.214280 6.311604 6.468820 6.131882 6.771908 22 C 9.070952 7.388735 7.531669 7.326852 7.879880 23 C 9.062313 7.593207 7.570601 7.521999 7.913390 24 C 8.185027 6.767161 6.547861 6.575126 6.839208 25 C 7.231248 5.576336 5.297669 5.214806 5.531538 26 C 3.193814 2.500441 1.520113 2.535439 3.005754 27 C 3.505137 3.548971 2.527360 3.634997 3.696422 28 C 4.156117 4.682056 3.803578 4.789714 4.712313 29 C 4.521034 5.038455 4.344059 5.138040 5.153456 30 C 4.277946 4.361726 3.843312 4.427358 4.680983 31 C 3.628738 3.091615 2.556934 3.118290 3.634096 32 H 3.125425 4.440467 5.149245 6.560783 7.512487 33 H 1.080964 2.858887 3.495460 4.821497 5.815179 34 H 4.214523 2.624532 1.921545 2.517768 3.106489 35 H 4.912248 2.756875 2.171561 1.093883 2.160377 36 H 8.065616 5.685976 5.845233 4.953064 5.700556 37 H 8.463677 6.450696 6.754052 6.297727 7.059303 38 H 9.904991 8.243349 8.491588 8.262074 8.867520 39 H 8.432571 7.239541 6.898533 7.053115 7.174287 40 H 6.693057 5.108693 4.589736 4.584207 4.740901 41 H 3.752501 3.784637 2.716774 3.877950 3.845931 42 H 5.346344 6.082766 5.428266 6.193002 6.127268 43 H 4.971183 5.045110 4.692799 5.099402 5.394184 44 H 2.759300 1.091475 2.191793 2.837846 4.246078 45 H 3.315810 1.091661 2.183782 2.738445 4.175338 46 H 5.931474 4.199308 2.760637 2.162445 1.092021 47 H 6.775694 4.719224 3.508385 2.175933 1.093366 48 H 5.771036 4.235958 2.811609 2.171065 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227174 1.371369 0.000000 19 C 7.729220 6.613681 5.696829 0.000000 20 C 3.589509 2.535920 1.466913 4.230057 0.000000 21 C 4.716835 3.035192 2.501107 3.718733 1.401990 22 C 5.971350 4.412311 3.772097 2.452294 2.423571 23 C 6.315939 5.208448 4.266765 1.430084 2.799977 24 C 5.529578 4.940504 3.758798 2.454025 2.423170 25 C 4.145800 3.758314 2.480799 3.721033 1.401735 26 C 3.851059 6.218772 5.724707 10.231768 6.719573 27 C 4.874169 7.224946 6.535464 10.465449 7.335733 28 C 6.135567 8.525120 7.894929 11.801578 8.721285 29 C 6.577778 8.975220 8.533355 12.848412 9.512127 30 C 5.862262 8.192144 7.935025 12.667423 9.052116 31 C 4.509408 6.819316 6.573057 11.425848 7.716609 32 H 6.666047 7.782310 6.865012 8.551378 6.898420 33 H 5.689734 7.585058 7.137720 11.103693 7.960068 34 H 2.467144 4.186721 3.162309 7.043158 3.747542 35 H 2.120447 4.265974 4.329855 9.786949 5.693153 36 H 3.493607 1.080797 2.212835 6.609901 2.938614 37 H 4.823093 2.750187 2.726417 4.587037 2.160780 38 H 6.864267 5.083171 4.650567 2.668670 3.409652 39 H 6.173617 5.880659 4.631054 2.672175 3.408917 40 H 3.759025 4.020624 2.676384 4.598846 2.149726 41 H 4.895973 7.126921 6.261177 9.699959 6.873279 42 H 7.646590 10.047230 9.614138 13.865851 10.585809 43 H 6.503985 8.748049 8.633390 13.560351 9.826065 44 H 3.391554 5.112302 4.976377 9.815074 6.079727 45 H 2.538719 3.853150 3.471809 8.057151 4.408191 46 H 2.756624 4.808631 4.181825 8.534871 5.064961 47 H 2.706468 4.536289 4.425383 9.435276 5.600366 48 H 3.435117 5.728730 5.403575 10.204492 6.512092 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411998 1.402114 0.000000 24 C 2.788966 2.426260 1.401217 0.000000 25 C 2.415496 2.790308 2.412757 1.386605 0.000000 26 C 7.977728 9.013799 8.974033 7.876722 6.673421 27 C 8.649405 9.548752 9.309006 8.101410 7.028016 28 C 10.035811 10.934108 10.670864 9.443705 8.396185 29 C 10.790303 11.789657 11.654293 10.481863 9.351342 30 C 10.267175 11.368834 11.396645 10.316636 9.094545 31 C 8.909070 10.036502 10.125062 9.094860 7.838816 32 H 7.637649 8.050722 7.774818 7.038427 6.570779 33 H 8.969248 9.909162 9.949391 9.046683 8.012826 34 H 5.062136 5.946298 5.793399 4.686072 3.506362 35 H 6.794999 8.062307 8.387277 7.527031 6.153231 36 H 2.940858 4.260739 5.276828 5.282670 4.283713 37 H 1.085930 2.137006 3.392374 3.874571 3.402977 38 H 2.151544 1.085307 2.155650 3.407180 3.875543 39 H 3.874260 3.407506 2.155067 1.085329 2.151503 40 H 3.395988 3.875035 3.398653 2.147605 1.084772 41 H 8.203479 8.986700 8.615012 7.356511 6.386442 42 H 11.869506 12.856734 12.692713 11.501042 10.393538 43 H 10.994623 12.149121 12.260709 11.226659 9.971241 44 H 7.023097 8.176445 8.499293 7.738136 6.511404 45 H 5.323862 6.427824 6.746762 6.049191 4.863972 46 H 6.429731 7.408154 7.271738 6.102254 4.875060 47 H 6.816350 7.963471 8.094814 7.108361 5.797648 48 H 7.826341 8.919477 8.902227 7.776635 6.499579 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443732 2.789182 2.387846 1.391755 0.000000 31 C 1.396326 2.383401 2.729628 2.396937 1.386204 32 H 5.571707 5.486954 6.305863 7.115961 7.182147 33 H 2.989733 3.377379 3.751479 3.807627 3.456746 34 H 3.193771 3.607925 4.995384 5.875816 5.633246 35 H 2.757393 4.045376 5.007748 5.056972 4.096242 36 H 7.272917 8.300269 9.595788 10.015741 9.188083 37 H 8.272590 9.085462 10.457567 11.096798 10.448963 38 H 9.988010 10.565847 11.951552 12.777788 12.312761 39 H 8.109271 8.148967 9.437328 10.568991 10.545736 40 H 5.865124 6.108277 7.455378 8.458053 8.290014 41 H 2.145092 1.082991 2.151097 3.407640 3.872055 42 H 3.909120 3.405645 2.147492 1.084667 2.166723 43 H 3.411419 3.873661 3.386640 2.167077 1.085048 44 H 2.710938 3.937420 4.861371 4.910291 3.989773 45 H 3.451595 4.469054 5.685055 6.099187 5.399126 46 H 3.329117 3.690638 4.798911 5.504800 5.269243 47 H 4.014903 4.757436 5.694926 6.019791 5.451116 48 H 2.667902 3.212639 3.980684 4.301564 3.905616 31 32 33 34 35 31 C 0.000000 32 H 6.463150 0.000000 33 H 3.022944 4.157389 0.000000 34 H 4.431245 4.799368 4.800111 0.000000 35 H 2.815179 7.094636 4.787433 3.516000 0.000000 36 H 7.817490 8.578319 8.519939 5.223919 5.213512 37 H 9.068546 8.101935 9.159175 5.588496 6.807681 38 H 10.966564 8.793160 10.751222 6.967052 8.936011 39 H 9.400985 7.096579 9.311601 4.981699 8.066621 40 H 7.091197 6.244327 7.425652 2.739170 5.604194 41 H 3.370405 5.085564 3.914746 3.164306 4.529179 42 H 3.392302 7.889152 4.569774 6.930134 6.067627 43 H 2.136291 7.998697 4.033089 6.554382 4.565191 44 H 2.767005 5.160443 2.733237 3.624051 2.602011 45 H 4.082616 4.580867 3.813142 2.537028 3.036840 46 H 4.264415 7.234052 6.100547 2.668670 3.062565 47 H 4.444740 8.478992 6.765358 3.927144 2.525934 48 H 3.092323 7.761351 5.618333 3.761635 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.330171 0.000000 38 H 4.730961 2.467682 0.000000 39 H 6.296677 4.959806 4.299661 0.000000 40 H 4.747255 4.296779 4.960290 2.483230 0.000000 41 H 8.202141 8.751315 10.024782 7.302037 5.425035 42 H 11.084165 12.181372 13.848973 11.546777 9.481050 43 H 9.694760 11.092244 13.061759 11.508355 9.207660 44 H 6.001849 7.021835 8.977980 8.264164 6.083311 45 H 4.754626 5.406546 7.239352 6.639497 4.575245 46 H 5.824382 6.875258 8.441142 6.322047 3.976918 47 H 5.435298 7.019150 8.906699 7.513634 5.111944 48 H 6.733205 8.117068 9.917738 8.033232 5.644146 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956566 2.528133 0.000000 44 H 4.423493 5.905085 4.471729 0.000000 45 H 4.544740 7.153996 6.047053 1.775765 0.000000 46 H 3.529002 6.471535 6.104528 4.763967 4.385157 47 H 4.924856 6.946387 6.032739 4.946429 4.832045 48 H 3.566323 5.209226 4.607202 4.432550 4.734072 46 47 48 46 H 0.000000 47 H 1.777624 0.000000 48 H 1.772249 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343103 0.0740511 0.0660914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2686871852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2143252205 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000033 0.000019 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000001 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(RAPF) = -1794.24254086 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000001729 -0.000002160 2 9 -0.000000718 -0.000000018 -0.000001097 3 9 0.000001293 0.000001143 0.000000432 4 8 -0.000001177 0.000000965 0.000000894 5 7 -0.000001409 0.000000600 0.000000378 6 7 -0.000000722 0.000001107 0.000001582 7 7 -0.000002136 0.000001304 0.000000993 8 7 0.000001398 -0.000001167 -0.000000041 9 7 0.000000139 0.000000648 0.000000343 10 6 -0.000000974 -0.000000443 0.000000034 11 6 0.000000499 0.000001120 0.000000660 12 6 0.000000139 -0.000001398 -0.000000235 13 6 0.000002278 0.000001271 0.000000983 14 6 -0.000001180 -0.000000734 -0.000000298 15 6 0.000001449 -0.000000828 -0.000000404 16 6 -0.000001646 0.000000514 0.000000434 17 6 -0.000000184 -0.000000566 0.000000164 18 6 0.000000050 -0.000000543 -0.000001732 19 6 -0.000001348 0.000000324 0.000000837 20 6 -0.000000519 -0.000000427 -0.000000507 21 6 -0.000000640 -0.000000369 -0.000000447 22 6 -0.000000344 -0.000000345 -0.000000246 23 6 0.000000519 0.000000025 0.000000306 24 6 0.000000091 0.000000453 0.000000422 25 6 -0.000000146 0.000000059 -0.000000092 26 6 0.000000878 -0.000000506 -0.000000714 27 6 0.000000212 0.000000604 0.000000761 28 6 0.000000831 0.000000811 0.000000412 29 6 0.000000584 0.000000506 0.000000497 30 6 0.000000439 -0.000000028 -0.000000185 31 6 0.000000379 0.000000032 -0.000000362 32 1 -0.000001293 0.000001117 0.000001249 33 1 -0.000000742 0.000000432 0.000000569 34 1 0.000000816 -0.000000133 -0.000000771 35 1 0.000000365 -0.000001523 -0.000000321 36 1 -0.000000528 -0.000001171 -0.000000953 37 1 -0.000000760 -0.000000803 -0.000000327 38 1 -0.000001004 -0.000000320 0.000000001 39 1 0.000000377 0.000000658 0.000000243 40 1 0.000000517 0.000000309 0.000000021 41 1 0.000000687 0.000000610 0.000000571 42 1 0.000000786 0.000000479 0.000000132 43 1 0.000000302 -0.000000204 -0.000000378 44 1 -0.000000391 -0.000000626 0.000000184 45 1 -0.000000808 0.000000098 0.000000183 46 1 0.000000925 -0.000000156 -0.000000505 47 1 0.000001142 -0.000000752 -0.000000853 48 1 0.000001116 -0.000000398 -0.000000655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002278 RMS 0.000000806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002394 RMS 0.000000412 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.10D-10 DEPred=-4.22D-10 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.26D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00256 0.00284 0.00323 0.00474 0.00755 Eigenvalues --- 0.00959 0.01128 0.01152 0.01431 0.01535 Eigenvalues --- 0.01794 0.01894 0.02062 0.02066 0.02090 Eigenvalues --- 0.02115 0.02131 0.02140 0.02174 0.02175 Eigenvalues --- 0.02187 0.02204 0.02210 0.02211 0.02230 Eigenvalues --- 0.02240 0.02247 0.02255 0.02266 0.02348 Eigenvalues --- 0.02406 0.02485 0.02595 0.03367 0.04600 Eigenvalues --- 0.04744 0.04982 0.05354 0.05449 0.05556 Eigenvalues --- 0.05640 0.05797 0.06076 0.06426 0.07258 Eigenvalues --- 0.08065 0.08183 0.08490 0.09640 0.12815 Eigenvalues --- 0.15466 0.15798 0.15962 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16016 0.16034 0.16068 0.16728 0.17557 Eigenvalues --- 0.19246 0.20027 0.20889 0.22026 0.22417 Eigenvalues --- 0.22797 0.23042 0.23276 0.23448 0.23558 Eigenvalues --- 0.23986 0.24171 0.24547 0.24857 0.24943 Eigenvalues --- 0.25009 0.25068 0.25290 0.25744 0.25923 Eigenvalues --- 0.27007 0.28451 0.29258 0.29735 0.30669 Eigenvalues --- 0.32937 0.33452 0.34074 0.34427 0.34540 Eigenvalues --- 0.34616 0.34689 0.34978 0.35339 0.35413 Eigenvalues --- 0.35429 0.35432 0.35499 0.35503 0.35572 Eigenvalues --- 0.35814 0.35851 0.35955 0.36059 0.36756 Eigenvalues --- 0.40327 0.40786 0.41022 0.41693 0.42355 Eigenvalues --- 0.43153 0.44042 0.45361 0.45404 0.46078 Eigenvalues --- 0.46612 0.46912 0.47031 0.47489 0.47683 Eigenvalues --- 0.48052 0.48160 0.48685 0.50859 0.51703 Eigenvalues --- 0.53673 0.53769 0.55484 0.57413 0.57930 Eigenvalues --- 0.61876 0.64083 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.54389449D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.56362556D-03 Quartic linear search produced a step of -0.04415. Iteration 1 RMS(Cart)= 0.00005310 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 3.28635 -0.00000 0.00000 -0.00001 -0.00001 3.28634 R2 3.24382 0.00000 0.00000 -0.00000 -0.00000 3.24381 R3 2.56616 0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 0.00000 0.00000 1.84224 R7 2.54866 0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54756 R9 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 0.00000 0.00000 2.49635 R11 2.56604 0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 -0.00000 0.00000 0.00000 2.46123 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59959 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93835 -0.00000 0.00000 -0.00000 -0.00000 2.93834 R19 2.06259 -0.00000 -0.00000 -0.00000 -0.00000 2.06259 R20 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 R21 2.95482 0.00000 -0.00000 0.00001 0.00000 2.95482 R22 2.87260 0.00000 -0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 0.00000 -0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 -0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05097 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 -0.00000 -0.00000 0.00000 0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 -0.00000 0.00000 -0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 -0.00000 0.00000 0.00000 1.56260 A2 1.86042 0.00000 -0.00000 0.00001 0.00001 1.86043 A3 1.91552 -0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 -0.00000 -0.00000 0.00000 0.00000 2.10059 A5 2.26117 0.00000 0.00000 -0.00000 -0.00000 2.26116 A6 1.78255 -0.00000 -0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 0.00000 0.00000 2.14820 A12 1.92817 0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 -0.00000 -0.00000 0.00000 0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94111 0.00000 -0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 -0.00000 0.00000 0.00000 1.85839 A18 1.93054 0.00000 0.00000 -0.00001 -0.00000 1.93054 A19 1.91934 0.00000 -0.00000 0.00000 0.00000 1.91934 A20 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92149 -0.00000 -0.00000 -0.00000 -0.00000 1.92149 A22 1.92890 0.00000 0.00000 -0.00001 -0.00001 1.92889 A23 1.86861 -0.00000 -0.00000 -0.00000 -0.00000 1.86861 A24 1.91483 -0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89898 0.00000 0.00000 0.00000 0.00000 1.89899 A26 1.93038 0.00000 -0.00000 0.00001 0.00001 1.93039 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93620 A28 1.91501 -0.00000 -0.00000 -0.00001 -0.00001 1.91500 A29 1.89021 0.00000 -0.00000 0.00001 0.00001 1.89022 A30 1.91551 0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91165 -0.00000 0.00000 -0.00001 -0.00000 1.91164 A32 1.89462 0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 -0.00000 0.00001 0.00001 1.91638 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 0.00000 0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89416 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14705 0.00000 0.00000 0.00000 0.00000 2.14705 A41 2.15505 -0.00000 -0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 0.00000 -0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 0.00000 0.00000 2.08319 A47 2.20946 -0.00000 0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 0.00000 -0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10785 0.00000 -0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 -0.00000 0.00000 0.00000 2.09213 A61 2.08764 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A64 2.07896 0.00000 -0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 -0.00000 -0.00000 -0.00001 -0.00001 2.09784 A67 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 -0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 -0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 0.00000 0.00000 2.14434 A84 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 A85 3.14473 -0.00000 0.00000 -0.00000 0.00000 3.14473 D1 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00078 D2 -3.14070 0.00000 0.00000 0.00002 0.00002 -3.14068 D3 0.00840 -0.00000 -0.00000 -0.00001 -0.00001 0.00839 D4 -3.10463 -0.00000 -0.00000 -0.00000 -0.00000 -3.10463 D5 1.18931 -0.00000 0.00000 0.00001 0.00001 1.18933 D6 -0.92877 0.00000 0.00000 0.00002 0.00002 -0.92875 D7 -3.03230 0.00000 0.00000 0.00001 0.00001 -3.03229 D8 0.01234 -0.00000 -0.00000 -0.00001 -0.00001 0.01232 D9 3.04807 -0.00000 -0.00000 -0.00002 -0.00002 3.04805 D10 -0.01516 0.00000 -0.00000 0.00001 0.00001 -0.01515 D11 3.12938 0.00000 0.00000 0.00001 0.00001 3.12939 D12 -3.03822 0.00000 -0.00000 0.00001 0.00001 -3.03821 D13 0.10632 0.00000 -0.00000 0.00001 0.00001 0.10633 D14 -1.58723 0.00000 -0.00000 0.00003 0.00003 -1.58720 D15 2.55586 0.00000 -0.00000 0.00004 0.00004 2.55589 D16 0.50357 0.00000 -0.00000 0.00004 0.00004 0.50361 D17 1.42502 0.00000 -0.00000 0.00003 0.00003 1.42505 D18 -0.71508 -0.00000 -0.00000 0.00004 0.00003 -0.71504 D19 -2.76736 0.00000 -0.00000 0.00004 0.00004 -2.76732 D20 -0.00607 0.00000 0.00000 0.00001 0.00002 -0.00605 D21 3.12778 0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 -0.00000 -0.00001 -0.00001 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13422 D26 -0.00713 -0.00000 -0.00000 -0.00001 -0.00001 -0.00715 D27 3.13276 -0.00000 0.00000 -0.00002 -0.00002 3.13274 D28 0.01400 -0.00000 -0.00000 0.00000 0.00000 0.01400 D29 -3.14048 -0.00000 -0.00000 0.00000 0.00000 -3.14048 D30 0.88139 -0.00000 -0.00000 0.00003 0.00003 0.88141 D31 3.00785 -0.00000 -0.00000 0.00002 0.00002 3.00787 D32 -1.16136 0.00000 -0.00000 0.00003 0.00003 -1.16133 D33 3.01121 0.00000 -0.00000 0.00003 0.00002 3.01124 D34 -1.14551 -0.00000 -0.00000 0.00002 0.00002 -1.14550 D35 0.96847 0.00000 -0.00000 0.00003 0.00003 0.96849 D36 -1.17282 -0.00000 -0.00000 0.00002 0.00002 -1.17280 D37 0.95364 -0.00000 -0.00000 0.00001 0.00001 0.95365 D38 3.06762 0.00000 -0.00000 0.00002 0.00002 3.06764 D39 -1.02052 0.00000 0.00000 0.00001 0.00001 -1.02050 D40 1.09890 0.00000 -0.00000 0.00001 0.00001 1.09891 D41 -3.11898 0.00000 -0.00000 0.00001 0.00001 -3.11897 D42 3.14065 0.00000 0.00000 0.00002 0.00002 3.14067 D43 -1.02312 0.00000 -0.00000 0.00002 0.00002 -1.02310 D44 1.04218 0.00000 -0.00000 0.00002 0.00002 1.04220 D45 1.04570 -0.00000 -0.00000 0.00001 0.00001 1.04571 D46 -3.11807 -0.00000 -0.00000 0.00001 0.00001 -3.11806 D47 -1.05277 -0.00000 -0.00000 0.00001 0.00001 -1.05276 D48 -0.04914 -0.00000 0.00000 -0.00001 -0.00001 -0.04915 D49 3.13919 -0.00000 0.00000 -0.00001 -0.00001 3.13918 D50 2.02704 -0.00000 0.00000 -0.00001 -0.00001 2.02702 D51 -1.06781 -0.00000 0.00000 -0.00002 -0.00001 -1.06783 D52 -2.15173 0.00000 0.00000 -0.00001 -0.00001 -2.15174 D53 1.03661 0.00000 0.00000 -0.00001 -0.00001 1.03660 D54 0.99811 -0.00000 -0.00000 0.00001 0.00001 0.99812 D55 3.09736 -0.00000 -0.00000 0.00001 0.00001 3.09737 D56 -1.08687 -0.00000 -0.00000 0.00001 0.00001 -1.08686 D57 -1.12101 0.00000 -0.00000 0.00002 0.00002 -1.12099 D58 0.97824 0.00000 -0.00000 0.00002 0.00002 0.97826 D59 3.07720 0.00000 -0.00000 0.00001 0.00001 3.07721 D60 3.08379 0.00000 -0.00000 0.00002 0.00002 3.08381 D61 -1.10015 0.00000 -0.00000 0.00002 0.00002 -1.10013 D62 0.99881 0.00000 -0.00000 0.00002 0.00002 0.99883 D63 2.33907 -0.00000 0.00000 -0.00005 -0.00005 2.33902 D64 -0.80066 -0.00000 0.00000 -0.00004 -0.00004 -0.80071 D65 -1.81232 0.00000 0.00000 -0.00005 -0.00005 -1.81237 D66 1.33113 -0.00000 0.00000 -0.00005 -0.00004 1.33109 D67 0.27651 -0.00000 0.00000 -0.00006 -0.00006 0.27645 D68 -2.86323 -0.00000 0.00000 -0.00005 -0.00005 -2.86328 D69 -0.01429 0.00000 0.00000 0.00001 0.00001 -0.01428 D70 3.14129 0.00000 0.00000 0.00001 0.00001 3.14130 D71 3.09599 0.00000 0.00000 -0.00000 -0.00000 3.09599 D72 -0.03161 -0.00000 -0.00000 -0.00000 -0.00000 -0.03162 D73 2.84877 -0.00000 -0.00000 -0.00001 -0.00001 2.84875 D74 -0.29229 -0.00000 0.00000 -0.00001 -0.00001 -0.29231 D75 -0.30748 -0.00000 0.00000 -0.00001 -0.00001 -0.30749 D76 2.83464 -0.00000 0.00000 -0.00001 -0.00001 2.83463 D77 3.12861 -0.00000 0.00000 -0.00000 -0.00000 3.12861 D78 -0.03688 -0.00000 0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01351 -0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D80 3.10419 -0.00000 -0.00000 -0.00000 -0.00000 3.10419 D81 -3.13199 -0.00000 -0.00000 0.00000 0.00000 -3.13199 D82 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13794 0.00000 -0.00000 0.00000 0.00000 -3.13793 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11092 0.00000 -0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D90 0.00306 0.00000 -0.00000 0.00000 0.00000 0.00306 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13865 -0.00000 -0.00000 -0.00000 -0.00000 3.13865 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00639 -0.00000 -0.00000 -0.00000 -0.00000 -0.00640 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 -0.00000 0.00000 0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13920 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.09795 -0.00000 0.00000 -0.00000 0.00000 -3.09795 D102 0.02884 -0.00000 -0.00000 0.00000 0.00000 0.02884 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12604 0.00000 -0.00000 0.00000 0.00000 3.12605 D105 -0.03498 -0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 -0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 -0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01480 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12439 -0.00000 0.00000 -0.00001 -0.00001 -3.12440 D113 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 -0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D120 0.00201 -0.00000 -0.00000 0.00000 -0.00000 0.00201 D121 3.13168 0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00983 0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.668297D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999286 7.959726 6.675904 2 9 0 -2.063165 10.765507 2.813085 3 9 0 2.427579 9.542501 0.018873 4 8 0 1.046609 8.398322 4.455720 5 7 0 1.090185 11.115109 5.117329 6 7 0 2.053116 10.812504 6.011843 7 7 0 2.797423 12.354258 4.528554 8 7 0 -0.522961 7.365887 6.469201 9 7 0 3.813692 4.338215 11.955765 10 6 0 3.050569 11.583686 5.617589 11 6 0 1.555148 12.024669 4.237609 12 6 0 -0.155373 10.396150 5.119143 13 6 0 -0.093951 9.161687 4.175715 14 6 0 -1.386777 8.299678 4.350256 15 6 0 -1.356068 7.073843 3.430473 16 6 0 -1.512267 7.858298 5.779907 17 6 0 -2.204176 7.293530 8.043580 18 6 0 -0.885890 7.047007 7.757218 19 6 0 3.019738 4.803126 11.245045 20 6 0 0.115688 6.481186 8.667449 21 6 0 -0.088016 6.462431 10.054435 22 6 0 0.859029 5.911222 10.902685 23 6 0 2.039954 5.372365 10.372617 24 6 0 2.258771 5.396900 8.988808 25 6 0 1.303137 5.947158 8.148181 26 6 0 0.035508 9.647352 2.741100 27 6 0 1.179916 9.351910 2.001177 28 6 0 1.317050 9.840912 0.709459 29 6 0 0.344227 10.630296 0.110981 30 6 0 -0.802614 10.932700 0.839190 31 6 0 -0.936527 10.440556 2.128152 32 1 0 3.996145 11.594983 6.141600 33 1 0 0.959206 12.408279 3.421410 34 1 0 0.910454 8.007826 5.338524 35 1 0 -2.250990 8.922262 4.101052 36 1 0 -2.742770 7.096993 8.959774 37 1 0 -0.985769 6.902757 10.477986 38 1 0 0.700210 5.901725 11.976267 39 1 0 3.176194 4.982200 8.583469 40 1 0 1.464583 5.963621 7.075617 41 1 0 1.962430 8.751427 2.448346 42 1 0 0.488686 10.997088 -0.899513 43 1 0 -1.595488 11.545037 0.422388 44 1 0 -0.964977 11.065805 4.823472 45 1 0 -0.323918 10.071355 6.147650 46 1 0 -0.463129 6.479661 3.635694 47 1 0 -2.239816 6.449303 3.586637 48 1 0 -1.330674 7.384003 2.382540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865193 0.000000 3 F 8.733390 5.428642 0.000000 4 O 4.635822 4.239400 4.785586 0.000000 5 N 5.395310 3.921145 5.500542 2.796525 0.000000 6 N 5.840042 5.213256 6.137493 3.043493 1.348690 7 N 7.584514 5.393726 5.327286 4.326671 2.190162 8 N 2.554907 5.224636 7.419573 2.753830 4.299588 9 N 9.349274 12.626802 13.095621 8.966153 10.005398 10 C 7.131189 5.889392 5.991676 3.938571 2.076760 11 C 6.573577 4.087413 4.971924 3.668320 1.348109 12 C 4.055553 3.015626 5.780407 2.424089 1.438165 13 C 4.017042 2.882153 4.876727 1.400716 2.470763 14 C 2.850332 2.983406 5.903795 2.437667 3.827583 15 C 3.744032 3.809139 5.661207 2.928862 5.016120 16 C 1.739058 4.190154 7.179724 2.931373 4.221207 17 C 1.716553 6.279537 9.534513 4.965975 5.832686 18 C 2.543371 6.297434 8.780009 4.057154 5.236730 19 C 8.189616 11.510162 12.199969 7.931810 9.006287 20 C 3.981882 7.574720 9.461202 4.720242 5.918297 21 C 4.704450 8.651868 10.794792 6.031638 6.885535 22 C 6.078539 9.876484 11.580324 6.912613 7.784871 23 C 6.764174 10.152246 11.168719 6.719585 7.842144 24 C 6.290053 9.254223 9.883028 5.570167 7.003703 25 C 4.972813 7.937993 8.959716 4.439401 5.994925 26 C 5.247927 2.379051 3.625399 2.349962 2.985484 27 C 6.423159 3.629742 2.350003 2.636642 3.581525 28 C 7.600532 4.087294 1.341355 4.023515 4.593948 29 C 7.836405 3.621489 2.352050 4.934755 5.084783 30 C 6.908775 2.348021 3.611056 4.787691 4.681713 31 C 5.575979 1.357955 4.070966 3.677107 3.673929 32 H 7.901685 6.962922 6.645364 4.664825 3.118335 33 H 6.786089 3.493349 4.684662 4.142123 2.136722 34 H 4.132428 4.777558 5.740695 0.974869 3.120327 35 H 2.848910 2.256477 6.240023 3.357747 4.123694 36 H 2.454826 7.190386 10.613799 6.028214 6.752865 37 H 4.430266 8.650568 11.314249 6.529546 7.126720 38 H 6.783472 10.735760 12.618175 7.931685 8.624181 39 H 7.116250 9.705404 9.731859 5.765704 7.346982 40 H 4.906152 7.326138 7.970783 3.600880 5.523848 41 H 6.566404 4.516079 2.597018 2.234493 3.670323 42 H 8.875723 4.510982 2.592020 5.978577 6.047984 43 H 7.343812 2.557698 4.511989 5.757626 5.425878 44 H 4.149415 2.310379 6.075694 3.361128 2.076649 45 H 3.449003 3.824415 6.738867 2.745908 2.037319 46 H 4.226767 4.648148 5.551448 2.575463 5.108366 47 H 3.521611 4.388531 6.639382 3.918491 5.933099 48 H 4.642058 3.486615 4.936649 3.313366 5.221186 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327183 6.298802 0.000000 9 N 8.963607 10.975118 7.620745 0.000000 10 C 1.321011 1.357889 5.593316 9.656691 0.000000 11 C 2.205726 1.317773 5.568014 11.124411 2.082089 12 C 2.418199 3.591933 3.337704 9.959491 3.454960 13 C 3.272073 4.321695 2.944321 9.953127 4.222924 14 C 4.572530 5.829145 2.471451 10.029049 5.663998 15 C 5.680105 6.807352 3.164368 10.338795 6.673875 16 C 4.636064 6.352399 1.302428 8.882457 5.892736 17 C 5.885207 7.936143 2.304428 7.762333 7.204389 18 C 5.085574 7.222049 1.375642 6.859404 6.376142 19 C 8.027040 10.108425 6.475118 1.162596 8.811651 20 C 5.437479 7.669102 2.454152 5.392642 6.629531 21 C 6.312696 8.577572 3.722810 4.832254 7.467501 22 C 7.026289 9.268206 4.866388 3.509040 8.056795 23 C 6.972204 9.136392 5.077334 2.592676 7.887467 24 C 6.183314 8.281838 4.238322 3.513037 7.090020 25 C 5.366377 7.509030 2.857692 4.836247 6.420893 26 C 4.015729 4.260341 4.406325 11.285905 4.595016 27 C 4.356749 4.244768 5.177578 11.452849 4.643125 28 C 5.440686 4.805611 6.533453 12.766844 5.489271 29 C 6.146030 5.339023 7.199676 13.853750 6.209346 30 C 5.909822 5.347196 6.670636 13.725005 6.172836 31 C 4.915218 4.833897 5.335666 12.505404 5.420318 32 H 2.098683 2.148337 6.197975 9.300457 1.081124 33 H 3.233184 2.146561 6.075488 12.087565 3.142762 34 H 3.102459 4.807097 1.935250 8.104487 4.176691 35 H 5.074394 6.119463 3.319114 10.931166 6.122875 36 H 6.745061 8.829965 3.347060 7.718420 8.053781 37 H 6.668386 8.912191 4.061901 5.638752 7.862988 38 H 7.843498 10.074816 5.828182 3.484071 8.845432 39 H 6.470472 8.422176 4.882197 3.491919 7.238222 40 H 4.998965 7.007442 2.506875 5.654742 6.018832 41 H 4.117618 4.243214 4.925867 10.643995 4.387464 42 H 7.088608 6.052775 8.276895 14.854442 7.027088 43 H 6.714979 6.067380 7.428294 14.636130 6.969753 44 H 3.253502 3.987824 4.073474 10.907142 4.125946 45 H 2.493599 4.192360 2.731770 9.150023 3.735675 46 H 5.545368 6.777853 2.969467 9.596904 6.505771 47 H 6.583952 7.818534 3.478059 10.542484 7.646884 48 H 6.031293 6.808083 4.165756 11.286628 6.877367 11 12 13 14 15 11 C 0.000000 12 C 2.520924 0.000000 13 C 3.304546 1.554904 0.000000 14 C 4.747964 2.550047 1.563625 0.000000 15 C 5.799769 3.915482 2.550964 1.532845 0.000000 16 C 5.398738 2.952705 2.506766 1.501489 2.481856 17 C 7.141541 4.730346 4.785754 3.914220 4.695563 18 C 6.566844 4.325489 4.233935 3.664350 4.352300 19 C 10.168572 8.881999 8.869472 8.898391 9.239663 20 C 7.240561 5.290642 5.234951 4.919600 5.472041 21 C 8.214252 6.311560 6.468799 6.131877 6.771902 22 C 9.070946 7.388704 7.531655 7.326848 7.879867 23 C 9.062367 7.593211 7.570608 7.521999 7.913366 24 C 8.185127 6.767193 6.547884 6.575128 6.839173 25 C 7.231336 5.576365 5.297692 5.214808 5.531506 26 C 3.193819 2.500444 1.520115 2.535449 3.005772 27 C 3.505149 3.548964 2.527358 3.635007 3.696442 28 C 4.156120 4.682054 3.803577 4.789726 4.712339 29 C 4.521025 5.038463 4.344062 5.138054 5.153482 30 C 4.277931 4.361744 3.843318 4.427373 4.681008 31 C 3.628728 3.091634 2.556942 3.118305 3.634117 32 H 3.125424 4.440464 5.149225 6.560777 7.512463 33 H 1.080964 2.858888 3.495493 4.821513 5.815219 34 H 4.214579 2.624539 1.921549 2.517760 3.106461 35 H 4.912257 2.756895 2.171570 1.093882 2.160373 36 H 8.065540 5.685904 5.845206 4.953063 5.700584 37 H 8.463601 6.450624 6.754016 6.297720 7.059309 38 H 9.904958 8.243302 8.491564 8.262067 8.867511 39 H 8.432714 7.239596 6.898570 7.053117 7.174242 40 H 6.693190 5.108753 4.589781 4.584213 4.740858 41 H 3.752526 3.784621 2.716766 3.877953 3.845944 42 H 5.346334 6.082776 5.428269 6.193017 6.127295 43 H 4.971164 5.045135 4.692807 5.099418 5.394207 44 H 2.759290 1.091475 2.191789 2.837835 4.246075 45 H 3.315808 1.091662 2.183783 2.738455 4.175340 46 H 5.931514 4.199312 2.760648 2.162449 1.092020 47 H 6.775708 4.719225 3.508387 2.175932 1.093366 48 H 5.771051 4.235961 2.811605 2.171063 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227173 1.371369 0.000000 19 C 7.729222 6.613680 5.696830 0.000000 20 C 3.589508 2.535918 1.466912 4.230058 0.000000 21 C 4.716834 3.035192 2.501107 3.718734 1.401990 22 C 5.971348 4.412310 3.772097 2.452295 2.423571 23 C 6.315941 5.208448 4.266767 1.430084 2.799979 24 C 5.529580 4.940502 3.758798 2.454025 2.423171 25 C 4.145802 3.758311 2.480798 3.721034 1.401735 26 C 3.851061 6.218758 5.724702 10.231775 6.719571 27 C 4.874170 7.224932 6.535453 10.465442 7.335722 28 C 6.135572 8.525111 7.894920 11.801568 8.721275 29 C 6.577786 8.975215 8.533352 12.848410 9.512123 30 C 5.862273 8.192141 7.935028 12.667433 9.052121 31 C 4.509418 6.819311 6.573061 11.425864 7.716616 32 H 6.666052 7.782288 6.865026 8.551482 6.898462 33 H 5.689729 7.584991 7.137706 11.103755 7.960079 34 H 2.467135 4.186701 3.162294 7.043164 3.747535 35 H 2.120445 4.265969 4.329854 9.786955 5.693154 36 H 3.493605 1.080797 2.212836 6.609901 2.938614 37 H 4.823091 2.750191 2.726420 4.587038 2.160781 38 H 6.864264 5.083170 4.650566 2.668673 3.409651 39 H 6.173619 5.880655 4.631053 2.672177 3.408916 40 H 3.759029 4.020622 2.676383 4.598846 2.149726 41 H 4.895968 7.126901 6.261158 9.699942 6.873259 42 H 7.646599 10.047227 9.614135 13.865846 10.585805 43 H 6.503998 8.748050 8.633397 13.560368 9.826074 44 H 3.391519 5.112218 4.976330 9.815075 6.079698 45 H 2.538707 3.853081 3.471773 8.057152 4.408169 46 H 2.756625 4.808647 4.181814 8.534831 5.064937 47 H 2.706479 4.536335 4.425394 9.435254 5.600363 48 H 3.435118 5.728749 5.403570 10.204460 6.512075 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788965 2.426259 1.401217 0.000000 25 C 2.415495 2.790307 2.412758 1.386606 0.000000 26 C 7.977709 9.013785 8.974038 7.876744 6.673443 27 C 8.649376 9.548725 9.308998 8.101421 7.028028 28 C 10.035782 10.934080 10.670854 9.443712 8.396196 29 C 10.790283 11.789638 11.654291 10.481876 9.351357 30 C 10.267166 11.368828 11.396655 10.316658 9.094568 31 C 8.909063 10.036499 10.125077 9.094888 7.838843 32 H 7.637653 8.050750 7.774906 7.038558 6.570890 33 H 8.969214 9.909150 9.949440 9.046779 8.012910 34 H 5.062114 5.946283 5.793403 4.686093 3.506383 35 H 6.794998 8.062307 8.387282 7.527037 6.153236 36 H 2.940862 4.260741 5.276828 5.282668 4.283710 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875543 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395987 3.875034 3.398653 2.147605 1.084772 41 H 8.203439 8.986663 8.614995 7.356515 6.386447 42 H 11.869485 12.856713 12.692709 11.501052 10.393551 43 H 10.994621 12.149122 12.260725 11.226685 9.971267 44 H 7.023040 8.176403 8.499287 7.738156 6.511419 45 H 5.323810 6.427786 6.746758 6.049215 4.863994 46 H 6.429715 7.408129 7.271702 6.102208 4.875017 47 H 6.816364 7.963475 8.094798 7.108326 5.797616 48 H 7.826331 8.919460 8.902199 7.776598 6.499546 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824715 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729628 2.396937 1.386204 32 H 5.571652 5.486860 6.305749 7.115862 7.182079 33 H 2.989775 3.377450 3.751547 3.807672 3.456763 34 H 3.193773 3.607916 4.995375 5.875812 5.633249 35 H 2.757408 4.045391 5.007767 5.056995 4.096266 36 H 7.272899 8.300253 9.595777 10.015734 9.188076 37 H 8.272558 9.085419 10.457526 11.096767 10.448942 38 H 9.987986 10.565809 11.951513 12.777759 12.312745 39 H 8.109305 8.148992 9.437348 10.569015 10.545769 40 H 5.865165 6.108312 7.455409 8.458085 8.290051 41 H 2.145091 1.082991 2.151098 3.407639 3.872055 42 H 3.909121 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873661 3.386640 2.167076 1.085048 44 H 2.710950 3.937429 4.861389 4.910321 3.989810 45 H 3.451601 4.469044 5.685051 6.099197 5.399149 46 H 3.329145 3.690672 4.798947 5.504834 5.269274 47 H 4.014916 4.757455 5.694950 6.019814 5.451134 48 H 2.667915 3.212656 3.980709 4.301591 3.905640 31 32 33 34 35 31 C 0.000000 32 H 6.463104 0.000000 33 H 3.022954 4.157388 0.000000 34 H 4.431253 4.799388 4.800176 0.000000 35 H 2.815202 7.094644 4.787441 3.516000 0.000000 36 H 7.817480 8.578286 8.519851 5.223898 5.213505 37 H 9.068527 8.101895 9.159092 5.588462 6.807678 38 H 10.966553 8.793163 10.751181 6.967030 8.936009 39 H 9.401024 7.096757 9.311742 4.981733 8.066628 40 H 7.091240 6.244473 7.425782 2.739220 5.604202 41 H 3.370405 5.085463 3.914828 3.164289 4.529187 42 H 3.392302 7.889044 4.569817 6.930129 6.067650 43 H 2.136291 7.998640 4.033087 6.554388 4.565216 44 H 2.767037 5.160447 2.733220 3.624052 2.602018 45 H 4.082642 4.580876 3.813135 2.537028 3.036872 46 H 4.264443 7.234031 6.100612 2.668641 3.062565 47 H 4.444754 8.478978 6.765385 3.927124 2.525920 48 H 3.092342 7.761307 5.618376 3.761602 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.330182 0.000000 38 H 4.730963 2.467679 0.000000 39 H 6.296673 4.959805 4.299663 0.000000 40 H 4.747252 4.296780 4.960290 2.483228 0.000000 41 H 8.202119 8.751262 10.024734 7.302057 5.425067 42 H 11.084160 12.181341 13.848942 11.546798 9.481079 43 H 9.694757 11.092231 13.061751 11.508390 9.207698 44 H 6.001751 7.021747 8.977921 8.264208 6.083354 45 H 4.754547 5.406466 7.239298 6.639541 4.575297 46 H 5.824405 6.875254 8.441121 6.321989 3.976863 47 H 5.435354 7.019185 8.906711 7.513581 5.111892 48 H 6.733231 8.117069 9.917724 8.033184 5.644105 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423491 5.905117 4.471772 0.000000 45 H 4.544717 7.154007 6.047087 1.775763 0.000000 46 H 3.529030 6.471569 6.104556 4.763967 4.385153 47 H 4.924871 6.946410 6.032755 4.946420 4.832051 48 H 3.566330 5.209254 4.607226 4.432555 4.734076 46 47 48 46 H 0.000000 47 H 1.777624 0.000000 48 H 1.772249 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343110 0.0740509 0.0660915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2691395214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2147775545 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000016 0.000021 -0.000024 Rot= 1.000000 -0.000001 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(RAPF) = -1794.24254086 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 -0.000000419 -0.000001424 2 9 -0.000000317 -0.000000578 -0.000000012 3 9 0.000001599 0.000000984 0.000000334 4 8 0.000000654 -0.000000401 0.000001158 5 7 -0.000001497 0.000002150 -0.000000218 6 7 0.000000661 -0.000000139 0.000000437 7 7 -0.000001257 0.000000905 0.000000468 8 7 -0.000000038 -0.000000062 0.000000092 9 7 0.000000015 0.000000733 0.000000282 10 6 -0.000001616 0.000000695 0.000001965 11 6 -0.000000113 -0.000000032 0.000000950 12 6 -0.000001761 -0.000000697 -0.000000247 13 6 0.000001445 0.000001021 0.000000649 14 6 -0.000000774 -0.000001200 -0.000000697 15 6 0.000000812 -0.000000040 -0.000000898 16 6 -0.000000062 -0.000001255 -0.000000127 17 6 -0.000000517 -0.000001467 -0.000000240 18 6 0.000000295 -0.000000541 -0.000001349 19 6 -0.000000957 0.000000108 0.000001155 20 6 -0.000000361 -0.000000296 -0.000000229 21 6 -0.000000467 -0.000000517 -0.000000310 22 6 -0.000000556 -0.000000305 0.000000116 23 6 -0.000000090 0.000000394 -0.000000290 24 6 0.000000191 0.000000340 0.000000210 25 6 0.000000213 0.000000048 -0.000000114 26 6 0.000000200 -0.000000466 -0.000000819 27 6 0.000000071 0.000000689 0.000000610 28 6 0.000000617 0.000000692 0.000000708 29 6 0.000000341 0.000000711 0.000000312 30 6 0.000000837 -0.000000168 -0.000000398 31 6 0.000000529 -0.000000404 0.000000667 32 1 -0.000001218 0.000001231 0.000001174 33 1 -0.000000950 0.000000288 0.000000412 34 1 0.000000579 0.000000470 -0.000001056 35 1 0.000000651 -0.000000329 -0.000000624 36 1 -0.000000361 -0.000001353 -0.000000900 37 1 -0.000000857 -0.000000806 -0.000000505 38 1 -0.000000807 -0.000000412 -0.000000091 39 1 0.000000366 0.000000669 0.000000409 40 1 0.000000417 0.000000295 0.000000007 41 1 0.000000774 0.000000768 0.000000430 42 1 0.000000838 0.000000512 0.000000138 43 1 0.000000260 -0.000000154 -0.000000307 44 1 -0.000000654 -0.000000033 -0.000000108 45 1 -0.000000649 -0.000000150 -0.000000185 46 1 0.000001296 -0.000000137 -0.000000263 47 1 0.000001251 -0.000000810 -0.000000723 48 1 0.000001267 -0.000000528 -0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002150 RMS 0.000000739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001365 RMS 0.000000285 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.33D-10 DEPred=-1.67D-10 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.90D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Eigenvalues --- 0.00233 0.00284 0.00315 0.00433 0.00743 Eigenvalues --- 0.00966 0.01101 0.01159 0.01418 0.01547 Eigenvalues --- 0.01795 0.01894 0.02054 0.02067 0.02098 Eigenvalues --- 0.02125 0.02131 0.02140 0.02174 0.02175 Eigenvalues --- 0.02199 0.02203 0.02210 0.02212 0.02230 Eigenvalues --- 0.02240 0.02247 0.02253 0.02272 0.02388 Eigenvalues --- 0.02420 0.02486 0.02723 0.03522 0.04716 Eigenvalues --- 0.04775 0.04999 0.05331 0.05549 0.05607 Eigenvalues --- 0.05640 0.05906 0.06349 0.06765 0.07287 Eigenvalues --- 0.07937 0.08077 0.08446 0.09645 0.12862 Eigenvalues --- 0.15504 0.15824 0.15960 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16021 0.16035 0.16142 0.16631 0.17436 Eigenvalues --- 0.19242 0.20046 0.20853 0.22028 0.22406 Eigenvalues --- 0.22753 0.23026 0.23197 0.23490 0.23557 Eigenvalues --- 0.23982 0.24171 0.24498 0.24910 0.25002 Eigenvalues --- 0.25054 0.25161 0.25281 0.25781 0.25893 Eigenvalues --- 0.27329 0.28568 0.29259 0.30163 0.30488 Eigenvalues --- 0.33264 0.33626 0.34164 0.34428 0.34555 Eigenvalues --- 0.34618 0.34716 0.34941 0.35342 0.35414 Eigenvalues --- 0.35429 0.35457 0.35499 0.35501 0.35649 Eigenvalues --- 0.35830 0.35861 0.35959 0.36242 0.36970 Eigenvalues --- 0.40445 0.40989 0.41141 0.41717 0.42363 Eigenvalues --- 0.43364 0.44724 0.45385 0.45400 0.46142 Eigenvalues --- 0.46612 0.46933 0.47073 0.47638 0.47831 Eigenvalues --- 0.48129 0.48304 0.48678 0.51034 0.51812 Eigenvalues --- 0.53670 0.53748 0.55962 0.57496 0.58706 Eigenvalues --- 0.61624 0.64690 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.28744746D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33342432D-03 Quartic linear search produced a step of -0.20015. Iteration 1 RMS(Cart)= 0.00003168 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 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24381 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 0.00000 0.00000 -0.00000 0.00000 2.64697 R6 1.84224 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 -0.00000 -0.00000 0.00000 -0.00000 2.54756 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 -0.00000 0.00000 0.00000 2.46123 R14 2.59959 -0.00000 0.00000 -0.00000 -0.00000 2.59959 R15 2.19699 0.00000 -0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93834 0.00000 0.00000 -0.00000 -0.00000 2.93834 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 -0.00000 -0.00000 0.00000 -0.00000 2.06294 R21 2.95482 0.00000 -0.00000 0.00000 0.00000 2.95483 R22 2.87260 -0.00000 -0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 -0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 0.00000 2.06362 R27 2.06616 0.00000 -0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 0.00000 -0.00000 2.06578 R29 2.59151 0.00000 -0.00000 0.00000 0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 -0.00000 0.00000 0.00000 2.61866 R36 2.05211 0.00000 -0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 -0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 -0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 -0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 -0.00000 0.00000 0.00000 2.62030 R41 2.05098 0.00000 -0.00000 0.00000 0.00000 2.05098 R42 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R43 2.63510 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 0.00000 -0.00000 0.00001 0.00000 1.86043 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A5 2.26116 0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 -0.00000 0.00000 0.00000 1.78328 A8 1.96359 -0.00000 0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 -0.00000 -0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 -0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94111 -0.00000 -0.00000 0.00000 0.00000 1.94112 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85839 -0.00000 -0.00000 -0.00000 -0.00000 1.85838 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91934 0.00000 -0.00000 0.00000 0.00000 1.91934 A20 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 0.00000 1.86861 A24 1.91483 0.00000 -0.00000 -0.00000 -0.00000 1.91483 A25 1.89899 0.00000 -0.00000 0.00000 0.00000 1.89899 A26 1.93039 -0.00000 -0.00000 -0.00001 -0.00001 1.93038 A27 1.93620 -0.00000 -0.00000 -0.00000 -0.00000 1.93620 A28 1.91500 0.00000 0.00000 -0.00000 -0.00000 1.91500 A29 1.89022 -0.00000 -0.00000 0.00000 -0.00000 1.89022 A30 1.91551 -0.00000 -0.00000 0.00000 0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 -0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89416 -0.00000 0.00000 -0.00000 0.00000 1.89417 A39 1.98109 0.00000 -0.00000 0.00000 0.00000 1.98109 A40 2.14705 -0.00000 -0.00000 0.00000 0.00000 2.14706 A41 2.15504 -0.00000 0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 0.00000 -0.00000 0.00000 0.00000 2.24383 A45 1.99046 0.00000 -0.00000 0.00000 0.00000 1.99046 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08319 A47 2.20945 0.00000 0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 -0.00000 -0.00000 0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 -0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 -0.00000 -0.00000 0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 -0.00000 0.00000 0.00000 2.09101 A55 2.10481 0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 -0.00000 -0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A58 2.09723 0.00000 -0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 0.00000 -0.00000 2.09213 A61 2.08765 0.00000 -0.00000 0.00000 0.00000 2.08765 A62 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10340 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13707 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 0.00000 2.08446 A71 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 -0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 -0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 -0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 -0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 -0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 -0.00000 0.00000 0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14434 A84 3.13972 0.00000 -0.00000 0.00001 0.00001 3.13973 A85 3.14473 -0.00000 -0.00000 -0.00001 -0.00001 3.14472 D1 -0.00078 -0.00000 -0.00000 -0.00000 -0.00001 -0.00079 D2 -3.14068 -0.00000 -0.00000 0.00000 -0.00000 -3.14068 D3 0.00839 0.00000 0.00000 0.00000 0.00001 0.00839 D4 -3.10463 0.00000 0.00000 0.00000 0.00000 -3.10462 D5 1.18933 0.00000 -0.00000 0.00002 0.00001 1.18934 D6 -0.92875 -0.00000 -0.00000 0.00001 0.00001 -0.92875 D7 -3.03229 0.00000 -0.00000 0.00002 0.00002 -3.03227 D8 0.01232 0.00000 0.00000 0.00001 0.00001 0.01233 D9 3.04805 0.00000 0.00000 -0.00000 0.00000 3.04806 D10 -0.01515 -0.00000 -0.00000 -0.00001 -0.00001 -0.01516 D11 3.12939 -0.00000 -0.00000 -0.00000 -0.00000 3.12938 D12 -3.03821 -0.00000 -0.00000 0.00000 0.00000 -3.03821 D13 0.10633 0.00000 -0.00000 0.00001 0.00001 0.10634 D14 -1.58720 0.00000 -0.00001 0.00001 0.00001 -1.58719 D15 2.55589 0.00000 -0.00001 0.00001 0.00000 2.55590 D16 0.50361 0.00000 -0.00001 0.00001 0.00001 0.50362 D17 1.42505 -0.00000 -0.00001 0.00000 -0.00000 1.42505 D18 -0.71504 -0.00000 -0.00001 0.00000 -0.00001 -0.71505 D19 -2.76732 -0.00000 -0.00001 0.00000 -0.00000 -2.76733 D20 -0.00605 -0.00000 -0.00000 -0.00000 -0.00001 -0.00606 D21 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13629 -0.00000 -0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 -0.00000 0.00000 0.00000 0.01047 D25 -3.13422 -0.00000 -0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00715 0.00000 0.00000 0.00000 0.00001 -0.00714 D27 3.13274 0.00000 0.00000 -0.00000 0.00000 3.13275 D28 0.01400 -0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14048 -0.00000 -0.00000 -0.00000 -0.00000 -3.14048 D30 0.88141 -0.00000 -0.00001 0.00001 0.00000 0.88142 D31 3.00787 0.00000 -0.00000 0.00001 0.00001 3.00788 D32 -1.16133 -0.00000 -0.00001 0.00001 0.00000 -1.16133 D33 3.01124 -0.00000 -0.00000 0.00001 0.00000 3.01124 D34 -1.14550 0.00000 -0.00000 0.00001 0.00001 -1.14548 D35 0.96849 -0.00000 -0.00001 0.00001 0.00000 0.96850 D36 -1.17280 -0.00000 -0.00000 0.00001 0.00001 -1.17280 D37 0.95365 0.00000 -0.00000 0.00001 0.00001 0.95366 D38 3.06764 -0.00000 -0.00000 0.00001 0.00000 3.06764 D39 -1.02050 0.00000 -0.00000 0.00001 0.00001 -1.02050 D40 1.09891 0.00000 -0.00000 0.00001 0.00001 1.09892 D41 -3.11897 0.00000 -0.00000 0.00001 0.00001 -3.11896 D42 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D43 -1.02310 -0.00000 -0.00000 0.00000 -0.00000 -1.02311 D44 1.04220 -0.00000 -0.00000 0.00000 -0.00000 1.04220 D45 1.04571 0.00000 -0.00000 0.00001 0.00000 1.04572 D46 -3.11806 0.00000 -0.00000 0.00001 0.00000 -3.11805 D47 -1.05276 0.00000 -0.00000 0.00001 0.00000 -1.05275 D48 -0.04915 -0.00000 0.00000 0.00000 0.00001 -0.04915 D49 3.13918 -0.00000 0.00000 0.00000 0.00001 3.13919 D50 2.02702 0.00000 0.00000 0.00001 0.00001 2.02703 D51 -1.06783 0.00000 0.00000 0.00001 0.00001 -1.06782 D52 -2.15174 -0.00000 0.00000 0.00000 0.00001 -2.15173 D53 1.03660 -0.00000 0.00000 0.00000 0.00001 1.03660 D54 0.99812 0.00000 -0.00000 0.00000 0.00000 0.99812 D55 3.09737 0.00000 -0.00000 0.00000 0.00000 3.09737 D56 -1.08686 0.00000 -0.00000 0.00000 0.00000 -1.08686 D57 -1.12099 -0.00000 -0.00000 0.00001 0.00000 -1.12099 D58 0.97826 -0.00000 -0.00000 0.00001 0.00000 0.97826 D59 3.07721 -0.00000 -0.00000 0.00001 0.00000 3.07721 D60 3.08381 -0.00000 -0.00000 0.00000 0.00000 3.08381 D61 -1.10013 -0.00000 -0.00000 0.00000 -0.00000 -1.10013 D62 0.99883 -0.00000 -0.00000 0.00000 0.00000 0.99883 D63 2.33902 -0.00000 0.00001 -0.00004 -0.00003 2.33899 D64 -0.80071 -0.00000 0.00001 -0.00003 -0.00003 -0.80073 D65 -1.81237 -0.00000 0.00001 -0.00004 -0.00003 -1.81240 D66 1.33109 -0.00000 0.00001 -0.00003 -0.00003 1.33106 D67 0.27645 0.00000 0.00001 -0.00004 -0.00003 0.27642 D68 -2.86328 0.00000 0.00001 -0.00003 -0.00002 -2.86330 D69 -0.01428 -0.00000 -0.00000 -0.00000 -0.00000 -0.01428 D70 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D71 3.09599 0.00000 0.00000 -0.00000 -0.00000 3.09599 D72 -0.03162 0.00000 0.00000 -0.00000 0.00000 -0.03161 D73 2.84875 0.00000 0.00000 -0.00001 -0.00001 2.84875 D74 -0.29231 0.00000 0.00000 -0.00001 -0.00000 -0.29231 D75 -0.30749 0.00000 0.00000 -0.00001 -0.00001 -0.30750 D76 2.83463 0.00000 0.00000 -0.00001 -0.00001 2.83463 D77 3.12861 -0.00000 0.00000 -0.00000 -0.00000 3.12860 D78 -0.03688 0.00000 0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01352 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13199 0.00000 -0.00000 0.00000 0.00000 -3.13199 D82 0.00314 0.00000 -0.00000 0.00000 0.00000 0.00314 D83 0.01012 0.00000 -0.00000 0.00000 0.00000 0.01012 D84 -3.13793 0.00000 -0.00000 0.00000 0.00000 -3.13793 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13736 0.00000 -0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 -0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 -0.00000 0.00000 0.00000 0.01945 D89 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D90 0.00306 0.00000 -0.00000 0.00000 0.00000 0.00306 D91 0.01072 0.00000 -0.00000 0.00000 0.00000 0.01072 D92 -3.12742 0.00000 -0.00000 0.00000 0.00000 -3.12742 D93 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13865 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00027 0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.09795 0.00000 -0.00000 -0.00000 -0.00000 -3.09795 D102 0.02884 0.00000 -0.00000 0.00000 0.00000 0.02884 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12605 -0.00000 -0.00000 0.00000 -0.00000 3.12605 D105 -0.03498 0.00000 -0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 -0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 -0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D115 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00184 D116 3.13771 0.00000 -0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 -0.00000 -0.00000 0.00000 0.00000 3.14153 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 0.00000 3.13168 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 -0.00000 0.00000 -0.00983 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.612156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999267 7.959771 6.675916 2 9 0 -2.063162 10.765497 2.813092 3 9 0 2.427574 9.542488 0.018866 4 8 0 1.046631 8.398344 4.455732 5 7 0 1.090173 11.115145 5.117318 6 7 0 2.053112 10.812554 6.011831 7 7 0 2.797395 12.354311 4.528532 8 7 0 -0.522953 7.365886 6.469206 9 7 0 3.813667 4.338142 11.955753 10 6 0 3.050552 11.583751 5.617574 11 6 0 1.555125 12.024702 4.237590 12 6 0 -0.155374 10.396167 5.119140 13 6 0 -0.093936 9.161697 4.175722 14 6 0 -1.386758 8.299678 4.350261 15 6 0 -1.356034 7.073837 3.430487 16 6 0 -1.512255 7.858308 5.779914 17 6 0 -2.204166 7.293561 8.043590 18 6 0 -0.885885 7.047014 7.757224 19 6 0 3.019712 4.803066 11.245042 20 6 0 0.115686 6.481178 8.667453 21 6 0 -0.088012 6.462433 10.054439 22 6 0 0.859026 5.911208 10.902688 23 6 0 2.039937 5.372323 10.372616 24 6 0 2.258748 5.396847 8.988806 25 6 0 1.303121 5.947122 8.148181 26 6 0 0.035516 9.647351 2.741104 27 6 0 1.179921 9.351908 2.001177 28 6 0 1.317047 9.840900 0.709455 29 6 0 0.344216 10.630274 0.110975 30 6 0 -0.802622 10.932679 0.839188 31 6 0 -0.936525 10.440546 2.128155 32 1 0 3.996128 11.595064 6.141584 33 1 0 0.959177 12.408297 3.421389 34 1 0 0.910478 8.007841 5.338533 35 1 0 -2.250973 8.922255 4.101046 36 1 0 -2.742760 7.097033 8.959786 37 1 0 -0.985752 6.902782 10.477994 38 1 0 0.700213 5.901720 11.976271 39 1 0 3.176160 4.982126 8.583464 40 1 0 1.464562 5.963578 7.075616 41 1 0 1.962440 8.751431 2.448348 42 1 0 0.488667 10.997058 -0.899523 43 1 0 -1.595501 11.545009 0.422384 44 1 0 -0.964988 11.065809 4.823465 45 1 0 -0.323913 10.071379 6.147650 46 1 0 -0.463093 6.479662 3.635722 47 1 0 -2.239779 6.449291 3.586650 48 1 0 -1.330633 7.383986 2.382552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865162 0.000000 3 F 8.733379 5.428642 0.000000 4 O 4.635823 4.239397 4.785588 0.000000 5 N 5.395288 3.921126 5.500556 2.796533 0.000000 6 N 5.840027 5.213239 6.137502 3.043495 1.348690 7 N 7.584492 5.393707 5.327308 4.326678 2.190162 8 N 2.554908 5.224631 7.419576 2.753841 4.299618 9 N 9.349275 12.626807 13.095639 8.966161 10.005467 10 C 7.131173 5.889374 5.991693 3.938577 2.076760 11 C 6.573552 4.087394 4.971940 3.668327 1.348109 12 C 4.055528 3.015611 5.780414 2.424092 1.438166 13 C 4.017032 2.882149 4.876728 1.400717 2.470764 14 C 2.850332 2.983400 5.903786 2.437671 3.827586 15 C 3.744049 3.809142 5.661192 2.928864 5.016124 16 C 1.739057 4.190141 7.179721 2.931381 4.221214 17 C 1.716553 6.279517 9.534511 4.965980 5.832687 18 C 2.543371 6.297423 8.780011 4.057162 5.236754 19 C 8.189616 11.510168 12.199991 7.931822 9.006356 20 C 3.981882 7.574715 9.461211 4.720252 5.918338 21 C 4.704450 8.651860 10.794797 6.031641 6.885565 22 C 6.078539 9.876480 11.580333 6.912618 7.784914 23 C 6.764174 10.152248 11.168737 6.719597 7.842206 24 C 6.290052 9.254229 9.883050 5.570186 7.003778 25 C 4.972812 7.937996 8.959733 4.439421 5.994992 26 C 5.247912 2.379051 3.625399 2.349962 2.985484 27 C 6.423149 3.629742 2.350004 2.636643 3.581535 28 C 7.600518 4.087295 1.341355 4.023516 4.593956 29 C 7.836384 3.621490 2.352050 4.934755 5.084783 30 C 6.908750 2.348022 3.611056 4.787691 4.681706 31 C 5.575955 1.357955 4.070967 3.677106 3.673920 32 H 7.901672 6.962904 6.645382 4.664831 3.118336 33 H 6.786060 3.493329 4.684679 4.142130 2.136722 34 H 4.132434 4.777557 5.740695 0.974868 3.120346 35 H 2.848907 2.256466 6.240008 3.357749 4.123691 36 H 2.454827 7.190364 10.613796 6.028217 6.752863 37 H 4.430266 8.650555 11.314248 6.529542 7.126731 38 H 6.783472 10.735754 12.618182 7.931687 8.624216 39 H 7.116249 9.705415 9.731888 5.765728 7.347069 40 H 4.906151 7.326143 7.970804 3.600909 5.523924 41 H 6.566399 4.516079 2.597018 2.234495 3.670340 42 H 8.875701 4.510983 2.592020 5.978578 6.047986 43 H 7.343783 2.557700 4.511990 5.757626 5.425867 44 H 4.149378 2.310362 6.075702 3.361132 2.076649 45 H 3.448982 3.824403 6.738872 2.745910 2.037319 46 H 4.226781 4.648153 5.551442 2.575466 5.108372 47 H 3.521638 4.388533 6.639362 3.918494 5.933103 48 H 4.642073 3.486629 4.936624 3.313364 5.221187 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.327219 6.298833 0.000000 9 N 8.963692 10.975217 7.620742 0.000000 10 C 1.321011 1.357889 5.593353 9.656796 0.000000 11 C 2.205726 1.317772 5.568041 11.124489 2.082089 12 C 2.418199 3.591934 3.337723 9.959530 3.454961 13 C 3.272070 4.321695 2.944327 9.953137 4.222924 14 C 4.572534 5.829147 2.471448 10.029043 5.664003 15 C 5.680107 6.807355 3.164353 10.338761 6.673879 16 C 4.636075 6.352407 1.302428 8.882454 5.892748 17 C 5.885216 7.936147 2.304429 7.762334 7.204397 18 C 5.085606 7.222077 1.375641 6.859404 6.376175 19 C 8.027126 10.108522 6.475116 1.162596 8.811756 20 C 5.437533 7.669154 2.454151 5.392642 6.629589 21 C 6.312736 8.577613 3.722808 4.832256 7.467546 22 C 7.026344 9.268263 4.866386 3.509043 8.056858 23 C 6.972283 9.136477 5.077333 2.592677 7.887560 24 C 6.183409 8.281937 4.238320 3.513033 7.090129 25 C 5.366461 7.509113 2.857691 4.836244 6.420987 26 C 4.015725 4.260341 4.406327 11.285915 4.595015 27 C 4.356753 4.244781 5.177581 11.452862 4.643135 28 C 5.440689 4.805623 6.533455 12.766859 5.489281 29 C 6.146027 5.339026 7.199674 13.853764 6.209347 30 C 5.909813 5.347188 6.670632 13.725016 6.172829 31 C 4.915207 4.833887 5.335663 12.505412 5.420308 32 H 2.098683 2.148337 6.198014 9.300580 1.081124 33 H 3.233184 2.146561 6.075509 12.087634 3.142762 34 H 3.102476 4.807115 1.935266 8.104493 4.176711 35 H 5.074394 6.119458 3.319114 10.931165 6.122874 36 H 6.745067 8.829966 3.347061 7.718422 8.053787 37 H 6.668405 8.912208 4.061899 5.638757 7.863008 38 H 7.843543 10.074866 5.828180 3.484077 8.845485 39 H 6.470582 8.422295 4.882196 3.491914 7.238352 40 H 4.999060 7.007535 2.506875 5.654739 6.018936 41 H 4.117628 4.243237 4.925872 10.644009 4.387484 42 H 7.088607 6.052780 8.276893 14.854457 7.027091 43 H 6.714967 6.067368 7.428289 14.636141 6.969742 44 H 3.253503 3.987825 4.073486 10.907180 4.125947 45 H 2.493599 4.192360 2.731795 9.150062 3.735674 46 H 5.545371 6.777860 2.969446 9.596859 6.505779 47 H 6.583956 7.818536 3.478041 10.542440 7.646890 48 H 6.031291 6.808081 4.165743 11.286592 6.877366 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304546 1.554904 0.000000 14 C 4.747965 2.550048 1.563627 0.000000 15 C 5.799769 3.915483 2.550966 1.532846 0.000000 16 C 5.398742 2.952706 2.506767 1.501488 2.481856 17 C 7.141540 4.730341 4.785750 3.914219 4.695564 18 C 6.566866 4.325501 4.233937 3.664347 4.352288 19 C 10.168649 8.882040 8.869485 8.898386 9.239633 20 C 7.240603 5.290666 5.234957 4.919596 5.472021 21 C 8.214284 6.311575 6.468800 6.131873 6.771886 22 C 9.070992 7.388728 7.531659 7.326843 7.879846 23 C 9.062435 7.593248 7.570619 7.521995 7.913338 24 C 8.185206 6.767237 6.547900 6.575123 6.839141 25 C 7.231404 5.576406 5.297707 5.214803 5.531476 26 C 3.193819 2.500444 1.520114 2.535443 3.005767 27 C 3.505160 3.548969 2.527358 3.635000 3.696431 28 C 4.156129 4.682058 3.803577 4.789717 4.712326 29 C 4.521026 5.038463 4.344060 5.138044 5.153470 30 C 4.277923 4.361739 3.843316 4.427363 4.681001 31 C 3.628717 3.091627 2.556940 3.118297 3.634115 32 H 3.125424 4.440464 5.149225 6.560782 7.512468 33 H 1.080964 2.858890 3.495494 4.821510 5.815217 34 H 4.214595 2.624552 1.921551 2.517765 3.106457 35 H 4.912250 2.756894 2.171570 1.093882 2.160375 36 H 8.065536 5.685896 5.845201 4.953062 5.700587 37 H 8.463614 6.450627 6.754011 6.297716 7.059300 38 H 9.904997 8.243321 8.491566 8.262063 8.867493 39 H 8.432808 7.239648 6.898590 7.053112 7.174204 40 H 6.693266 5.108800 4.589801 4.584207 4.740823 41 H 3.752545 3.784630 2.716767 3.877948 3.845932 42 H 5.346337 6.082776 5.428267 6.193005 6.127281 43 H 4.971151 5.045128 4.692805 5.099408 5.394202 44 H 2.759293 1.091475 2.191790 2.837832 4.246074 45 H 3.315808 1.091662 2.183783 2.738461 4.175345 46 H 5.931519 4.199313 2.760650 2.162449 1.092020 47 H 6.775708 4.719226 3.508389 2.175932 1.093366 48 H 5.771049 4.235962 2.811607 2.171065 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729220 6.613679 5.696829 0.000000 20 C 3.589506 2.535918 1.466912 4.230058 0.000000 21 C 4.716831 3.035193 2.501107 3.718734 1.401990 22 C 5.971346 4.412310 3.772096 2.452295 2.423571 23 C 6.315940 5.208447 4.266767 1.430084 2.799979 24 C 5.529578 4.940501 3.758798 2.454026 2.423171 25 C 4.145800 3.758310 2.480798 3.721034 1.401735 26 C 3.851057 6.218751 5.724700 10.231788 6.719576 27 C 4.874167 7.224929 6.535454 10.465459 7.335729 28 C 6.135566 8.525105 7.894920 11.801586 8.721281 29 C 6.577777 8.975204 8.533348 12.848427 9.512126 30 C 5.862262 8.192126 7.935021 12.667446 9.052121 31 C 4.509408 6.819296 6.573054 11.425875 7.716616 32 H 6.666065 7.782301 6.865064 8.551603 6.898528 33 H 5.689729 7.584986 7.137722 11.103823 7.960114 34 H 2.467146 4.186710 3.162305 7.043174 3.747547 35 H 2.120445 4.265969 4.329854 9.786957 5.693154 36 H 3.493604 1.080797 2.212836 6.609899 2.938614 37 H 4.823088 2.750192 2.726419 4.587038 2.160781 38 H 6.864261 5.083169 4.650566 2.668673 3.409651 39 H 6.173617 5.880654 4.631052 2.672178 3.408916 40 H 3.759027 4.020621 2.676383 4.598847 2.149726 41 H 4.895968 7.126902 6.261163 9.699961 6.873269 42 H 7.646589 10.047214 9.614131 13.865864 10.585807 43 H 6.503985 8.748032 8.633388 13.560380 9.826073 44 H 3.391512 5.112203 4.976335 9.815113 6.079716 45 H 2.538713 3.853079 3.471790 8.057193 4.408197 46 H 2.756623 4.808645 4.181797 8.534791 5.064909 47 H 2.706479 4.536340 4.425380 9.435214 5.600338 48 H 3.435119 5.728751 5.403559 10.204429 6.512057 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977709 9.013789 8.974048 7.876759 6.673455 27 C 8.649378 9.548732 9.309012 8.101440 7.028044 28 C 10.035784 10.934087 10.670868 9.443731 8.396210 29 C 10.790282 11.789643 11.654303 10.481892 9.351368 30 C 10.267163 11.368829 11.396664 10.316671 9.094576 31 C 8.909059 10.036500 10.125085 9.094900 7.838851 32 H 7.637705 8.050823 7.775013 7.038683 6.570995 33 H 8.969239 9.909189 9.949499 9.046847 8.012967 34 H 5.062118 5.946288 5.793413 4.686109 3.506402 35 H 6.794999 8.062309 8.387283 7.527037 6.153235 36 H 2.940863 4.260741 5.276827 5.282666 4.283708 37 H 1.085930 2.137005 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875543 39 H 3.874260 3.407506 2.155068 1.085329 2.151502 40 H 3.395988 3.875035 3.398654 2.147606 1.084772 41 H 8.203444 8.986671 8.615010 7.356536 6.386466 42 H 11.869485 12.856719 12.692722 11.501069 10.393562 43 H 10.994616 12.149123 12.260733 11.226696 9.971273 44 H 7.023051 8.176423 8.499319 7.738195 6.511452 45 H 5.323828 6.427811 6.746796 6.049261 4.864038 46 H 6.429690 7.408099 7.271664 6.102165 4.874977 47 H 6.816346 7.963450 8.094761 7.108282 5.797575 48 H 7.826316 8.919439 8.902171 7.776566 6.499517 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387846 1.391755 0.000000 31 C 1.396327 2.383401 2.729628 2.396937 1.386204 32 H 5.571651 5.486869 6.305759 7.115864 7.182072 33 H 2.989776 3.377461 3.751558 3.807674 3.456754 34 H 3.193773 3.607916 4.995374 5.875812 5.633249 35 H 2.757398 4.045379 5.007751 5.056976 4.096248 36 H 7.272892 8.300249 9.595770 10.015721 9.188059 37 H 8.272552 9.085415 10.457522 11.096760 10.448932 38 H 9.987987 10.565813 11.951518 12.777762 12.312745 39 H 8.109325 8.149016 9.437373 10.569037 10.545787 40 H 5.865181 6.108333 7.455427 8.458100 8.290062 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873661 3.386640 2.167076 1.085048 44 H 2.710952 3.937436 4.861395 4.910322 3.989806 45 H 3.451600 4.469048 5.685053 6.099196 5.399145 46 H 3.329145 3.690668 4.798943 5.504831 5.269274 47 H 4.014910 4.757442 5.694933 6.019797 5.451123 48 H 2.667910 3.212638 3.980689 4.301577 3.905636 31 32 33 34 35 31 C 0.000000 32 H 6.463094 0.000000 33 H 3.022943 4.157388 0.000000 34 H 4.431252 4.799406 4.800190 0.000000 35 H 2.815188 7.094644 4.787430 3.516006 0.000000 36 H 7.817464 8.578296 8.519842 5.223906 5.213506 37 H 9.068517 8.101919 9.159100 5.588462 6.807680 38 H 10.966551 8.793225 10.751215 6.967032 8.936011 39 H 9.401040 7.096907 9.311824 4.981752 8.066627 40 H 7.091250 6.244588 7.425846 2.739248 5.604199 41 H 3.370405 5.085482 3.914845 3.164288 4.529177 42 H 3.392302 7.889048 4.569821 6.930128 6.067630 43 H 2.136292 7.998629 4.033073 6.554388 4.565198 44 H 2.767031 5.160448 2.733222 3.624063 2.602012 45 H 4.082636 4.580874 3.813136 2.537041 3.036879 46 H 4.264446 7.234040 6.100615 2.668631 3.062566 47 H 4.444749 8.478986 6.765381 3.927122 2.525922 48 H 3.092345 7.761307 5.618373 3.761594 2.483248 36 37 38 39 40 36 H 0.000000 37 H 2.330186 0.000000 38 H 4.730964 2.467679 0.000000 39 H 6.296671 4.959806 4.299663 0.000000 40 H 4.747250 4.296780 4.960290 2.483228 0.000000 41 H 8.202120 8.751260 10.024739 7.302084 5.425092 42 H 11.084146 12.181334 13.848946 11.546821 9.481093 43 H 9.694737 11.092220 13.061750 11.508406 9.207706 44 H 6.001733 7.021746 8.977937 8.264254 6.083392 45 H 4.754542 5.406470 7.239318 6.639593 4.575346 46 H 5.824405 6.875237 8.441093 6.321940 3.976816 47 H 5.435361 7.019177 8.906690 7.513529 5.111844 48 H 6.733235 8.117061 9.917706 8.033146 5.644070 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423501 5.905119 4.471766 0.000000 45 H 4.544723 7.154007 6.047081 1.775763 0.000000 46 H 3.529023 6.471565 6.104558 4.763967 4.385155 47 H 4.924858 6.946391 6.032745 4.946416 4.832057 48 H 3.566309 5.209237 4.607225 4.432558 4.734081 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772248 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343112 0.0740504 0.0660915 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2680047404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2136427785 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000046 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 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(RAPF) = -1794.24254086 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000358 -0.000001173 -0.000001097 2 9 -0.000000453 -0.000000372 -0.000000378 3 9 0.000001294 0.000001089 0.000000527 4 8 0.000000056 0.000000149 0.000001084 5 7 -0.000000686 0.000000780 -0.000000476 6 7 -0.000000298 0.000000779 0.000000979 7 7 -0.000001020 0.000001135 0.000000347 8 7 -0.000000324 -0.000000262 -0.000000411 9 7 -0.000000231 0.000000582 0.000000569 10 6 -0.000001350 0.000000099 0.000001533 11 6 -0.000000913 0.000000476 0.000001196 12 6 -0.000001076 -0.000000859 0.000000032 13 6 0.000000473 0.000000565 0.000000209 14 6 -0.000000034 -0.000001043 -0.000000451 15 6 0.000000842 -0.000000077 -0.000000641 16 6 0.000000734 -0.000000784 -0.000000571 17 6 -0.000000192 -0.000001126 -0.000000344 18 6 -0.000000143 -0.000000549 -0.000000801 19 6 -0.000000474 0.000000435 0.000000491 20 6 -0.000000247 -0.000000252 -0.000000152 21 6 -0.000000480 -0.000000568 -0.000000281 22 6 -0.000000535 -0.000000311 0.000000075 23 6 -0.000000355 0.000000268 -0.000000024 24 6 0.000000148 0.000000296 0.000000253 25 6 0.000000254 0.000000078 -0.000000004 26 6 0.000000497 -0.000000085 -0.000000268 27 6 0.000000347 0.000000615 0.000000379 28 6 0.000000707 0.000000634 0.000000432 29 6 0.000000551 0.000000605 0.000000206 30 6 0.000000556 -0.000000053 -0.000000280 31 6 0.000000629 -0.000000382 0.000000031 32 1 -0.000001071 0.000001213 0.000001171 33 1 -0.000000832 0.000000332 0.000000492 34 1 0.000000117 0.000000568 -0.000000747 35 1 0.000000564 -0.000000440 -0.000000681 36 1 -0.000000335 -0.000001270 -0.000000935 37 1 -0.000000802 -0.000000838 -0.000000537 38 1 -0.000000782 -0.000000426 -0.000000129 39 1 0.000000337 0.000000672 0.000000491 40 1 0.000000353 0.000000243 0.000000113 41 1 0.000000775 0.000000814 0.000000423 42 1 0.000000859 0.000000548 0.000000232 43 1 0.000000311 -0.000000182 -0.000000277 44 1 -0.000000414 -0.000000317 -0.000000108 45 1 -0.000000718 -0.000000304 -0.000000167 46 1 0.000001269 -0.000000122 -0.000000281 47 1 0.000001233 -0.000000770 -0.000000744 48 1 0.000001219 -0.000000413 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001533 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000911 RMS 0.000000137 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.59D-11 DEPred=-5.61D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 8.33D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 ITU= 0 Eigenvalues --- 0.00206 0.00285 0.00314 0.00422 0.00734 Eigenvalues --- 0.00970 0.01081 0.01161 0.01416 0.01544 Eigenvalues --- 0.01795 0.01906 0.02039 0.02067 0.02091 Eigenvalues --- 0.02125 0.02131 0.02140 0.02174 0.02175 Eigenvalues --- 0.02200 0.02204 0.02210 0.02219 0.02229 Eigenvalues --- 0.02241 0.02248 0.02256 0.02280 0.02396 Eigenvalues --- 0.02420 0.02485 0.02888 0.03557 0.04741 Eigenvalues --- 0.04800 0.05023 0.05407 0.05550 0.05603 Eigenvalues --- 0.05640 0.05898 0.06401 0.07155 0.07308 Eigenvalues --- 0.08030 0.08315 0.08526 0.09661 0.12881 Eigenvalues --- 0.15615 0.15937 0.15965 0.15995 0.15997 Eigenvalues --- 0.15999 0.16001 0.16001 0.16007 0.16010 Eigenvalues --- 0.16019 0.16033 0.16114 0.17005 0.17412 Eigenvalues --- 0.19267 0.20135 0.20886 0.22033 0.22444 Eigenvalues --- 0.22802 0.23046 0.23166 0.23545 0.23562 Eigenvalues --- 0.23910 0.24196 0.24472 0.24830 0.24979 Eigenvalues --- 0.25022 0.25085 0.25300 0.25847 0.25956 Eigenvalues --- 0.27382 0.28897 0.29601 0.30186 0.30693 Eigenvalues --- 0.33322 0.33545 0.34157 0.34429 0.34562 Eigenvalues --- 0.34623 0.34724 0.35002 0.35344 0.35415 Eigenvalues --- 0.35432 0.35453 0.35499 0.35504 0.35712 Eigenvalues --- 0.35842 0.35871 0.35955 0.36301 0.37047 Eigenvalues --- 0.40465 0.41027 0.41401 0.41775 0.42354 Eigenvalues --- 0.43368 0.44764 0.45396 0.45403 0.46328 Eigenvalues --- 0.46615 0.46913 0.47336 0.47653 0.47935 Eigenvalues --- 0.48125 0.48240 0.49267 0.51229 0.51729 Eigenvalues --- 0.53648 0.53701 0.55330 0.57298 0.58473 Eigenvalues --- 0.61600 0.64852 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.49233031D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05999382D-03 Quartic linear search produced a step of 0.01280. Iteration 1 RMS(Cart)= 0.00000949 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 3.28634 0.00000 -0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 -0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 -0.00000 -0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 -0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 -0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 -0.00000 0.00000 0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93834 -0.00000 -0.00000 -0.00000 -0.00000 2.93834 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 R21 2.95483 0.00000 0.00000 0.00000 0.00000 2.95483 R22 2.87260 0.00000 -0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 -0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 -0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 -0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 -0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 -0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 -0.00000 0.00000 0.00000 0.00000 2.62031 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 -0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 -0.00000 -0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 -0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 -0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 -0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 A3 1.91552 0.00000 -0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A5 2.26117 -0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96358 0.00000 -0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 -0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 -0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 -0.00000 0.00000 0.00000 1.85838 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91934 -0.00000 0.00000 -0.00000 -0.00000 1.91934 A20 1.89995 -0.00000 -0.00000 0.00000 0.00000 1.89995 A21 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91483 0.00000 -0.00000 -0.00000 -0.00000 1.91483 A25 1.89899 0.00000 0.00000 0.00000 0.00000 1.89899 A26 1.93038 -0.00000 -0.00000 -0.00000 -0.00000 1.93038 A27 1.93620 0.00000 -0.00000 0.00000 0.00000 1.93620 A28 1.91500 -0.00000 -0.00000 -0.00000 -0.00000 1.91500 A29 1.89022 -0.00000 -0.00000 -0.00000 -0.00000 1.89022 A30 1.91551 -0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 -0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 -0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 -0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14706 0.00000 0.00000 0.00000 0.00000 2.14706 A41 2.15504 -0.00000 -0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 -0.00000 -0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 0.00000 0.00000 0.00000 0.00000 1.99047 A46 2.08319 -0.00000 -0.00000 -0.00000 -0.00000 2.08319 A47 2.20945 -0.00000 -0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 -0.00000 -0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 0.00000 -0.00000 0.00000 0.00000 2.10784 A52 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 -0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 -0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10340 0.00000 -0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 -0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 -0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 -0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 -0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 -0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 -0.00000 -0.00000 -0.00000 2.14434 A84 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 A85 3.14472 -0.00000 -0.00000 -0.00000 -0.00000 3.14472 D1 -0.00079 0.00000 -0.00000 0.00000 0.00000 -0.00078 D2 -3.14068 0.00000 -0.00000 0.00000 0.00000 -3.14068 D3 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10462 -0.00000 0.00000 -0.00000 -0.00000 -3.10462 D5 1.18934 -0.00000 0.00000 0.00001 0.00001 1.18935 D6 -0.92875 0.00000 0.00000 0.00001 0.00001 -0.92874 D7 -3.03227 0.00000 0.00000 0.00001 0.00001 -3.03227 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04806 -0.00000 0.00000 -0.00001 -0.00001 3.04805 D10 -0.01516 0.00000 -0.00000 0.00000 0.00000 -0.01516 D11 3.12938 0.00000 -0.00000 0.00000 0.00000 3.12939 D12 -3.03821 0.00000 0.00000 0.00001 0.00001 -3.03820 D13 0.10634 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58719 0.00000 0.00000 0.00001 0.00001 -1.58719 D15 2.55590 0.00000 0.00000 0.00001 0.00001 2.55590 D16 0.50362 0.00000 0.00000 0.00001 0.00001 0.50362 D17 1.42505 0.00000 -0.00000 0.00000 0.00000 1.42505 D18 -0.71505 0.00000 -0.00000 0.00000 0.00000 -0.71505 D19 -2.76733 0.00000 -0.00000 0.00000 0.00000 -2.76732 D20 -0.00606 0.00000 -0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 -0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13630 0.00000 -0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13422 0.00000 -0.00000 0.00000 0.00000 -3.13422 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13275 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D28 0.01400 0.00000 -0.00000 -0.00000 -0.00000 0.01400 D29 -3.14048 0.00000 -0.00000 0.00000 0.00000 -3.14048 D30 0.88142 0.00000 0.00000 -0.00000 -0.00000 0.88142 D31 3.00788 -0.00000 0.00000 -0.00000 -0.00000 3.00788 D32 -1.16133 -0.00000 0.00000 -0.00000 -0.00000 -1.16133 D33 3.01124 0.00000 0.00000 -0.00000 -0.00000 3.01124 D34 -1.14548 -0.00000 0.00000 -0.00000 -0.00000 -1.14549 D35 0.96850 -0.00000 0.00000 -0.00000 -0.00000 0.96849 D36 -1.17280 0.00000 0.00000 -0.00000 -0.00000 -1.17280 D37 0.95366 -0.00000 0.00000 -0.00000 -0.00000 0.95366 D38 3.06764 -0.00000 0.00000 -0.00000 -0.00000 3.06764 D39 -1.02050 0.00000 0.00000 0.00000 0.00000 -1.02049 D40 1.09892 -0.00000 0.00000 0.00000 0.00000 1.09892 D41 -3.11896 -0.00000 0.00000 0.00000 0.00000 -3.11896 D42 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D43 -1.02311 0.00000 -0.00000 0.00000 0.00000 -1.02310 D44 1.04220 0.00000 -0.00000 0.00000 0.00000 1.04220 D45 1.04572 0.00000 0.00000 0.00000 0.00000 1.04572 D46 -3.11805 -0.00000 0.00000 0.00000 0.00000 -3.11805 D47 -1.05275 -0.00000 0.00000 0.00000 0.00000 -1.05275 D48 -0.04915 -0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D50 2.02703 -0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06782 -0.00000 0.00000 0.00000 0.00000 -1.06781 D52 -2.15173 0.00000 0.00000 0.00000 0.00000 -2.15173 D53 1.03660 0.00000 0.00000 0.00000 0.00000 1.03661 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00001 -0.00001 3.09737 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08686 D57 -1.12099 0.00000 0.00000 -0.00000 -0.00000 -1.12099 D58 0.97826 0.00000 0.00000 -0.00000 -0.00000 0.97826 D59 3.07721 0.00000 0.00000 -0.00000 -0.00000 3.07721 D60 3.08381 -0.00000 0.00000 -0.00001 -0.00001 3.08380 D61 -1.10013 -0.00000 -0.00000 -0.00001 -0.00001 -1.10013 D62 0.99883 -0.00000 0.00000 -0.00001 -0.00001 0.99882 D63 2.33899 -0.00000 -0.00000 -0.00001 -0.00001 2.33898 D64 -0.80073 -0.00000 -0.00000 -0.00001 -0.00001 -0.80074 D65 -1.81240 -0.00000 -0.00000 -0.00001 -0.00001 -1.81241 D66 1.33106 -0.00000 -0.00000 -0.00001 -0.00001 1.33105 D67 0.27642 0.00000 -0.00000 -0.00001 -0.00001 0.27641 D68 -2.86330 0.00000 -0.00000 -0.00001 -0.00001 -2.86331 D69 -0.01428 0.00000 -0.00000 0.00000 0.00000 -0.01428 D70 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D71 3.09599 0.00000 -0.00000 0.00000 0.00000 3.09599 D72 -0.03161 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84875 -0.00000 -0.00000 -0.00000 -0.00000 2.84874 D74 -0.29231 -0.00000 -0.00000 -0.00000 -0.00000 -0.29232 D75 -0.30750 0.00000 -0.00000 -0.00000 -0.00000 -0.30750 D76 2.83463 0.00000 -0.00000 -0.00000 -0.00000 2.83462 D77 3.12860 0.00000 -0.00000 0.00000 0.00000 3.12860 D78 -0.03688 0.00000 -0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01352 0.00000 -0.00000 0.00000 0.00000 -0.01352 D80 3.10419 0.00000 -0.00000 -0.00000 -0.00000 3.10419 D81 -3.13199 0.00000 0.00000 0.00000 0.00000 -3.13199 D82 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D83 0.01012 -0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13793 -0.00000 0.00000 -0.00000 0.00000 -3.13793 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D90 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D91 0.01072 0.00000 0.00000 0.00000 0.00000 0.01073 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13865 0.00000 -0.00000 -0.00000 -0.00000 3.13865 D94 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00640 0.00000 -0.00000 0.00000 0.00000 -0.00640 D96 3.13730 0.00000 -0.00000 0.00000 0.00000 3.13730 D97 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13533 0.00000 -0.00000 -0.00000 -0.00000 -3.13533 D99 3.13919 -0.00000 -0.00000 -0.00000 -0.00000 3.13919 D100 0.00413 0.00000 -0.00000 -0.00000 -0.00000 0.00413 D101 -3.09795 -0.00000 -0.00000 -0.00000 -0.00000 -3.09795 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D104 3.12605 -0.00000 -0.00000 -0.00000 -0.00000 3.12605 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 0.00000 -0.00000 0.00000 0.00000 0.00223 D111 0.01479 0.00000 -0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 0.00000 -0.00000 0.00000 0.00000 -3.12440 D113 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D118 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.311989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999263 7.959782 6.675916 2 9 0 -2.063162 10.765497 2.813093 3 9 0 2.427572 9.542488 0.018863 4 8 0 1.046634 8.398350 4.455735 5 7 0 1.090167 11.115148 5.117323 6 7 0 2.053107 10.812555 6.011835 7 7 0 2.797389 12.354314 4.528539 8 7 0 -0.522953 7.365882 6.469203 9 7 0 3.813664 4.338134 11.955748 10 6 0 3.050547 11.583750 5.617578 11 6 0 1.555118 12.024709 4.237599 12 6 0 -0.155379 10.396168 5.119140 13 6 0 -0.093934 9.161699 4.175722 14 6 0 -1.386754 8.299675 4.350258 15 6 0 -1.356020 7.073831 3.430489 16 6 0 -1.512253 7.858308 5.779912 17 6 0 -2.204162 7.293573 8.043592 18 6 0 -0.885884 7.047017 7.757222 19 6 0 3.019708 4.803059 11.245039 20 6 0 0.115686 6.481178 8.667451 21 6 0 -0.088007 6.462444 10.054438 22 6 0 0.859030 5.911217 10.902686 23 6 0 2.039934 5.372319 10.372613 24 6 0 2.258741 5.396833 8.988802 25 6 0 1.303115 5.947110 8.148178 26 6 0 0.035517 9.647352 2.741104 27 6 0 1.179922 9.351910 2.001176 28 6 0 1.317045 9.840900 0.709453 29 6 0 0.344213 10.630272 0.110974 30 6 0 -0.802625 10.932677 0.839187 31 6 0 -0.936525 10.440546 2.128156 32 1 0 3.996124 11.595061 6.141586 33 1 0 0.959169 12.408308 3.421400 34 1 0 0.910477 8.007842 5.338532 35 1 0 -2.250969 8.922251 4.101038 36 1 0 -2.742755 7.097054 8.959790 37 1 0 -0.985742 6.902803 10.477992 38 1 0 0.700221 5.901737 11.976270 39 1 0 3.176147 4.982101 8.583460 40 1 0 1.464552 5.963558 7.075612 41 1 0 1.962442 8.751435 2.448347 42 1 0 0.488662 10.997054 -0.899526 43 1 0 -1.595505 11.545006 0.422384 44 1 0 -0.964993 11.065809 4.823464 45 1 0 -0.323920 10.071378 6.147649 46 1 0 -0.463075 6.479664 3.635727 47 1 0 -2.239761 6.449279 3.586654 48 1 0 -1.330620 7.383976 2.382552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865154 0.000000 3 F 8.733376 5.428643 0.000000 4 O 4.635820 4.239397 4.785591 0.000000 5 N 5.395274 3.921124 5.500565 2.796531 0.000000 6 N 5.840013 5.213236 6.137509 3.043488 1.348691 7 N 7.584478 5.393705 5.327317 4.326673 2.190162 8 N 2.554908 5.224630 7.419575 2.753842 4.299620 9 N 9.349274 12.626805 13.095640 8.966159 10.005469 10 C 7.131158 5.889371 5.991699 3.938568 2.076760 11 C 6.573538 4.087393 4.971954 3.668327 1.348108 12 C 4.055514 3.015608 5.780418 2.424091 1.438166 13 C 4.017027 2.882149 4.876728 1.400716 2.470763 14 C 2.850333 2.983401 5.903783 2.437671 3.827586 15 C 3.744056 3.809150 5.661186 2.928861 5.016123 16 C 1.739057 4.190139 7.179719 2.931380 4.221211 17 C 1.716554 6.279510 9.534509 4.965976 5.832674 18 C 2.543371 6.297419 8.780010 4.057160 5.236748 19 C 8.189615 11.510167 12.199994 7.931821 9.006359 20 C 3.981882 7.574712 9.461211 4.720250 5.918336 21 C 4.704449 8.651854 10.794794 6.031635 6.885554 22 C 6.078539 9.876475 11.580331 6.912612 7.784906 23 C 6.764173 10.152247 11.168739 6.719595 7.842208 24 C 6.290052 9.254231 9.883056 5.570190 7.003788 25 C 4.972812 7.937998 8.959739 4.439425 5.995002 26 C 5.247907 2.379051 3.625399 2.349962 2.985487 27 C 6.423145 3.629742 2.350004 2.636646 3.581541 28 C 7.600513 4.087295 1.341356 4.023519 4.593964 29 C 7.836377 3.621490 2.352051 4.934757 5.084790 30 C 6.908743 2.348022 3.611056 4.787691 4.681709 31 C 5.575948 1.357955 4.070967 3.677106 3.673920 32 H 7.901658 6.962901 6.645386 4.664820 3.118336 33 H 6.786047 3.493329 4.684697 4.142132 2.136721 34 H 4.132429 4.777555 5.740697 0.974867 3.120348 35 H 2.848909 2.256465 6.240000 3.357747 4.123691 36 H 2.454828 7.190355 10.613794 6.028213 6.752846 37 H 4.430266 8.650544 11.314241 6.529533 7.126712 38 H 6.783472 10.735747 12.618178 7.931679 8.624203 39 H 7.116249 9.705420 9.731898 5.765735 7.347087 40 H 4.906150 7.326149 7.970813 3.600920 5.523943 41 H 6.566397 4.516080 2.597018 2.234498 3.670346 42 H 8.875695 4.510983 2.592021 5.978579 6.047994 43 H 7.343775 2.557700 4.511990 5.757626 5.425870 44 H 4.149366 2.310357 6.075705 3.361131 2.076648 45 H 3.448965 3.824399 6.738877 2.745909 2.037319 46 H 4.226789 4.648158 5.551436 2.575460 5.108366 47 H 3.521648 4.388544 6.639357 3.918491 5.933102 48 H 4.642079 3.486642 4.936620 3.313364 5.221191 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327219 6.298834 0.000000 9 N 8.963693 10.975218 7.620741 0.000000 10 C 1.321010 1.357890 5.593351 9.656796 0.000000 11 C 2.205726 1.317772 5.568043 11.124491 2.082089 12 C 2.418200 3.591934 3.337725 9.959532 3.454961 13 C 3.272066 4.321692 2.944328 9.953136 4.222918 14 C 4.572531 5.829145 2.471447 10.029040 5.663999 15 C 5.680101 6.807351 3.164345 10.338749 6.673872 16 C 4.636070 6.352403 1.302428 8.882453 5.892742 17 C 5.885202 7.936133 2.304429 7.762333 7.204382 18 C 5.085599 7.222070 1.375641 6.859403 6.376167 19 C 8.027128 10.108524 6.475116 1.162596 8.811756 20 C 5.437528 7.669149 2.454151 5.392641 6.629583 21 C 6.312722 8.577599 3.722807 4.832257 7.467531 22 C 7.026333 9.268252 4.866386 3.509044 8.056845 23 C 6.972283 9.136476 5.077332 2.592677 7.887558 24 C 6.183419 8.281947 4.238321 3.513032 7.090138 25 C 5.366470 7.509122 2.857691 4.836243 6.420994 26 C 4.015725 4.260340 4.406327 11.285914 4.595013 27 C 4.356756 4.244784 5.177581 11.452862 4.643136 28 C 5.440695 4.805631 6.533454 12.766859 5.489285 29 C 6.146032 5.339033 7.199673 13.853764 6.209352 30 C 5.909815 5.347192 6.670631 13.725015 6.172831 31 C 4.915206 4.833887 5.335662 12.505411 5.420307 32 H 2.098683 2.148337 6.198012 9.300579 1.081124 33 H 3.233184 2.146561 6.075512 12.087636 3.142762 34 H 3.102475 4.807114 1.935265 8.104493 4.176707 35 H 5.074393 6.119456 3.319115 10.931165 6.122871 36 H 6.745048 8.829947 3.347060 7.718421 8.053768 37 H 6.668382 8.912186 4.061898 5.638758 7.862984 38 H 7.843527 10.074849 5.828179 3.484079 8.845466 39 H 6.470600 8.422314 4.882197 3.491911 7.238371 40 H 4.999079 7.007553 2.506875 5.654738 6.018954 41 H 4.117631 4.243239 4.925873 10.644009 4.387483 42 H 7.088613 6.052790 8.276891 14.854458 7.027098 43 H 6.714969 6.067372 7.428288 14.636140 6.969744 44 H 3.253504 3.987825 4.073489 10.907183 4.125947 45 H 2.493601 4.192361 2.731798 9.150066 3.735676 46 H 5.545359 6.777851 2.969436 9.596843 6.505765 47 H 6.583949 7.818533 3.478028 10.542420 7.646882 48 H 6.031290 6.808083 4.165738 11.286581 6.877363 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304546 1.554903 0.000000 14 C 4.747966 2.550048 1.563627 0.000000 15 C 5.799771 3.915483 2.550966 1.532845 0.000000 16 C 5.398740 2.952703 2.506767 1.501488 2.481855 17 C 7.141527 4.730330 4.785746 3.914219 4.695567 18 C 6.566861 4.325497 4.233935 3.664346 4.352284 19 C 10.168652 8.882043 8.869485 8.898384 9.239621 20 C 7.240600 5.290664 5.234955 4.919595 5.472013 21 C 8.214272 6.311567 6.468795 6.131870 6.771880 22 C 9.070982 7.388722 7.531655 7.326841 7.879839 23 C 9.062436 7.593249 7.570618 7.521993 7.913327 24 C 8.185217 6.767246 6.547904 6.575122 6.839128 25 C 7.231414 5.576414 5.297710 5.214802 5.531464 26 C 3.193824 2.500445 1.520114 2.535442 3.005768 27 C 3.505170 3.548972 2.527358 3.634997 3.696428 28 C 4.156142 4.682061 3.803577 4.789714 4.712322 29 C 4.521038 5.038465 4.344060 5.138040 5.153469 30 C 4.277930 4.361739 3.843315 4.427361 4.681003 31 C 3.628720 3.091625 2.556939 3.118296 3.634119 32 H 3.125424 4.440464 5.149218 6.560778 7.512458 33 H 1.080964 2.858889 3.495496 4.821513 5.815224 34 H 4.214598 2.624553 1.921550 2.517761 3.106448 35 H 4.912250 2.756893 2.171569 1.093882 2.160376 36 H 8.065519 5.685882 5.845196 4.953062 5.700592 37 H 8.463593 6.450612 6.754002 6.297713 7.059296 38 H 9.904983 8.243312 8.491560 8.262060 8.867487 39 H 8.432828 7.239662 6.898596 7.053111 7.174190 40 H 6.693286 5.108815 4.589809 4.584206 4.740808 41 H 3.752554 3.784634 2.716768 3.877946 3.845926 42 H 5.346350 6.082779 5.428268 6.193001 6.127280 43 H 4.971157 5.045127 4.692804 5.099406 5.394205 44 H 2.759291 1.091475 2.191790 2.837834 4.246077 45 H 3.315808 1.091662 2.183782 2.738459 4.175342 46 H 5.931516 4.199309 2.760648 2.162448 1.092020 47 H 6.775710 4.719226 3.508389 2.175932 1.093366 48 H 5.771057 4.235966 2.811611 2.171065 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227170 1.371370 0.000000 19 C 7.729219 6.613678 5.696829 0.000000 20 C 3.589506 2.535918 1.466912 4.230058 0.000000 21 C 4.716830 3.035192 2.501106 3.718733 1.401990 22 C 5.971346 4.412310 3.772096 2.452294 2.423571 23 C 6.315939 5.208446 4.266766 1.430084 2.799979 24 C 5.529578 4.940501 3.758798 2.454026 2.423171 25 C 4.145800 3.758310 2.480798 3.721034 1.401735 26 C 3.851055 6.218747 5.724698 10.231788 6.719574 27 C 4.874166 7.224926 6.535453 10.465460 7.335728 28 C 6.135564 8.525102 7.894918 11.801588 8.721280 29 C 6.577774 8.975199 8.533345 12.848428 9.512124 30 C 5.862259 8.192120 7.935017 12.667447 9.052118 31 C 4.509405 6.819290 6.573050 11.425874 7.716613 32 H 6.666060 7.782286 6.865055 8.551603 6.898521 33 H 5.689727 7.584974 7.137717 11.103826 7.960111 34 H 2.467143 4.186705 3.162302 7.043175 3.747545 35 H 2.120446 4.265971 4.329854 9.786957 5.693155 36 H 3.493604 1.080797 2.212836 6.609898 2.938613 37 H 4.823087 2.750192 2.726419 4.587038 2.160781 38 H 6.864261 5.083169 4.650566 2.668672 3.409651 39 H 6.173617 5.880654 4.631052 2.672178 3.408917 40 H 3.759027 4.020620 2.676383 4.598847 2.149726 41 H 4.895968 7.126901 6.261163 9.699963 6.873269 42 H 7.646586 10.047210 9.614128 13.865866 10.585806 43 H 6.503981 8.748025 8.633384 13.560380 9.826070 44 H 3.391511 5.112194 4.976332 9.815116 6.079715 45 H 2.538709 3.853064 3.471784 8.057197 4.408196 46 H 2.756622 4.808649 4.181792 8.534777 5.064900 47 H 2.706476 4.536342 4.425372 9.435196 5.600325 48 H 3.435118 5.728754 5.403556 10.204419 6.512050 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977704 9.013785 8.974048 7.876762 6.673458 27 C 8.649374 9.548729 9.309013 8.101445 7.028048 28 C 10.035780 10.934084 10.670869 9.443736 8.396215 29 C 10.790277 11.789639 11.654304 10.481896 9.351372 30 C 10.267157 11.368825 11.396663 10.316674 9.094579 31 C 8.909053 10.036495 10.125083 9.094902 7.838853 32 H 7.637689 8.050809 7.775011 7.038692 6.571002 33 H 8.969228 9.909181 9.949500 9.046858 8.012977 34 H 5.062113 5.946284 5.793413 4.686114 3.506407 35 H 6.795000 8.062310 8.387283 7.527037 6.153236 36 H 2.940862 4.260740 5.276826 5.282665 4.283707 37 H 1.085930 2.137006 3.392374 3.874571 3.402977 38 H 2.151542 1.085308 2.155651 3.407180 3.875543 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395988 3.875035 3.398654 2.147606 1.084772 41 H 8.203441 8.986669 8.615012 7.356542 6.386472 42 H 11.869480 12.856715 12.692723 11.501074 10.393566 43 H 10.994610 12.149118 12.260732 11.226699 9.971275 44 H 7.023045 8.176419 8.499322 7.738204 6.511460 45 H 5.323820 6.427806 6.746798 6.049270 4.864046 46 H 6.429683 7.408090 7.271651 6.102149 4.874962 47 H 6.816337 7.963438 8.094744 7.108261 5.797555 48 H 7.826311 8.919433 8.902162 7.776555 6.499507 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386204 32 H 5.571647 5.486868 6.305761 7.115867 7.182073 33 H 2.989784 3.377475 3.751575 3.807690 3.456765 34 H 3.193772 3.607917 4.995375 5.875812 5.633248 35 H 2.757393 4.045372 5.007743 5.056968 4.096241 36 H 7.272887 8.300245 9.595766 10.015716 9.188052 37 H 8.272543 9.085408 10.457514 11.096751 10.448923 38 H 9.987981 10.565808 11.951513 12.777756 12.312738 39 H 8.109332 8.149025 9.437382 10.569045 10.545793 40 H 5.865189 6.108342 7.455436 8.458107 8.290068 41 H 2.145090 1.082991 2.151098 3.407640 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411419 3.873661 3.386640 2.167076 1.085048 44 H 2.710952 3.937438 4.861397 4.910323 3.989805 45 H 3.451600 4.469050 5.685056 6.099198 5.399144 46 H 3.329144 3.690663 4.798939 5.504830 5.269275 47 H 4.014912 4.757439 5.694931 6.019798 5.451127 48 H 2.667914 3.212636 3.980687 4.301578 3.905642 31 32 33 34 35 31 C 0.000000 32 H 6.463092 0.000000 33 H 3.022949 4.157389 0.000000 34 H 4.431250 4.799402 4.800194 0.000000 35 H 2.815182 7.094641 4.787430 3.516002 0.000000 36 H 7.817457 8.578277 8.519825 5.223901 5.213508 37 H 9.068507 8.101895 9.159080 5.588453 6.807680 38 H 10.966544 8.793206 10.751201 6.967026 8.936012 39 H 9.401045 7.096926 9.311842 4.981760 8.066627 40 H 7.091256 6.244605 7.425865 2.739260 5.604199 41 H 3.370405 5.085479 3.914858 3.164290 4.529172 42 H 3.392302 7.889053 4.569838 6.930128 6.067621 43 H 2.136292 7.998631 4.033081 6.554386 4.565192 44 H 2.767029 5.160449 2.733219 3.624064 2.602014 45 H 4.082633 4.580877 3.813134 2.537043 3.036878 46 H 4.264448 7.234022 6.100618 2.668618 3.062566 47 H 4.444755 8.478975 6.765388 3.927110 2.525927 48 H 3.092354 7.761301 5.618385 3.761588 2.483249 36 37 38 39 40 36 H 0.000000 37 H 2.330185 0.000000 38 H 4.730963 2.467680 0.000000 39 H 6.296670 4.959806 4.299663 0.000000 40 H 4.747249 4.296780 4.960290 2.483228 0.000000 41 H 8.202119 8.751254 10.024735 7.302094 5.425102 42 H 11.084140 12.181325 13.848940 11.546829 9.481100 43 H 9.694729 11.092210 13.061743 11.508412 9.207711 44 H 6.001721 7.021733 8.977930 8.264268 6.083406 45 H 4.754524 5.406454 7.239309 6.639608 4.575362 46 H 5.824411 6.875233 8.441085 6.321922 3.976798 47 H 5.435367 7.019174 8.906681 7.513504 5.111818 48 H 6.733240 8.117058 9.917701 8.033133 5.644058 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423503 5.905121 4.471765 0.000000 45 H 4.544727 7.154009 6.047079 1.775763 0.000000 46 H 3.529015 6.471564 6.104561 4.763966 4.385149 47 H 4.924852 6.946391 6.032752 4.946421 4.832054 48 H 3.566305 5.209237 4.607232 4.432565 4.734082 46 47 48 46 H 0.000000 47 H 1.777623 0.000000 48 H 1.772248 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343113 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2683841479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2140221678 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000007 0.000004 -0.000004 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(RAPF) = -1794.24254086 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000280 -0.000001118 -0.000000853 2 9 -0.000000152 -0.000000454 -0.000000508 3 9 0.000001117 0.000001110 0.000000613 4 8 0.000000305 0.000000384 0.000000272 5 7 -0.000000850 0.000000621 0.000000336 6 7 -0.000000562 0.000000388 0.000000614 7 7 -0.000001026 0.000001216 0.000000857 8 7 -0.000000088 -0.000000272 -0.000000473 9 7 -0.000000383 0.000000576 0.000000613 10 6 -0.000001216 0.000000662 0.000001161 11 6 -0.000000689 0.000000130 0.000000596 12 6 -0.000000781 -0.000000230 0.000000129 13 6 0.000000115 0.000000085 -0.000000100 14 6 0.000000219 -0.000000768 -0.000000472 15 6 0.000000953 -0.000000228 -0.000000588 16 6 0.000000418 -0.000000733 -0.000000680 17 6 -0.000000281 -0.000001088 -0.000000762 18 6 -0.000000096 -0.000000505 -0.000000383 19 6 -0.000000291 0.000000523 0.000000226 20 6 -0.000000147 -0.000000343 -0.000000152 21 6 -0.000000481 -0.000000549 -0.000000204 22 6 -0.000000494 -0.000000315 -0.000000049 23 6 -0.000000375 0.000000162 0.000000157 24 6 0.000000119 0.000000320 0.000000344 25 6 0.000000251 0.000000054 0.000000063 26 6 0.000000421 0.000000082 0.000000035 27 6 0.000000571 0.000000553 0.000000312 28 6 0.000000801 0.000000676 0.000000417 29 6 0.000000686 0.000000492 0.000000148 30 6 0.000000405 0.000000014 -0.000000122 31 6 0.000000324 -0.000000277 -0.000000237 32 1 -0.000001173 0.000001194 0.000001174 33 1 -0.000000758 0.000000348 0.000000503 34 1 0.000000237 0.000000228 0.000000031 35 1 0.000000299 -0.000000644 -0.000000636 36 1 -0.000000438 -0.000001320 -0.000000906 37 1 -0.000000796 -0.000000840 -0.000000513 38 1 -0.000000824 -0.000000422 -0.000000168 39 1 0.000000300 0.000000692 0.000000494 40 1 0.000000374 0.000000253 0.000000084 41 1 0.000000749 0.000000791 0.000000447 42 1 0.000000866 0.000000566 0.000000245 43 1 0.000000336 -0.000000218 -0.000000252 44 1 -0.000000550 -0.000000409 -0.000000103 45 1 -0.000000697 -0.000000262 -0.000000037 46 1 0.000001175 -0.000000102 -0.000000336 47 1 0.000001198 -0.000000703 -0.000000818 48 1 0.000001191 -0.000000318 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001320 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000065 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.82D-12 DEPred=-1.31D-11 R= 1.39D-01 Trust test= 1.39D-01 RLast= 4.23D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 ITU= 0 0 Eigenvalues --- 0.00196 0.00285 0.00300 0.00416 0.00730 Eigenvalues --- 0.00975 0.01046 0.01163 0.01406 0.01558 Eigenvalues --- 0.01795 0.01918 0.02042 0.02067 0.02090 Eigenvalues --- 0.02127 0.02131 0.02140 0.02174 0.02175 Eigenvalues --- 0.02200 0.02205 0.02210 0.02216 0.02230 Eigenvalues --- 0.02241 0.02247 0.02257 0.02276 0.02423 Eigenvalues --- 0.02449 0.02486 0.03370 0.03781 0.04732 Eigenvalues --- 0.04801 0.05021 0.05336 0.05427 0.05566 Eigenvalues --- 0.05640 0.05847 0.06446 0.07170 0.07325 Eigenvalues --- 0.08120 0.08290 0.08489 0.09659 0.12722 Eigenvalues --- 0.15521 0.15704 0.15940 0.15966 0.15996 Eigenvalues --- 0.15999 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16018 0.16045 0.16089 0.16878 0.17397 Eigenvalues --- 0.19190 0.20127 0.20780 0.22027 0.22433 Eigenvalues --- 0.22869 0.23033 0.23316 0.23469 0.23641 Eigenvalues --- 0.23678 0.24326 0.24448 0.24782 0.24971 Eigenvalues --- 0.25017 0.25216 0.25309 0.25827 0.26016 Eigenvalues --- 0.27330 0.28754 0.29551 0.30129 0.30920 Eigenvalues --- 0.33027 0.33564 0.34339 0.34428 0.34562 Eigenvalues --- 0.34651 0.34708 0.35009 0.35345 0.35415 Eigenvalues --- 0.35435 0.35464 0.35502 0.35510 0.35716 Eigenvalues --- 0.35857 0.35887 0.35983 0.36483 0.37547 Eigenvalues --- 0.40135 0.41076 0.41387 0.41748 0.42376 Eigenvalues --- 0.43358 0.44927 0.45400 0.45530 0.46370 Eigenvalues --- 0.46613 0.46759 0.47301 0.47682 0.47970 Eigenvalues --- 0.48094 0.48455 0.49304 0.51035 0.51689 Eigenvalues --- 0.53289 0.53715 0.54931 0.57273 0.57948 Eigenvalues --- 0.61583 0.63953 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.46686026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96280755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000612 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 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84223 -0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93834 -0.00000 0.00000 -0.00000 -0.00000 2.93834 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95483 0.00000 0.00000 0.00000 0.00000 2.95483 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56259 -0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96358 0.00000 0.00000 0.00000 0.00000 1.96358 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14362 -0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 -0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94111 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A20 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A21 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 -0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91483 -0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89899 0.00000 0.00000 0.00000 0.00000 1.89899 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93038 A27 1.93620 0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91500 -0.00000 0.00000 -0.00000 -0.00000 1.91500 A29 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89463 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14706 0.00000 0.00000 0.00000 0.00000 2.14706 A41 2.15504 -0.00000 0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 -0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99047 -0.00000 0.00000 0.00000 0.00000 1.99047 A46 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20945 0.00000 0.00000 0.00000 0.00000 2.20945 A48 2.11744 0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 -0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 -0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 A85 3.14472 0.00000 0.00000 0.00000 0.00000 3.14472 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00839 D4 -3.10462 0.00000 0.00000 0.00000 0.00000 -3.10462 D5 1.18935 -0.00000 0.00000 0.00000 0.00000 1.18935 D6 -0.92874 -0.00000 0.00000 0.00000 0.00000 -0.92874 D7 -3.03227 0.00000 0.00000 0.00000 0.00000 -3.03226 D8 0.01233 0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04805 0.00000 0.00000 0.00000 0.00000 3.04805 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12938 D12 -3.03820 -0.00000 0.00000 -0.00000 -0.00000 -3.03820 D13 0.10634 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58719 0.00000 0.00000 0.00000 0.00000 -1.58718 D15 2.55590 0.00000 0.00000 0.00000 0.00000 2.55591 D16 0.50362 0.00000 0.00000 0.00000 0.00000 0.50363 D17 1.42505 -0.00000 0.00000 -0.00000 -0.00000 1.42505 D18 -0.71505 -0.00000 0.00000 -0.00000 -0.00000 -0.71505 D19 -2.76732 -0.00000 0.00000 -0.00000 -0.00000 -2.76733 D20 -0.00606 -0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00714 0.00000 0.00000 0.00000 0.00000 -0.00714 D27 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14048 -0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 0.88142 -0.00000 0.00000 0.00000 0.00000 0.88142 D31 3.00788 0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16133 0.00000 0.00000 0.00000 0.00000 -1.16133 D33 3.01124 -0.00000 0.00000 -0.00000 -0.00000 3.01124 D34 -1.14549 -0.00000 0.00000 -0.00000 -0.00000 -1.14549 D35 0.96849 0.00000 0.00000 -0.00000 -0.00000 0.96849 D36 -1.17280 -0.00000 0.00000 0.00000 0.00000 -1.17280 D37 0.95366 0.00000 0.00000 0.00000 0.00000 0.95366 D38 3.06764 0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D40 1.09892 -0.00000 0.00000 -0.00000 -0.00000 1.09892 D41 -3.11896 -0.00000 0.00000 -0.00000 -0.00000 -3.11896 D42 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D43 -1.02310 0.00000 0.00000 -0.00000 -0.00000 -1.02310 D44 1.04220 0.00000 0.00000 -0.00000 -0.00000 1.04220 D45 1.04572 -0.00000 0.00000 -0.00000 -0.00000 1.04572 D46 -3.11805 -0.00000 0.00000 -0.00000 -0.00000 -3.11805 D47 -1.05275 -0.00000 0.00000 -0.00000 -0.00000 -1.05275 D48 -0.04914 0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13919 0.00000 0.00000 -0.00000 -0.00000 3.13919 D50 2.02704 -0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06781 -0.00000 0.00000 -0.00000 -0.00000 -1.06781 D52 -2.15173 0.00000 0.00000 0.00000 0.00000 -2.15172 D53 1.03661 -0.00000 0.00000 0.00000 0.00000 1.03661 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12099 0.00000 0.00000 -0.00000 -0.00000 -1.12099 D58 0.97826 0.00000 0.00000 -0.00000 -0.00000 0.97825 D59 3.07721 0.00000 0.00000 -0.00000 -0.00000 3.07721 D60 3.08380 -0.00000 0.00000 -0.00000 -0.00000 3.08380 D61 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33898 -0.00000 0.00000 -0.00000 -0.00000 2.33898 D64 -0.80074 -0.00000 0.00000 -0.00000 -0.00000 -0.80074 D65 -1.81241 -0.00000 0.00000 -0.00001 -0.00001 -1.81242 D66 1.33105 -0.00000 0.00000 -0.00000 -0.00000 1.33105 D67 0.27641 0.00000 0.00000 -0.00000 -0.00000 0.27641 D68 -2.86331 0.00000 0.00000 -0.00000 -0.00000 -2.86331 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 3.09599 -0.00000 0.00000 -0.00000 -0.00000 3.09599 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03161 D73 2.84874 0.00000 0.00000 0.00000 0.00000 2.84875 D74 -0.29232 0.00000 0.00000 0.00000 0.00000 -0.29232 D75 -0.30750 -0.00000 0.00000 -0.00000 -0.00000 -0.30750 D76 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 D77 3.12860 -0.00000 0.00000 -0.00000 -0.00000 3.12860 D78 -0.03688 -0.00000 0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01352 -0.00000 0.00000 0.00000 0.00000 -0.01352 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13199 0.00000 0.00000 0.00000 0.00000 -3.13199 D82 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01013 D84 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13793 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 0.00000 0.00000 -0.00000 -0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D90 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D91 0.01073 -0.00000 0.00000 0.00000 0.00000 0.01073 D92 -3.12742 -0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13865 0.00000 0.00000 -0.00000 -0.00000 3.13865 D94 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D100 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12605 0.00000 0.00000 -0.00000 -0.00000 3.12605 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D115 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.061843D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999262 7.959789 6.675920 2 9 0 -2.063163 10.765498 2.813086 3 9 0 2.427577 9.542480 0.018868 4 8 0 1.046634 8.398357 4.455740 5 7 0 1.090163 11.115154 5.117324 6 7 0 2.053105 10.812560 6.011834 7 7 0 2.797383 12.354323 4.528539 8 7 0 -0.522954 7.365883 6.469203 9 7 0 3.813663 4.338120 11.955740 10 6 0 3.050543 11.583758 5.617578 11 6 0 1.555113 12.024714 4.237598 12 6 0 -0.155383 10.396172 5.119142 13 6 0 -0.093935 9.161704 4.175725 14 6 0 -1.386754 8.299677 4.350260 15 6 0 -1.356018 7.073832 3.430492 16 6 0 -1.512253 7.858311 5.779914 17 6 0 -2.204161 7.293578 8.043595 18 6 0 -0.885883 7.047020 7.757224 19 6 0 3.019707 4.803049 11.245033 20 6 0 0.115686 6.481178 8.667451 21 6 0 -0.088004 6.462444 10.054438 22 6 0 0.859033 5.911213 10.902685 23 6 0 2.039934 5.372313 10.372609 24 6 0 2.258739 5.396826 8.988798 25 6 0 1.303113 5.947107 8.148175 26 6 0 0.035518 9.647353 2.741105 27 6 0 1.179923 9.351908 2.001180 28 6 0 1.317048 9.840893 0.709455 29 6 0 0.344217 10.630263 0.110971 30 6 0 -0.802622 10.932670 0.839182 31 6 0 -0.936524 10.440544 2.128153 32 1 0 3.996120 11.595071 6.141585 33 1 0 0.959162 12.408312 3.421400 34 1 0 0.910475 8.007848 5.338536 35 1 0 -2.250969 8.922253 4.101039 36 1 0 -2.742752 7.097059 8.959794 37 1 0 -0.985738 6.902805 10.477994 38 1 0 0.700225 5.901733 11.976269 39 1 0 3.176143 4.982092 8.583454 40 1 0 1.464548 5.963555 7.075609 41 1 0 1.962443 8.751436 2.448354 42 1 0 0.488667 10.997041 -0.899529 43 1 0 -1.595502 11.544997 0.422375 44 1 0 -0.964996 11.065813 4.823464 45 1 0 -0.323924 10.071383 6.147651 46 1 0 -0.463070 6.479669 3.635731 47 1 0 -2.239755 6.449277 3.586659 48 1 0 -1.330620 7.383975 2.382554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865158 0.000000 3 F 8.733374 5.428644 0.000000 4 O 4.635818 4.239399 4.785588 0.000000 5 N 5.395270 3.921126 5.500567 2.796530 0.000000 6 N 5.840010 5.213239 6.137506 3.043484 1.348691 7 N 7.584475 5.393704 5.327321 4.326672 2.190162 8 N 2.554908 5.224635 7.419571 2.753842 4.299623 9 N 9.349274 12.626812 13.095629 8.966157 10.005477 10 C 7.131155 5.889372 5.991699 3.938566 2.076760 11 C 6.573534 4.087393 4.971958 3.668325 1.348108 12 C 4.055511 3.015612 5.780421 2.424090 1.438166 13 C 4.017026 2.882151 4.876728 1.400716 2.470762 14 C 2.850333 2.983404 5.903781 2.437671 3.827586 15 C 3.744059 3.809152 5.661182 2.928862 5.016122 16 C 1.739057 4.190143 7.179717 2.931380 4.221211 17 C 1.716554 6.279517 9.534505 4.965975 5.832673 18 C 2.543371 6.297425 8.780005 4.057158 5.236750 19 C 8.189615 11.510173 12.199984 7.931819 9.006366 20 C 3.981882 7.574718 9.461204 4.720248 5.918339 21 C 4.704450 8.651861 10.794788 6.031632 6.885556 22 C 6.078539 9.876483 11.580324 6.912610 7.784910 23 C 6.764173 10.152253 11.168730 6.719593 7.842214 24 C 6.290052 9.254236 9.883046 5.570189 7.003796 25 C 4.972812 7.938002 8.959730 4.439424 5.995008 26 C 5.247907 2.379052 3.625399 2.349962 2.985487 27 C 6.423144 3.629743 2.350004 2.636643 3.581542 28 C 7.600512 4.087295 1.341356 4.023516 4.593966 29 C 7.836378 3.621490 2.352051 4.934755 5.084793 30 C 6.908745 2.348022 3.611056 4.787691 4.681712 31 C 5.575950 1.357956 4.070968 3.677106 3.673922 32 H 7.901656 6.962902 6.645384 4.664818 3.118336 33 H 6.786042 3.493327 4.684705 4.142131 2.136721 34 H 4.132427 4.777557 5.740693 0.974867 3.120349 35 H 2.848910 2.256468 6.239999 3.357747 4.123690 36 H 2.454828 7.190362 10.613791 6.028211 6.752844 37 H 4.430267 8.650552 11.314235 6.529530 7.126713 38 H 6.783473 10.735755 12.618170 7.931676 8.624207 39 H 7.116249 9.705424 9.731887 5.765735 7.347096 40 H 4.906149 7.326152 7.970804 3.600920 5.523949 41 H 6.566394 4.516080 2.597018 2.234495 3.670346 42 H 8.875696 4.510982 2.592021 5.978578 6.047997 43 H 7.343778 2.557699 4.511990 5.757626 5.425873 44 H 4.149363 2.310363 6.075709 3.361130 2.076648 45 H 3.448960 3.824404 6.738878 2.745908 2.037320 46 H 4.226793 4.648158 5.551427 2.575458 5.108364 47 H 3.521652 4.388549 6.639354 3.918490 5.933102 48 H 4.642081 3.486642 4.936618 3.313367 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327222 6.298837 0.000000 9 N 8.963702 10.975229 7.620740 0.000000 10 C 1.321010 1.357890 5.593355 9.656807 0.000000 11 C 2.205726 1.317772 5.568045 11.124499 2.082089 12 C 2.418201 3.591934 3.337728 9.959538 3.454961 13 C 3.272064 4.321692 2.944329 9.953136 4.222917 14 C 4.572531 5.829146 2.471446 10.029038 5.663999 15 C 5.680099 6.807351 3.164342 10.338742 6.673871 16 C 4.636071 6.352403 1.302428 8.882452 5.892743 17 C 5.885201 7.936132 2.304429 7.762333 7.204382 18 C 5.085600 7.222072 1.375641 6.859403 6.376169 19 C 8.027136 10.108534 6.475115 1.162596 8.811766 20 C 5.437532 7.669154 2.454151 5.392641 6.629588 21 C 6.312726 8.577602 3.722807 4.832256 7.467534 22 C 7.026338 9.268258 4.866386 3.509044 8.056851 23 C 6.972290 9.136485 5.077332 2.592676 7.887567 24 C 6.183427 8.281957 4.238320 3.513032 7.090149 25 C 5.366477 7.509130 2.857691 4.836243 6.421003 26 C 4.015723 4.260341 4.406327 11.285913 4.595012 27 C 4.356753 4.244786 5.177578 11.452856 4.643135 28 C 5.440693 4.805634 6.533451 12.766852 5.489285 29 C 6.146032 5.339036 7.199672 13.853760 6.209353 30 C 5.909816 5.347194 6.670631 13.725015 6.172832 31 C 4.915207 4.833887 5.335663 12.505412 5.420307 32 H 2.098683 2.148337 6.198016 9.300593 1.081124 33 H 3.233184 2.146561 6.075513 12.087643 3.142762 34 H 3.102474 4.807116 1.935264 8.104492 4.176708 35 H 5.074392 6.119454 3.319115 10.931165 6.122869 36 H 6.745047 8.829946 3.347060 7.718421 8.053766 37 H 6.668383 8.912187 4.061898 5.638758 7.862985 38 H 7.843532 10.074854 5.828179 3.484078 8.845471 39 H 6.470611 8.422327 4.882196 3.491911 7.238384 40 H 4.999086 7.007562 2.506874 5.654737 6.018963 41 H 4.117626 4.243240 4.925869 10.644001 4.387481 42 H 7.088614 6.052793 8.276890 14.854453 7.027100 43 H 6.714971 6.067374 7.428289 14.636141 6.969746 44 H 3.253505 3.987824 4.073492 10.907190 4.125947 45 H 2.493603 4.192362 2.731801 9.150073 3.735677 46 H 5.545354 6.777848 2.969433 9.596834 6.505761 47 H 6.583947 7.818533 3.478022 10.542408 7.646880 48 H 6.031290 6.808084 4.165736 11.286574 6.877364 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304545 1.554903 0.000000 14 C 4.747965 2.550048 1.563628 0.000000 15 C 5.799770 3.915483 2.550967 1.532845 0.000000 16 C 5.398740 2.952703 2.506767 1.501487 2.481854 17 C 7.141526 4.730329 4.785746 3.914219 4.695568 18 C 6.566861 4.325498 4.233935 3.664345 4.352282 19 C 10.168659 8.882048 8.869485 8.898383 9.239615 20 C 7.240603 5.290667 5.234955 4.919594 5.472010 21 C 8.214275 6.311570 6.468795 6.131870 6.771878 22 C 9.070987 7.388726 7.531655 7.326841 7.879835 23 C 9.062442 7.593254 7.570618 7.521991 7.913321 24 C 8.185224 6.767251 6.547904 6.575120 6.839122 25 C 7.231419 5.576418 5.297711 5.214800 5.531458 26 C 3.193823 2.500446 1.520114 2.535442 3.005767 27 C 3.505171 3.548973 2.527358 3.634996 3.696425 28 C 4.156145 4.682064 3.803577 4.789713 4.712319 29 C 4.521041 5.038469 4.344061 5.138040 5.153466 30 C 4.277932 4.361743 3.843316 4.427361 4.681000 31 C 3.628720 3.091628 2.556940 3.118297 3.634117 32 H 3.125424 4.440465 5.149218 6.560778 7.512457 33 H 1.080964 2.858888 3.495495 4.821512 5.815222 34 H 4.214598 2.624553 1.921550 2.517761 3.106446 35 H 4.912248 2.756892 2.171568 1.093882 2.160377 36 H 8.065517 5.685881 5.845195 4.953063 5.700593 37 H 8.463594 6.450613 6.754001 6.297714 7.059295 38 H 9.904986 8.243315 8.491560 8.262060 8.867483 39 H 8.432836 7.239668 6.898598 7.053109 7.174182 40 H 6.693292 5.108819 4.589810 4.584204 4.740801 41 H 3.752554 3.784634 2.716767 3.877945 3.845924 42 H 5.346354 6.082783 5.428268 6.193001 6.127276 43 H 4.971160 5.045132 4.692805 5.099407 5.394203 44 H 2.759290 1.091475 2.191790 2.837835 4.246078 45 H 3.315808 1.091662 2.183782 2.738460 4.175342 46 H 5.931512 4.199307 2.760646 2.162447 1.092021 47 H 6.775710 4.719226 3.508390 2.175931 1.093366 48 H 5.771057 4.235968 2.811613 2.171066 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729219 6.613678 5.696828 0.000000 20 C 3.589506 2.535918 1.466912 4.230057 0.000000 21 C 4.716831 3.035193 2.501107 3.718733 1.401990 22 C 5.971346 4.412310 3.772097 2.452294 2.423571 23 C 6.315938 5.208446 4.266766 1.430084 2.799978 24 C 5.529578 4.940501 3.758798 2.454025 2.423171 25 C 4.145800 3.758310 2.480798 3.721033 1.401735 26 C 3.851055 6.218747 5.724697 10.231787 6.719573 27 C 4.874164 7.224924 6.535450 10.465455 7.335724 28 C 6.135563 8.525100 7.894915 11.801581 8.721276 29 C 6.577774 8.975200 8.533344 12.848424 9.512122 30 C 5.862260 8.192122 7.935018 12.667446 9.052119 31 C 4.509407 6.819293 6.573052 11.425875 7.716615 32 H 6.666061 7.782286 6.865058 8.551616 6.898527 33 H 5.689726 7.584972 7.137717 11.103832 7.960113 34 H 2.467142 4.186703 3.162301 7.043174 3.747544 35 H 2.120446 4.265972 4.329855 9.786957 5.693155 36 H 3.493605 1.080797 2.212836 6.609897 2.938613 37 H 4.823087 2.750192 2.726419 4.587037 2.160780 38 H 6.864261 5.083170 4.650566 2.668671 3.409651 39 H 6.173617 5.880654 4.631052 2.672177 3.408917 40 H 3.759026 4.020620 2.676382 4.598846 2.149726 41 H 4.895966 7.126897 6.261158 9.699955 6.873263 42 H 7.646585 10.047210 9.614127 13.865861 10.585803 43 H 6.503983 8.748029 8.633386 13.560381 9.826072 44 H 3.391512 5.112194 4.976334 9.815122 6.079719 45 H 2.538709 3.853063 3.471786 8.057203 4.408199 46 H 2.756621 4.808650 4.181790 8.534769 5.064896 47 H 2.706474 4.536341 4.425368 9.435185 5.600319 48 H 3.435118 5.728755 5.403555 10.204413 6.512048 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977703 9.013784 8.974047 7.876761 6.673457 27 C 8.649370 9.548724 9.309008 8.101439 7.028044 28 C 10.035776 10.934080 10.670863 9.443730 8.396209 29 C 10.790276 11.789637 11.654300 10.481892 9.351368 30 C 10.267159 11.368826 11.396663 10.316673 9.094578 31 C 8.909056 10.036497 10.125085 9.094902 7.838854 32 H 7.637693 8.050816 7.775022 7.038704 6.571012 33 H 8.969230 9.909184 9.949505 9.046864 8.012981 34 H 5.062111 5.946283 5.793411 4.686114 3.506407 35 H 6.795001 8.062311 8.387283 7.527037 6.153236 36 H 2.940862 4.260740 5.276825 5.282665 4.283707 37 H 1.085930 2.137006 3.392374 3.874571 3.402977 38 H 2.151543 1.085308 2.155650 3.407180 3.875543 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395988 3.875035 3.398654 2.147606 1.084772 41 H 8.203434 8.986662 8.615004 7.356535 6.386465 42 H 11.869479 12.856713 12.692719 11.501068 10.393561 43 H 10.994614 12.149121 12.260733 11.226699 9.971275 44 H 7.023048 8.176423 8.499327 7.738209 6.511465 45 H 5.323823 6.427811 6.746804 6.049277 4.864052 46 H 6.429680 7.408085 7.271644 6.102141 4.874955 47 H 6.816332 7.963431 8.094734 7.108249 5.797545 48 H 7.826310 8.919430 8.902157 7.776549 6.499502 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729629 2.396938 1.386204 32 H 5.571646 5.486866 6.305760 7.115866 7.182073 33 H 2.989785 3.377478 3.751582 3.807697 3.456769 34 H 3.193771 3.607914 4.995372 5.875810 5.633247 35 H 2.757393 4.045372 5.007743 5.056968 4.096242 36 H 7.272887 8.300243 9.595765 10.015716 9.188055 37 H 8.272543 9.085404 10.457511 11.096751 10.448925 38 H 9.987981 10.565804 11.951508 12.777755 12.312741 39 H 8.109330 8.149020 9.437375 10.569040 10.545791 40 H 5.865187 6.108337 7.455429 8.458102 8.290066 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873660 3.386640 2.167076 1.085048 44 H 2.710955 3.937440 4.861401 4.910329 3.989811 45 H 3.451601 4.469051 5.685058 6.099201 5.399148 46 H 3.329140 3.690656 4.798931 5.504823 5.269270 47 H 4.014912 4.757437 5.694928 6.019797 5.451128 48 H 2.667915 3.212636 3.980685 4.301575 3.905639 31 32 33 34 35 31 C 0.000000 32 H 6.463092 0.000000 33 H 3.022950 4.157388 0.000000 34 H 4.431250 4.799403 4.800194 0.000000 35 H 2.815183 7.094640 4.787427 3.516001 0.000000 36 H 7.817460 8.578276 8.519823 5.223899 5.213510 37 H 9.068510 8.101896 9.159081 5.588450 6.807682 38 H 10.966547 8.793212 10.751204 6.967024 8.936014 39 H 9.401045 7.096942 9.311850 4.981761 8.066627 40 H 7.091256 6.244616 7.425870 2.739261 5.604197 41 H 3.370405 5.085475 3.914860 3.164287 4.529171 42 H 3.392303 7.889053 4.569845 6.930127 6.067622 43 H 2.136292 7.998631 4.033085 6.554386 4.565193 44 H 2.767034 5.160449 2.733216 3.624064 2.602014 45 H 4.082637 4.580879 3.813133 2.537043 3.036877 46 H 4.264444 7.234019 6.100614 2.668615 3.062566 47 H 4.444757 8.478973 6.765388 3.927107 2.525929 48 H 3.092353 7.761302 5.618386 3.761589 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330186 0.000000 38 H 4.730964 2.467680 0.000000 39 H 6.296669 4.959806 4.299663 0.000000 40 H 4.747248 4.296780 4.960290 2.483229 0.000000 41 H 8.202115 8.751247 10.024728 7.302087 5.425096 42 H 11.084141 12.181325 13.848939 11.546823 9.481095 43 H 9.694733 11.092215 13.061748 11.508411 9.207710 44 H 6.001721 7.021736 8.977934 8.264274 6.083410 45 H 4.754523 5.406456 7.239313 6.639616 4.575368 46 H 5.824412 6.875231 8.441081 6.321913 3.976789 47 H 5.435367 7.019170 8.906674 7.513492 5.111806 48 H 6.733240 8.117057 9.917698 8.033126 5.644052 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423504 5.905127 4.471771 0.000000 45 H 4.544726 7.154012 6.047084 1.775763 0.000000 46 H 3.529009 6.471556 6.104556 4.763965 4.385147 47 H 4.924850 6.946389 6.032753 4.946423 4.832053 48 H 3.566307 5.209234 4.607229 4.432567 4.734084 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343112 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2682843829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2139223988 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000007 0.000002 -0.000002 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(RAPF) = -1794.24254086 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000272 -0.000001265 -0.000000829 2 9 0.000000056 -0.000000623 -0.000000374 3 9 0.000001051 0.000001128 0.000000653 4 8 0.000000386 0.000000293 0.000000106 5 7 -0.000000651 0.000000032 0.000000370 6 7 -0.000000946 0.000000701 0.000000792 7 7 -0.000000945 0.000000787 0.000000856 8 7 0.000000124 -0.000000342 -0.000000386 9 7 -0.000000380 0.000000600 0.000000603 10 6 -0.000001046 0.000000821 0.000000959 11 6 -0.000000964 0.000000711 0.000000709 12 6 -0.000000482 -0.000000070 -0.000000051 13 6 0.000000023 -0.000000183 -0.000000179 14 6 0.000000439 -0.000000440 -0.000000487 15 6 0.000000995 -0.000000370 -0.000000558 16 6 0.000000266 -0.000000570 -0.000000562 17 6 -0.000000246 -0.000000919 -0.000000877 18 6 -0.000000108 -0.000000661 -0.000000357 19 6 -0.000000078 0.000000358 0.000000434 20 6 -0.000000152 -0.000000367 -0.000000209 21 6 -0.000000551 -0.000000493 -0.000000309 22 6 -0.000000678 -0.000000216 -0.000000054 23 6 -0.000000332 0.000000156 0.000000198 24 6 0.000000094 0.000000355 0.000000133 25 6 0.000000128 0.000000113 0.000000041 26 6 0.000000189 0.000000203 0.000000089 27 6 0.000000703 0.000000554 0.000000215 28 6 0.000000818 0.000000730 0.000000374 29 6 0.000000744 0.000000414 0.000000135 30 6 0.000000410 0.000000017 -0.000000081 31 6 0.000000264 -0.000000177 -0.000000235 32 1 -0.000001188 0.000001140 0.000001188 33 1 -0.000000729 0.000000390 0.000000496 34 1 0.000000217 0.000000117 0.000000281 35 1 0.000000157 -0.000000716 -0.000000653 36 1 -0.000000471 -0.000001281 -0.000000905 37 1 -0.000000782 -0.000000837 -0.000000480 38 1 -0.000000843 -0.000000414 -0.000000094 39 1 0.000000366 0.000000655 0.000000465 40 1 0.000000405 0.000000234 0.000000093 41 1 0.000000711 0.000000787 0.000000429 42 1 0.000000863 0.000000574 0.000000255 43 1 0.000000334 -0.000000227 -0.000000241 44 1 -0.000000716 -0.000000365 -0.000000169 45 1 -0.000000678 -0.000000258 -0.000000021 46 1 0.000001147 -0.000000115 -0.000000375 47 1 0.000001179 -0.000000678 -0.000000861 48 1 0.000001174 -0.000000281 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000047 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.36D-11 DEPred=-4.06D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.97D-05 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 ITU= -1 0 0 Eigenvalues --- 0.00160 0.00279 0.00299 0.00404 0.00741 Eigenvalues --- 0.00976 0.01036 0.01166 0.01423 0.01557 Eigenvalues --- 0.01795 0.01914 0.02046 0.02067 0.02103 Eigenvalues --- 0.02130 0.02135 0.02143 0.02174 0.02175 Eigenvalues --- 0.02200 0.02205 0.02210 0.02214 0.02230 Eigenvalues --- 0.02241 0.02246 0.02255 0.02281 0.02426 Eigenvalues --- 0.02455 0.02487 0.03338 0.04639 0.04795 Eigenvalues --- 0.04824 0.05213 0.05393 0.05478 0.05618 Eigenvalues --- 0.05687 0.05863 0.06379 0.07163 0.07335 Eigenvalues --- 0.07989 0.08241 0.08497 0.09652 0.12842 Eigenvalues --- 0.15312 0.15717 0.15948 0.15968 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16018 0.16045 0.16149 0.17000 0.17274 Eigenvalues --- 0.19013 0.20216 0.21142 0.22019 0.22384 Eigenvalues --- 0.22767 0.23031 0.23141 0.23427 0.23583 Eigenvalues --- 0.24112 0.24241 0.24457 0.24952 0.25008 Eigenvalues --- 0.25105 0.25212 0.25389 0.25906 0.25995 Eigenvalues --- 0.27262 0.29206 0.29485 0.30419 0.30660 Eigenvalues --- 0.33154 0.33576 0.34345 0.34427 0.34569 Eigenvalues --- 0.34632 0.34737 0.35006 0.35345 0.35415 Eigenvalues --- 0.35446 0.35462 0.35504 0.35512 0.35749 Eigenvalues --- 0.35858 0.35887 0.36000 0.36430 0.38053 Eigenvalues --- 0.40020 0.41240 0.41317 0.42367 0.42626 Eigenvalues --- 0.43535 0.44931 0.45393 0.45710 0.46495 Eigenvalues --- 0.46628 0.46899 0.47245 0.47660 0.47975 Eigenvalues --- 0.48126 0.48408 0.50497 0.51511 0.52437 Eigenvalues --- 0.53104 0.54110 0.55597 0.57282 0.57808 Eigenvalues --- 0.61550 0.63853 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.98966043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59591880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000352 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 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93834 0.00000 0.00000 0.00000 0.00000 2.93834 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95483 -0.00000 0.00000 -0.00000 -0.00000 2.95483 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 -0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96358 -0.00000 0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94111 0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A19 1.91934 -0.00000 0.00000 0.00000 0.00000 1.91934 A20 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89899 -0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93038 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93620 A28 1.91500 -0.00000 0.00000 -0.00000 -0.00000 1.91500 A29 1.89022 0.00000 0.00000 0.00000 0.00000 1.89022 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91165 -0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14706 -0.00000 0.00000 0.00000 0.00000 2.14706 A41 2.15504 -0.00000 0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99047 -0.00000 0.00000 -0.00000 -0.00000 1.99047 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20945 0.00000 0.00000 0.00000 0.00000 2.20945 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A53 2.08006 0.00000 0.00000 0.00000 0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 A85 3.14472 0.00000 0.00000 0.00000 0.00000 3.14472 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14067 D3 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10462 -0.00000 0.00000 0.00000 0.00000 -3.10462 D5 1.18935 -0.00000 0.00000 0.00000 0.00000 1.18935 D6 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92874 D7 -3.03226 -0.00000 0.00000 0.00000 0.00000 -3.03226 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04805 -0.00000 0.00000 -0.00000 -0.00000 3.04805 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03820 0.00000 0.00000 0.00000 0.00000 -3.03820 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10634 D14 -1.58718 -0.00000 0.00000 -0.00000 -0.00000 -1.58718 D15 2.55591 -0.00000 0.00000 -0.00000 -0.00000 2.55590 D16 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50363 D17 1.42505 0.00000 0.00000 0.00000 0.00000 1.42505 D18 -0.71505 0.00000 0.00000 0.00000 0.00000 -0.71505 D19 -2.76733 0.00000 0.00000 0.00000 0.00000 -2.76732 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14048 0.00000 0.00000 -0.00000 -0.00000 -3.14048 D30 0.88142 0.00000 0.00000 -0.00000 -0.00000 0.88142 D31 3.00788 0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16133 -0.00000 0.00000 -0.00000 -0.00000 -1.16133 D33 3.01124 0.00000 0.00000 -0.00000 -0.00000 3.01124 D34 -1.14549 0.00000 0.00000 0.00000 0.00000 -1.14549 D35 0.96849 -0.00000 0.00000 -0.00000 -0.00000 0.96849 D36 -1.17280 0.00000 0.00000 -0.00000 -0.00000 -1.17280 D37 0.95366 0.00000 0.00000 0.00000 0.00000 0.95366 D38 3.06764 -0.00000 0.00000 -0.00000 -0.00000 3.06764 D39 -1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D40 1.09892 0.00000 0.00000 0.00000 0.00000 1.09892 D41 -3.11896 -0.00000 0.00000 -0.00000 -0.00000 -3.11896 D42 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D43 -1.02310 0.00000 0.00000 -0.00000 -0.00000 -1.02310 D44 1.04220 -0.00000 0.00000 -0.00000 -0.00000 1.04220 D45 1.04572 0.00000 0.00000 0.00000 0.00000 1.04572 D46 -3.11805 0.00000 0.00000 0.00000 0.00000 -3.11805 D47 -1.05275 0.00000 0.00000 0.00000 0.00000 -1.05275 D48 -0.04914 0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D50 2.02704 0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06781 0.00000 0.00000 0.00000 0.00000 -1.06781 D52 -2.15172 -0.00000 0.00000 -0.00000 -0.00000 -2.15172 D53 1.03661 -0.00000 0.00000 -0.00000 -0.00000 1.03661 D54 0.99812 -0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 -0.00000 0.00000 0.00000 0.00000 3.09736 D56 -1.08687 -0.00000 0.00000 0.00000 0.00000 -1.08687 D57 -1.12099 0.00000 0.00000 0.00000 0.00000 -1.12099 D58 0.97825 0.00000 0.00000 0.00000 0.00000 0.97825 D59 3.07721 0.00000 0.00000 0.00000 0.00000 3.07721 D60 3.08380 -0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10014 D62 0.99882 -0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33898 -0.00000 0.00000 -0.00000 -0.00000 2.33897 D64 -0.80074 -0.00000 0.00000 -0.00000 -0.00000 -0.80075 D65 -1.81242 -0.00000 0.00000 -0.00000 -0.00000 -1.81242 D66 1.33105 0.00000 0.00000 -0.00000 -0.00000 1.33104 D67 0.27641 -0.00000 0.00000 -0.00000 -0.00000 0.27641 D68 -2.86331 0.00000 0.00000 -0.00000 -0.00000 -2.86331 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D71 3.09599 0.00000 0.00000 -0.00000 -0.00000 3.09599 D72 -0.03161 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84875 -0.00000 0.00000 -0.00000 -0.00000 2.84874 D74 -0.29232 -0.00000 0.00000 -0.00000 -0.00000 -0.29232 D75 -0.30750 -0.00000 0.00000 -0.00000 -0.00000 -0.30750 D76 2.83462 -0.00000 0.00000 -0.00000 -0.00000 2.83462 D77 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D78 -0.03688 0.00000 0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01352 0.00000 0.00000 -0.00000 -0.00000 -0.01352 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13199 -0.00000 0.00000 0.00000 0.00000 -3.13199 D82 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D83 0.01013 0.00000 0.00000 0.00000 0.00000 0.01013 D84 -3.13793 -0.00000 0.00000 -0.00000 -0.00000 -3.13793 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D87 -3.11091 0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D90 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D91 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00640 0.00000 0.00000 -0.00000 -0.00000 -0.00640 D96 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.09796 0.00000 0.00000 0.00000 0.00000 -3.09796 D102 0.02884 0.00000 0.00000 0.00000 0.00000 0.02884 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 -0.00000 0.00000 -0.00000 -0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.546616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999260 7.959793 6.675920 2 9 0 -2.063162 10.765496 2.813087 3 9 0 2.427577 9.542481 0.018868 4 8 0 1.046635 8.398356 4.455740 5 7 0 1.090161 11.115155 5.117325 6 7 0 2.053102 10.812563 6.011837 7 7 0 2.797380 12.354326 4.528541 8 7 0 -0.522954 7.365882 6.469202 9 7 0 3.813661 4.338116 11.955739 10 6 0 3.050540 11.583762 5.617580 11 6 0 1.555110 12.024716 4.237600 12 6 0 -0.155384 10.396171 5.119141 13 6 0 -0.093935 9.161703 4.175725 14 6 0 -1.386754 8.299676 4.350259 15 6 0 -1.356016 7.073831 3.430491 16 6 0 -1.512253 7.858310 5.779913 17 6 0 -2.204159 7.293583 8.043596 18 6 0 -0.885882 7.047021 7.757224 19 6 0 3.019707 4.803046 11.245032 20 6 0 0.115687 6.481179 8.667450 21 6 0 -0.088001 6.462449 10.054438 22 6 0 0.859035 5.911217 10.902685 23 6 0 2.039934 5.372311 10.372608 24 6 0 2.258736 5.396820 8.988797 25 6 0 1.303111 5.947102 8.148174 26 6 0 0.035519 9.647352 2.741105 27 6 0 1.179924 9.351908 2.001180 28 6 0 1.317049 9.840894 0.709455 29 6 0 0.344217 10.630263 0.110972 30 6 0 -0.802622 10.932670 0.839182 31 6 0 -0.936524 10.440543 2.128153 32 1 0 3.996117 11.595076 6.141588 33 1 0 0.959160 12.408313 3.421401 34 1 0 0.910477 8.007847 5.338536 35 1 0 -2.250968 8.922251 4.101037 36 1 0 -2.742750 7.097067 8.959796 37 1 0 -0.985733 6.902814 10.477995 38 1 0 0.700230 5.901740 11.976269 39 1 0 3.176139 4.982082 8.583452 40 1 0 1.464544 5.963547 7.075608 41 1 0 1.962445 8.751436 2.448354 42 1 0 0.488667 10.997041 -0.899529 43 1 0 -1.595502 11.544996 0.422376 44 1 0 -0.964998 11.065811 4.823463 45 1 0 -0.323926 10.071383 6.147650 46 1 0 -0.463069 6.479667 3.635731 47 1 0 -2.239754 6.449276 3.586657 48 1 0 -1.330617 7.383974 2.382553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865155 0.000000 3 F 8.733374 5.428643 0.000000 4 O 4.635818 4.239398 4.785589 0.000000 5 N 5.395266 3.921125 5.500568 2.796530 0.000000 6 N 5.840006 5.213237 6.137509 3.043486 1.348691 7 N 7.584471 5.393703 5.327324 4.326673 2.190162 8 N 2.554908 5.224634 7.419571 2.753841 4.299623 9 N 9.349274 12.626811 13.095631 8.966157 10.005480 10 C 7.131151 5.889370 5.991702 3.938567 2.076760 11 C 6.573530 4.087391 4.971961 3.668326 1.348108 12 C 4.055507 3.015610 5.780421 2.424090 1.438166 13 C 4.017024 2.882150 4.876728 1.400716 2.470763 14 C 2.850333 2.983403 5.903781 2.437672 3.827586 15 C 3.744061 3.809151 5.661182 2.928862 5.016123 16 C 1.739057 4.190141 7.179717 2.931380 4.221210 17 C 1.716554 6.279513 9.534505 4.965973 5.832668 18 C 2.543371 6.297423 8.780005 4.057157 5.236748 19 C 8.189615 11.510172 12.199984 7.931819 9.006368 20 C 3.981882 7.574716 9.461204 4.720247 5.918338 21 C 4.704451 8.651858 10.794786 6.031630 6.885552 22 C 6.078540 9.876480 11.580323 6.912608 7.784907 23 C 6.764173 10.152251 11.168730 6.719592 7.842215 24 C 6.290052 9.254236 9.883048 5.570189 7.003800 25 C 4.972812 7.938002 8.959732 4.439425 5.995012 26 C 5.247906 2.379052 3.625399 2.349962 2.985487 27 C 6.423143 3.629743 2.350004 2.636644 3.581543 28 C 7.600511 4.087295 1.341356 4.023517 4.593967 29 C 7.836377 3.621490 2.352051 4.934756 5.084794 30 C 6.908743 2.348022 3.611056 4.787691 4.681712 31 C 5.575948 1.357956 4.070967 3.677106 3.673922 32 H 7.901652 6.962900 6.645387 4.664820 3.118336 33 H 6.786038 3.493325 4.684707 4.142132 2.136720 34 H 4.132426 4.777557 5.740694 0.974867 3.120350 35 H 2.848910 2.256466 6.239999 3.357747 4.123689 36 H 2.454828 7.190358 10.613790 6.028210 6.752838 37 H 4.430267 8.650548 11.314233 6.529526 7.126706 38 H 6.783473 10.735752 12.618168 7.931673 8.624202 39 H 7.116249 9.705425 9.731891 5.765737 7.347104 40 H 4.906149 7.326152 7.970808 3.600923 5.523957 41 H 6.566395 4.516080 2.597018 2.234497 3.670348 42 H 8.875694 4.510983 2.592021 5.978579 6.047998 43 H 7.343775 2.557699 4.511990 5.757626 5.425872 44 H 4.149358 2.310360 6.075709 3.361131 2.076648 45 H 3.448955 3.824401 6.738878 2.745908 2.037320 46 H 4.226795 4.648158 5.551428 2.575459 5.108364 47 H 3.521656 4.388548 6.639354 3.918491 5.933102 48 H 4.642083 3.486642 4.936617 3.313367 5.221193 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327223 6.298838 0.000000 9 N 8.963705 10.975232 7.620740 0.000000 10 C 1.321010 1.357890 5.593356 9.656811 0.000000 11 C 2.205726 1.317772 5.568046 11.124502 2.082089 12 C 2.418201 3.591934 3.337728 9.959539 3.454961 13 C 3.272066 4.321692 2.944329 9.953136 4.222918 14 C 4.572532 5.829146 2.471446 10.029038 5.664000 15 C 5.680101 6.807352 3.164341 10.338741 6.673872 16 C 4.636071 6.352403 1.302428 8.882453 5.892743 17 C 5.885196 7.936127 2.304429 7.762333 7.204377 18 C 5.085598 7.222070 1.375641 6.859403 6.376167 19 C 8.027138 10.108536 6.475115 1.162596 8.811769 20 C 5.437532 7.669153 2.454151 5.392641 6.629587 21 C 6.312721 8.577598 3.722807 4.832256 7.467530 22 C 7.026335 9.268255 4.866386 3.509043 8.056847 23 C 6.972291 9.136486 5.077332 2.592676 7.887569 24 C 6.183433 8.281963 4.238320 3.513032 7.090155 25 C 5.366483 7.509135 2.857691 4.836243 6.421008 26 C 4.015724 4.260341 4.406326 11.285913 4.595013 27 C 4.356755 4.244788 5.177578 11.452857 4.643137 28 C 5.440695 4.805636 6.533451 12.766853 5.489287 29 C 6.146034 5.339037 7.199672 13.853760 6.209354 30 C 5.909817 5.347194 6.670631 13.725015 6.172832 31 C 4.915207 4.833887 5.335662 12.505412 5.420307 32 H 2.098683 2.148337 6.198017 9.300598 1.081124 33 H 3.233184 2.146561 6.075513 12.087645 3.142762 34 H 3.102476 4.807117 1.935264 8.104491 4.176710 35 H 5.074392 6.119454 3.319115 10.931165 6.122869 36 H 6.745041 8.829940 3.347060 7.718420 8.053760 37 H 6.668375 8.912179 4.061897 5.638757 7.862977 38 H 7.843526 10.074848 5.828179 3.484077 8.845466 39 H 6.470621 8.422336 4.882197 3.491912 7.238395 40 H 4.999097 7.007571 2.506874 5.654738 6.018974 41 H 4.117630 4.243242 4.925870 10.644002 4.387484 42 H 7.088615 6.052794 8.276889 14.854454 7.027101 43 H 6.714971 6.067373 7.428288 14.636141 6.969745 44 H 3.253505 3.987823 4.073492 10.907192 4.125946 45 H 2.493603 4.192362 2.731802 9.150075 3.735677 46 H 5.545356 6.777849 2.969432 9.596833 6.505763 47 H 6.583948 7.818534 3.478021 10.542408 7.646881 48 H 6.031291 6.808085 4.165735 11.286573 6.877365 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304546 1.554903 0.000000 14 C 4.747966 2.550048 1.563628 0.000000 15 C 5.799771 3.915482 2.550966 1.532845 0.000000 16 C 5.398739 2.952702 2.506766 1.501487 2.481854 17 C 7.141521 4.730324 4.785744 3.914219 4.695570 18 C 6.566859 4.325496 4.233934 3.664345 4.352282 19 C 10.168661 8.882049 8.869484 8.898382 9.239614 20 C 7.240602 5.290666 5.234955 4.919594 5.472010 21 C 8.214271 6.311567 6.468793 6.131870 6.771878 22 C 9.070984 7.388724 7.531653 7.326840 7.879835 23 C 9.062443 7.593254 7.570618 7.521991 7.913320 24 C 8.185228 6.767254 6.547905 6.575120 6.839120 25 C 7.231424 5.576421 5.297712 5.214800 5.531456 26 C 3.193824 2.500446 1.520114 2.535442 3.005767 27 C 3.505173 3.548974 2.527358 3.634996 3.696425 28 C 4.156147 4.682064 3.803577 4.789713 4.712319 29 C 4.521042 5.038468 4.344061 5.138040 5.153466 30 C 4.277933 4.361742 3.843316 4.427361 4.681000 31 C 3.628721 3.091627 2.556939 3.118296 3.634117 32 H 3.125424 4.440465 5.149218 6.560779 7.512458 33 H 1.080964 2.858888 3.495495 4.821512 5.815223 34 H 4.214600 2.624555 1.921551 2.517762 3.106447 35 H 4.912247 2.756892 2.171568 1.093882 2.160377 36 H 8.065511 5.685876 5.845193 4.953063 5.700595 37 H 8.463586 6.450608 6.753998 6.297713 7.059296 38 H 9.904982 8.243312 8.491558 8.262060 8.867484 39 H 8.432844 7.239673 6.898600 7.053109 7.174180 40 H 6.693300 5.108824 4.589812 4.584204 4.740798 41 H 3.752557 3.784635 2.716768 3.877945 3.845924 42 H 5.346355 6.082782 5.428268 6.193000 6.127276 43 H 4.971159 5.045130 4.692805 5.099406 5.394203 44 H 2.759289 1.091475 2.191790 2.837834 4.246077 45 H 3.315808 1.091662 2.183782 2.738460 4.175342 46 H 5.931514 4.199307 2.760646 2.162447 1.092021 47 H 6.775710 4.719225 3.508390 2.175931 1.093366 48 H 5.771058 4.235967 2.811613 2.171066 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729219 6.613678 5.696828 0.000000 20 C 3.589506 2.535918 1.466912 4.230057 0.000000 21 C 4.716831 3.035193 2.501107 3.718733 1.401990 22 C 5.971346 4.412310 3.772097 2.452294 2.423571 23 C 6.315938 5.208446 4.266766 1.430084 2.799978 24 C 5.529578 4.940501 3.758798 2.454025 2.423171 25 C 4.145800 3.758310 2.480798 3.721034 1.401735 26 C 3.851055 6.218745 5.724696 10.231786 6.719572 27 C 4.874164 7.224923 6.535449 10.465455 7.335724 28 C 6.135562 8.525099 7.894914 11.801582 8.721275 29 C 6.577773 8.975198 8.533343 12.848424 9.512122 30 C 5.862259 8.192120 7.935017 12.667446 9.052118 31 C 4.509406 6.819290 6.573051 11.425875 7.716614 32 H 6.666061 7.782281 6.865057 8.551619 6.898526 33 H 5.689725 7.584967 7.137715 11.103834 7.960113 34 H 2.467143 4.186702 3.162300 7.043173 3.747542 35 H 2.120446 4.265972 4.329855 9.786957 5.693155 36 H 3.493605 1.080797 2.212836 6.609897 2.938613 37 H 4.823087 2.750193 2.726419 4.587038 2.160780 38 H 6.864261 5.083170 4.650566 2.668671 3.409651 39 H 6.173617 5.880654 4.631052 2.672177 3.408917 40 H 3.759026 4.020619 2.676382 4.598847 2.149726 41 H 4.895966 7.126897 6.261158 9.699955 6.873263 42 H 7.646585 10.047208 9.614126 13.865861 10.585803 43 H 6.503982 8.748026 8.633384 13.560380 9.826070 44 H 3.391511 5.112189 4.976333 9.815123 6.079718 45 H 2.538708 3.853058 3.471784 8.057205 4.408199 46 H 2.756621 4.808652 4.181790 8.534767 5.064895 47 H 2.706475 4.536345 4.425369 9.435184 5.600319 48 H 3.435118 5.728756 5.403555 10.204412 6.512047 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402113 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977701 9.013782 8.974046 7.876761 6.673458 27 C 8.649369 9.548723 9.309007 8.101441 7.028045 28 C 10.035774 10.934078 10.670863 9.443731 8.396210 29 C 10.790274 11.789636 11.654300 10.481893 9.351369 30 C 10.267156 11.368824 11.396663 10.316673 9.094578 31 C 8.909053 10.036495 10.125084 9.094903 7.838854 32 H 7.637688 8.050813 7.775024 7.038712 6.571018 33 H 8.969227 9.909181 9.949506 9.046868 8.012985 34 H 5.062109 5.946280 5.793410 4.686114 3.506408 35 H 6.795001 8.062311 8.387283 7.527037 6.153236 36 H 2.940863 4.260741 5.276825 5.282665 4.283707 37 H 1.085930 2.137006 3.392374 3.874572 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875543 39 H 3.874260 3.407506 2.155068 1.085329 2.151503 40 H 3.395988 3.875035 3.398654 2.147606 1.084772 41 H 8.203433 8.986661 8.615005 7.356537 6.386467 42 H 11.869477 12.856711 12.692718 11.501070 10.393562 43 H 10.994611 12.149119 12.260732 11.226699 9.971275 44 H 7.023046 8.176422 8.499328 7.738212 6.511467 45 H 5.323820 6.427809 6.746805 6.049280 4.864056 46 H 6.429680 7.408084 7.271642 6.102138 4.874953 47 H 6.816334 7.963432 8.094733 7.108247 5.797543 48 H 7.826310 8.919429 8.902156 7.776547 6.499500 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729628 2.396938 1.386204 32 H 5.571647 5.486868 6.305762 7.115868 7.182073 33 H 2.989786 3.377480 3.751583 3.807698 3.456769 34 H 3.193772 3.607915 4.995373 5.875811 5.633248 35 H 2.757392 4.045371 5.007742 5.056967 4.096241 36 H 7.272885 8.300242 9.595764 10.015715 9.188053 37 H 8.272539 9.085401 10.457508 11.096748 10.448922 38 H 9.987978 10.565802 11.951506 12.777753 12.312738 39 H 8.109332 8.149022 9.437378 10.569043 10.545793 40 H 5.865190 6.108340 7.455432 8.458104 8.290067 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873660 3.386640 2.167076 1.085048 44 H 2.710954 3.937440 4.861401 4.910328 3.989810 45 H 3.451601 4.469052 5.685058 6.099201 5.399147 46 H 3.329140 3.690657 4.798932 5.504823 5.269270 47 H 4.014912 4.757437 5.694928 6.019796 5.451127 48 H 2.667915 3.212636 3.980684 4.301575 3.905639 31 32 33 34 35 31 C 0.000000 32 H 6.463092 0.000000 33 H 3.022950 4.157388 0.000000 34 H 4.431251 4.799405 4.800195 0.000000 35 H 2.815182 7.094640 4.787426 3.516002 0.000000 36 H 7.817457 8.578270 8.519817 5.223898 5.213510 37 H 9.068506 8.101887 9.159074 5.588447 6.807682 38 H 10.966544 8.793205 10.751200 6.967021 8.936013 39 H 9.401047 7.096955 9.311857 4.981763 8.066627 40 H 7.091257 6.244628 7.425876 2.739264 5.604198 41 H 3.370405 5.085478 3.914863 3.164288 4.529171 42 H 3.392303 7.889054 4.569846 6.930127 6.067621 43 H 2.136292 7.998631 4.033084 6.554387 4.565192 44 H 2.767032 5.160449 2.733216 3.624065 2.602012 45 H 4.082636 4.580879 3.813133 2.537044 3.036877 46 H 4.264444 7.234021 6.100615 2.668615 3.062566 47 H 4.444756 8.478975 6.765388 3.927107 2.525929 48 H 3.092352 7.761303 5.618386 3.761589 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330187 0.000000 38 H 4.730965 2.467680 0.000000 39 H 6.296669 4.959806 4.299663 0.000000 40 H 4.747247 4.296780 4.960290 2.483229 0.000000 41 H 8.202114 8.751245 10.024726 7.302090 5.425100 42 H 11.084140 12.181322 13.848936 11.546825 9.481097 43 H 9.694730 11.092211 13.061744 11.508413 9.207711 44 H 6.001715 7.021731 8.977932 8.264278 6.083414 45 H 4.754517 5.406450 7.239311 6.639621 4.575374 46 H 5.824414 6.875231 8.441081 6.321910 3.976786 47 H 5.435371 7.019173 8.906676 7.513488 5.111803 48 H 6.733243 8.117058 9.917698 8.033124 5.644049 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423505 5.905125 4.471769 0.000000 45 H 4.544727 7.154012 6.047082 1.775763 0.000000 46 H 3.529010 6.471557 6.104556 4.763964 4.385147 47 H 4.924850 6.946389 6.032752 4.946422 4.832053 48 H 3.566306 5.209234 4.607229 4.432566 4.734083 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343112 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2683356943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2139737097 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000000 0.000001 -0.000001 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(RAPF) = -1794.24254086 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000192 -0.000001213 -0.000000823 2 9 -0.000000055 -0.000000577 -0.000000433 3 9 0.000001054 0.000001136 0.000000659 4 8 0.000000307 0.000000349 0.000000055 5 7 -0.000000810 0.000000257 0.000000423 6 7 -0.000000877 0.000000490 0.000000678 7 7 -0.000001060 0.000000869 0.000000963 8 7 0.000000117 -0.000000357 -0.000000314 9 7 -0.000000344 0.000000615 0.000000569 10 6 -0.000001001 0.000000893 0.000000951 11 6 -0.000000817 0.000000530 0.000000544 12 6 -0.000000486 -0.000000116 0.000000011 13 6 0.000000095 -0.000000089 -0.000000086 14 6 0.000000430 -0.000000455 -0.000000479 15 6 0.000001008 -0.000000380 -0.000000562 16 6 0.000000247 -0.000000620 -0.000000563 17 6 -0.000000234 -0.000001048 -0.000000827 18 6 -0.000000172 -0.000000592 -0.000000363 19 6 0.000000054 0.000000209 0.000000687 20 6 -0.000000186 -0.000000328 -0.000000250 21 6 -0.000000590 -0.000000477 -0.000000375 22 6 -0.000000833 -0.000000161 0.000000011 23 6 -0.000000339 0.000000201 0.000000128 24 6 0.000000114 0.000000374 -0.000000051 25 6 0.000000053 0.000000149 0.000000018 26 6 0.000000325 0.000000146 0.000000089 27 6 0.000000665 0.000000561 0.000000248 28 6 0.000000807 0.000000722 0.000000349 29 6 0.000000734 0.000000406 0.000000171 30 6 0.000000425 0.000000010 -0.000000109 31 6 0.000000314 -0.000000136 -0.000000225 32 1 -0.000001175 0.000001135 0.000001214 33 1 -0.000000726 0.000000368 0.000000501 34 1 0.000000146 0.000000186 0.000000189 35 1 0.000000193 -0.000000744 -0.000000640 36 1 -0.000000452 -0.000001289 -0.000000939 37 1 -0.000000781 -0.000000850 -0.000000466 38 1 -0.000000835 -0.000000432 -0.000000030 39 1 0.000000426 0.000000637 0.000000462 40 1 0.000000428 0.000000236 0.000000094 41 1 0.000000714 0.000000780 0.000000443 42 1 0.000000855 0.000000566 0.000000258 43 1 0.000000328 -0.000000225 -0.000000251 44 1 -0.000000689 -0.000000369 -0.000000137 45 1 -0.000000676 -0.000000266 -0.000000033 46 1 0.000001154 -0.000000121 -0.000000378 47 1 0.000001163 -0.000000692 -0.000000853 48 1 0.000001172 -0.000000290 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001289 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000048 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -3.77D-11 DEPred=-1.55D-12 R= 2.44D+01 Trust test= 2.44D+01 RLast= 9.76D-06 DXMaxT set to 5.30D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 ITU= -1 -1 0 0 Eigenvalues --- 0.00210 0.00277 0.00334 0.00403 0.00736 Eigenvalues --- 0.00952 0.01034 0.01164 0.01410 0.01550 Eigenvalues --- 0.01797 0.01908 0.02039 0.02067 0.02093 Eigenvalues --- 0.02130 0.02133 0.02141 0.02174 0.02176 Eigenvalues --- 0.02198 0.02205 0.02210 0.02217 0.02231 Eigenvalues --- 0.02239 0.02247 0.02253 0.02285 0.02422 Eigenvalues --- 0.02458 0.02486 0.03371 0.04684 0.04760 Eigenvalues --- 0.04865 0.05149 0.05228 0.05462 0.05596 Eigenvalues --- 0.05638 0.05859 0.06364 0.07215 0.07316 Eigenvalues --- 0.07903 0.08103 0.08450 0.09664 0.12696 Eigenvalues --- 0.14926 0.15762 0.15960 0.15968 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16040 0.16072 0.16150 0.17014 0.17660 Eigenvalues --- 0.19057 0.20156 0.20855 0.21919 0.22128 Eigenvalues --- 0.22556 0.23053 0.23107 0.23404 0.23561 Eigenvalues --- 0.23938 0.24128 0.24496 0.24916 0.24993 Eigenvalues --- 0.25029 0.25070 0.25375 0.25867 0.25947 Eigenvalues --- 0.27248 0.28913 0.29195 0.30296 0.30848 Eigenvalues --- 0.33128 0.33606 0.34311 0.34429 0.34563 Eigenvalues --- 0.34618 0.34736 0.34998 0.35345 0.35415 Eigenvalues --- 0.35454 0.35500 0.35506 0.35550 0.35722 Eigenvalues --- 0.35866 0.35890 0.35998 0.36399 0.37754 Eigenvalues --- 0.40013 0.41279 0.41517 0.42358 0.43324 Eigenvalues --- 0.44174 0.44898 0.45389 0.46452 0.46545 Eigenvalues --- 0.46625 0.47124 0.47560 0.47742 0.48019 Eigenvalues --- 0.48274 0.48746 0.50460 0.51938 0.53048 Eigenvalues --- 0.53613 0.54835 0.56916 0.57613 0.59458 Eigenvalues --- 0.61612 0.64082 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.34933201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09546341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000944 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 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 -0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 -0.00000 -0.00000 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R10 2.49635 0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46123 0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93834 0.00000 0.00000 -0.00000 -0.00000 2.93834 R19 2.06259 0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95483 -0.00000 0.00000 -0.00000 -0.00000 2.95483 R22 2.87260 -0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 -0.00000 0.00000 -0.00000 -0.00000 2.59151 R30 2.04241 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77206 -0.00000 0.00000 0.00000 0.00000 2.77206 R32 2.70247 0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 0.00000 0.00000 0.00000 0.00000 2.64938 R34 2.64890 0.00000 0.00000 0.00000 0.00000 2.64890 R35 2.61866 0.00000 0.00000 0.00000 0.00000 2.61866 R36 2.05211 -0.00000 0.00000 -0.00000 -0.00000 2.05211 R37 2.64961 0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 0.00000 0.00000 0.00000 0.00000 2.64792 R40 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R41 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 -0.00000 0.00000 -0.00000 -0.00000 1.86043 A3 1.91552 0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96358 -0.00000 0.00000 0.00000 0.00000 1.96358 A9 2.01515 -0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94111 -0.00000 0.00000 -0.00000 -0.00000 1.94111 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93054 0.00000 0.00000 -0.00000 -0.00000 1.93054 A19 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A20 1.89995 -0.00000 0.00000 0.00000 0.00000 1.89995 A21 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 -0.00000 -0.00000 1.86861 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89899 -0.00000 0.00000 0.00000 0.00000 1.89899 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93620 -0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91500 0.00000 0.00000 0.00000 0.00000 1.91500 A29 1.89022 0.00000 0.00000 -0.00000 -0.00000 1.89022 A30 1.91551 0.00000 0.00000 -0.00000 -0.00000 1.91551 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 -0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14706 -0.00000 0.00000 -0.00000 -0.00000 2.14706 A41 2.15504 0.00000 0.00000 0.00000 0.00000 2.15504 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99047 0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20945 -0.00000 0.00000 0.00000 0.00000 2.20945 A48 2.11744 -0.00000 0.00000 0.00000 0.00000 2.11744 A49 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 A51 2.10784 0.00000 0.00000 0.00000 0.00000 2.10784 A52 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 -0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 -0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 -0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 -0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 A85 3.14472 0.00000 0.00000 0.00000 0.00000 3.14472 D1 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00078 D2 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00839 D4 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D5 1.18935 0.00000 0.00000 -0.00000 -0.00000 1.18934 D6 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D7 -3.03226 -0.00000 0.00000 -0.00000 -0.00000 -3.03227 D8 0.01233 -0.00000 0.00000 0.00000 0.00000 0.01233 D9 3.04805 -0.00000 0.00000 -0.00000 -0.00000 3.04805 D10 -0.01516 -0.00000 0.00000 -0.00000 -0.00000 -0.01516 D11 3.12939 0.00000 0.00000 -0.00000 -0.00000 3.12938 D12 -3.03820 0.00000 0.00000 0.00000 0.00000 -3.03820 D13 0.10634 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58718 0.00000 0.00000 0.00000 0.00000 -1.58718 D15 2.55590 0.00000 0.00000 0.00000 0.00000 2.55591 D16 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D17 1.42505 0.00000 0.00000 0.00000 0.00000 1.42505 D18 -0.71505 0.00000 0.00000 0.00000 0.00000 -0.71504 D19 -2.76732 -0.00000 0.00000 0.00000 0.00000 -2.76732 D20 -0.00606 0.00000 0.00000 -0.00000 -0.00000 -0.00606 D21 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D24 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D25 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14048 -0.00000 0.00000 0.00000 0.00000 -3.14048 D30 0.88142 0.00000 0.00000 0.00000 0.00000 0.88142 D31 3.00788 -0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16133 0.00000 0.00000 0.00000 0.00000 -1.16133 D33 3.01124 0.00000 0.00000 -0.00000 -0.00000 3.01124 D34 -1.14549 -0.00000 0.00000 -0.00000 -0.00000 -1.14549 D35 0.96849 0.00000 0.00000 0.00000 0.00000 0.96849 D36 -1.17280 0.00000 0.00000 0.00000 0.00000 -1.17280 D37 0.95366 -0.00000 0.00000 -0.00000 -0.00000 0.95366 D38 3.06764 0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02049 -0.00000 0.00000 -0.00000 -0.00000 -1.02049 D40 1.09892 0.00000 0.00000 -0.00000 -0.00000 1.09892 D41 -3.11896 0.00000 0.00000 -0.00000 -0.00000 -3.11896 D42 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D43 -1.02310 0.00000 0.00000 -0.00000 -0.00000 -1.02310 D44 1.04220 0.00000 0.00000 -0.00000 -0.00000 1.04220 D45 1.04572 -0.00000 0.00000 -0.00000 -0.00000 1.04572 D46 -3.11805 -0.00000 0.00000 -0.00000 -0.00000 -3.11806 D47 -1.05275 0.00000 0.00000 -0.00000 -0.00000 -1.05275 D48 -0.04914 -0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D50 2.02704 -0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06781 -0.00000 0.00000 -0.00000 -0.00000 -1.06781 D52 -2.15172 0.00000 0.00000 0.00000 0.00000 -2.15172 D53 1.03661 0.00000 0.00000 -0.00000 -0.00000 1.03661 D54 0.99812 0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09736 0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08687 0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12099 -0.00000 0.00000 -0.00000 -0.00000 -1.12099 D58 0.97825 -0.00000 0.00000 -0.00000 -0.00000 0.97825 D59 3.07721 -0.00000 0.00000 -0.00000 -0.00000 3.07721 D60 3.08380 0.00000 0.00000 -0.00000 -0.00000 3.08380 D61 -1.10014 0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99882 0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33897 0.00000 0.00000 0.00001 0.00001 2.33898 D64 -0.80075 0.00000 0.00000 0.00001 0.00001 -0.80074 D65 -1.81242 0.00000 0.00000 0.00001 0.00001 -1.81241 D66 1.33104 0.00000 0.00000 0.00001 0.00001 1.33105 D67 0.27641 0.00000 0.00000 0.00001 0.00001 0.27642 D68 -2.86331 -0.00000 0.00000 0.00001 0.00001 -2.86331 D69 -0.01428 -0.00000 0.00000 -0.00000 -0.00000 -0.01428 D70 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 3.09599 -0.00000 0.00000 0.00000 0.00000 3.09599 D72 -0.03162 0.00000 0.00000 0.00000 0.00000 -0.03161 D73 2.84874 0.00000 0.00000 0.00000 0.00000 2.84875 D74 -0.29232 0.00000 0.00000 0.00000 0.00000 -0.29231 D75 -0.30750 0.00000 0.00000 0.00000 0.00000 -0.30750 D76 2.83462 0.00000 0.00000 0.00000 0.00000 2.83463 D77 3.12860 -0.00000 0.00000 0.00000 0.00000 3.12860 D78 -0.03688 0.00000 0.00000 0.00000 0.00000 -0.03688 D79 -0.01352 -0.00000 0.00000 0.00000 0.00000 -0.01352 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13199 -0.00000 0.00000 -0.00000 -0.00000 -3.13199 D82 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D83 0.01013 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13793 0.00000 0.00000 -0.00000 -0.00000 -3.13793 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D90 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D91 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D94 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00640 -0.00000 0.00000 0.00000 0.00000 -0.00640 D96 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12605 0.00000 0.00000 -0.00000 -0.00000 3.12605 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.882767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999265 7.959781 6.675917 2 9 0 -2.063160 10.765502 2.813089 3 9 0 2.427573 9.542475 0.018865 4 8 0 1.046633 8.398354 4.455739 5 7 0 1.090166 11.115151 5.117325 6 7 0 2.053109 10.812555 6.011833 7 7 0 2.797387 12.354319 4.528538 8 7 0 -0.522955 7.365886 6.469204 9 7 0 3.813665 4.338129 11.955744 10 6 0 3.050548 11.583752 5.617575 11 6 0 1.555115 12.024713 4.237601 12 6 0 -0.155380 10.396171 5.119143 13 6 0 -0.093935 9.161703 4.175725 14 6 0 -1.386756 8.299679 4.350260 15 6 0 -1.356023 7.073836 3.430490 16 6 0 -1.512254 7.858311 5.779913 17 6 0 -2.204163 7.293571 8.043593 18 6 0 -0.885885 7.047018 7.757223 19 6 0 3.019710 4.803056 11.245035 20 6 0 0.115686 6.481179 8.667451 21 6 0 -0.088008 6.462438 10.054438 22 6 0 0.859029 5.911209 10.902685 23 6 0 2.039935 5.372318 10.372610 24 6 0 2.258744 5.396838 8.988800 25 6 0 1.303117 5.947117 8.148177 26 6 0 0.035518 9.647353 2.741105 27 6 0 1.179922 9.351906 2.001179 28 6 0 1.317046 9.840891 0.709454 29 6 0 0.344216 10.630263 0.110971 30 6 0 -0.802621 10.932672 0.839184 31 6 0 -0.936523 10.440545 2.128154 32 1 0 3.996127 11.595062 6.141580 33 1 0 0.959163 12.408313 3.421405 34 1 0 0.910476 8.007847 5.338536 35 1 0 -2.250969 8.922257 4.101041 36 1 0 -2.742756 7.097049 8.959791 37 1 0 -0.985746 6.902791 10.477993 38 1 0 0.700219 5.901723 11.976269 39 1 0 3.176152 4.982111 8.583457 40 1 0 1.464555 5.963570 7.075611 41 1 0 1.962442 8.751432 2.448352 42 1 0 0.488666 10.997040 -0.899529 43 1 0 -1.595501 11.545000 0.422378 44 1 0 -0.964993 11.065813 4.823466 45 1 0 -0.323922 10.071382 6.147652 46 1 0 -0.463075 6.479671 3.635726 47 1 0 -2.239760 6.449281 3.586658 48 1 0 -1.330626 7.383980 2.382553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865162 0.000000 3 F 8.733375 5.428643 0.000000 4 O 4.635820 4.239399 4.785589 0.000000 5 N 5.395278 3.921125 5.500569 2.796530 0.000000 6 N 5.840018 5.213238 6.137506 3.043483 1.348692 7 N 7.584483 5.393702 5.327324 4.326673 2.190162 8 N 2.554908 5.224634 7.419571 2.753841 4.299620 9 N 9.349275 12.626809 13.095630 8.966156 10.005471 10 C 7.131163 5.889370 5.991699 3.938566 2.076760 11 C 6.573541 4.087391 4.971963 3.668327 1.348108 12 C 4.055518 3.015611 5.780422 2.424090 1.438166 13 C 4.017029 2.882151 4.876728 1.400716 2.470763 14 C 2.850333 2.983404 5.903781 2.437672 3.827586 15 C 3.744055 3.809150 5.661180 2.928863 5.016122 16 C 1.739057 4.190143 7.179716 2.931380 4.221212 17 C 1.716554 6.279518 9.534506 4.965976 5.832677 18 C 2.543371 6.297425 8.780005 4.057158 5.236750 19 C 8.189616 11.510170 12.199984 7.931818 9.006359 20 C 3.981883 7.574717 9.461204 4.720248 5.918336 21 C 4.704450 8.651862 10.794790 6.031634 6.885559 22 C 6.078540 9.876482 11.580326 6.912611 7.784910 23 C 6.764174 10.152250 11.168729 6.719592 7.842208 24 C 6.290052 9.254231 9.883043 5.570184 7.003784 25 C 4.972812 7.937998 8.959727 4.439419 5.994997 26 C 5.247909 2.379052 3.625399 2.349962 2.985487 27 C 6.423145 3.629743 2.350004 2.636644 3.581543 28 C 7.600513 4.087295 1.341356 4.023517 4.593968 29 C 7.836380 3.621490 2.352051 4.934756 5.084794 30 C 6.908747 2.348022 3.611056 4.787691 4.681713 31 C 5.575953 1.357956 4.070967 3.677106 3.673922 32 H 7.901664 6.962900 6.645383 4.664818 3.118336 33 H 6.786048 3.493325 4.684713 4.142134 2.136720 34 H 4.132429 4.777557 5.740694 0.974867 3.120347 35 H 2.848911 2.256467 6.239999 3.357747 4.123688 36 H 2.454828 7.190364 10.613791 6.028212 6.752850 37 H 4.430267 8.650555 11.314240 6.529534 7.126721 38 H 6.783473 10.735756 12.618174 7.931679 8.624210 39 H 7.116249 9.705418 9.731882 5.765728 7.347080 40 H 4.906149 7.326146 7.970798 3.600911 5.523933 41 H 6.566396 4.516080 2.597018 2.234496 3.670347 42 H 8.875697 4.510983 2.592021 5.978578 6.047999 43 H 7.343780 2.557699 4.511990 5.757626 5.425873 44 H 4.149370 2.310362 6.075709 3.361131 2.076648 45 H 3.448968 3.824403 6.738879 2.745908 2.037320 46 H 4.226789 4.648156 5.551423 2.575458 5.108363 47 H 3.521645 4.388548 6.639352 3.918490 5.933102 48 H 4.642077 3.486640 4.936616 3.313369 5.221193 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327219 6.298835 0.000000 9 N 8.963694 10.975222 7.620741 0.000000 10 C 1.321010 1.357890 5.593352 9.656799 0.000000 11 C 2.205726 1.317772 5.568043 11.124493 2.082089 12 C 2.418201 3.591934 3.337725 9.959533 3.454961 13 C 3.272064 4.321692 2.944327 9.953135 4.222917 14 C 4.572531 5.829146 2.471446 10.029040 5.663999 15 C 5.680100 6.807351 3.164345 10.338748 6.673871 16 C 4.636072 6.352404 1.302428 8.882453 5.892744 17 C 5.885207 7.936138 2.304429 7.762333 7.204387 18 C 5.085601 7.222073 1.375641 6.859404 6.376170 19 C 8.027128 10.108527 6.475116 1.162596 8.811758 20 C 5.437530 7.669152 2.454151 5.392641 6.629586 21 C 6.312730 8.577607 3.722808 4.832257 7.467539 22 C 7.026340 9.268260 4.866386 3.509044 8.056853 23 C 6.972283 9.136479 5.077332 2.592677 7.887561 24 C 6.183413 8.281945 4.238320 3.513033 7.090134 25 C 5.366464 7.509119 2.857690 4.836244 6.420990 26 C 4.015723 4.260340 4.406326 11.285912 4.595011 27 C 4.356752 4.244787 5.177578 11.452856 4.643134 28 C 5.440693 4.805636 6.533451 12.766852 5.489285 29 C 6.146032 5.339037 7.199671 13.853759 6.209353 30 C 5.909816 5.347194 6.670630 13.725014 6.172831 31 C 4.915207 4.833887 5.335662 12.505410 5.420306 32 H 2.098683 2.148337 6.198014 9.300584 1.081124 33 H 3.233184 2.146561 6.075511 12.087638 3.142762 34 H 3.102471 4.807115 1.935264 8.104491 4.176705 35 H 5.074391 6.119453 3.319115 10.931165 6.122868 36 H 6.745055 8.829953 3.347060 7.718421 8.053774 37 H 6.668394 8.912197 4.061899 5.638758 7.862997 38 H 7.843537 10.074860 5.828180 3.484077 8.845478 39 H 6.470591 8.422308 4.882196 3.491912 7.238362 40 H 4.999067 7.007545 2.506873 5.654739 6.018944 41 H 4.117626 4.243242 4.925869 10.644001 4.387480 42 H 7.088614 6.052794 8.276889 14.854452 7.027099 43 H 6.714971 6.067373 7.428288 14.636139 6.969745 44 H 3.253505 3.987823 4.073489 10.907185 4.125947 45 H 2.493604 4.192362 2.731798 9.150068 3.735678 46 H 5.545354 6.777848 2.969438 9.596843 6.505760 47 H 6.583947 7.818533 3.478025 10.542415 7.646880 48 H 6.031290 6.808085 4.165739 11.286581 6.877364 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304546 1.554903 0.000000 14 C 4.747966 2.550048 1.563628 0.000000 15 C 5.799771 3.915482 2.550966 1.532845 0.000000 16 C 5.398740 2.952704 2.506767 1.501487 2.481854 17 C 7.141530 4.730332 4.785747 3.914219 4.695566 18 C 6.566861 4.325498 4.233935 3.664346 4.352284 19 C 10.168653 8.882043 8.869483 8.898384 9.239620 20 C 7.240601 5.290664 5.234955 4.919595 5.472013 21 C 8.214278 6.311571 6.468797 6.131871 6.771880 22 C 9.070988 7.388726 7.531656 7.326842 7.879838 23 C 9.062437 7.593249 7.570616 7.521992 7.913326 24 C 8.185213 6.767242 6.547900 6.575120 6.839127 25 C 7.231410 5.576410 5.297706 5.214800 5.531464 26 C 3.193825 2.500446 1.520114 2.535442 3.005766 27 C 3.505174 3.548974 2.527358 3.634996 3.696424 28 C 4.156149 4.682065 3.803577 4.789713 4.712317 29 C 4.521044 5.038469 4.344061 5.138039 5.153463 30 C 4.277934 4.361743 3.843316 4.427361 4.680998 31 C 3.628721 3.091628 2.556940 3.118297 3.634115 32 H 3.125424 4.440465 5.149217 6.560778 7.512457 33 H 1.080964 2.858887 3.495497 4.821513 5.815223 34 H 4.214598 2.624552 1.921550 2.517763 3.106450 35 H 4.912246 2.756891 2.171568 1.093882 2.160377 36 H 8.065522 5.685886 5.845197 4.953063 5.700591 37 H 8.463602 6.450619 6.754005 6.297715 7.059296 38 H 9.904990 8.243318 8.491562 8.262062 8.867486 39 H 8.432821 7.239656 6.898591 7.053109 7.174189 40 H 6.693277 5.108807 4.589802 4.584203 4.740807 41 H 3.752558 3.784635 2.716768 3.877945 3.845924 42 H 5.346357 6.082783 5.428268 6.193000 6.127273 43 H 4.971160 5.045131 4.692805 5.099406 5.394200 44 H 2.759288 1.091475 2.191790 2.837834 4.246077 45 H 3.315807 1.091662 2.183782 2.738460 4.175342 46 H 5.931513 4.199306 2.760645 2.162447 1.092021 47 H 6.775710 4.719225 3.508389 2.175931 1.093366 48 H 5.771058 4.235967 2.811613 2.171066 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729219 6.613679 5.696829 0.000000 20 C 3.589506 2.535918 1.466912 4.230058 0.000000 21 C 4.716831 3.035192 2.501107 3.718734 1.401990 22 C 5.971346 4.412310 3.772097 2.452294 2.423571 23 C 6.315938 5.208446 4.266766 1.430084 2.799978 24 C 5.529577 4.940501 3.758798 2.454026 2.423171 25 C 4.145799 3.758310 2.480798 3.721034 1.401735 26 C 3.851055 6.218748 5.724698 10.231785 6.719572 27 C 4.874164 7.224925 6.535450 10.465454 7.335724 28 C 6.135562 8.525101 7.894915 11.801581 8.721275 29 C 6.577773 8.975200 8.533344 12.848423 9.512122 30 C 5.862259 8.192123 7.935018 12.667444 9.052118 31 C 4.509407 6.819294 6.573052 11.425873 7.716614 32 H 6.666062 7.782293 6.865060 8.551607 6.898525 33 H 5.689727 7.584975 7.137717 11.103827 7.960111 34 H 2.467143 4.186704 3.162301 7.043172 3.747543 35 H 2.120446 4.265972 4.329855 9.786956 5.693155 36 H 3.493605 1.080797 2.212836 6.609898 2.938613 37 H 4.823088 2.750192 2.726419 4.587038 2.160780 38 H 6.864262 5.083170 4.650566 2.668672 3.409652 39 H 6.173616 5.880654 4.631052 2.672177 3.408917 40 H 3.759025 4.020620 2.676382 4.598847 2.149726 41 H 4.895966 7.126898 6.261159 9.699955 6.873263 42 H 7.646585 10.047211 9.614127 13.865860 10.585803 43 H 6.503983 8.748030 8.633386 13.560379 9.826071 44 H 3.391513 5.112198 4.976334 9.815117 6.079717 45 H 2.538710 3.853068 3.471786 8.057198 4.408197 46 H 2.756622 4.808649 4.181793 8.534776 5.064901 47 H 2.706474 4.536338 4.425369 9.435191 5.600322 48 H 3.435118 5.728753 5.403556 10.204420 6.512051 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415496 2.790308 2.412758 1.386606 0.000000 26 C 7.977705 9.013785 8.974045 7.876756 6.673453 27 C 8.649373 9.548726 9.309007 8.101435 7.028040 28 C 10.035778 10.934081 10.670862 9.443726 8.396205 29 C 10.790278 11.789639 11.654299 10.481888 9.351364 30 C 10.267160 11.368827 11.396662 10.316669 9.094574 31 C 8.909057 10.036498 10.125083 9.094898 7.838850 32 H 7.637699 8.050819 7.775015 7.038689 6.570999 33 H 8.969232 9.909185 9.949500 9.046854 8.012973 34 H 5.062113 5.946283 5.793410 4.686109 3.506402 35 H 6.795001 8.062311 8.387283 7.527036 6.153235 36 H 2.940862 4.260740 5.276826 5.282666 4.283708 37 H 1.085930 2.137006 3.392374 3.874572 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875543 39 H 3.874261 3.407507 2.155068 1.085329 2.151503 40 H 3.395988 3.875035 3.398654 2.147606 1.084772 41 H 8.203437 8.986664 8.615004 7.356531 6.386462 42 H 11.869481 12.856715 12.692717 11.501065 10.393558 43 H 10.994614 12.149121 12.260731 11.226695 9.971271 44 H 7.023050 8.176423 8.499323 7.738201 6.511457 45 H 5.323825 6.427811 6.746799 6.049268 4.864044 46 H 6.429684 7.408090 7.271650 6.102149 4.874962 47 H 6.816333 7.963433 8.094739 7.108257 5.797552 48 H 7.826312 8.919434 8.902162 7.776555 6.499508 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789181 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729628 2.396938 1.386204 32 H 5.571644 5.486864 6.305758 7.115865 7.182072 33 H 2.989788 3.377484 3.751589 3.807702 3.456772 34 H 3.193772 3.607915 4.995373 5.875811 5.633247 35 H 2.757393 4.045372 5.007743 5.056968 4.096242 36 H 7.272888 8.300244 9.595766 10.015717 9.188057 37 H 8.272547 9.085409 10.457516 11.096755 10.448929 38 H 9.987983 10.565807 11.951512 12.777758 12.312743 39 H 8.109324 8.149014 9.437369 10.569035 10.545785 40 H 5.865180 6.108330 7.455423 8.458096 8.290060 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873660 3.386640 2.167076 1.085048 44 H 2.710954 3.937440 4.861402 4.910329 3.989811 45 H 3.451602 4.469052 5.685059 6.099202 5.399149 46 H 3.329137 3.690653 4.798927 5.504819 5.269266 47 H 4.014911 4.757436 5.694927 6.019795 5.451126 48 H 2.667914 3.212636 3.980683 4.301573 3.905636 31 32 33 34 35 31 C 0.000000 32 H 6.463090 0.000000 33 H 3.022952 4.157388 0.000000 34 H 4.431251 4.799400 4.800194 0.000000 35 H 2.815183 7.094639 4.787426 3.516002 0.000000 36 H 7.817462 8.578285 8.519827 5.223901 5.213510 37 H 9.068513 8.101910 9.159087 5.588454 6.807683 38 H 10.966549 8.793220 10.751207 6.967026 8.936014 39 H 9.401039 7.096918 9.311837 4.981754 8.066625 40 H 7.091249 6.244596 7.425857 2.739252 5.604196 41 H 3.370405 5.085474 3.914866 3.164288 4.529172 42 H 3.392303 7.889052 4.569851 6.930127 6.067622 43 H 2.136292 7.998630 4.033086 6.554386 4.565192 44 H 2.767033 5.160449 2.733214 3.624063 2.602012 45 H 4.082637 4.580880 3.813132 2.537042 3.036876 46 H 4.264441 7.234018 6.100615 2.668619 3.062566 47 H 4.444755 8.478973 6.765389 3.927110 2.525930 48 H 3.092350 7.761301 5.618387 3.761594 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330184 0.000000 38 H 4.730964 2.467680 0.000000 39 H 6.296671 4.959806 4.299663 0.000000 40 H 4.747249 4.296780 4.960290 2.483229 0.000000 41 H 8.202116 8.751253 10.024732 7.302081 5.425089 42 H 11.084142 12.181329 13.848942 11.546817 9.481089 43 H 9.694734 11.092218 13.061749 11.508405 9.207704 44 H 6.001726 7.021742 8.977936 8.264263 6.083399 45 H 4.754528 5.406462 7.239316 6.639604 4.575355 46 H 5.824411 6.875233 8.441086 6.321922 3.976798 47 H 5.435363 7.019168 8.906676 7.513501 5.111816 48 H 6.733238 8.117058 9.917701 8.033134 5.644059 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423505 5.905127 4.471771 0.000000 45 H 4.544727 7.154013 6.047083 1.775763 0.000000 46 H 3.529007 6.471552 6.104552 4.763963 4.385148 47 H 4.924850 6.946387 6.032751 4.946422 4.832053 48 H 3.566308 5.209231 4.607226 4.432565 4.734084 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774840 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343111 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2682479188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2138859395 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000002 -0.000004 0.000005 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(RAPF) = -1794.24254086 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 -0.000001191 -0.000000939 2 9 0.000000089 -0.000000644 -0.000000472 3 9 0.000001111 0.000001129 0.000000622 4 8 0.000000363 0.000000340 0.000000092 5 7 -0.000000688 0.000000083 0.000000582 6 7 -0.000001047 0.000000604 0.000000535 7 7 -0.000000925 0.000000804 0.000001049 8 7 0.000000204 -0.000000418 -0.000000277 9 7 -0.000000337 0.000000619 0.000000551 10 6 -0.000001022 0.000000935 0.000000897 11 6 -0.000000918 0.000000544 0.000000578 12 6 -0.000000345 0.000000011 -0.000000016 13 6 0.000000124 -0.000000142 -0.000000063 14 6 0.000000378 -0.000000394 -0.000000454 15 6 0.000001010 -0.000000458 -0.000000545 16 6 -0.000000039 -0.000000565 -0.000000530 17 6 -0.000000299 -0.000000983 -0.000000831 18 6 -0.000000047 -0.000000651 -0.000000405 19 6 -0.000000481 0.000000493 0.000000276 20 6 -0.000000142 -0.000000345 -0.000000212 21 6 -0.000000494 -0.000000524 -0.000000282 22 6 -0.000000452 -0.000000313 -0.000000150 23 6 -0.000000196 0.000000136 0.000000226 24 6 0.000000061 0.000000332 0.000000383 25 6 0.000000143 0.000000085 0.000000089 26 6 0.000000295 0.000000179 -0.000000008 27 6 0.000000695 0.000000541 0.000000282 28 6 0.000000832 0.000000695 0.000000399 29 6 0.000000699 0.000000434 0.000000158 30 6 0.000000385 -0.000000005 -0.000000035 31 6 0.000000114 -0.000000040 -0.000000145 32 1 -0.000001199 0.000001136 0.000001215 33 1 -0.000000748 0.000000403 0.000000433 34 1 0.000000166 0.000000149 0.000000193 35 1 0.000000199 -0.000000777 -0.000000646 36 1 -0.000000472 -0.000001285 -0.000000898 37 1 -0.000000778 -0.000000829 -0.000000469 38 1 -0.000000858 -0.000000395 -0.000000156 39 1 0.000000296 0.000000685 0.000000457 40 1 0.000000416 0.000000226 0.000000090 41 1 0.000000705 0.000000779 0.000000445 42 1 0.000000865 0.000000579 0.000000217 43 1 0.000000341 -0.000000232 -0.000000259 44 1 -0.000000730 -0.000000363 -0.000000162 45 1 -0.000000694 -0.000000296 -0.000000036 46 1 0.000001138 -0.000000119 -0.000000394 47 1 0.000001181 -0.000000670 -0.000000862 48 1 0.000001176 -0.000000280 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001285 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000043 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 DE= 2.68D-11 DEPred=-1.88D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 ITU= 0 -1 -1 0 0 Eigenvalues --- 0.00213 0.00275 0.00366 0.00463 0.00762 Eigenvalues --- 0.00952 0.01021 0.01232 0.01508 0.01559 Eigenvalues --- 0.01791 0.01894 0.02032 0.02067 0.02084 Eigenvalues --- 0.02131 0.02136 0.02160 0.02174 0.02190 Eigenvalues --- 0.02199 0.02209 0.02215 0.02224 0.02231 Eigenvalues --- 0.02247 0.02252 0.02266 0.02286 0.02421 Eigenvalues --- 0.02458 0.02488 0.03324 0.04325 0.04703 Eigenvalues --- 0.04828 0.05029 0.05278 0.05453 0.05579 Eigenvalues --- 0.05648 0.05951 0.06371 0.07334 0.07381 Eigenvalues --- 0.07969 0.08169 0.08511 0.09684 0.12481 Eigenvalues --- 0.14497 0.15671 0.15964 0.15967 0.15995 Eigenvalues --- 0.15999 0.16002 0.16002 0.16009 0.16018 Eigenvalues --- 0.16030 0.16067 0.16096 0.16827 0.17695 Eigenvalues --- 0.18707 0.20293 0.21008 0.21715 0.22083 Eigenvalues --- 0.22515 0.23025 0.23041 0.23500 0.23552 Eigenvalues --- 0.24014 0.24206 0.24590 0.24738 0.24954 Eigenvalues --- 0.25012 0.25126 0.25376 0.25888 0.25965 Eigenvalues --- 0.27330 0.29124 0.29185 0.30356 0.31027 Eigenvalues --- 0.32935 0.33614 0.34297 0.34432 0.34565 Eigenvalues --- 0.34627 0.34739 0.35048 0.35346 0.35415 Eigenvalues --- 0.35452 0.35498 0.35511 0.35568 0.35707 Eigenvalues --- 0.35869 0.35960 0.36012 0.36414 0.38029 Eigenvalues --- 0.39969 0.41272 0.41622 0.42350 0.43358 Eigenvalues --- 0.44106 0.45128 0.45383 0.46479 0.46635 Eigenvalues --- 0.46651 0.47072 0.47587 0.47857 0.48032 Eigenvalues --- 0.48234 0.49526 0.50382 0.52085 0.52936 Eigenvalues --- 0.53726 0.55114 0.57113 0.57545 0.60859 Eigenvalues --- 0.61986 0.63706 1.26216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.84569138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13212309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000554 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 3.28634 -0.00000 0.00000 -0.00000 -0.00000 3.28634 R2 3.24382 -0.00000 0.00000 -0.00000 -0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 0.00000 0.00000 0.00000 0.00000 2.46123 R14 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 -0.00000 0.00000 -0.00000 -0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93834 0.00000 0.00000 0.00000 0.00000 2.93834 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 R21 2.95483 0.00000 0.00000 -0.00000 -0.00000 2.95483 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89666 0.00000 0.00000 0.00000 0.00000 2.89666 R24 2.83740 -0.00000 0.00000 0.00000 0.00000 2.83740 R25 2.06714 -0.00000 0.00000 -0.00000 -0.00000 2.06714 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 -0.00000 -0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 -0.00000 -0.00000 2.64961 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00000 0.00000 1.56259 A2 1.86043 -0.00000 0.00000 0.00000 0.00000 1.86043 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10059 A5 2.26117 -0.00000 0.00000 0.00000 0.00000 2.26117 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96358 -0.00000 0.00000 -0.00000 -0.00000 1.96358 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14362 0.00000 0.00000 0.00000 0.00000 2.14362 A14 2.21139 0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94111 0.00000 0.00000 0.00000 0.00000 1.94111 A16 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A17 1.85838 -0.00000 0.00000 -0.00000 -0.00000 1.85838 A18 1.93054 -0.00000 0.00000 -0.00000 -0.00000 1.93054 A19 1.91934 -0.00000 0.00000 -0.00000 -0.00000 1.91934 A20 1.89995 0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A22 1.92890 0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89899 -0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93620 0.00000 0.00000 0.00000 0.00000 1.93620 A28 1.91500 -0.00000 0.00000 -0.00000 -0.00000 1.91500 A29 1.89022 -0.00000 0.00000 0.00000 0.00000 1.89022 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91165 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89462 -0.00000 0.00000 -0.00000 -0.00000 1.89462 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93361 0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92708 -0.00000 0.00000 -0.00000 -0.00000 1.92708 A36 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98109 0.00000 0.00000 0.00000 0.00000 1.98109 A40 2.14706 -0.00000 0.00000 0.00000 0.00000 2.14706 A41 2.15504 -0.00000 0.00000 -0.00000 -0.00000 2.15504 A42 1.92694 0.00000 0.00000 -0.00000 -0.00000 1.92694 A43 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 0.00000 0.00000 2.24383 A45 1.99046 -0.00000 0.00000 0.00000 0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 A47 2.20945 0.00000 0.00000 -0.00000 -0.00000 2.20945 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 0.00000 0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 -0.00000 0.00000 -0.00000 -0.00000 2.10784 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A55 2.10481 -0.00000 0.00000 -0.00000 -0.00000 2.10481 A56 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A57 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A58 2.09723 -0.00000 0.00000 0.00000 0.00000 2.09723 A59 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A60 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A61 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A62 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A63 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A64 2.07896 0.00000 0.00000 0.00000 0.00000 2.07896 A65 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 A85 3.14472 -0.00000 0.00000 -0.00000 -0.00000 3.14472 D1 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D3 0.00839 -0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10462 -0.00000 0.00000 0.00000 0.00000 -3.10462 D5 1.18934 0.00000 0.00000 0.00000 0.00000 1.18935 D6 -0.92874 0.00000 0.00000 0.00000 0.00000 -0.92874 D7 -3.03227 -0.00000 0.00000 0.00000 0.00000 -3.03226 D8 0.01233 -0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04805 0.00000 0.00000 0.00000 0.00000 3.04805 D10 -0.01516 0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03820 0.00000 0.00000 -0.00000 -0.00000 -3.03820 D13 0.10634 -0.00000 0.00000 -0.00000 -0.00000 0.10634 D14 -1.58718 -0.00000 0.00000 -0.00000 -0.00000 -1.58718 D15 2.55591 -0.00000 0.00000 -0.00000 -0.00000 2.55590 D16 0.50363 -0.00000 0.00000 -0.00000 -0.00000 0.50363 D17 1.42505 -0.00000 0.00000 -0.00000 -0.00000 1.42505 D18 -0.71504 0.00000 0.00000 -0.00000 -0.00000 -0.71505 D19 -2.76732 0.00000 0.00000 -0.00000 -0.00000 -2.76732 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13422 D26 -0.00714 -0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 0.88142 -0.00000 0.00000 0.00000 0.00000 0.88142 D31 3.00788 -0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16133 -0.00000 0.00000 0.00000 0.00000 -1.16133 D33 3.01124 0.00000 0.00000 0.00000 0.00000 3.01124 D34 -1.14549 0.00000 0.00000 0.00000 0.00000 -1.14549 D35 0.96849 0.00000 0.00000 0.00000 0.00000 0.96849 D36 -1.17280 -0.00000 0.00000 0.00000 0.00000 -1.17280 D37 0.95366 -0.00000 0.00000 0.00000 0.00000 0.95366 D38 3.06764 -0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02049 -0.00000 0.00000 0.00000 0.00000 -1.02049 D40 1.09892 0.00000 0.00000 0.00000 0.00000 1.09892 D41 -3.11896 -0.00000 0.00000 0.00000 0.00000 -3.11896 D42 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D43 -1.02310 -0.00000 0.00000 0.00000 0.00000 -1.02310 D44 1.04220 -0.00000 0.00000 0.00000 0.00000 1.04220 D45 1.04572 0.00000 0.00000 0.00000 0.00000 1.04572 D46 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11805 D47 -1.05275 0.00000 0.00000 0.00000 0.00000 -1.05275 D48 -0.04914 -0.00000 0.00000 -0.00000 -0.00000 -0.04914 D49 3.13919 -0.00000 0.00000 0.00000 0.00000 3.13919 D50 2.02704 0.00000 0.00000 -0.00000 -0.00000 2.02704 D51 -1.06781 0.00000 0.00000 -0.00000 -0.00000 -1.06781 D52 -2.15172 -0.00000 0.00000 -0.00000 -0.00000 -2.15172 D53 1.03661 -0.00000 0.00000 -0.00000 -0.00000 1.03661 D54 0.99812 -0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 0.00000 0.00000 0.00000 0.00000 3.09737 D56 -1.08687 -0.00000 0.00000 0.00000 0.00000 -1.08686 D57 -1.12099 0.00000 0.00000 0.00000 0.00000 -1.12099 D58 0.97825 0.00000 0.00000 0.00000 0.00000 0.97825 D59 3.07721 0.00000 0.00000 0.00000 0.00000 3.07721 D60 3.08380 -0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10014 D62 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33898 -0.00000 0.00000 -0.00001 -0.00001 2.33898 D64 -0.80074 -0.00000 0.00000 -0.00000 -0.00000 -0.80074 D65 -1.81241 -0.00000 0.00000 -0.00001 -0.00001 -1.81242 D66 1.33105 -0.00000 0.00000 -0.00000 -0.00000 1.33105 D67 0.27642 -0.00000 0.00000 -0.00001 -0.00001 0.27641 D68 -2.86331 -0.00000 0.00000 -0.00000 -0.00000 -2.86331 D69 -0.01428 0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D71 3.09599 0.00000 0.00000 -0.00000 -0.00000 3.09599 D72 -0.03161 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84875 -0.00000 0.00000 -0.00000 -0.00000 2.84875 D74 -0.29231 -0.00000 0.00000 -0.00000 -0.00000 -0.29232 D75 -0.30750 -0.00000 0.00000 -0.00000 -0.00000 -0.30750 D76 2.83463 -0.00000 0.00000 -0.00000 -0.00000 2.83462 D77 3.12860 -0.00000 0.00000 0.00000 0.00000 3.12860 D78 -0.03688 -0.00000 0.00000 -0.00000 -0.00000 -0.03688 D79 -0.01352 0.00000 0.00000 -0.00000 -0.00000 -0.01352 D80 3.10419 -0.00000 0.00000 -0.00000 -0.00000 3.10419 D81 -3.13199 0.00000 0.00000 0.00000 0.00000 -3.13199 D82 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D83 0.01012 0.00000 0.00000 0.00000 0.00000 0.01012 D84 -3.13793 -0.00000 0.00000 0.00000 0.00000 -3.13793 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 0.00000 0.00000 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01945 D89 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D90 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D91 0.01073 0.00000 0.00000 0.00000 0.00000 0.01073 D92 -3.12742 0.00000 0.00000 0.00000 0.00000 -3.12742 D93 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D94 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00640 0.00000 0.00000 0.00000 0.00000 -0.00640 D96 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D98 -3.13533 0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13919 -0.00000 0.00000 -0.00000 -0.00000 3.13919 D100 0.00413 0.00000 0.00000 -0.00000 -0.00000 0.00413 D101 -3.09796 0.00000 0.00000 0.00000 0.00000 -3.09796 D102 0.02884 0.00000 0.00000 0.00000 0.00000 0.02884 D103 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12605 -0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03498 -0.00000 0.00000 -0.00000 -0.00000 -0.03498 D106 3.09507 -0.00000 0.00000 -0.00000 -0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00184 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.191610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999262 7.959787 6.675919 2 9 0 -2.063162 10.765497 2.813089 3 9 0 2.427576 9.542482 0.018866 4 8 0 1.046634 8.398354 4.455738 5 7 0 1.090164 11.115152 5.117324 6 7 0 2.053106 10.812559 6.011834 7 7 0 2.797384 12.354322 4.528538 8 7 0 -0.522954 7.365883 6.469203 9 7 0 3.813662 4.338123 11.955743 10 6 0 3.050544 11.583757 5.617577 11 6 0 1.555113 12.024713 4.237599 12 6 0 -0.155381 10.396170 5.119141 13 6 0 -0.093935 9.161701 4.175724 14 6 0 -1.386754 8.299677 4.350259 15 6 0 -1.356019 7.073832 3.430490 16 6 0 -1.512253 7.858310 5.779913 17 6 0 -2.204161 7.293578 8.043594 18 6 0 -0.885883 7.047019 7.757224 19 6 0 3.019708 4.803051 11.245035 20 6 0 0.115686 6.481178 8.667451 21 6 0 -0.088004 6.462445 10.054438 22 6 0 0.859032 5.911214 10.902685 23 6 0 2.039934 5.372314 10.372611 24 6 0 2.258739 5.396828 8.988799 25 6 0 1.303114 5.947108 8.148176 26 6 0 0.035518 9.647352 2.741105 27 6 0 1.179923 9.351908 2.001179 28 6 0 1.317048 9.840895 0.709455 29 6 0 0.344216 10.630266 0.110972 30 6 0 -0.802622 10.932672 0.839184 31 6 0 -0.936524 10.440544 2.128154 32 1 0 3.996122 11.595070 6.141584 33 1 0 0.959162 12.408311 3.421401 34 1 0 0.910476 8.007845 5.338535 35 1 0 -2.250969 8.922252 4.101039 36 1 0 -2.742753 7.097059 8.959793 37 1 0 -0.985739 6.902805 10.477994 38 1 0 0.700225 5.901734 11.976270 39 1 0 3.176144 4.982094 8.583456 40 1 0 1.464549 5.963556 7.075610 41 1 0 1.962444 8.751435 2.448352 42 1 0 0.488666 10.997045 -0.899528 43 1 0 -1.595502 11.544999 0.422379 44 1 0 -0.964995 11.065810 4.823464 45 1 0 -0.323923 10.071381 6.147650 46 1 0 -0.463073 6.479667 3.635728 47 1 0 -2.239758 6.449279 3.586656 48 1 0 -1.330621 7.383976 2.382553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865157 0.000000 3 F 8.733375 5.428643 0.000000 4 O 4.635819 4.239398 4.785589 0.000000 5 N 5.395271 3.921125 5.500566 2.796531 0.000000 6 N 5.840011 5.213237 6.137507 3.043486 1.348691 7 N 7.584476 5.393703 5.327320 4.326674 2.190162 8 N 2.554908 5.224633 7.419572 2.753841 4.299622 9 N 9.349275 12.626810 13.095634 8.966158 10.005476 10 C 7.131157 5.889370 5.991699 3.938568 2.076760 11 C 6.573535 4.087391 4.971958 3.668327 1.348108 12 C 4.055512 3.015610 5.780420 2.424091 1.438166 13 C 4.017026 2.882150 4.876728 1.400716 2.470763 14 C 2.850333 2.983402 5.903782 2.437671 3.827586 15 C 3.744058 3.809150 5.661184 2.928862 5.016123 16 C 1.739057 4.190141 7.179718 2.931380 4.221211 17 C 1.716554 6.279514 9.534506 4.965975 5.832672 18 C 2.543371 6.297423 8.780007 4.057158 5.236749 19 C 8.189615 11.510171 12.199987 7.931820 9.006364 20 C 3.981882 7.574716 9.461206 4.720249 5.918338 21 C 4.704450 8.651858 10.794790 6.031633 6.885555 22 C 6.078539 9.876480 11.580326 6.912610 7.784908 23 C 6.764174 10.152250 11.168733 6.719593 7.842212 24 C 6.290052 9.254234 9.883049 5.570188 7.003794 25 C 4.972812 7.938000 8.959733 4.439424 5.995006 26 C 5.247907 2.379052 3.625399 2.349962 2.985487 27 C 6.423144 3.629743 2.350004 2.636644 3.581542 28 C 7.600513 4.087295 1.341356 4.023517 4.593965 29 C 7.836378 3.621490 2.352051 4.934756 5.084792 30 C 6.908744 2.348022 3.611056 4.787691 4.681711 31 C 5.575949 1.357956 4.070967 3.677106 3.673921 32 H 7.901657 6.962900 6.645384 4.664821 3.118336 33 H 6.786042 3.493325 4.684705 4.142133 2.136721 34 H 4.132427 4.777556 5.740695 0.974867 3.120349 35 H 2.848910 2.256466 6.240000 3.357747 4.123689 36 H 2.454828 7.190359 10.613791 6.028211 6.752844 37 H 4.430267 8.650549 11.314237 6.529530 7.126712 38 H 6.783473 10.735752 12.618173 7.931677 8.624205 39 H 7.116249 9.705422 9.731891 5.765735 7.347094 40 H 4.906149 7.326150 7.970807 3.600920 5.523947 41 H 6.566396 4.516080 2.597018 2.234497 3.670346 42 H 8.875696 4.510983 2.592021 5.978579 6.047996 43 H 7.343777 2.557699 4.511990 5.757626 5.425872 44 H 4.149363 2.310361 6.075708 3.361131 2.076648 45 H 3.448962 3.824402 6.738877 2.745908 2.037320 46 H 4.226792 4.648157 5.551430 2.575459 5.108365 47 H 3.521651 4.388546 6.639355 3.918491 5.933102 48 H 4.642081 3.486640 4.936618 3.313367 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327221 6.298837 0.000000 9 N 8.963701 10.975228 7.620741 0.000000 10 C 1.321010 1.357890 5.593355 9.656807 0.000000 11 C 2.205726 1.317772 5.568045 11.124499 2.082089 12 C 2.418201 3.591934 3.337726 9.959537 3.454961 13 C 3.272066 4.321692 2.944328 9.953137 4.222918 14 C 4.572532 5.829146 2.471446 10.029039 5.664000 15 C 5.680101 6.807352 3.164343 10.338746 6.673872 16 C 4.636071 6.352403 1.302428 8.882453 5.892743 17 C 5.885201 7.936132 2.304429 7.762333 7.204382 18 C 5.085600 7.222072 1.375641 6.859403 6.376169 19 C 8.027135 10.108533 6.475116 1.162596 8.811765 20 C 5.437532 7.669153 2.454151 5.392641 6.629587 21 C 6.312725 8.577602 3.722807 4.832257 7.467534 22 C 7.026337 9.268257 4.866386 3.509044 8.056850 23 C 6.972288 9.136484 5.077332 2.592677 7.887566 24 C 6.183426 8.281956 4.238320 3.513033 7.090147 25 C 5.366476 7.509129 2.857691 4.836244 6.421002 26 C 4.015724 4.260340 4.406326 11.285914 4.595012 27 C 4.356754 4.244786 5.177579 11.452859 4.643135 28 C 5.440693 4.805633 6.533452 12.766855 5.489284 29 C 6.146032 5.339035 7.199672 13.853762 6.209352 30 C 5.909816 5.347192 6.670631 13.725016 6.172831 31 C 4.915207 4.833886 5.335662 12.505412 5.420306 32 H 2.098683 2.148337 6.198016 9.300593 1.081124 33 H 3.233184 2.146561 6.075512 12.087643 3.142762 34 H 3.102475 4.807117 1.935264 8.104492 4.176709 35 H 5.074392 6.119454 3.319115 10.931165 6.122870 36 H 6.745047 8.829946 3.347060 7.718421 8.053767 37 H 6.668383 8.912186 4.061898 5.638758 7.862985 38 H 7.843531 10.074853 5.828180 3.484077 8.845471 39 H 6.470609 8.422325 4.882197 3.491912 7.238382 40 H 4.999085 7.007561 2.506874 5.654738 6.018962 41 H 4.117628 4.243241 4.925871 10.644005 4.387482 42 H 7.088613 6.052791 8.276890 14.854455 7.027098 43 H 6.714970 6.067371 7.428288 14.636141 6.969744 44 H 3.253505 3.987823 4.073490 10.907188 4.125947 45 H 2.493603 4.192361 2.731800 9.150071 3.735677 46 H 5.545357 6.777850 2.969435 9.596839 6.505764 47 H 6.583949 7.818534 3.478025 10.542414 7.646882 48 H 6.031291 6.808084 4.165737 11.286578 6.877364 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304546 1.554903 0.000000 14 C 4.747965 2.550048 1.563628 0.000000 15 C 5.799771 3.915482 2.550966 1.532845 0.000000 16 C 5.398739 2.952703 2.506766 1.501487 2.481855 17 C 7.141525 4.730328 4.785745 3.914219 4.695568 18 C 6.566861 4.325497 4.233935 3.664346 4.352283 19 C 10.168658 8.882046 8.869485 8.898384 9.239618 20 C 7.240602 5.290665 5.234955 4.919594 5.472012 21 C 8.214274 6.311568 6.468795 6.131871 6.771879 22 C 9.070986 7.388724 7.531655 7.326841 7.879837 23 C 9.062441 7.593252 7.570618 7.521992 7.913324 24 C 8.185222 6.767249 6.547904 6.575121 6.839125 25 C 7.231418 5.576416 5.297710 5.214801 5.531461 26 C 3.193823 2.500446 1.520114 2.535442 3.005767 27 C 3.505172 3.548973 2.527358 3.634997 3.696426 28 C 4.156145 4.682063 3.803577 4.789714 4.712320 29 C 4.521040 5.038468 4.344061 5.138040 5.153467 30 C 4.277931 4.361742 3.843316 4.427361 4.681000 31 C 3.628720 3.091627 2.556939 3.118297 3.634117 32 H 3.125424 4.440465 5.149218 6.560779 7.512459 33 H 1.080964 2.858888 3.495496 4.821512 5.815223 34 H 4.214599 2.624553 1.921550 2.517761 3.106448 35 H 4.912247 2.756892 2.171568 1.093882 2.160377 36 H 8.065516 5.685880 5.845195 4.953063 5.700593 37 H 8.463593 6.450612 6.754001 6.297714 7.059297 38 H 9.904985 8.243314 8.491560 8.262061 8.867486 39 H 8.432835 7.239666 6.898597 7.053110 7.174185 40 H 6.693291 5.108817 4.589809 4.584204 4.740804 41 H 3.752556 3.784634 2.716768 3.877946 3.845926 42 H 5.346353 6.082781 5.428268 6.193001 6.127276 43 H 4.971158 5.045130 4.692805 5.099406 5.394203 44 H 2.759289 1.091475 2.191790 2.837834 4.246077 45 H 3.315808 1.091662 2.183782 2.738460 4.175342 46 H 5.931515 4.199308 2.760646 2.162447 1.092021 47 H 6.775710 4.719225 3.508389 2.175931 1.093366 48 H 5.771057 4.235967 2.811612 2.171066 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729219 6.613678 5.696829 0.000000 20 C 3.589506 2.535918 1.466912 4.230058 0.000000 21 C 4.716831 3.035193 2.501107 3.718734 1.401990 22 C 5.971346 4.412310 3.772097 2.452294 2.423571 23 C 6.315939 5.208446 4.266766 1.430084 2.799978 24 C 5.529578 4.940501 3.758798 2.454026 2.423171 25 C 4.145800 3.758310 2.480798 3.721034 1.401735 26 C 3.851055 6.218747 5.724697 10.231787 6.719573 27 C 4.874164 7.224924 6.535451 10.465456 7.335726 28 C 6.135563 8.525101 7.894916 11.801584 8.721277 29 C 6.577774 8.975199 8.533344 12.848425 9.512123 30 C 5.862259 8.192121 7.935018 12.667446 9.052119 31 C 4.509406 6.819292 6.573051 11.425875 7.716614 32 H 6.666061 7.782286 6.865058 8.551615 6.898527 33 H 5.689726 7.584971 7.137717 11.103831 7.960112 34 H 2.467142 4.186703 3.162301 7.043174 3.747543 35 H 2.120446 4.265972 4.329855 9.786957 5.693155 36 H 3.493605 1.080797 2.212836 6.609898 2.938613 37 H 4.823087 2.750192 2.726419 4.587038 2.160781 38 H 6.864261 5.083170 4.650566 2.668672 3.409651 39 H 6.173617 5.880654 4.631052 2.672177 3.408917 40 H 3.759026 4.020620 2.676382 4.598847 2.149726 41 H 4.895967 7.126898 6.261160 9.699958 6.873265 42 H 7.646585 10.047210 9.614127 13.865862 10.585804 43 H 6.503982 8.748027 8.633385 13.560380 9.826071 44 H 3.391511 5.112192 4.976333 9.815120 6.079717 45 H 2.538709 3.853062 3.471785 8.057201 4.408197 46 H 2.756622 4.808650 4.181792 8.534773 5.064898 47 H 2.706475 4.536343 4.425371 9.435190 5.600322 48 H 3.435118 5.728755 5.403556 10.204417 6.512050 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977703 9.013784 8.974047 7.876761 6.673457 27 C 8.649372 9.548726 9.309009 8.101441 7.028045 28 C 10.035777 10.934081 10.670865 9.443732 8.396211 29 C 10.790277 11.789638 11.654301 10.481893 9.351369 30 C 10.267158 11.368826 11.396663 10.316673 9.094578 31 C 8.909055 10.036496 10.125084 9.094902 7.838853 32 H 7.637693 8.050816 7.775021 7.038703 6.571011 33 H 8.969229 9.909183 9.949504 9.046863 8.012981 34 H 5.062111 5.946283 5.793411 4.686113 3.506407 35 H 6.795001 8.062310 8.387283 7.527037 6.153236 36 H 2.940862 4.260741 5.276826 5.282665 4.283707 37 H 1.085930 2.137006 3.392374 3.874572 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875543 39 H 3.874261 3.407506 2.155068 1.085329 2.151503 40 H 3.395988 3.875035 3.398654 2.147606 1.084772 41 H 8.203437 8.986664 8.615007 7.356537 6.386468 42 H 11.869479 12.856714 12.692720 11.501070 10.393562 43 H 10.994612 12.149119 12.260732 11.226698 9.971274 44 H 7.023047 8.176421 8.499325 7.738207 6.511463 45 H 5.323821 6.427809 6.746802 6.049274 4.864050 46 H 6.429682 7.408088 7.271647 6.102145 4.874958 47 H 6.816335 7.963435 8.094739 7.108254 5.797550 48 H 7.826311 8.919432 8.902160 7.776552 6.499505 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729628 2.396938 1.386204 32 H 5.571646 5.486866 6.305759 7.115865 7.182072 33 H 2.989785 3.377479 3.751581 3.807696 3.456767 34 H 3.193772 3.607915 4.995374 5.875811 5.633248 35 H 2.757393 4.045372 5.007743 5.056968 4.096242 36 H 7.272886 8.300244 9.595765 10.015716 9.188054 37 H 8.272542 9.085405 10.457512 11.096751 10.448924 38 H 9.987981 10.565805 11.951510 12.777756 12.312740 39 H 8.109330 8.149021 9.437377 10.569042 10.545791 40 H 5.865187 6.108338 7.455431 8.458103 8.290066 41 H 2.145090 1.082991 2.151098 3.407639 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873661 3.386640 2.167076 1.085048 44 H 2.710954 3.937439 4.861400 4.910327 3.989809 45 H 3.451601 4.469051 5.685058 6.099200 5.399147 46 H 3.329141 3.690658 4.798934 5.504824 5.269271 47 H 4.014912 4.757438 5.694929 6.019797 5.451127 48 H 2.667914 3.212637 3.980685 4.301575 3.905639 31 32 33 34 35 31 C 0.000000 32 H 6.463091 0.000000 33 H 3.022949 4.157388 0.000000 34 H 4.431251 4.799404 4.800195 0.000000 35 H 2.815183 7.094640 4.787427 3.516002 0.000000 36 H 7.817459 8.578277 8.519822 5.223899 5.213509 37 H 9.068509 8.101897 9.159079 5.588451 6.807682 38 H 10.966546 8.793212 10.751203 6.967024 8.936013 39 H 9.401045 7.096940 9.311849 4.981760 8.066627 40 H 7.091255 6.244615 7.425869 2.739260 5.604198 41 H 3.370405 5.085476 3.914862 3.164289 4.529172 42 H 3.392302 7.889052 4.569844 6.930128 6.067622 43 H 2.136292 7.998630 4.033082 6.554386 4.565192 44 H 2.767032 5.160449 2.733216 3.624064 2.602012 45 H 4.082636 4.580879 3.813133 2.537043 3.036877 46 H 4.264444 7.234022 6.100616 2.668617 3.062566 47 H 4.444755 8.478975 6.765388 3.927109 2.525928 48 H 3.092351 7.761302 5.618385 3.761590 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.330186 0.000000 38 H 4.730964 2.467680 0.000000 39 H 6.296670 4.959806 4.299663 0.000000 40 H 4.747248 4.296780 4.960290 2.483229 0.000000 41 H 8.202116 8.751249 10.024730 7.302089 5.425098 42 H 11.084141 12.181325 13.848939 11.546825 9.481096 43 H 9.694731 11.092212 13.061746 11.508411 9.207710 44 H 6.001719 7.021734 8.977932 8.264272 6.083408 45 H 4.754522 5.406454 7.239312 6.639613 4.575365 46 H 5.824413 6.875233 8.441084 6.321917 3.976793 47 H 5.435368 7.019173 8.906678 7.513497 5.111812 48 H 6.733241 8.117058 9.917700 8.033130 5.644055 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528131 0.000000 44 H 4.423504 5.905125 4.471769 0.000000 45 H 4.544726 7.154011 6.047082 1.775763 0.000000 46 H 3.529012 6.471558 6.104556 4.763964 4.385148 47 H 4.924851 6.946389 6.032751 4.946421 4.832053 48 H 3.566307 5.209234 4.607229 4.432565 4.734083 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343112 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2682822804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2139202992 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000001 0.000003 -0.000003 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(RAPF) = -1794.24254086 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000122 -0.000001166 -0.000001007 2 9 0.000000106 -0.000000602 -0.000000535 3 9 0.000001175 0.000001103 0.000000576 4 8 0.000000332 0.000000300 0.000000243 5 7 -0.000000694 0.000000247 0.000000510 6 7 -0.000000872 0.000000599 0.000000515 7 7 -0.000000866 0.000000982 0.000000945 8 7 0.000000031 -0.000000331 -0.000000349 9 7 -0.000000315 0.000000593 0.000000588 10 6 -0.000001147 0.000000742 0.000001049 11 6 -0.000000917 0.000000402 0.000000639 12 6 -0.000000544 -0.000000081 0.000000074 13 6 0.000000138 -0.000000010 -0.000000026 14 6 0.000000230 -0.000000559 -0.000000409 15 6 0.000000971 -0.000000365 -0.000000567 16 6 0.000000129 -0.000000618 -0.000000578 17 6 -0.000000272 -0.000001031 -0.000000789 18 6 0.000000021 -0.000000639 -0.000000362 19 6 -0.000000440 0.000000497 0.000000281 20 6 -0.000000139 -0.000000343 -0.000000228 21 6 -0.000000495 -0.000000528 -0.000000315 22 6 -0.000000488 -0.000000313 -0.000000097 23 6 -0.000000239 0.000000149 0.000000168 24 6 0.000000068 0.000000348 0.000000332 25 6 0.000000140 0.000000089 0.000000104 26 6 0.000000324 0.000000154 -0.000000076 27 6 0.000000653 0.000000529 0.000000315 28 6 0.000000821 0.000000671 0.000000427 29 6 0.000000635 0.000000498 0.000000149 30 6 0.000000393 -0.000000021 -0.000000019 31 6 0.000000040 -0.000000070 -0.000000108 32 1 -0.000001177 0.000001161 0.000001189 33 1 -0.000000768 0.000000401 0.000000432 34 1 0.000000212 0.000000210 0.000000063 35 1 0.000000292 -0.000000718 -0.000000647 36 1 -0.000000473 -0.000001308 -0.000000867 37 1 -0.000000797 -0.000000839 -0.000000477 38 1 -0.000000850 -0.000000413 -0.000000137 39 1 0.000000308 0.000000694 0.000000472 40 1 0.000000409 0.000000242 0.000000102 41 1 0.000000733 0.000000773 0.000000448 42 1 0.000000873 0.000000573 0.000000202 43 1 0.000000358 -0.000000234 -0.000000258 44 1 -0.000000638 -0.000000397 -0.000000143 45 1 -0.000000688 -0.000000272 -0.000000089 46 1 0.000001162 -0.000000114 -0.000000368 47 1 0.000001200 -0.000000681 -0.000000841 48 1 0.000001185 -0.000000302 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001308 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= 2.36D-11 DEPred=-2.19D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 ITU= 0 0 -1 -1 0 0 Eigenvalues --- 0.00245 0.00290 0.00329 0.00415 0.00773 Eigenvalues --- 0.00969 0.01035 0.01180 0.01478 0.01540 Eigenvalues --- 0.01796 0.01901 0.02052 0.02067 0.02110 Eigenvalues --- 0.02130 0.02139 0.02166 0.02176 0.02184 Eigenvalues --- 0.02200 0.02210 0.02215 0.02227 0.02233 Eigenvalues --- 0.02240 0.02245 0.02254 0.02330 0.02422 Eigenvalues --- 0.02463 0.02484 0.03240 0.04668 0.04755 Eigenvalues --- 0.04935 0.05110 0.05348 0.05446 0.05591 Eigenvalues --- 0.05645 0.05858 0.06341 0.07261 0.07314 Eigenvalues --- 0.07806 0.08286 0.08573 0.09625 0.12679 Eigenvalues --- 0.14816 0.15236 0.15821 0.15971 0.15980 Eigenvalues --- 0.15997 0.16000 0.16003 0.16010 0.16014 Eigenvalues --- 0.16044 0.16084 0.16128 0.16677 0.17485 Eigenvalues --- 0.18845 0.20103 0.21491 0.21540 0.22068 Eigenvalues --- 0.22482 0.22906 0.23063 0.23373 0.23580 Eigenvalues --- 0.24037 0.24192 0.24535 0.24795 0.24983 Eigenvalues --- 0.25018 0.25151 0.25687 0.25920 0.26415 Eigenvalues --- 0.27229 0.28922 0.29256 0.30638 0.31159 Eigenvalues --- 0.33168 0.33600 0.34313 0.34448 0.34563 Eigenvalues --- 0.34616 0.34763 0.34997 0.35347 0.35370 Eigenvalues --- 0.35418 0.35499 0.35507 0.35586 0.35765 Eigenvalues --- 0.35867 0.35923 0.36056 0.36375 0.38274 Eigenvalues --- 0.39460 0.41237 0.41523 0.42031 0.42566 Eigenvalues --- 0.43534 0.45107 0.45388 0.45964 0.46447 Eigenvalues --- 0.46646 0.47111 0.47575 0.47917 0.47998 Eigenvalues --- 0.48203 0.49090 0.50980 0.52264 0.52566 Eigenvalues --- 0.53007 0.54694 0.56825 0.57541 0.61546 Eigenvalues --- 0.63521 1.15222 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.28382129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45318100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000458 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 3.28634 -0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24382 0.00000 0.00000 0.00000 0.00000 3.24382 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00000 0.00000 0.00000 0.00000 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84223 -0.00000 0.00000 0.00000 0.00000 1.84223 R7 2.54866 -0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46123 -0.00000 0.00000 -0.00000 -0.00000 2.46123 R14 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R15 2.19699 0.00000 0.00000 0.00000 0.00000 2.19699 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93834 0.00000 0.00000 0.00000 0.00000 2.93834 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95483 0.00000 0.00000 -0.00000 -0.00000 2.95483 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89666 -0.00000 0.00000 -0.00000 -0.00000 2.89666 R24 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R25 2.06714 -0.00000 0.00000 0.00000 0.00000 2.06714 R26 2.06362 0.00000 0.00000 0.00000 0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00000 0.00000 2.59151 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 R31 2.77206 -0.00000 0.00000 -0.00000 -0.00000 2.77206 R32 2.70247 -0.00000 0.00000 0.00000 0.00000 2.70247 R33 2.64938 -0.00000 0.00000 -0.00000 -0.00000 2.64938 R34 2.64890 -0.00000 0.00000 -0.00000 -0.00000 2.64890 R35 2.61866 -0.00000 0.00000 -0.00000 -0.00000 2.61866 R36 2.05211 0.00000 0.00000 0.00000 0.00000 2.05211 R37 2.64961 -0.00000 0.00000 0.00000 0.00000 2.64961 R38 2.05093 -0.00000 0.00000 0.00000 0.00000 2.05093 R39 2.64792 -0.00000 0.00000 -0.00000 -0.00000 2.64792 R40 2.62030 -0.00000 0.00000 -0.00000 -0.00000 2.62030 R41 2.05098 -0.00000 0.00000 -0.00000 -0.00000 2.05098 R42 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 -0.00000 0.00000 -0.00000 -0.00000 1.56259 A2 1.86043 0.00000 0.00000 0.00000 0.00000 1.86043 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10059 0.00000 0.00000 0.00000 0.00000 2.10059 A5 2.26117 -0.00000 0.00000 -0.00000 -0.00000 2.26117 A6 1.78255 0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96358 0.00000 0.00000 0.00000 0.00000 1.96359 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 -0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14362 0.00000 0.00000 -0.00000 -0.00000 2.14362 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94111 -0.00000 0.00000 -0.00000 -0.00000 1.94111 A16 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A17 1.85838 0.00000 0.00000 0.00000 0.00000 1.85838 A18 1.93054 0.00000 0.00000 -0.00000 -0.00000 1.93054 A19 1.91934 -0.00000 0.00000 0.00000 0.00000 1.91934 A20 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A21 1.92149 -0.00000 0.00000 -0.00000 -0.00000 1.92149 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91483 0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89899 0.00000 0.00000 0.00000 0.00000 1.89899 A26 1.93038 -0.00000 0.00000 -0.00000 -0.00000 1.93038 A27 1.93620 -0.00000 0.00000 -0.00000 -0.00000 1.93620 A28 1.91500 -0.00000 0.00000 -0.00000 -0.00000 1.91500 A29 1.89022 -0.00000 0.00000 -0.00000 -0.00000 1.89022 A30 1.91551 0.00000 0.00000 0.00000 0.00000 1.91551 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91165 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91638 -0.00000 0.00000 -0.00000 -0.00000 1.91638 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A37 1.89182 -0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 -0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98109 0.00000 0.00000 -0.00000 -0.00000 1.98109 A40 2.14706 0.00000 0.00000 -0.00000 -0.00000 2.14706 A41 2.15504 -0.00000 0.00000 0.00000 0.00000 2.15504 A42 1.92694 0.00000 0.00000 0.00000 0.00000 1.92694 A43 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A44 2.24383 -0.00000 0.00000 -0.00000 -0.00000 2.24383 A45 1.99046 -0.00000 0.00000 -0.00000 -0.00000 1.99046 A46 2.08318 0.00000 0.00000 0.00000 0.00000 2.08319 A47 2.20945 0.00000 0.00000 0.00000 0.00000 2.20945 A48 2.11744 -0.00000 0.00000 -0.00000 -0.00000 2.11744 A49 2.08919 0.00000 0.00000 -0.00000 -0.00000 2.08919 A50 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 A51 2.10784 -0.00000 0.00000 0.00000 0.00000 2.10784 A52 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A53 2.08006 0.00000 0.00000 -0.00000 -0.00000 2.08006 A54 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A55 2.10481 0.00000 0.00000 0.00000 0.00000 2.10481 A56 2.08731 0.00000 0.00000 -0.00000 -0.00000 2.08731 A57 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A58 2.09723 -0.00000 0.00000 -0.00000 -0.00000 2.09723 A59 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A60 2.09213 0.00000 0.00000 -0.00000 -0.00000 2.09213 A61 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 A62 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A63 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A64 2.07896 -0.00000 0.00000 -0.00000 -0.00000 2.07896 A65 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A66 2.09785 -0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 A85 3.14472 0.00000 0.00000 0.00000 0.00000 3.14472 D1 -0.00078 -0.00000 0.00000 0.00000 0.00000 -0.00078 D2 -3.14068 -0.00000 0.00000 -0.00000 -0.00000 -3.14068 D3 0.00839 0.00000 0.00000 -0.00000 -0.00000 0.00839 D4 -3.10462 0.00000 0.00000 -0.00000 -0.00000 -3.10462 D5 1.18935 -0.00000 0.00000 -0.00000 -0.00000 1.18934 D6 -0.92874 -0.00000 0.00000 -0.00000 -0.00000 -0.92874 D7 -3.03226 0.00000 0.00000 -0.00000 -0.00000 -3.03227 D8 0.01233 0.00000 0.00000 -0.00000 -0.00000 0.01233 D9 3.04805 -0.00000 0.00000 -0.00000 -0.00000 3.04805 D10 -0.01516 -0.00000 0.00000 0.00000 0.00000 -0.01516 D11 3.12939 -0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03820 -0.00000 0.00000 0.00000 0.00000 -3.03820 D13 0.10634 0.00000 0.00000 0.00000 0.00000 0.10634 D14 -1.58718 0.00000 0.00000 0.00000 0.00000 -1.58718 D15 2.55590 0.00000 0.00000 0.00000 0.00000 2.55591 D16 0.50363 0.00000 0.00000 0.00000 0.00000 0.50363 D17 1.42505 0.00000 0.00000 0.00000 0.00000 1.42505 D18 -0.71505 0.00000 0.00000 0.00000 0.00000 -0.71504 D19 -2.76732 -0.00000 0.00000 0.00000 0.00000 -2.76732 D20 -0.00606 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D22 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D24 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D25 -3.13422 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00714 0.00000 0.00000 -0.00000 -0.00000 -0.00714 D27 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D30 0.88142 -0.00000 0.00000 -0.00000 -0.00000 0.88142 D31 3.00788 -0.00000 0.00000 -0.00000 -0.00000 3.00787 D32 -1.16133 -0.00000 0.00000 -0.00000 -0.00000 -1.16133 D33 3.01124 -0.00000 0.00000 -0.00000 -0.00000 3.01124 D34 -1.14549 0.00000 0.00000 -0.00000 -0.00000 -1.14549 D35 0.96849 -0.00000 0.00000 -0.00000 -0.00000 0.96849 D36 -1.17280 -0.00000 0.00000 -0.00000 -0.00000 -1.17280 D37 0.95366 0.00000 0.00000 -0.00000 -0.00000 0.95366 D38 3.06764 -0.00000 0.00000 -0.00000 -0.00000 3.06764 D39 -1.02049 0.00000 0.00000 -0.00000 -0.00000 -1.02049 D40 1.09892 -0.00000 0.00000 -0.00000 -0.00000 1.09892 D41 -3.11896 -0.00000 0.00000 -0.00000 -0.00000 -3.11896 D42 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D43 -1.02310 0.00000 0.00000 -0.00000 -0.00000 -1.02310 D44 1.04220 0.00000 0.00000 -0.00000 -0.00000 1.04220 D45 1.04572 -0.00000 0.00000 -0.00000 -0.00000 1.04572 D46 -3.11805 -0.00000 0.00000 -0.00000 -0.00000 -3.11805 D47 -1.05275 -0.00000 0.00000 -0.00000 -0.00000 -1.05275 D48 -0.04914 0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D50 2.02704 -0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06781 -0.00000 0.00000 0.00000 0.00000 -1.06781 D52 -2.15172 0.00000 0.00000 0.00000 0.00000 -2.15172 D53 1.03661 0.00000 0.00000 -0.00000 -0.00000 1.03661 D54 0.99812 0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08686 0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12099 0.00000 0.00000 -0.00000 -0.00000 -1.12099 D58 0.97825 0.00000 0.00000 -0.00000 -0.00000 0.97825 D59 3.07721 0.00000 0.00000 -0.00000 -0.00000 3.07721 D60 3.08380 -0.00000 0.00000 -0.00000 -0.00000 3.08380 D61 -1.10014 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33898 0.00000 0.00000 0.00000 0.00000 2.33898 D64 -0.80074 0.00000 0.00000 0.00000 0.00000 -0.80074 D65 -1.81242 -0.00000 0.00000 0.00000 0.00000 -1.81241 D66 1.33105 -0.00000 0.00000 0.00000 0.00000 1.33105 D67 0.27641 0.00000 0.00000 0.00000 0.00000 0.27642 D68 -2.86331 0.00000 0.00000 0.00000 0.00000 -2.86331 D69 -0.01428 -0.00000 0.00000 0.00000 0.00000 -0.01428 D70 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D71 3.09599 -0.00000 0.00000 0.00000 0.00000 3.09599 D72 -0.03162 -0.00000 0.00000 0.00000 0.00000 -0.03161 D73 2.84875 0.00000 0.00000 0.00000 0.00000 2.84875 D74 -0.29232 0.00000 0.00000 0.00000 0.00000 -0.29231 D75 -0.30750 0.00000 0.00000 0.00000 0.00000 -0.30750 D76 2.83462 0.00000 0.00000 0.00000 0.00000 2.83462 D77 3.12860 0.00000 0.00000 0.00000 0.00000 3.12860 D78 -0.03688 0.00000 0.00000 0.00000 0.00000 -0.03688 D79 -0.01352 -0.00000 0.00000 0.00000 0.00000 -0.01352 D80 3.10419 0.00000 0.00000 0.00000 0.00000 3.10419 D81 -3.13199 -0.00000 0.00000 -0.00000 -0.00000 -3.13199 D82 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D83 0.01012 -0.00000 0.00000 -0.00000 -0.00000 0.01012 D84 -3.13793 0.00000 0.00000 -0.00000 -0.00000 -3.13793 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D87 -3.11091 -0.00000 0.00000 -0.00000 -0.00000 -3.11091 D88 0.01945 -0.00000 0.00000 -0.00000 -0.00000 0.01945 D89 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D90 0.00306 -0.00000 0.00000 -0.00000 -0.00000 0.00306 D91 0.01073 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D92 -3.12742 -0.00000 0.00000 -0.00000 -0.00000 -3.12742 D93 3.13865 -0.00000 0.00000 0.00000 0.00000 3.13865 D94 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D98 -3.13533 -0.00000 0.00000 0.00000 0.00000 -3.13533 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00413 -0.00000 0.00000 0.00000 0.00000 0.00413 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D116 3.13771 0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.904674D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999264 7.959782 6.675917 2 9 0 -2.063160 10.765500 2.813091 3 9 0 2.427572 9.542478 0.018864 4 8 0 1.046633 8.398352 4.455737 5 7 0 1.090166 11.115149 5.117326 6 7 0 2.053107 10.812552 6.011836 7 7 0 2.797388 12.354317 4.528543 8 7 0 -0.522955 7.365884 6.469203 9 7 0 3.813664 4.338131 11.955745 10 6 0 3.050547 11.583749 5.617580 11 6 0 1.555117 12.024712 4.237603 12 6 0 -0.155381 10.396169 5.119142 13 6 0 -0.093935 9.161701 4.175724 14 6 0 -1.386756 8.299677 4.350258 15 6 0 -1.356022 7.073834 3.430488 16 6 0 -1.512254 7.858309 5.779912 17 6 0 -2.204162 7.293574 8.043592 18 6 0 -0.885884 7.047019 7.757223 19 6 0 3.019710 4.803058 11.245035 20 6 0 0.115686 6.481180 8.667450 21 6 0 -0.088007 6.462442 10.054437 22 6 0 0.859030 5.911213 10.902685 23 6 0 2.039936 5.372319 10.372610 24 6 0 2.258743 5.396837 8.988800 25 6 0 1.303117 5.947115 8.148176 26 6 0 0.035518 9.647353 2.741105 27 6 0 1.179922 9.351907 2.001178 28 6 0 1.317046 9.840893 0.709453 29 6 0 0.344214 10.630265 0.110972 30 6 0 -0.802623 10.932673 0.839185 31 6 0 -0.936524 10.440546 2.128154 32 1 0 3.996125 11.595059 6.141586 33 1 0 0.959166 12.408313 3.421407 34 1 0 0.910476 8.007845 5.338535 35 1 0 -2.250969 8.922254 4.101039 36 1 0 -2.742755 7.097053 8.959791 37 1 0 -0.985744 6.902798 10.477992 38 1 0 0.700221 5.901730 11.976269 39 1 0 3.176150 4.982107 8.583457 40 1 0 1.464553 5.963566 7.075610 41 1 0 1.962442 8.751433 2.448350 42 1 0 0.488664 10.997043 -0.899529 43 1 0 -1.595502 11.545001 0.422380 44 1 0 -0.964993 11.065811 4.823464 45 1 0 -0.323924 10.071380 6.147650 46 1 0 -0.463075 6.479668 3.635725 47 1 0 -2.239760 6.449280 3.586654 48 1 0 -1.330624 7.383979 2.382551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.865159 0.000000 3 F 8.733375 5.428643 0.000000 4 O 4.635820 4.239398 4.785589 0.000000 5 N 5.395274 3.921125 5.500570 2.796530 0.000000 6 N 5.840014 5.213237 6.137510 3.043484 1.348691 7 N 7.584479 5.393704 5.327326 4.326673 2.190162 8 N 2.554908 5.224632 7.419572 2.753841 4.299618 9 N 9.349275 12.626807 13.095633 8.966157 10.005467 10 C 7.131159 5.889371 5.991703 3.938566 2.076760 11 C 6.573539 4.087392 4.971964 3.668327 1.348108 12 C 4.055515 3.015609 5.780421 2.424091 1.438166 13 C 4.017028 2.882150 4.876728 1.400716 2.470763 14 C 2.850333 2.983402 5.903781 2.437672 3.827586 15 C 3.744056 3.809150 5.661181 2.928862 5.016122 16 C 1.739057 4.190141 7.179717 2.931380 4.221210 17 C 1.716554 6.279514 9.534506 4.965975 5.832673 18 C 2.543371 6.297422 8.780006 4.057158 5.236746 19 C 8.189615 11.510168 12.199986 7.931818 9.006356 20 C 3.981883 7.574715 9.461206 4.720248 5.918333 21 C 4.704450 8.651858 10.794790 6.031633 6.885553 22 C 6.078539 9.876479 11.580327 6.912611 7.784905 23 C 6.764174 10.152248 11.168731 6.719592 7.842204 24 C 6.290052 9.254230 9.883046 5.570185 7.003783 25 C 4.972812 7.937997 8.959730 4.439420 5.994996 26 C 5.247908 2.379052 3.625399 2.349962 2.985488 27 C 6.423145 3.629742 2.350004 2.636645 3.581544 28 C 7.600513 4.087295 1.341356 4.023517 4.593969 29 C 7.836379 3.621490 2.352051 4.934756 5.084795 30 C 6.908745 2.348022 3.611056 4.787691 4.681714 31 C 5.575951 1.357955 4.070967 3.677106 3.673923 32 H 7.901659 6.962901 6.645388 4.664818 3.118336 33 H 6.786046 3.493327 4.684712 4.142134 2.136721 34 H 4.132429 4.777556 5.740695 0.974867 3.120346 35 H 2.848910 2.256466 6.239999 3.357747 4.123689 36 H 2.454828 7.190360 10.613791 6.028212 6.752845 37 H 4.430267 8.650550 11.314239 6.529532 7.126714 38 H 6.783473 10.735752 12.618174 7.931678 8.624204 39 H 7.116249 9.705418 9.731886 5.765730 7.347081 40 H 4.906150 7.326146 7.970803 3.600913 5.523934 41 H 6.566396 4.516080 2.597018 2.234497 3.670348 42 H 8.875696 4.510983 2.592021 5.978579 6.048000 43 H 7.343777 2.557699 4.511990 5.757626 5.425874 44 H 4.149369 2.310359 6.075708 3.361131 2.076648 45 H 3.448965 3.824400 6.738879 2.745909 2.037320 46 H 4.226790 4.648156 5.551426 2.575459 5.108364 47 H 3.521648 4.388547 6.639352 3.918491 5.933102 48 H 4.642079 3.486640 4.936616 3.313368 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265204 0.000000 8 N 4.327216 6.298833 0.000000 9 N 8.963690 10.975216 7.620741 0.000000 10 C 1.321010 1.357890 5.593349 9.656793 0.000000 11 C 2.205726 1.317772 5.568042 11.124489 2.082089 12 C 2.418201 3.591934 3.337724 9.959532 3.454961 13 C 3.272065 4.321692 2.944327 9.953135 4.222917 14 C 4.572531 5.829146 2.471446 10.029040 5.663999 15 C 5.680100 6.807351 3.164345 10.338749 6.673871 16 C 4.636070 6.352403 1.302428 8.882453 5.892742 17 C 5.885201 7.936132 2.304428 7.762333 7.204381 18 C 5.085596 7.222069 1.375641 6.859403 6.376165 19 C 8.027124 10.108521 6.475116 1.162596 8.811752 20 C 5.437525 7.669147 2.454151 5.392641 6.629580 21 C 6.312722 8.577599 3.722808 4.832256 7.467531 22 C 7.026332 9.268252 4.866386 3.509043 8.056844 23 C 6.972278 9.136474 5.077332 2.592677 7.887554 24 C 6.183411 8.281942 4.238320 3.513033 7.090131 25 C 5.366462 7.509116 2.857690 4.836244 6.420987 26 C 4.015724 4.260342 4.406326 11.285912 4.595012 27 C 4.356755 4.244789 5.177578 11.452857 4.643137 28 C 5.440696 4.805638 6.533451 12.766854 5.489288 29 C 6.146035 5.339040 7.199671 13.853760 6.209356 30 C 5.909818 5.347197 6.670630 13.725014 6.172834 31 C 4.915208 4.833889 5.335661 12.505410 5.420308 32 H 2.098683 2.148337 6.198010 9.300577 1.081124 33 H 3.233184 2.146561 6.075510 12.087634 3.142762 34 H 3.102471 4.807114 1.935264 8.104491 4.176705 35 H 5.074391 6.119454 3.319115 10.931165 6.122869 36 H 6.745048 8.829947 3.347060 7.718421 8.053767 37 H 6.668384 8.912188 4.061898 5.638757 7.862987 38 H 7.843528 10.074850 5.828180 3.484077 8.845468 39 H 6.470591 8.422307 4.882196 3.491913 7.238362 40 H 4.999068 7.007546 2.506874 5.654739 6.018944 41 H 4.117629 4.243243 4.925870 10.644004 4.387483 42 H 7.088617 6.052798 8.276889 14.854454 7.027103 43 H 6.714972 6.067376 7.428287 14.636139 6.969747 44 H 3.253505 3.987823 4.073489 10.907184 4.125947 45 H 2.493604 4.192362 2.731797 9.150067 3.735678 46 H 5.545355 6.777849 2.969438 9.596844 6.505761 47 H 6.583947 7.818534 3.478027 10.542418 7.646880 48 H 6.031290 6.808084 4.165739 11.286582 6.877364 11 12 13 14 15 11 C 0.000000 12 C 2.520925 0.000000 13 C 3.304547 1.554903 0.000000 14 C 4.747966 2.550048 1.563628 0.000000 15 C 5.799771 3.915482 2.550966 1.532845 0.000000 16 C 5.398739 2.952703 2.506766 1.501487 2.481855 17 C 7.141526 4.730329 4.785746 3.914219 4.695568 18 C 6.566858 4.325496 4.233934 3.664346 4.352285 19 C 10.168648 8.882041 8.869482 8.898384 9.239621 20 C 7.240597 5.290663 5.234954 4.919595 5.472014 21 C 8.214272 6.311568 6.468795 6.131871 6.771881 22 C 9.070981 7.388723 7.531654 7.326841 7.879839 23 C 9.062433 7.593248 7.570616 7.521992 7.913327 24 C 8.185211 6.767242 6.547900 6.575120 6.839128 25 C 7.231408 5.576410 5.297707 5.214800 5.531464 26 C 3.193826 2.500446 1.520114 2.535442 3.005766 27 C 3.505175 3.548974 2.527358 3.634996 3.696424 28 C 4.156150 4.682064 3.803577 4.789713 4.712317 29 C 4.521046 5.038469 4.344061 5.138039 5.153464 30 C 4.277936 4.361742 3.843316 4.427360 4.680998 31 C 3.628723 3.091627 2.556939 3.118296 3.634116 32 H 3.125424 4.440465 5.149217 6.560777 7.512457 33 H 1.080964 2.858887 3.495497 4.821514 5.815224 34 H 4.214597 2.624553 1.921550 2.517763 3.106450 35 H 4.912248 2.756891 2.171568 1.093882 2.160377 36 H 8.065517 5.685882 5.845196 4.953062 5.700593 37 H 8.463594 6.450614 6.754003 6.297714 7.059297 38 H 9.904983 8.243314 8.491560 8.262061 8.867487 39 H 8.432821 7.239658 6.898592 7.053109 7.174190 40 H 6.693278 5.108809 4.589804 4.584204 4.740808 41 H 3.752559 3.784635 2.716768 3.877946 3.845924 42 H 5.346359 6.082782 5.428268 6.193000 6.127274 43 H 4.971162 5.045130 4.692804 5.099405 5.394201 44 H 2.759288 1.091475 2.191790 2.837834 4.246077 45 H 3.315807 1.091662 2.183782 2.738459 4.175342 46 H 5.931514 4.199307 2.760645 2.162447 1.092021 47 H 6.775711 4.719225 3.508389 2.175931 1.093366 48 H 5.771058 4.235967 2.811612 2.171066 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227171 1.371370 0.000000 19 C 7.729219 6.613679 5.696829 0.000000 20 C 3.589506 2.535918 1.466912 4.230058 0.000000 21 C 4.716831 3.035192 2.501107 3.718734 1.401990 22 C 5.971346 4.412310 3.772096 2.452294 2.423571 23 C 6.315939 5.208446 4.266766 1.430084 2.799978 24 C 5.529578 4.940501 3.758798 2.454026 2.423171 25 C 4.145800 3.758310 2.480798 3.721034 1.401735 26 C 3.851055 6.218747 5.724697 10.231785 6.719572 27 C 4.874164 7.224924 6.535450 10.465455 7.335725 28 C 6.135562 8.525100 7.894915 11.801582 8.721276 29 C 6.577773 8.975199 8.533343 12.848424 9.512122 30 C 5.862259 8.192121 7.935017 12.667444 9.052117 31 C 4.509406 6.819292 6.573051 11.425873 7.716613 32 H 6.666059 7.782285 6.865054 8.551600 6.898519 33 H 5.689727 7.584972 7.137715 11.103823 7.960109 34 H 2.467143 4.186704 3.162301 7.043172 3.747542 35 H 2.120446 4.265972 4.329855 9.786956 5.693155 36 H 3.493605 1.080797 2.212836 6.609898 2.938613 37 H 4.823088 2.750192 2.726419 4.587038 2.160780 38 H 6.864262 5.083170 4.650566 2.668672 3.409651 39 H 6.173617 5.880654 4.631052 2.672177 3.408917 40 H 3.759025 4.020620 2.676382 4.598847 2.149726 41 H 4.895967 7.126898 6.261159 9.699956 6.873265 42 H 7.646584 10.047209 9.614126 13.865860 10.585803 43 H 6.503982 8.748027 8.633384 13.560378 9.826069 44 H 3.391512 5.112196 4.976333 9.815116 6.079716 45 H 2.538709 3.853064 3.471784 8.057197 4.408195 46 H 2.756622 4.808650 4.181793 8.534777 5.064901 47 H 2.706475 4.536341 4.425371 9.435193 5.600324 48 H 3.435118 5.728754 5.403557 10.204420 6.512052 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.411999 1.402114 0.000000 24 C 2.788966 2.426259 1.401217 0.000000 25 C 2.415495 2.790308 2.412758 1.386606 0.000000 26 C 7.977703 9.013784 8.974045 7.876757 6.673454 27 C 8.649372 9.548726 9.309008 8.101438 7.028042 28 C 10.035778 10.934081 10.670864 9.443729 8.396208 29 C 10.790277 11.789638 11.654299 10.481890 9.351366 30 C 10.267158 11.368825 11.396661 10.316670 9.094575 31 C 8.909055 10.036496 10.125082 9.094899 7.838850 32 H 7.637689 8.050809 7.775007 7.038685 6.570995 33 H 8.969228 9.909180 9.949497 9.046853 8.012972 34 H 5.062112 5.946282 5.793409 4.686109 3.506403 35 H 6.795001 8.062310 8.387283 7.527036 6.153235 36 H 2.940862 4.260740 5.276826 5.282665 4.283708 37 H 1.085930 2.137006 3.392374 3.874572 3.402977 38 H 2.151543 1.085308 2.155651 3.407180 3.875543 39 H 3.874261 3.407506 2.155068 1.085329 2.151503 40 H 3.395987 3.875035 3.398654 2.147606 1.084772 41 H 8.203438 8.986665 8.615006 7.356534 6.386465 42 H 11.869479 12.856714 12.692718 11.501067 10.393560 43 H 10.994612 12.149119 12.260730 11.226695 9.971272 44 H 7.023048 8.176421 8.499322 7.738202 6.511458 45 H 5.323822 6.427808 6.746798 6.049269 4.864044 46 H 6.429684 7.408091 7.271651 6.102149 4.874963 47 H 6.816336 7.963437 8.094742 7.108259 5.797554 48 H 7.826312 8.919434 8.902162 7.776555 6.499508 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824714 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387846 1.391754 0.000000 31 C 1.396327 2.383401 2.729628 2.396938 1.386204 32 H 5.571646 5.486867 6.305762 7.115869 7.182075 33 H 2.989789 3.377484 3.751588 3.807703 3.456773 34 H 3.193772 3.607915 4.995374 5.875811 5.633248 35 H 2.757393 4.045372 5.007742 5.056967 4.096241 36 H 7.272887 8.300244 9.595765 10.015716 9.188054 37 H 8.272544 9.085407 10.457514 11.096753 10.448926 38 H 9.987982 10.565807 11.951511 12.777756 12.312740 39 H 8.109326 8.149017 9.437373 10.569038 10.545787 40 H 5.865183 6.108333 7.455426 8.458099 8.290062 41 H 2.145091 1.082991 2.151098 3.407640 3.872054 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411419 3.873661 3.386640 2.167076 1.085048 44 H 2.710953 3.937439 4.861400 4.910327 3.989808 45 H 3.451601 4.469052 5.685059 6.099201 5.399147 46 H 3.329139 3.690655 4.798930 5.504821 5.269268 47 H 4.014911 4.757437 5.694927 6.019795 5.451125 48 H 2.667914 3.212635 3.980683 4.301573 3.905636 31 32 33 34 35 31 C 0.000000 32 H 6.463092 0.000000 33 H 3.022954 4.157388 0.000000 34 H 4.431251 4.799399 4.800194 0.000000 35 H 2.815182 7.094639 4.787428 3.516003 0.000000 36 H 7.817459 8.578277 8.519823 5.223900 5.213509 37 H 9.068510 8.101898 9.159081 5.588452 6.807682 38 H 10.966546 8.793208 10.751201 6.967025 8.936013 39 H 9.401041 7.096917 9.311837 4.981756 8.066626 40 H 7.091251 6.244596 7.425859 2.739254 5.604197 41 H 3.370405 5.085476 3.914866 3.164289 4.529172 42 H 3.392303 7.889056 4.569851 6.930128 6.067621 43 H 2.136292 7.998633 4.033088 6.554386 4.565192 44 H 2.767031 5.160449 2.733214 3.624064 2.602013 45 H 4.082635 4.580880 3.813132 2.537043 3.036875 46 H 4.264443 7.234019 6.100617 2.668619 3.062566 47 H 4.444755 8.478973 6.765390 3.927110 2.525929 48 H 3.092350 7.761301 5.618388 3.761592 2.483249 36 37 38 39 40 36 H 0.000000 37 H 2.330184 0.000000 38 H 4.730964 2.467680 0.000000 39 H 6.296670 4.959806 4.299663 0.000000 40 H 4.747249 4.296780 4.960290 2.483229 0.000000 41 H 8.202116 8.751252 10.024732 7.302085 5.425093 42 H 11.084141 12.181327 13.848940 11.546821 9.481092 43 H 9.694732 11.092214 13.061746 11.508407 9.207706 44 H 6.001723 7.021738 8.977934 8.264265 6.083401 45 H 4.754524 5.406457 7.239313 6.639606 4.575358 46 H 5.824412 6.875234 8.441086 6.321923 3.976798 47 H 5.435366 7.019172 8.906679 7.513503 5.111817 48 H 6.733240 8.117059 9.917702 8.033134 5.644058 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956566 2.528132 0.000000 44 H 4.423504 5.905124 4.471768 0.000000 45 H 4.544728 7.154012 6.047082 1.775763 0.000000 46 H 3.529009 6.471554 6.104554 4.763964 4.385148 47 H 4.924850 6.946387 6.032750 4.946422 4.832053 48 H 3.566306 5.209231 4.607226 4.432564 4.734083 46 47 48 46 H 0.000000 47 H 1.777622 0.000000 48 H 1.772248 1.774839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343111 0.0740504 0.0660916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2684017942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2140398151 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000001 -0.000002 0.000002 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(RAPF) = -1794.24254086 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 -0.000001109 -0.000001126 2 9 0.000000211 -0.000000677 -0.000000624 3 9 0.000001245 0.000001110 0.000000546 4 8 0.000000295 0.000000277 0.000000300 5 7 -0.000000542 0.000000133 0.000000798 6 7 -0.000001041 0.000000699 0.000000217 7 7 -0.000000649 0.000001107 0.000000980 8 7 -0.000000023 -0.000000323 -0.000000404 9 7 -0.000000236 0.000000570 0.000000587 10 6 -0.000001200 0.000000664 0.000001191 11 6 -0.000001175 0.000000228 0.000000524 12 6 -0.000000472 0.000000026 0.000000129 13 6 0.000000157 0.000000003 0.000000067 14 6 0.000000156 -0.000000494 -0.000000321 15 6 0.000000964 -0.000000446 -0.000000558 16 6 -0.000000006 -0.000000630 -0.000000505 17 6 -0.000000342 -0.000001037 -0.000000732 18 6 0.000000134 -0.000000690 -0.000000369 19 6 -0.000000539 0.000000488 0.000000338 20 6 -0.000000113 -0.000000341 -0.000000278 21 6 -0.000000525 -0.000000482 -0.000000386 22 6 -0.000000509 -0.000000276 -0.000000075 23 6 -0.000000137 0.000000123 0.000000158 24 6 0.000000032 0.000000335 0.000000262 25 6 0.000000064 0.000000105 0.000000107 26 6 0.000000301 0.000000144 -0.000000086 27 6 0.000000673 0.000000498 0.000000390 28 6 0.000000837 0.000000695 0.000000346 29 6 0.000000565 0.000000540 0.000000158 30 6 0.000000397 -0.000000058 0.000000018 31 6 -0.000000127 0.000000060 -0.000000042 32 1 -0.000001139 0.000001190 0.000001206 33 1 -0.000000767 0.000000432 0.000000345 34 1 0.000000197 0.000000265 -0.000000048 35 1 0.000000359 -0.000000801 -0.000000636 36 1 -0.000000490 -0.000001306 -0.000000838 37 1 -0.000000785 -0.000000815 -0.000000449 38 1 -0.000000851 -0.000000390 -0.000000096 39 1 0.000000306 0.000000665 0.000000461 40 1 0.000000414 0.000000213 0.000000125 41 1 0.000000755 0.000000751 0.000000475 42 1 0.000000884 0.000000572 0.000000196 43 1 0.000000379 -0.000000248 -0.000000270 44 1 -0.000000621 -0.000000423 -0.000000121 45 1 -0.000000672 -0.000000255 -0.000000181 46 1 0.000001135 -0.000000114 -0.000000394 47 1 0.000001227 -0.000000662 -0.000000860 48 1 0.000001189 -0.000000315 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001306 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000074 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 ITU= 1 0 0 -1 -1 0 0 Eigenvalues --- -6.57926 0.00003 0.00072 0.00285 0.00490 Eigenvalues --- 0.00627 0.00787 0.01113 0.01152 0.01407 Eigenvalues --- 0.01444 0.01784 0.01851 0.02023 0.02067 Eigenvalues --- 0.02076 0.02117 0.02130 0.02144 0.02171 Eigenvalues --- 0.02176 0.02195 0.02205 0.02211 0.02218 Eigenvalues --- 0.02232 0.02238 0.02249 0.02279 0.02306 Eigenvalues --- 0.02440 0.02478 0.02555 0.03077 0.03430 Eigenvalues --- 0.04668 0.04814 0.04969 0.05418 0.05546 Eigenvalues --- 0.05584 0.05722 0.06380 0.06977 0.07332 Eigenvalues --- 0.07398 0.08031 0.08493 0.09089 0.09580 Eigenvalues --- 0.12017 0.14184 0.14743 0.15870 0.15974 Eigenvalues --- 0.15987 0.15996 0.16000 0.16003 0.16011 Eigenvalues --- 0.16015 0.16043 0.16083 0.16313 0.17011 Eigenvalues --- 0.18014 0.18538 0.20260 0.20880 0.21258 Eigenvalues --- 0.22049 0.22366 0.22537 0.22992 0.23194 Eigenvalues --- 0.23588 0.23690 0.24172 0.24553 0.24879 Eigenvalues --- 0.24948 0.25055 0.25132 0.25856 0.26034 Eigenvalues --- 0.26360 0.27219 0.28340 0.29100 0.30548 Eigenvalues --- 0.31422 0.33374 0.33626 0.34329 0.34440 Eigenvalues --- 0.34558 0.34634 0.34811 0.35031 0.35347 Eigenvalues --- 0.35414 0.35453 0.35501 0.35571 0.35639 Eigenvalues --- 0.35686 0.35839 0.35971 0.36281 0.36830 Eigenvalues --- 0.39048 0.40034 0.40928 0.41588 0.42533 Eigenvalues --- 0.43411 0.43768 0.45024 0.45387 0.45836 Eigenvalues --- 0.46618 0.46816 0.47108 0.47580 0.47920 Eigenvalues --- 0.48111 0.48150 0.48552 0.51915 0.52210 Eigenvalues --- 0.52875 0.54000 0.56352 0.57456 0.61104 Eigenvalues --- 0.63165 0.85221 1.25296 Eigenvalue 2 is 3.29D-05 Eigenvector: D61 D58 D55 D67 D62 1 -0.24385 -0.21361 -0.21009 0.20639 -0.18748 D60 D32 D30 D38 D36 1 -0.18229 0.17804 0.17680 0.16947 0.16822 Use linear search instead of GDIIS. RFO step: Lambda=-6.57926324D+00 EMin=-6.57926324D+00 I= 1 Eig= -6.58D+00 Dot1= -1.21D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.21D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.49D-08. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06252989 RMS(Int)= 0.00049319 Iteration 2 RMS(Cart)= 0.00131022 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00000 0.00000 -0.02045 -0.02047 3.26587 R2 3.24382 0.00000 0.00000 0.01778 0.01777 3.26159 R3 2.56616 -0.00000 0.00000 -0.02237 -0.02237 2.54379 R4 2.53479 0.00000 0.00000 0.01863 0.01863 2.55342 R5 2.64697 -0.00000 0.00000 -0.00785 -0.00785 2.63912 R6 1.84223 -0.00000 0.00000 -0.03253 -0.03253 1.80970 R7 2.54866 -0.00000 0.00000 -0.02193 -0.02194 2.52672 R8 2.54755 0.00000 0.00000 -0.00633 -0.00635 2.54120 R9 2.71774 -0.00000 0.00000 -0.00039 -0.00039 2.71735 R10 2.49635 -0.00000 0.00000 -0.01917 -0.01915 2.47719 R11 2.56604 0.00000 0.00000 0.02337 0.02339 2.58943 R12 2.49023 0.00000 0.00000 0.03487 0.03487 2.52509 R13 2.46123 -0.00000 0.00000 -0.02623 -0.02623 2.43500 R14 2.59958 -0.00000 0.00000 -0.00124 -0.00123 2.59836 R15 2.19699 0.00000 0.00000 0.01217 0.01217 2.20915 R16 2.04303 0.00000 0.00000 0.00601 0.00601 2.04904 R17 2.04273 0.00000 0.00000 0.01079 0.01079 2.05352 R18 2.93834 0.00000 0.00000 -0.00374 -0.00374 2.93460 R19 2.06259 -0.00000 0.00000 -0.01594 -0.01594 2.04664 R20 2.06294 -0.00000 0.00000 -0.01895 -0.01895 2.04399 R21 2.95483 0.00000 0.00000 0.01007 0.01007 2.96490 R22 2.87260 0.00000 0.00000 0.01025 0.01025 2.88285 R23 2.89666 0.00000 0.00000 0.00192 0.00192 2.89857 R24 2.83740 -0.00000 0.00000 -0.01885 -0.01885 2.81855 R25 2.06714 -0.00000 0.00000 -0.01766 -0.01766 2.04948 R26 2.06362 -0.00000 0.00000 -0.00040 -0.00040 2.06322 R27 2.06616 -0.00000 0.00000 -0.00540 -0.00540 2.06076 R28 2.06578 -0.00000 0.00000 -0.00161 -0.00161 2.06417 R29 2.59151 0.00000 0.00000 0.00843 0.00845 2.59996 R30 2.04241 0.00000 0.00000 0.00795 0.00795 2.05036 R31 2.77206 -0.00000 0.00000 -0.00961 -0.00961 2.76245 R32 2.70247 -0.00000 0.00000 0.01520 0.01520 2.71766 R33 2.64938 -0.00000 0.00000 -0.00080 -0.00080 2.64857 R34 2.64890 -0.00000 0.00000 -0.00898 -0.00899 2.63991 R35 2.61866 0.00000 0.00000 0.01112 0.01112 2.62977 R36 2.05211 0.00000 0.00000 0.00224 0.00224 2.05435 R37 2.64961 -0.00000 0.00000 0.01596 0.01597 2.66558 R38 2.05093 0.00000 0.00000 0.00739 0.00739 2.05833 R39 2.64792 -0.00000 0.00000 0.01061 0.01061 2.65853 R40 2.62030 -0.00000 0.00000 -0.00213 -0.00213 2.61817 R41 2.05098 -0.00000 0.00000 0.00221 0.00221 2.05318 R42 2.04992 -0.00000 0.00000 -0.00437 -0.00437 2.04555 R43 2.63509 0.00000 0.00000 0.00807 0.00807 2.64316 R44 2.63868 0.00000 0.00000 0.01241 0.01240 2.65108 R45 2.62289 0.00000 0.00000 0.01655 0.01655 2.63944 R46 2.04656 0.00000 0.00000 0.00792 0.00792 2.05448 R47 2.62372 0.00000 0.00000 0.01135 0.01136 2.63508 R48 2.63003 0.00000 0.00000 -0.00229 -0.00229 2.62775 R49 2.04972 0.00000 0.00000 0.00250 0.00250 2.05222 R50 2.61955 -0.00000 0.00000 -0.00271 -0.00271 2.61684 R51 2.05044 -0.00000 0.00000 -0.00404 -0.00404 2.04640 A1 1.56259 0.00000 0.00000 0.00392 0.00387 1.56647 A2 1.86043 -0.00000 0.00000 -0.00221 -0.00221 1.85822 A3 1.91552 0.00000 0.00000 0.00469 0.00466 1.92018 A4 2.10059 0.00000 0.00000 0.00285 0.00287 2.10346 A5 2.26117 -0.00000 0.00000 -0.00777 -0.00776 2.25341 A6 1.78255 0.00000 0.00000 0.01503 0.01501 1.79756 A7 1.78328 -0.00000 0.00000 -0.01600 -0.01600 1.76728 A8 1.96359 0.00000 0.00000 0.01335 0.01337 1.97696 A9 2.01515 -0.00000 0.00000 -0.00103 -0.00102 2.01413 A10 2.11981 0.00000 0.00000 0.00888 0.00888 2.12868 A11 2.14820 -0.00000 0.00000 -0.00785 -0.00785 2.14034 A12 1.92817 -0.00000 0.00000 -0.00285 -0.00289 1.92528 A13 2.14362 0.00000 0.00000 0.00484 0.00484 2.14847 A14 2.21139 -0.00000 0.00000 -0.00201 -0.00200 2.20939 A15 1.94111 0.00000 0.00000 -0.00318 -0.00318 1.93794 A16 1.91278 -0.00000 0.00000 -0.00036 -0.00036 1.91242 A17 1.85838 -0.00000 0.00000 0.00086 0.00086 1.85924 A18 1.93054 -0.00000 0.00000 -0.00004 -0.00004 1.93050 A19 1.91934 -0.00000 0.00000 0.00321 0.00321 1.92255 A20 1.89995 0.00000 0.00000 -0.00042 -0.00042 1.89953 A21 1.92149 0.00000 0.00000 -0.00061 -0.00060 1.92089 A22 1.92890 0.00000 0.00000 0.00352 0.00352 1.93241 A23 1.86861 -0.00000 0.00000 -0.00599 -0.00599 1.86262 A24 1.91483 -0.00000 0.00000 -0.00371 -0.00372 1.91111 A25 1.89899 -0.00000 0.00000 0.00385 0.00386 1.90285 A26 1.93038 0.00000 0.00000 0.00297 0.00297 1.93335 A27 1.93620 0.00000 0.00000 0.01330 0.01330 1.94950 A28 1.91500 -0.00000 0.00000 -0.00730 -0.00729 1.90771 A29 1.89022 -0.00000 0.00000 -0.01083 -0.01084 1.87938 A30 1.91551 -0.00000 0.00000 -0.00616 -0.00613 1.90938 A31 1.91165 -0.00000 0.00000 0.00196 0.00199 1.91364 A32 1.89462 0.00000 0.00000 0.00898 0.00895 1.90357 A33 1.91638 0.00000 0.00000 -0.00265 -0.00264 1.91374 A34 1.93361 0.00000 0.00000 0.00143 0.00143 1.93504 A35 1.92708 0.00000 0.00000 0.00658 0.00658 1.93365 A36 1.89999 -0.00000 0.00000 -0.00108 -0.00108 1.89891 A37 1.89182 -0.00000 0.00000 -0.00259 -0.00259 1.88923 A38 1.89417 -0.00000 0.00000 -0.00187 -0.00188 1.89229 A39 1.98109 0.00000 0.00000 0.00188 0.00186 1.98295 A40 2.14706 0.00000 0.00000 0.01162 0.01163 2.15869 A41 2.15504 -0.00000 0.00000 -0.01350 -0.01349 2.14155 A42 1.92694 -0.00000 0.00000 -0.01213 -0.01212 1.91482 A43 2.11199 0.00000 0.00000 0.00843 0.00842 2.12041 A44 2.24383 0.00000 0.00000 0.00358 0.00357 2.24741 A45 1.99046 -0.00000 0.00000 -0.00697 -0.00694 1.98352 A46 2.08319 0.00000 0.00000 0.00162 0.00160 2.08479 A47 2.20945 0.00000 0.00000 0.00532 0.00530 2.21476 A48 2.11744 0.00000 0.00000 0.00157 0.00157 2.11901 A49 2.08919 -0.00000 0.00000 -0.00506 -0.00506 2.08413 A50 2.07655 0.00000 0.00000 0.00350 0.00349 2.08004 A51 2.10784 -0.00000 0.00000 0.00042 0.00042 2.10827 A52 2.09504 0.00000 0.00000 0.00139 0.00139 2.09643 A53 2.08006 -0.00000 0.00000 -0.00182 -0.00183 2.07824 A54 2.09101 -0.00000 0.00000 -0.00490 -0.00489 2.08612 A55 2.10481 0.00000 0.00000 0.00422 0.00422 2.10902 A56 2.08731 0.00000 0.00000 0.00069 0.00069 2.08800 A57 2.09369 -0.00000 0.00000 0.00061 0.00061 2.09429 A58 2.09723 0.00000 0.00000 0.00271 0.00270 2.09993 A59 2.09226 -0.00000 0.00000 -0.00331 -0.00331 2.08896 A60 2.09213 0.00000 0.00000 -0.00030 -0.00030 2.09183 A61 2.08765 -0.00000 0.00000 -0.00153 -0.00152 2.08612 A62 2.10341 -0.00000 0.00000 0.00183 0.00183 2.10523 A63 2.10649 0.00000 0.00000 0.00459 0.00458 2.11107 A64 2.07896 0.00000 0.00000 -0.00111 -0.00111 2.07785 A65 2.09772 -0.00000 0.00000 -0.00350 -0.00349 2.09423 A66 2.09785 -0.00000 0.00000 -0.01593 -0.01593 2.08192 A67 2.13706 -0.00000 0.00000 0.01343 0.01343 2.15049 A68 2.04738 0.00000 0.00000 0.00245 0.00244 2.04982 A69 2.09471 -0.00000 0.00000 0.00003 0.00003 2.09474 A70 2.08446 0.00000 0.00000 0.00010 0.00010 2.08456 A71 2.10392 0.00000 0.00000 -0.00017 -0.00017 2.10375 A72 2.07437 0.00000 0.00000 0.00434 0.00434 2.07871 A73 2.07677 0.00000 0.00000 0.00314 0.00314 2.07991 A74 2.13204 -0.00000 0.00000 -0.00748 -0.00748 2.12457 A75 2.06618 0.00000 0.00000 0.00194 0.00194 2.06812 A76 2.09500 -0.00000 0.00000 -0.00366 -0.00366 2.09133 A77 2.12201 0.00000 0.00000 0.00173 0.00172 2.12373 A78 2.08173 0.00000 0.00000 0.00937 0.00937 2.09110 A79 2.12207 -0.00000 0.00000 -0.00823 -0.00823 2.11383 A80 2.07939 -0.00000 0.00000 -0.00114 -0.00114 2.07825 A81 2.08527 0.00000 0.00000 0.01294 0.01295 2.09822 A82 2.05352 0.00000 0.00000 -0.00662 -0.00662 2.04690 A83 2.14434 -0.00000 0.00000 -0.00631 -0.00631 2.13802 A84 3.13973 0.00000 0.00000 0.01156 0.01156 3.15130 A85 3.14472 -0.00000 0.00000 -0.00116 -0.00116 3.14356 D1 -0.00078 0.00000 0.00000 0.00094 0.00095 0.00017 D2 -3.14068 0.00000 0.00000 0.00230 0.00232 -3.13836 D3 0.00839 -0.00000 0.00000 -0.00225 -0.00226 0.00614 D4 -3.10462 0.00000 0.00000 0.00185 0.00184 -3.10278 D5 1.18934 -0.00000 0.00000 -0.00161 -0.00162 1.18773 D6 -0.92874 0.00000 0.00000 0.00114 0.00114 -0.92760 D7 -3.03227 -0.00000 0.00000 -0.00080 -0.00080 -3.03306 D8 0.01233 0.00000 0.00000 0.00980 0.00986 0.02219 D9 3.04805 0.00000 0.00000 0.00728 0.00732 3.05537 D10 -0.01516 -0.00000 0.00000 -0.01123 -0.01121 -0.02637 D11 3.12939 -0.00000 0.00000 -0.00376 -0.00375 3.12563 D12 -3.03820 -0.00000 0.00000 -0.00937 -0.00934 -3.04755 D13 0.10634 -0.00000 0.00000 -0.00189 -0.00189 0.10446 D14 -1.58718 -0.00000 0.00000 -0.00402 -0.00402 -1.59120 D15 2.55591 -0.00000 0.00000 -0.00160 -0.00160 2.55431 D16 0.50363 -0.00000 0.00000 -0.00140 -0.00139 0.50224 D17 1.42505 -0.00000 0.00000 -0.00606 -0.00606 1.41900 D18 -0.71504 -0.00000 0.00000 -0.00363 -0.00364 -0.71868 D19 -2.76732 -0.00000 0.00000 -0.00343 -0.00343 -2.77075 D20 -0.00606 -0.00000 0.00000 -0.00544 -0.00541 -0.01146 D21 3.12778 -0.00000 0.00000 -0.00514 -0.00513 3.12265 D22 -0.00259 0.00000 0.00000 -0.00096 -0.00099 -0.00359 D23 -3.13629 0.00000 0.00000 -0.00135 -0.00135 -3.13764 D24 0.01047 0.00000 0.00000 0.00715 0.00711 0.01757 D25 -3.13422 -0.00000 0.00000 -0.00067 -0.00066 -3.13488 D26 -0.00714 -0.00000 0.00000 0.00056 0.00056 -0.00658 D27 3.13274 -0.00000 0.00000 -0.00078 -0.00077 3.13198 D28 0.01400 -0.00000 0.00000 -0.00237 -0.00238 0.01161 D29 -3.14048 -0.00000 0.00000 -0.00475 -0.00476 3.13795 D30 0.88142 -0.00000 0.00000 -0.00180 -0.00181 0.87961 D31 3.00787 -0.00000 0.00000 -0.00024 -0.00024 3.00764 D32 -1.16133 0.00000 0.00000 0.00352 0.00352 -1.15781 D33 3.01124 -0.00000 0.00000 -0.00446 -0.00446 3.00677 D34 -1.14549 0.00000 0.00000 -0.00290 -0.00290 -1.14839 D35 0.96849 0.00000 0.00000 0.00086 0.00086 0.96935 D36 -1.17280 -0.00000 0.00000 -0.00293 -0.00293 -1.17573 D37 0.95366 -0.00000 0.00000 -0.00137 -0.00136 0.95230 D38 3.06764 -0.00000 0.00000 0.00240 0.00240 3.07004 D39 -1.02049 -0.00000 0.00000 -0.00053 -0.00054 -1.02104 D40 1.09892 -0.00000 0.00000 -0.00444 -0.00447 1.09445 D41 -3.11896 -0.00000 0.00000 -0.00411 -0.00408 -3.12304 D42 3.14067 -0.00000 0.00000 0.00039 0.00038 3.14105 D43 -1.02310 -0.00000 0.00000 -0.00352 -0.00355 -1.02665 D44 1.04220 -0.00000 0.00000 -0.00319 -0.00316 1.03904 D45 1.04572 0.00000 0.00000 -0.00388 -0.00389 1.04183 D46 -3.11805 0.00000 0.00000 -0.00779 -0.00781 -3.12587 D47 -1.05275 -0.00000 0.00000 -0.00746 -0.00742 -1.06018 D48 -0.04914 -0.00000 0.00000 -0.00407 -0.00407 -0.05321 D49 3.13919 -0.00000 0.00000 -0.00262 -0.00262 3.13656 D50 2.02704 -0.00000 0.00000 -0.00606 -0.00607 2.02098 D51 -1.06781 0.00000 0.00000 -0.00462 -0.00462 -1.07243 D52 -2.15172 -0.00000 0.00000 -0.00635 -0.00635 -2.15807 D53 1.03661 -0.00000 0.00000 -0.00491 -0.00490 1.03170 D54 0.99812 -0.00000 0.00000 -0.00002 -0.00004 0.99808 D55 3.09736 -0.00000 0.00000 -0.00217 -0.00219 3.09517 D56 -1.08687 -0.00000 0.00000 0.00075 0.00074 -1.08613 D57 -1.12099 0.00000 0.00000 0.00455 0.00455 -1.11644 D58 0.97825 0.00000 0.00000 0.00240 0.00240 0.98066 D59 3.07721 0.00000 0.00000 0.00532 0.00533 3.08254 D60 3.08380 -0.00000 0.00000 -0.00389 -0.00388 3.07992 D61 -1.10014 -0.00000 0.00000 -0.00604 -0.00602 -1.10616 D62 0.99882 -0.00000 0.00000 -0.00312 -0.00310 0.99572 D63 2.33898 -0.00000 0.00000 -0.01688 -0.01690 2.32208 D64 -0.80074 -0.00000 0.00000 -0.01540 -0.01543 -0.81617 D65 -1.81241 -0.00000 0.00000 -0.00906 -0.00904 -1.82146 D66 1.33105 -0.00000 0.00000 -0.00758 -0.00757 1.32348 D67 0.27642 -0.00000 0.00000 -0.00489 -0.00486 0.27155 D68 -2.86331 -0.00000 0.00000 -0.00341 -0.00339 -2.86670 D69 -0.01428 0.00000 0.00000 0.00323 0.00321 -0.01106 D70 3.14130 0.00000 0.00000 0.00586 0.00584 -3.13604 D71 3.09599 -0.00000 0.00000 -0.00120 -0.00120 3.09479 D72 -0.03161 0.00000 0.00000 0.00143 0.00143 -0.03019 D73 2.84875 -0.00000 0.00000 -0.00717 -0.00716 2.84159 D74 -0.29231 -0.00000 0.00000 -0.01002 -0.01001 -0.30233 D75 -0.30750 -0.00000 0.00000 -0.00998 -0.00999 -0.31749 D76 2.83462 -0.00000 0.00000 -0.01283 -0.01284 2.82179 D77 3.12860 -0.00000 0.00000 -0.00250 -0.00250 3.12610 D78 -0.03688 -0.00000 0.00000 -0.00317 -0.00317 -0.04005 D79 -0.01352 0.00000 0.00000 0.00033 0.00034 -0.01318 D80 3.10419 -0.00000 0.00000 -0.00034 -0.00033 3.10385 D81 -3.13199 0.00000 0.00000 0.00470 0.00470 -3.12729 D82 0.00314 0.00000 0.00000 0.00125 0.00125 0.00439 D83 0.01012 0.00000 0.00000 0.00191 0.00191 0.01204 D84 -3.13793 -0.00000 0.00000 -0.00153 -0.00154 -3.13947 D85 0.00699 -0.00000 0.00000 -0.00216 -0.00216 0.00483 D86 3.13736 -0.00000 0.00000 -0.00074 -0.00074 3.13661 D87 -3.11091 -0.00000 0.00000 -0.00154 -0.00154 -3.11246 D88 0.01945 0.00000 0.00000 -0.00012 -0.00012 0.01933 D89 3.14120 0.00000 0.00000 0.00277 0.00276 -3.13922 D90 0.00306 0.00000 0.00000 0.00173 0.00173 0.00478 D91 0.01073 0.00000 0.00000 0.00134 0.00134 0.01206 D92 -3.12742 0.00000 0.00000 0.00030 0.00030 -3.12712 D93 3.13865 -0.00000 0.00000 -0.00057 -0.00058 3.13807 D94 -0.00084 0.00000 0.00000 -0.00012 -0.00013 -0.00097 D95 -0.00640 0.00000 0.00000 0.00046 0.00046 -0.00594 D96 3.13730 0.00000 0.00000 0.00091 0.00091 3.13821 D97 -0.00028 -0.00000 0.00000 -0.00227 -0.00227 -0.00255 D98 -3.13533 0.00000 0.00000 0.00120 0.00120 -3.13413 D99 3.13919 -0.00000 0.00000 -0.00273 -0.00273 3.13646 D100 0.00413 0.00000 0.00000 0.00075 0.00074 0.00488 D101 -3.09796 0.00000 0.00000 0.00300 0.00299 -3.09497 D102 0.02884 0.00000 0.00000 0.00002 0.00001 0.02885 D103 -0.00075 0.00000 0.00000 0.00196 0.00196 0.00120 D104 3.12605 -0.00000 0.00000 -0.00103 -0.00102 3.12502 D105 -0.03498 -0.00000 0.00000 -0.00398 -0.00399 -0.03897 D106 3.09507 -0.00000 0.00000 -0.00233 -0.00234 3.09273 D107 -3.13111 -0.00000 0.00000 -0.00209 -0.00210 -3.13320 D108 -0.00106 0.00000 0.00000 -0.00044 -0.00045 -0.00151 D109 3.14142 -0.00000 0.00000 -0.00299 -0.00298 3.13844 D110 0.00223 -0.00000 0.00000 -0.00154 -0.00154 0.00069 D111 0.01479 -0.00000 0.00000 0.00003 0.00003 0.01482 D112 -3.12440 0.00000 0.00000 0.00147 0.00147 -3.12293 D113 -3.14103 0.00000 0.00000 0.00096 0.00096 -3.14007 D114 -0.00148 0.00000 0.00000 0.00176 0.00176 0.00028 D115 -0.00184 0.00000 0.00000 -0.00048 -0.00047 -0.00232 D116 3.13771 0.00000 0.00000 0.00031 0.00032 3.13803 D117 0.00003 0.00000 0.00000 0.00198 0.00198 0.00201 D118 3.14153 0.00000 0.00000 0.00085 0.00084 -3.14081 D119 -3.13950 0.00000 0.00000 0.00118 0.00118 -3.13832 D120 0.00201 0.00000 0.00000 0.00004 0.00004 0.00205 D121 3.13168 0.00000 0.00000 0.00019 0.00018 3.13186 D122 0.00143 -0.00000 0.00000 -0.00155 -0.00155 -0.00012 D123 -0.00983 0.00000 0.00000 0.00130 0.00130 -0.00854 D124 -3.14008 -0.00000 0.00000 -0.00044 -0.00043 -3.14051 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.252985 0.000006 NO RMS Displacement 0.063204 0.000004 NO Predicted change in Energy=-5.139990D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.015369 8.002220 6.696563 2 9 0 -2.065365 10.761475 2.721242 3 9 0 2.532507 9.495106 0.101996 4 8 0 1.018222 8.414627 4.502020 5 7 0 1.046818 11.127901 5.140454 6 7 0 1.990212 10.842443 6.043951 7 7 0 2.766337 12.373935 4.564349 8 7 0 -0.565891 7.387941 6.464314 9 7 0 3.897647 4.292100 11.821871 10 6 0 2.990965 11.605054 5.676104 11 6 0 1.515654 12.022043 4.252172 12 6 0 -0.197944 10.408024 5.132071 13 6 0 -0.118456 9.167971 4.200660 14 6 0 -1.417335 8.303797 4.367205 15 6 0 -1.391992 7.062521 3.466473 16 6 0 -1.548340 7.879968 5.791221 17 6 0 -2.213267 7.336057 8.071989 18 6 0 -0.898707 7.074807 7.761150 19 6 0 3.077608 4.775087 11.142975 20 6 0 0.115116 6.502423 8.645158 21 6 0 -0.049402 6.495151 10.037013 22 6 0 0.915565 5.930384 10.865550 23 6 0 2.075304 5.364044 10.296381 24 6 0 2.246056 5.381561 8.900058 25 6 0 1.272374 5.947720 8.093242 26 6 0 0.036857 9.638803 2.757930 27 6 0 1.209109 9.330393 2.060025 28 6 0 1.391375 9.801118 0.757700 29 6 0 0.428841 10.581928 0.118732 30 6 0 -0.739395 10.889928 0.807189 31 6 0 -0.920981 10.423347 2.098280 32 1 0 3.927200 11.626792 6.222644 33 1 0 0.928168 12.392079 3.416233 34 1 0 0.872847 8.039684 5.371148 35 1 0 -2.264263 8.928019 4.104000 36 1 0 -2.742092 7.148137 9.000569 37 1 0 -0.927307 6.953943 10.484917 38 1 0 0.790610 5.928455 11.947577 39 1 0 3.141846 4.947414 8.464680 40 1 0 1.398248 5.956212 7.018159 41 1 0 1.979942 8.737412 2.545988 42 1 0 0.604122 10.934264 -0.893448 43 1 0 -1.515196 11.492500 0.351408 44 1 0 -0.997151 11.068829 4.819700 45 1 0 -0.380420 10.097068 6.151844 46 1 0 -0.505065 6.465797 3.688572 47 1 0 -2.278349 6.447864 3.627029 48 1 0 -1.356621 7.348667 2.412902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.931447 0.000000 3 F 8.746196 5.441008 0.000000 4 O 4.610418 4.264666 4.777102 0.000000 5 N 5.356558 3.958856 5.500850 2.787520 0.000000 6 N 5.792116 5.243535 6.116880 3.035886 1.337081 7 N 7.555551 5.416864 5.315537 4.328499 2.200283 8 N 2.535986 5.257351 7.383719 2.722883 4.282608 9 N 9.371422 12.658268 12.895361 8.880682 9.974804 10 C 7.077980 5.916867 5.977688 3.930523 2.072271 11 C 6.531784 4.093468 4.964208 3.650111 1.344747 12 C 4.021618 3.069900 5.795726 2.418606 1.437959 13 C 3.997576 2.918628 4.892205 1.396561 2.466252 14 C 2.840875 3.028088 5.934010 2.441802 3.826948 15 C 3.735220 3.832891 5.713043 2.951218 5.027655 16 C 1.728226 4.242071 7.185351 2.921496 4.208017 17 C 1.725960 6.354986 9.523899 4.934624 5.796562 18 C 2.544346 6.352423 8.734627 4.011441 5.203910 19 C 8.204227 11.541776 12.019939 7.847904 8.972882 20 C 3.980747 7.614906 9.369394 4.651636 5.877590 21 C 4.714534 8.705524 10.694417 5.954860 6.829375 22 C 6.093045 9.927494 11.453202 6.832021 7.733572 23 C 6.770052 10.181362 11.009096 6.633106 7.801500 24 C 6.277407 9.257947 9.716440 5.481770 6.970883 25 C 4.955444 7.948026 8.833566 4.364298 5.966918 26 C 5.244742 2.383501 3.647314 2.345961 2.985608 27 C 6.411533 3.634197 2.369048 2.615035 3.570212 28 C 7.610882 4.089845 1.351212 4.010179 4.592124 29 C 7.860365 3.609205 2.367883 4.925219 5.088976 30 C 6.942884 2.332015 3.626040 4.782062 4.693013 31 C 5.602903 1.346116 4.095529 3.684214 3.690996 32 H 7.846106 6.994243 6.629599 4.662692 3.117151 33 H 6.751512 3.478955 4.685139 4.123975 2.141299 34 H 4.108084 4.802419 5.712853 0.957653 3.101704 35 H 2.853532 2.305025 6.272689 3.346148 4.108160 36 H 2.472364 7.276271 10.607274 5.998409 6.715270 37 H 4.450900 8.721646 11.235340 6.458617 7.062745 38 H 6.808754 10.799997 12.492918 7.852972 8.569527 39 H 7.097138 9.690481 9.538725 5.677500 7.323799 40 H 4.875406 7.317832 7.851346 3.538245 5.513225 41 H 6.536124 4.526815 2.617733 2.203442 3.649166 42 H 8.905384 4.496888 2.603987 5.969182 6.053218 43 H 7.395510 2.540314 4.520585 5.754919 5.443511 44 H 4.123094 2.374674 6.098509 3.347751 2.069826 45 H 3.409994 3.879369 6.741525 2.740206 2.030403 46 H 4.208353 4.671521 5.591698 2.603852 5.123623 47 H 3.518701 4.412827 6.697453 3.937150 5.937165 48 H 4.639863 3.499235 5.007275 3.337749 5.243917 6 7 8 9 10 6 N 0.000000 7 N 2.266508 0.000000 8 N 4.317864 6.290767 0.000000 9 N 8.940338 10.920968 7.629601 0.000000 10 C 1.310875 1.370269 5.572839 9.595405 0.000000 11 C 2.197074 1.336222 5.540876 11.078188 2.092369 12 C 2.410036 3.601955 3.321318 9.946447 3.449347 13 C 3.263136 4.328106 2.914247 9.898790 4.217204 14 C 4.568104 5.840206 2.441642 9.995738 5.660797 15 C 5.689508 6.834336 3.126563 10.269771 6.687854 16 C 4.621848 6.349598 1.288546 8.882584 5.873228 17 C 5.837544 7.904442 2.302425 7.789131 7.144832 18 C 5.048733 7.192554 1.374992 6.872985 6.324563 19 C 7.999705 10.055730 6.480120 1.169033 8.748864 20 C 5.396113 7.626049 2.450305 5.411522 6.566782 21 C 6.245280 8.511084 3.718604 4.859870 7.373769 22 C 6.966420 9.200535 4.867243 3.534308 7.964892 23 C 6.935651 9.081425 5.075116 2.607128 7.818925 24 C 6.167984 8.243928 4.226754 3.528692 7.048449 25 C 5.354736 7.482062 2.847255 4.851371 6.387608 26 C 4.007777 4.265461 4.378009 11.209279 4.594414 27 C 4.332214 4.237894 5.130449 11.309565 4.628728 28 C 5.421016 4.795882 6.497673 12.611366 5.477552 29 C 6.133022 5.332794 7.173385 13.731642 6.204487 30 C 5.905648 5.348709 6.655605 13.651253 6.175219 31 C 4.921280 4.845885 5.329355 12.464332 5.431444 32 H 2.097393 2.157723 6.181758 9.227671 1.084303 33 H 3.230203 2.167341 6.046851 12.045008 3.159361 34 H 3.091379 4.798120 1.920871 8.050194 4.158279 35 H 5.052622 6.114998 3.290500 10.909922 6.103725 36 H 6.692099 8.793851 3.350515 7.759047 7.986496 37 H 6.584415 8.835861 4.060077 5.670364 7.753087 38 H 7.774260 9.997988 5.834069 3.513849 8.740521 39 H 6.475921 8.396832 4.868772 3.503056 7.219632 40 H 5.017445 7.005714 2.492876 5.664972 6.020571 41 H 4.082524 4.232788 4.863703 10.463287 4.363848 42 H 7.075110 6.044450 8.251182 14.718865 7.021823 43 H 6.716807 6.071023 7.424029 14.584791 6.976428 44 H 3.236414 3.991534 4.054587 10.904746 4.114126 45 H 2.487393 4.195992 2.733388 9.173261 3.723787 46 H 5.561407 6.809931 2.925541 9.500493 6.525678 47 H 6.585928 7.838733 3.444771 10.485498 7.652515 48 H 6.049155 6.846957 4.128042 11.201724 6.904117 11 12 13 14 15 11 C 0.000000 12 C 2.513106 0.000000 13 C 3.289179 1.552924 0.000000 14 C 4.737195 2.549452 1.568956 0.000000 15 C 5.802464 3.923309 2.567849 1.533859 0.000000 16 C 5.377129 2.940938 2.496679 1.491514 2.469234 17 C 7.103121 4.705489 4.767738 3.910940 4.686160 18 C 6.528186 4.302726 4.203238 3.646677 4.322931 19 C 10.121326 8.865110 8.815214 8.863823 9.172697 20 C 7.192082 5.262462 5.187800 4.888173 5.422533 21 C 8.152321 6.276233 6.419639 6.106486 6.730265 22 C 9.011392 7.359479 7.481439 7.300958 7.832809 23 C 9.009696 7.568321 7.512673 7.483034 7.845675 24 C 8.138325 6.740637 6.481679 6.519712 6.751657 25 C 7.190995 5.551998 5.239906 5.164202 5.454230 26 C 3.177961 2.506667 1.525541 2.546896 3.029995 27 C 3.484890 3.546626 2.524110 3.643514 3.726536 28 C 4.142377 4.693548 3.812406 4.812416 4.752315 29 C 4.510035 5.055361 4.354417 5.162148 5.187391 30 C 4.270227 4.385203 3.855690 4.452122 4.706030 31 C 3.623847 3.118799 2.576823 3.144341 3.659092 32 H 3.139194 4.437517 5.147965 6.561174 7.531458 33 H 1.086674 2.854594 3.479313 4.808304 5.812904 34 H 4.186226 2.610130 1.904141 2.514476 3.116429 35 H 4.886995 2.741719 2.161345 1.084536 2.155778 36 H 8.026870 5.662582 5.831151 4.955663 5.697045 37 H 8.396476 6.412145 6.711784 6.283998 7.034648 38 H 9.842599 8.215528 8.446040 8.244956 8.830571 39 H 8.392860 7.216559 6.828216 6.988614 7.071877 40 H 6.667742 5.091540 4.533662 4.523960 4.650144 41 H 3.730339 3.771201 2.706768 3.878962 3.875886 42 H 5.337749 6.101403 5.439839 6.219334 6.163098 43 H 4.968141 5.076020 4.708615 5.128745 5.416966 44 H 2.746797 1.083037 2.183706 2.833145 4.247072 45 H 3.302935 1.081632 2.176916 2.734219 4.176478 46 H 5.939093 4.209414 2.777310 2.161255 1.091810 47 H 6.771760 4.719756 3.520394 2.175705 1.090509 48 H 5.785613 4.253948 2.835313 2.176065 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.437185 0.000000 18 C 2.225067 1.375842 0.000000 19 C 7.725345 6.631959 5.704081 0.000000 20 C 3.579060 2.538669 1.461825 4.242539 0.000000 21 C 4.710763 3.041506 2.497374 3.736303 1.401564 22 C 5.968292 4.423741 3.773405 2.467003 2.428598 23 C 6.305325 5.218102 4.266011 1.438126 2.804421 24 C 5.504938 4.938757 3.748830 2.467786 2.421200 25 C 4.121809 3.752017 2.468644 3.732936 1.396980 26 C 3.848013 6.213285 5.699259 10.159275 6.671016 27 C 4.860976 7.199566 6.483316 10.331607 7.249705 28 C 6.137514 8.518732 7.856561 11.660117 8.644202 29 C 6.586878 8.987252 8.512862 12.738497 9.457310 30 C 5.878335 8.220682 7.933353 12.601161 9.022979 31 C 4.527711 6.847376 6.578853 11.388506 7.701217 32 H 6.648786 7.715946 6.810062 8.478049 6.830792 33 H 5.668581 7.556986 7.105572 11.060796 7.917750 34 H 2.462542 4.160977 3.127539 6.988030 3.695466 35 H 2.111320 4.275731 4.321329 9.763688 5.671603 36 H 3.501505 1.085003 2.222523 6.640043 2.950746 37 H 4.824312 2.760783 2.726597 4.606495 2.162228 38 H 6.868756 5.101451 4.657691 2.684772 3.419313 39 H 6.143704 5.876824 4.620262 2.684602 3.407597 40 H 3.726740 4.007190 2.660694 4.607539 2.142871 41 H 4.869858 7.076968 6.184560 9.529590 6.758152 42 H 7.658108 10.062993 9.594580 13.745148 10.529261 43 H 6.530165 8.796061 8.648719 13.515746 9.815552 44 H 3.378830 5.098029 4.961252 9.808091 6.059977 45 H 2.531723 3.830074 3.463026 8.074208 4.402686 46 H 2.740335 4.784313 4.136634 8.441693 4.995369 47 H 2.695842 4.533298 4.403115 9.379441 5.559970 48 H 3.425212 5.723571 5.374796 10.124222 6.459346 21 22 23 24 25 21 C 0.000000 22 C 1.391616 0.000000 23 C 2.420960 1.410563 0.000000 24 C 2.793184 2.436097 1.406834 0.000000 25 C 2.413508 2.795229 2.416443 1.385476 0.000000 26 C 7.929379 8.958682 8.902644 7.792971 6.604252 27 C 8.558902 9.443702 9.182580 7.965839 6.917094 28 C 9.955447 10.834095 10.542382 9.303814 8.286918 29 C 10.737913 11.720403 11.555158 10.366184 9.261762 30 C 10.245966 11.336075 11.335902 10.234723 9.031013 31 C 8.900217 10.021209 10.088762 9.039574 7.796256 32 H 7.529709 7.942014 7.697198 6.999835 6.542102 33 H 8.919874 9.861338 9.901799 8.997585 7.970110 34 H 5.000643 5.885527 5.732615 4.626503 3.456260 35 H 6.784181 8.050818 8.359386 7.478136 6.107703 36 H 2.958240 4.282467 5.298058 5.292685 4.287212 37 H 1.087118 2.142133 3.402792 3.879999 3.401646 38 H 2.162641 1.089220 2.166898 3.421226 3.884375 39 H 3.879663 3.418586 2.160144 1.086498 2.152557 40 H 3.391110 3.877636 3.399383 2.142556 1.082460 41 H 8.078455 8.844626 8.453241 7.190741 6.249405 42 H 11.815575 12.783186 12.585865 11.377224 10.299164 43 H 10.996954 12.140548 12.220971 11.161093 9.922254 44 H 7.002651 8.161764 8.484018 7.714449 6.487879 45 H 5.308288 6.423384 6.753465 6.056985 4.870097 46 H 6.364841 7.335793 7.178809 5.991980 4.777950 47 H 6.786630 7.928749 8.037986 7.029373 5.727551 48 H 7.782312 8.866882 8.824175 7.676717 6.414088 26 27 28 29 30 26 C 0.000000 27 C 1.398701 0.000000 28 C 2.421154 1.396729 0.000000 29 C 2.829930 2.437986 1.394423 0.000000 30 C 2.444028 2.792564 2.393353 1.390545 0.000000 31 C 1.402890 2.394430 2.744324 2.401203 1.384770 32 H 5.575940 5.476208 6.295165 7.112524 7.186601 33 H 2.967883 3.360379 3.741048 3.794666 3.441560 34 H 3.175683 3.569669 4.965423 5.852180 5.617200 35 H 2.759035 4.050192 5.032268 5.086314 4.128350 36 H 7.272999 8.279215 9.595247 10.036572 9.227311 37 H 8.236771 9.010582 10.397184 11.066128 10.449196 38 H 9.939036 10.464799 11.856297 12.716417 12.290865 39 H 8.013556 7.997849 9.274704 10.428949 10.441009 40 H 5.793480 6.000331 7.346884 8.362959 8.215061 41 H 2.152441 1.087185 2.162373 3.420486 3.879632 42 H 3.915683 3.414881 2.151761 1.085989 2.167757 43 H 3.411218 3.875037 3.387329 2.159296 1.082911 44 H 2.713861 3.937709 4.879753 4.936560 4.024759 45 H 3.450041 4.456162 5.685388 6.106426 5.415055 46 H 3.350782 3.714360 4.828133 5.527972 5.284905 47 H 4.037028 4.788198 5.739707 6.060322 5.481953 48 H 2.702877 3.261094 4.038031 4.347996 3.936980 31 32 33 34 35 31 C 0.000000 32 H 6.477925 0.000000 33 H 3.005372 4.178014 0.000000 34 H 4.428468 4.787636 4.771592 0.000000 35 H 2.839600 7.078577 4.760710 3.498037 0.000000 36 H 7.853983 8.500275 8.494384 5.199552 5.231892 37 H 9.075928 7.973000 9.109468 5.529016 6.811793 38 H 10.960942 8.665108 10.704260 6.907494 8.935957 39 H 9.328636 7.089259 9.263381 4.927518 8.005420 40 H 7.038418 6.259706 7.390212 2.707314 5.544181 41 H 3.384992 5.065385 3.901301 3.113521 4.525153 42 H 3.396677 7.884238 4.561095 6.906226 6.101405 43 H 2.132543 8.006817 4.021495 6.543888 4.606475 44 H 2.797959 5.150612 2.725356 3.602318 2.588604 45 H 4.102444 4.571724 3.803031 2.532389 3.018146 46 H 4.285349 7.259639 6.103208 2.684553 3.054488 47 H 4.470345 8.489249 6.757210 3.937750 2.525641 48 H 3.121286 7.793282 5.626983 3.768189 2.485553 36 37 38 39 40 36 H 0.000000 37 H 2.352540 0.000000 38 H 4.759460 2.478354 0.000000 39 H 6.304846 4.966439 4.315243 0.000000 40 H 4.742684 4.292095 4.966805 2.479966 0.000000 41 H 8.153835 8.640570 9.884059 7.123554 5.298467 42 H 11.109612 12.151354 13.783498 11.395480 9.381107 43 H 9.756370 11.118997 13.066999 11.417152 9.142440 44 H 5.991353 7.002274 8.968063 8.239471 6.058878 45 H 4.731694 5.380877 7.234581 6.653909 4.589211 46 H 5.804067 6.826923 8.377271 6.198117 3.868905 47 H 5.438784 7.007999 8.883683 7.418405 5.025818 48 H 6.734768 8.093055 9.876114 7.913674 5.544062 41 42 43 44 45 41 H 0.000000 42 H 4.306827 0.000000 43 H 4.962125 2.520477 0.000000 44 H 4.412295 5.934833 4.518130 0.000000 45 H 4.519090 7.162846 6.072891 1.760477 0.000000 46 H 3.555417 6.495568 6.117579 4.765449 4.389690 47 H 4.954162 6.990789 6.063039 4.941381 4.826336 48 H 3.616487 5.256707 4.631010 4.445390 4.741979 46 47 48 46 H 0.000000 47 H 1.774443 0.000000 48 H 1.769729 1.770630 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307047 0.0748792 0.0668680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3139.2218088457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3139.1672085841 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.016478 0.016603 -0.024108 Rot= 1.000000 -0.000650 0.000247 -0.000243 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.23983695 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005298129 -0.000555116 0.006746018 2 9 -0.006098250 0.000568500 0.006661091 3 9 -0.007715768 0.001910241 0.004558045 4 8 0.003773244 0.005238045 -0.013882489 5 7 -0.005263911 0.001267229 -0.006283205 6 7 -0.001170413 -0.008112092 0.011615908 7 7 -0.015695610 -0.010793168 0.003090958 8 7 0.014395658 -0.007380150 0.009566951 9 7 -0.010899567 0.006324240 -0.008460637 10 6 0.007185186 0.011359677 -0.010610082 11 6 0.015162821 0.009240280 -0.000068683 12 6 0.004351126 -0.001200595 -0.004952562 13 6 -0.002684135 -0.000367802 -0.004780562 14 6 0.005174983 0.000158159 -0.004376748 15 6 0.002821814 0.001808047 -0.000485955 16 6 -0.007250823 0.003412943 -0.004046697 17 6 0.001748917 0.000190300 -0.002816771 18 6 -0.007601179 0.002555734 -0.000604900 19 6 0.006607240 -0.003656009 0.004146452 20 6 -0.001347547 0.000426321 0.002862776 21 6 0.003013979 -0.001759996 0.004474598 22 6 0.002415754 -0.001082772 -0.004018070 23 6 -0.001959708 0.000844690 0.001935239 24 6 0.001131391 -0.000942017 0.005801732 25 6 0.003184316 -0.001766011 -0.000454434 26 6 0.000260763 0.000179574 -0.001542910 27 6 0.000694094 0.002319264 -0.005749391 28 6 0.000318387 -0.000757412 0.001639055 29 6 0.006314243 -0.003735415 0.000801562 30 6 0.001352173 0.000068165 -0.001513443 31 6 0.009571179 -0.004844777 -0.001005663 32 1 -0.002151431 -0.000400442 -0.001021986 33 1 0.002507626 -0.001371839 0.003348058 34 1 -0.001822784 -0.007382950 0.015144353 35 1 -0.005599253 0.003465661 -0.001766683 36 1 0.001083844 0.000732227 -0.002870181 37 1 0.000605564 -0.000313846 -0.000441100 38 1 0.000193439 0.000073342 -0.002857469 39 1 -0.000682832 0.000366810 0.000342038 40 1 0.000207596 0.000052513 -0.001696032 41 1 -0.002280241 0.001771572 -0.001538720 42 1 -0.000343580 -0.000168511 0.000832083 43 1 -0.001409617 0.000882593 -0.000358650 44 1 -0.004482992 0.003737780 -0.002066879 45 1 -0.001004032 -0.002075661 0.006448253 46 1 0.000217735 -0.000190291 0.000113905 47 1 -0.001607485 -0.000843869 0.000602364 48 1 0.000076213 0.000746836 -0.000460539 ------------------------------------------------------------------- Cartesian Forces: Max 0.015695610 RMS 0.004930585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016911754 RMS 0.003087924 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 24 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00214 0.00305 0.00479 0.00671 Eigenvalues --- 0.00766 0.00995 0.01172 0.01366 0.01406 Eigenvalues --- 0.01761 0.01855 0.01880 0.02054 0.02067 Eigenvalues --- 0.02099 0.02131 0.02138 0.02173 0.02178 Eigenvalues --- 0.02181 0.02198 0.02208 0.02218 0.02232 Eigenvalues --- 0.02236 0.02245 0.02256 0.02355 0.02449 Eigenvalues --- 0.02478 0.02651 0.03243 0.03510 0.04438 Eigenvalues --- 0.04680 0.04902 0.05340 0.05370 0.05510 Eigenvalues --- 0.05547 0.05775 0.06035 0.06924 0.07302 Eigenvalues --- 0.07407 0.08414 0.08529 0.09535 0.11837 Eigenvalues --- 0.13193 0.15276 0.15710 0.15883 0.15957 Eigenvalues --- 0.15987 0.15994 0.16001 0.16003 0.16011 Eigenvalues --- 0.16015 0.16043 0.16095 0.16619 0.17747 Eigenvalues --- 0.18307 0.19106 0.20128 0.20692 0.22043 Eigenvalues --- 0.22371 0.22827 0.22915 0.23006 0.23551 Eigenvalues --- 0.23843 0.24030 0.24550 0.24720 0.24889 Eigenvalues --- 0.25041 0.25084 0.25523 0.25752 0.26773 Eigenvalues --- 0.27309 0.27912 0.29226 0.29896 0.30911 Eigenvalues --- 0.32826 0.33517 0.34217 0.34280 0.34567 Eigenvalues --- 0.34602 0.34762 0.35080 0.35239 0.35348 Eigenvalues --- 0.35420 0.35453 0.35505 0.35602 0.35660 Eigenvalues --- 0.35749 0.35920 0.36057 0.36353 0.38799 Eigenvalues --- 0.39814 0.40567 0.41276 0.41867 0.42510 Eigenvalues --- 0.43504 0.44304 0.45014 0.45411 0.45563 Eigenvalues --- 0.46623 0.46783 0.47374 0.47682 0.47945 Eigenvalues --- 0.48055 0.48344 0.50745 0.51752 0.52124 Eigenvalues --- 0.52962 0.55010 0.56893 0.57324 0.61369 Eigenvalues --- 0.64397 0.86712 1.27262 RFO step: Lambda=-5.33096396D-03 EMin= 9.51021316D-05 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.02615675 RMS(Int)= 0.00008413 Iteration 2 RMS(Cart)= 0.00019018 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26587 0.00556 0.00000 0.00894 0.00893 3.27481 R2 3.26159 -0.00362 0.00000 -0.00766 -0.00767 3.25393 R3 2.54379 0.00841 0.00000 0.01006 0.01006 2.55385 R4 2.55342 -0.00916 0.00000 -0.00821 -0.00821 2.54521 R5 2.63912 0.00302 0.00000 0.00326 0.00326 2.64237 R6 1.80970 0.01691 0.00000 0.01399 0.01399 1.82369 R7 2.52672 0.00730 0.00000 0.00968 0.00968 2.53639 R8 2.54120 0.00252 0.00000 0.00266 0.00266 2.54386 R9 2.71735 0.00110 0.00000 0.00037 0.00037 2.71772 R10 2.47719 0.00821 0.00000 0.00844 0.00845 2.48564 R11 2.58943 -0.00817 0.00000 -0.01010 -0.01009 2.57934 R12 2.52509 -0.01649 0.00000 -0.01527 -0.01527 2.50983 R13 2.43500 0.01618 0.00000 0.01138 0.01138 2.44638 R14 2.59836 0.00002 0.00000 0.00045 0.00046 2.59882 R15 2.20915 -0.01517 0.00000 -0.00532 -0.00532 2.20383 R16 2.04904 -0.00238 0.00000 -0.00256 -0.00256 2.04647 R17 2.05352 -0.00440 0.00000 -0.00485 -0.00485 2.04867 R18 2.93460 0.00104 0.00000 0.00141 0.00141 2.93601 R19 2.04664 0.00618 0.00000 0.00690 0.00690 2.05354 R20 2.04399 0.00685 0.00000 0.00823 0.00823 2.05222 R21 2.96490 -0.00186 0.00000 -0.00455 -0.00455 2.96035 R22 2.88285 -0.00312 0.00000 -0.00455 -0.00455 2.87830 R23 2.89857 -0.00107 0.00000 -0.00095 -0.00095 2.89763 R24 2.81855 0.00801 0.00000 0.00832 0.00832 2.82688 R25 2.04948 0.00680 0.00000 0.00772 0.00772 2.05719 R26 2.06322 0.00030 0.00000 0.00016 0.00016 2.06338 R27 2.06076 0.00187 0.00000 0.00244 0.00244 2.06320 R28 2.06417 0.00064 0.00000 0.00068 0.00068 2.06485 R29 2.59996 -0.00273 0.00000 -0.00379 -0.00378 2.59618 R30 2.05036 -0.00311 0.00000 -0.00363 -0.00363 2.04673 R31 2.76245 0.00326 0.00000 0.00433 0.00433 2.76678 R32 2.71766 -0.00662 0.00000 -0.00650 -0.00650 2.71117 R33 2.64857 -0.00010 0.00000 0.00046 0.00046 2.64904 R34 2.63991 0.00385 0.00000 0.00406 0.00406 2.64397 R35 2.62977 -0.00533 0.00000 -0.00479 -0.00479 2.62498 R36 2.05435 -0.00080 0.00000 -0.00100 -0.00100 2.05335 R37 2.66558 -0.00698 0.00000 -0.00689 -0.00689 2.65869 R38 2.05833 -0.00286 0.00000 -0.00324 -0.00324 2.05509 R39 2.65853 -0.00508 0.00000 -0.00452 -0.00452 2.65401 R40 2.61817 0.00047 0.00000 0.00101 0.00101 2.61918 R41 2.05318 -0.00085 0.00000 -0.00094 -0.00094 2.05225 R42 2.04555 0.00171 0.00000 0.00194 0.00194 2.04750 R43 2.64316 -0.00362 0.00000 -0.00364 -0.00364 2.63952 R44 2.65108 -0.00705 0.00000 -0.00538 -0.00538 2.64570 R45 2.63944 -0.00787 0.00000 -0.00721 -0.00721 2.63223 R46 2.05448 -0.00327 0.00000 -0.00346 -0.00346 2.05102 R47 2.63508 -0.00598 0.00000 -0.00511 -0.00511 2.62997 R48 2.62775 0.00054 0.00000 0.00089 0.00089 2.62863 R49 2.05222 -0.00089 0.00000 -0.00119 -0.00119 2.05103 R50 2.61684 0.00151 0.00000 0.00135 0.00135 2.61818 R51 2.04640 0.00165 0.00000 0.00184 0.00184 2.04824 A1 1.56647 -0.00055 0.00000 -0.00153 -0.00154 1.56493 A2 1.85822 0.00184 0.00000 0.00089 0.00089 1.85911 A3 1.92018 -0.00126 0.00000 -0.00203 -0.00204 1.91814 A4 2.10346 -0.00026 0.00000 -0.00113 -0.00113 2.10232 A5 2.25341 0.00154 0.00000 0.00329 0.00329 2.25670 A6 1.79756 -0.00698 0.00000 -0.00657 -0.00657 1.79099 A7 1.76728 0.00568 0.00000 0.00697 0.00697 1.77424 A8 1.97696 -0.00446 0.00000 -0.00585 -0.00585 1.97111 A9 2.01413 0.00068 0.00000 0.00038 0.00038 2.01452 A10 2.12868 -0.00073 0.00000 -0.00380 -0.00380 2.12489 A11 2.14034 0.00006 0.00000 0.00342 0.00342 2.14376 A12 1.92528 0.00190 0.00000 0.00136 0.00135 1.92663 A13 2.14847 -0.00076 0.00000 -0.00225 -0.00224 2.14622 A14 2.20939 -0.00113 0.00000 0.00092 0.00092 2.21030 A15 1.93794 0.00115 0.00000 0.00117 0.00117 1.93911 A16 1.91242 -0.00026 0.00000 -0.00015 -0.00015 1.91227 A17 1.85924 -0.00044 0.00000 -0.00022 -0.00021 1.85903 A18 1.93050 -0.00042 0.00000 0.00018 0.00018 1.93068 A19 1.92255 -0.00033 0.00000 -0.00126 -0.00126 1.92129 A20 1.89953 0.00030 0.00000 0.00024 0.00024 1.89977 A21 1.92089 0.00027 0.00000 0.00021 0.00021 1.92110 A22 1.93241 0.00020 0.00000 -0.00164 -0.00164 1.93077 A23 1.86262 0.00128 0.00000 0.00235 0.00235 1.86497 A24 1.91111 0.00039 0.00000 0.00166 0.00166 1.91277 A25 1.90285 -0.00065 0.00000 -0.00158 -0.00158 1.90127 A26 1.93335 -0.00149 0.00000 -0.00102 -0.00102 1.93234 A27 1.94950 -0.00347 0.00000 -0.00587 -0.00587 1.94364 A28 1.90771 0.00286 0.00000 0.00312 0.00312 1.91083 A29 1.87938 0.00044 0.00000 0.00453 0.00453 1.88390 A30 1.90938 0.00093 0.00000 0.00257 0.00258 1.91196 A31 1.91364 0.00076 0.00000 -0.00069 -0.00068 1.91295 A32 1.90357 -0.00151 0.00000 -0.00367 -0.00367 1.89990 A33 1.91374 0.00021 0.00000 0.00101 0.00102 1.91475 A34 1.93504 -0.00043 0.00000 -0.00070 -0.00070 1.93434 A35 1.93365 -0.00078 0.00000 -0.00272 -0.00272 1.93094 A36 1.89891 0.00015 0.00000 0.00043 0.00043 1.89935 A37 1.88923 0.00031 0.00000 0.00111 0.00111 1.89034 A38 1.89229 0.00057 0.00000 0.00094 0.00094 1.89323 A39 1.98295 -0.00191 0.00000 -0.00091 -0.00091 1.98203 A40 2.15869 -0.00289 0.00000 -0.00474 -0.00474 2.15395 A41 2.14155 0.00479 0.00000 0.00565 0.00565 2.14720 A42 1.91482 0.00461 0.00000 0.00503 0.00503 1.91985 A43 2.12041 -0.00283 0.00000 -0.00343 -0.00344 2.11698 A44 2.24741 -0.00177 0.00000 -0.00153 -0.00154 2.24587 A45 1.98352 0.00231 0.00000 0.00324 0.00325 1.98678 A46 2.08479 -0.00064 0.00000 -0.00084 -0.00084 2.08394 A47 2.21476 -0.00167 0.00000 -0.00239 -0.00240 2.21236 A48 2.11901 -0.00031 0.00000 -0.00057 -0.00057 2.11844 A49 2.08413 0.00196 0.00000 0.00209 0.00209 2.08622 A50 2.08004 -0.00164 0.00000 -0.00151 -0.00151 2.07853 A51 2.10827 0.00000 0.00000 -0.00019 -0.00019 2.10808 A52 2.09643 -0.00012 0.00000 -0.00070 -0.00070 2.09573 A53 2.07824 0.00012 0.00000 0.00089 0.00089 2.07913 A54 2.08612 0.00179 0.00000 0.00213 0.00213 2.08825 A55 2.10902 -0.00105 0.00000 -0.00181 -0.00181 2.10722 A56 2.08800 -0.00074 0.00000 -0.00032 -0.00033 2.08767 A57 2.09429 -0.00071 0.00000 -0.00027 -0.00027 2.09402 A58 2.09993 -0.00117 0.00000 -0.00120 -0.00120 2.09873 A59 2.08896 0.00188 0.00000 0.00147 0.00147 2.09043 A60 2.09183 -0.00027 0.00000 0.00011 0.00011 2.09194 A61 2.08612 0.00014 0.00000 0.00068 0.00068 2.08680 A62 2.10523 0.00014 0.00000 -0.00079 -0.00079 2.10444 A63 2.11107 -0.00175 0.00000 -0.00201 -0.00201 2.10906 A64 2.07785 0.00086 0.00000 0.00042 0.00042 2.07826 A65 2.09423 0.00089 0.00000 0.00160 0.00160 2.09583 A66 2.08192 0.00613 0.00000 0.00688 0.00688 2.08880 A67 2.15049 -0.00670 0.00000 -0.00569 -0.00569 2.14480 A68 2.04982 0.00057 0.00000 -0.00119 -0.00119 2.04863 A69 2.09474 0.00024 0.00000 0.00010 0.00010 2.09484 A70 2.08456 -0.00003 0.00000 -0.00011 -0.00011 2.08445 A71 2.10375 -0.00021 0.00000 0.00002 0.00002 2.10377 A72 2.07871 -0.00141 0.00000 -0.00192 -0.00192 2.07678 A73 2.07991 -0.00095 0.00000 -0.00135 -0.00135 2.07856 A74 2.12457 0.00237 0.00000 0.00327 0.00327 2.12784 A75 2.06812 -0.00099 0.00000 -0.00088 -0.00087 2.06725 A76 2.09133 0.00074 0.00000 0.00165 0.00165 2.09298 A77 2.12373 0.00026 0.00000 -0.00078 -0.00078 2.12295 A78 2.09110 -0.00219 0.00000 -0.00407 -0.00407 2.08703 A79 2.11383 0.00151 0.00000 0.00356 0.00356 2.11740 A80 2.07825 0.00068 0.00000 0.00051 0.00051 2.07876 A81 2.09822 -0.00425 0.00000 -0.00547 -0.00547 2.09275 A82 2.04690 0.00424 0.00000 0.00271 0.00271 2.04961 A83 2.13802 0.00001 0.00000 0.00276 0.00276 2.14078 A84 3.15130 -0.00096 0.00000 -0.00558 -0.00558 3.14571 A85 3.14356 0.00009 0.00000 0.00090 0.00090 3.14446 D1 0.00017 -0.00003 0.00000 -0.00092 -0.00092 -0.00075 D2 -3.13836 -0.00011 0.00000 -0.00114 -0.00113 -3.13949 D3 0.00614 0.00008 0.00000 0.00144 0.00143 0.00757 D4 -3.10278 -0.00008 0.00000 -0.00034 -0.00034 -3.10313 D5 1.18773 0.00045 0.00000 0.00144 0.00144 1.18917 D6 -0.92760 -0.00034 0.00000 0.00030 0.00030 -0.92730 D7 -3.03306 0.00056 0.00000 0.00103 0.00103 -3.03204 D8 0.02219 -0.00069 0.00000 -0.00336 -0.00336 0.01883 D9 3.05537 -0.00032 0.00000 -0.00205 -0.00204 3.05333 D10 -0.02637 0.00067 0.00000 0.00374 0.00375 -0.02262 D11 3.12563 0.00019 0.00000 0.00106 0.00106 3.12669 D12 -3.04755 0.00043 0.00000 0.00268 0.00269 -3.04486 D13 0.10446 -0.00005 0.00000 -0.00000 0.00000 0.10446 D14 -1.59120 -0.00006 0.00000 0.00151 0.00151 -1.58969 D15 2.55431 -0.00011 0.00000 0.00060 0.00060 2.55491 D16 0.50224 -0.00008 0.00000 0.00051 0.00051 0.50275 D17 1.41900 0.00017 0.00000 0.00266 0.00265 1.42165 D18 -0.71868 0.00012 0.00000 0.00174 0.00174 -0.71694 D19 -2.77075 0.00014 0.00000 0.00166 0.00166 -2.76910 D20 -0.01146 0.00034 0.00000 0.00184 0.00185 -0.00962 D21 3.12265 0.00031 0.00000 0.00186 0.00186 3.12451 D22 -0.00359 0.00006 0.00000 0.00030 0.00030 -0.00329 D23 -3.13764 0.00009 0.00000 0.00032 0.00032 -3.13733 D24 0.01757 -0.00040 0.00000 -0.00233 -0.00233 0.01524 D25 -3.13488 0.00010 0.00000 0.00045 0.00045 -3.13443 D26 -0.00658 -0.00001 0.00000 0.00017 0.00017 -0.00641 D27 3.13198 0.00006 0.00000 0.00036 0.00036 3.13233 D28 0.01161 0.00007 0.00000 0.00100 0.00100 0.01261 D29 3.13795 0.00009 0.00000 0.00165 0.00164 3.13959 D30 0.87961 0.00007 0.00000 0.00114 0.00114 0.88075 D31 3.00764 0.00075 0.00000 0.00031 0.00031 3.00795 D32 -1.15781 -0.00124 0.00000 -0.00090 -0.00090 -1.15871 D33 3.00677 0.00023 0.00000 0.00188 0.00188 3.00865 D34 -1.14839 0.00091 0.00000 0.00105 0.00105 -1.14734 D35 0.96935 -0.00108 0.00000 -0.00016 -0.00016 0.96919 D36 -1.17573 0.00012 0.00000 0.00148 0.00148 -1.17425 D37 0.95230 0.00080 0.00000 0.00064 0.00065 0.95294 D38 3.07004 -0.00120 0.00000 -0.00056 -0.00056 3.06947 D39 -1.02104 -0.00026 0.00000 0.00022 0.00022 -1.02082 D40 1.09445 0.00059 0.00000 0.00176 0.00175 1.09620 D41 -3.12304 0.00061 0.00000 0.00168 0.00168 -3.12136 D42 3.14105 -0.00098 0.00000 -0.00007 -0.00007 3.14098 D43 -1.02665 -0.00013 0.00000 0.00146 0.00146 -1.02519 D44 1.03904 -0.00011 0.00000 0.00138 0.00139 1.04043 D45 1.04183 0.00052 0.00000 0.00146 0.00146 1.04329 D46 -3.12587 0.00137 0.00000 0.00299 0.00299 -3.12288 D47 -1.06018 0.00139 0.00000 0.00291 0.00292 -1.05726 D48 -0.05321 -0.00013 0.00000 0.00095 0.00095 -0.05226 D49 3.13656 -0.00015 0.00000 0.00092 0.00092 3.13749 D50 2.02098 0.00056 0.00000 0.00167 0.00167 2.02265 D51 -1.07243 0.00053 0.00000 0.00165 0.00165 -1.07079 D52 -2.15807 -0.00031 0.00000 0.00207 0.00207 -2.15600 D53 1.03170 -0.00033 0.00000 0.00205 0.00205 1.03375 D54 0.99808 0.00104 0.00000 0.00011 0.00011 0.99818 D55 3.09517 0.00109 0.00000 0.00087 0.00086 3.09604 D56 -1.08613 0.00101 0.00000 -0.00022 -0.00022 -1.08635 D57 -1.11644 -0.00093 0.00000 -0.00173 -0.00173 -1.11817 D58 0.98066 -0.00087 0.00000 -0.00098 -0.00098 0.97968 D59 3.08254 -0.00096 0.00000 -0.00206 -0.00206 3.08048 D60 3.07992 -0.00011 0.00000 0.00160 0.00161 3.08153 D61 -1.10616 -0.00005 0.00000 0.00236 0.00236 -1.10380 D62 0.99572 -0.00014 0.00000 0.00127 0.00128 0.99700 D63 2.32208 0.00106 0.00000 0.00598 0.00598 2.32806 D64 -0.81617 0.00098 0.00000 0.00577 0.00576 -0.81041 D65 -1.82146 -0.00081 0.00000 0.00237 0.00237 -1.81909 D66 1.32348 -0.00089 0.00000 0.00215 0.00215 1.32563 D67 0.27155 -0.00024 0.00000 0.00086 0.00086 0.27241 D68 -2.86670 -0.00032 0.00000 0.00064 0.00064 -2.86606 D69 -0.01106 -0.00015 0.00000 -0.00172 -0.00172 -0.01279 D70 -3.13604 -0.00018 0.00000 -0.00245 -0.00245 -3.13849 D71 3.09479 0.00002 0.00000 0.00019 0.00019 3.09498 D72 -0.03019 -0.00001 0.00000 -0.00054 -0.00054 -0.03072 D73 2.84159 -0.00001 0.00000 0.00269 0.00269 2.84428 D74 -0.30233 0.00002 0.00000 0.00375 0.00375 -0.29857 D75 -0.31749 0.00005 0.00000 0.00349 0.00349 -0.31400 D76 2.82179 0.00008 0.00000 0.00455 0.00455 2.82634 D77 3.12610 0.00003 0.00000 0.00093 0.00093 3.12703 D78 -0.04005 0.00005 0.00000 0.00122 0.00122 -0.03883 D79 -0.01318 -0.00001 0.00000 -0.00013 -0.00013 -0.01331 D80 3.10385 0.00001 0.00000 0.00016 0.00016 3.10402 D81 -3.12729 -0.00009 0.00000 -0.00180 -0.00180 -3.12909 D82 0.00439 -0.00001 0.00000 -0.00048 -0.00048 0.00391 D83 0.01204 -0.00006 0.00000 -0.00076 -0.00076 0.01128 D84 -3.13947 0.00002 0.00000 0.00056 0.00056 -3.13891 D85 0.00483 0.00007 0.00000 0.00086 0.00086 0.00569 D86 3.13661 0.00001 0.00000 0.00028 0.00028 3.13689 D87 -3.11246 0.00005 0.00000 0.00059 0.00059 -3.11186 D88 0.01933 0.00000 0.00000 0.00001 0.00001 0.01933 D89 -3.13922 -0.00007 0.00000 -0.00109 -0.00110 -3.14031 D90 0.00478 -0.00003 0.00000 -0.00069 -0.00070 0.00409 D91 0.01206 -0.00001 0.00000 -0.00051 -0.00051 0.01156 D92 -3.12712 0.00002 0.00000 -0.00011 -0.00011 -3.12723 D93 3.13807 0.00002 0.00000 0.00023 0.00023 3.13831 D94 -0.00097 0.00001 0.00000 0.00006 0.00006 -0.00091 D95 -0.00594 -0.00001 0.00000 -0.00017 -0.00017 -0.00611 D96 3.13821 -0.00002 0.00000 -0.00034 -0.00034 3.13787 D97 -0.00255 0.00005 0.00000 0.00089 0.00089 -0.00165 D98 -3.13413 -0.00003 0.00000 -0.00043 -0.00043 -3.13456 D99 3.13646 0.00006 0.00000 0.00107 0.00107 3.13753 D100 0.00488 -0.00002 0.00000 -0.00025 -0.00025 0.00462 D101 -3.09497 0.00011 0.00000 -0.00052 -0.00053 -3.09549 D102 0.02885 0.00016 0.00000 0.00041 0.00041 0.02925 D103 0.00120 -0.00008 0.00000 -0.00064 -0.00064 0.00056 D104 3.12502 -0.00003 0.00000 0.00029 0.00029 3.12531 D105 -0.03897 0.00023 0.00000 0.00135 0.00135 -0.03762 D106 3.09273 0.00017 0.00000 0.00019 0.00019 3.09293 D107 -3.13320 0.00006 0.00000 0.00111 0.00111 -3.13209 D108 -0.00151 0.00000 0.00000 -0.00004 -0.00004 -0.00155 D109 3.13844 0.00010 0.00000 0.00099 0.00099 3.13943 D110 0.00069 0.00009 0.00000 0.00070 0.00070 0.00139 D111 0.01482 0.00005 0.00000 0.00005 0.00005 0.01487 D112 -3.12293 0.00004 0.00000 -0.00024 -0.00024 -3.12317 D113 -3.14007 -0.00001 0.00000 -0.00033 -0.00033 -3.14040 D114 0.00028 -0.00004 0.00000 -0.00065 -0.00065 -0.00037 D115 -0.00232 -0.00000 0.00000 -0.00005 -0.00005 -0.00236 D116 3.13803 -0.00003 0.00000 -0.00036 -0.00036 3.13767 D117 0.00201 -0.00008 0.00000 -0.00065 -0.00065 0.00136 D118 -3.14081 -0.00003 0.00000 -0.00040 -0.00040 -3.14120 D119 -3.13832 -0.00005 0.00000 -0.00032 -0.00032 -3.13864 D120 0.00205 0.00000 0.00000 -0.00007 -0.00007 0.00198 D121 3.13186 -0.00002 0.00000 -0.00047 -0.00047 3.13139 D122 -0.00012 0.00008 0.00000 0.00070 0.00070 0.00058 D123 -0.00854 -0.00007 0.00000 -0.00072 -0.00072 -0.00925 D124 -3.14051 0.00003 0.00000 0.00045 0.00045 -3.14005 Item Value Threshold Converged? Maximum Force 0.016912 0.000002 NO RMS Force 0.003088 0.000001 NO Maximum Displacement 0.107351 0.000006 NO RMS Displacement 0.026132 0.000004 NO Predicted change in Energy=-8.650393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.008173 7.985972 6.689332 2 9 0 -2.065726 10.762302 2.758867 3 9 0 2.489948 9.516318 0.068149 4 8 0 1.029874 8.408194 4.482896 5 7 0 1.064497 11.123256 5.129559 6 7 0 2.016626 10.831294 6.029400 7 7 0 2.777644 12.367628 4.547788 8 7 0 -0.547639 7.378596 6.466882 9 7 0 3.861249 4.308106 11.878678 10 6 0 3.015336 11.598691 5.650177 11 6 0 1.531187 12.023724 4.244410 12 6 0 -0.180578 10.403488 5.126177 13 6 0 -0.108515 9.165533 4.190141 14 6 0 -1.404500 8.302093 4.360341 15 6 0 -1.376145 7.067099 3.451949 16 6 0 -1.533099 7.871154 5.787059 17 6 0 -2.209118 7.319130 8.061114 18 6 0 -0.893236 7.063554 7.760165 19 6 0 3.052930 4.784230 11.185865 20 6 0 0.115453 6.493212 8.655090 21 6 0 -0.064931 6.481732 10.045198 22 6 0 0.892349 5.921916 10.881715 23 6 0 2.060294 5.365695 10.328598 24 6 0 2.250853 5.385387 8.937281 25 6 0 1.284855 5.945671 8.116332 26 6 0 0.036210 9.642040 2.750720 27 6 0 1.197292 9.339711 2.035551 28 6 0 1.361041 9.818391 0.737760 29 6 0 0.394327 10.602552 0.115316 30 6 0 -0.765699 10.907528 0.819766 31 6 0 -0.927747 10.429801 2.110144 32 1 0 3.955551 11.617147 6.187235 33 1 0 0.939880 12.398446 3.416622 34 1 0 0.887949 8.026422 5.357790 35 1 0 -2.258971 8.925469 4.102712 36 1 0 -2.741806 7.127696 8.984515 37 1 0 -0.950634 6.933858 10.483132 38 1 0 0.753611 5.917337 11.960325 39 1 0 3.155246 4.958207 8.514208 40 1 0 1.425160 5.956938 7.042026 41 1 0 1.973292 8.744027 2.505634 42 1 0 0.557174 10.961346 -0.895997 43 1 0 -1.548883 11.514138 0.379940 44 1 0 -0.984257 11.068037 4.820621 45 1 0 -0.357034 10.087104 6.149962 46 1 0 -0.486442 6.471910 3.667382 47 1 0 -2.261215 6.447883 3.610842 48 1 0 -1.344838 7.363050 2.400589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903547 0.000000 3 F 8.741359 5.435678 0.000000 4 O 4.620872 4.254038 4.780140 0.000000 5 N 5.372345 3.943192 5.498367 2.791225 0.000000 6 N 5.812054 5.231323 6.122884 3.039206 1.342201 7 N 7.567087 5.406990 5.317886 4.328514 2.195858 8 N 2.544134 5.244371 7.398688 2.735841 4.290676 9 N 9.361889 12.647396 12.980545 8.917679 9.990931 10 C 7.100299 5.905625 5.980916 3.934956 2.074332 11 C 6.548807 4.090941 4.964622 3.657903 1.346154 12 C 4.035236 3.047406 5.788129 2.420786 1.438155 13 C 4.005663 2.903255 4.885272 1.398284 2.468025 14 C 2.845330 3.009081 5.921484 2.439765 3.827088 15 C 3.740119 3.822356 5.691700 2.941142 5.022303 16 C 1.732953 4.220471 7.183133 2.925420 4.213785 17 C 1.721903 6.323750 9.528712 4.947806 5.812224 18 C 2.543717 6.329964 8.753805 4.030745 5.218620 19 C 8.197983 11.530493 12.096000 7.883886 8.989769 20 C 3.981152 7.599218 9.408132 4.680868 5.896385 21 C 4.710333 8.684300 10.736742 5.987408 6.854404 22 C 6.086910 9.907583 11.506749 6.866250 7.756989 23 C 6.767530 10.170950 11.076511 6.670142 7.821198 24 C 6.282807 9.258340 9.786892 5.519937 6.987799 25 C 4.962786 7.945360 8.886789 4.396691 5.981368 26 C 5.246284 2.381845 3.637695 2.347376 2.985004 27 C 6.416871 3.632387 2.360682 2.623976 3.573731 28 C 7.607168 4.088835 1.346870 4.015516 4.591134 29 C 7.851190 3.614656 2.360880 4.928983 5.085557 30 C 6.929358 2.339076 3.619341 4.784274 4.687267 31 C 5.591909 1.351441 4.084707 3.680914 3.683312 32 H 7.869624 6.981421 6.633603 4.664948 3.117819 33 H 6.765181 3.484720 4.682056 4.131241 2.139109 34 H 4.117573 4.792038 5.724202 0.965056 3.110248 35 H 2.852116 2.284123 6.259315 3.350913 4.114623 36 H 2.464843 7.240589 10.610294 6.010808 6.731502 37 H 4.442221 8.692795 11.268478 6.488368 7.090315 38 H 6.798061 10.774469 12.545573 7.886231 8.594045 39 H 7.105298 9.698970 9.620546 5.715863 7.337228 40 H 4.888334 7.322790 7.901767 3.565677 5.520729 41 H 6.549273 4.522303 2.608582 2.216390 3.656723 42 H 8.893917 4.503027 2.598711 5.972815 6.049043 43 H 7.374681 2.547877 4.516709 5.755965 5.435203 44 H 4.133696 2.348165 6.088015 3.353439 2.072652 45 H 3.425524 3.856818 6.739403 2.742511 2.033614 46 H 4.217072 4.661223 5.575105 2.591037 5.116483 47 H 3.521472 4.402078 6.673793 3.928685 5.935148 48 H 4.641987 3.493273 4.978194 3.326798 5.233672 6 7 8 9 10 6 N 0.000000 7 N 2.265975 0.000000 8 N 4.322959 6.295306 0.000000 9 N 8.953696 10.948610 7.625860 0.000000 10 C 1.315344 1.364927 5.583100 9.626132 0.000000 11 C 2.200848 1.328143 5.553208 11.101442 2.087950 12 C 2.413822 3.597702 3.328993 9.954211 3.452094 13 C 3.267088 4.325650 2.927375 9.923066 4.220239 14 C 4.570199 5.835584 2.454501 10.010267 5.662701 15 C 5.685360 6.822788 3.142176 10.298160 6.682263 16 C 4.628359 6.351108 1.294567 8.882686 5.882306 17 C 5.858334 7.918244 2.303394 7.777495 7.170926 18 C 5.065443 7.206104 1.375234 6.867297 6.347949 19 C 8.014365 10.082052 6.477934 1.166218 8.779643 20 C 5.415502 7.646303 2.451907 5.403443 6.595812 21 C 6.275206 8.540815 3.720445 4.847803 7.415357 22 C 6.993637 9.231478 4.866851 3.523164 8.006363 23 C 6.953977 9.108207 5.076016 2.600900 7.851749 24 C 6.178070 8.264191 4.231703 3.522176 7.070688 25 C 5.362844 7.496964 2.851665 4.845067 6.405710 26 C 4.010749 4.263067 4.390207 11.242837 4.594619 27 C 4.341308 4.239944 5.150481 11.371055 4.633983 28 C 5.427450 4.798092 6.512949 12.678105 5.480694 29 C 6.136820 5.333151 7.184955 13.784639 6.204568 30 C 5.906558 5.346524 6.662645 13.684318 6.173071 31 C 4.918444 4.840166 5.332495 12.483345 5.426421 32 H 2.098072 2.153711 6.190496 9.264098 1.082947 33 H 3.231401 2.158208 6.059347 12.066250 3.152125 34 H 3.097141 4.803450 1.926312 8.073932 4.168018 35 H 5.062116 6.116702 3.303146 10.919834 6.112207 36 H 6.715059 8.809413 3.348998 7.741227 8.015752 37 H 6.620452 8.868722 4.060845 5.656530 7.800452 38 H 7.805002 10.032382 5.831505 3.500529 8.786988 39 H 6.477954 8.412764 4.874545 3.498676 7.233137 40 H 5.013441 7.010520 2.498767 5.660953 6.024556 41 H 4.095789 4.236491 4.889886 10.540196 4.372998 42 H 7.078703 6.045073 8.262487 14.777511 7.021479 43 H 6.715320 6.067804 7.426713 14.608813 6.972421 44 H 3.243839 3.989396 4.063593 10.908335 4.119042 45 H 2.490505 4.194516 2.733639 9.165638 3.729284 46 H 5.554162 6.796240 2.943302 9.539908 6.517501 47 H 6.585107 7.830157 3.458256 10.508108 7.650601 48 H 6.041227 6.830163 4.143731 11.237001 6.892866 11 12 13 14 15 11 C 0.000000 12 C 2.516509 0.000000 13 C 3.295577 1.553670 0.000000 14 C 4.741543 2.549579 1.566548 0.000000 15 C 5.800751 3.919683 2.560320 1.533359 0.000000 16 C 5.386414 2.945979 2.501000 1.495918 2.474647 17 C 7.119714 4.716152 4.775581 3.912716 4.690604 18 C 6.545353 4.312880 4.216536 3.654336 4.335197 19 C 10.144445 8.874201 8.839157 8.878728 9.200089 20 C 7.214220 5.275520 5.208381 4.901752 5.443058 21 C 8.179879 6.292083 6.440992 6.117659 6.747804 22 C 9.038474 7.373051 7.503329 7.312256 7.852320 23 C 9.034747 7.580636 7.538114 7.499822 7.873512 24 C 8.161402 6.754088 6.510873 6.543482 6.787646 25 C 7.210769 5.564230 5.265355 5.185829 5.485890 26 C 3.184098 2.503916 1.523133 2.542042 3.019402 27 C 3.492058 3.547128 2.525417 3.640140 3.713965 28 C 4.145966 4.687978 3.808510 4.803172 4.735886 29 C 4.512382 5.047660 4.349950 5.152487 5.173695 30 C 4.271974 4.375112 3.850437 4.442075 4.695736 31 C 3.625195 3.107316 2.568249 3.133340 3.648187 32 H 3.133276 4.439186 5.149314 6.561804 7.524075 33 H 1.084108 2.856197 3.485569 4.813193 5.812786 34 H 4.199024 2.616455 1.911523 2.515197 3.111053 35 H 4.897403 2.748042 2.165579 1.088619 2.157872 36 H 8.043516 5.672518 5.837210 4.954854 5.698945 37 H 8.425428 6.428708 6.729880 6.290202 7.045307 38 H 9.870559 8.228234 8.465802 8.252531 8.845919 39 H 8.413696 7.228939 6.859394 7.016229 7.113888 40 H 6.681601 5.101047 4.558562 4.549523 4.687048 41 H 3.738343 3.776270 2.710932 3.878752 3.863461 42 H 5.338645 6.092788 5.434784 6.208774 6.148782 43 H 4.967961 5.062862 4.701940 5.116803 5.407702 44 H 2.751875 1.086688 2.187225 2.835297 4.246686 45 H 3.308626 1.085988 2.179898 2.736091 4.175918 46 H 5.935186 4.204634 2.769785 2.161618 1.091894 47 H 6.773014 4.719333 3.515014 2.175730 1.091798 48 H 5.778674 4.246010 2.824878 2.173934 1.092669 16 17 18 19 20 16 C 0.000000 17 C 2.435787 0.000000 18 C 2.225935 1.373840 0.000000 19 C 7.727086 6.624118 5.701137 0.000000 20 C 3.583580 2.537436 1.464116 4.237241 0.000000 21 C 4.713571 3.038974 2.499196 3.728765 1.401809 22 C 5.969744 4.418948 3.773027 2.460680 2.426480 23 C 6.309942 5.213950 4.266488 1.434689 2.802558 24 C 5.515544 4.939471 3.753284 2.461878 2.422156 25 C 4.132053 3.754636 2.473984 3.727877 1.399129 26 C 3.849431 6.215922 5.710253 10.190710 6.692008 27 C 4.866776 7.210672 6.505568 10.388650 7.286373 28 C 6.137035 8.521963 7.873059 11.720416 8.677120 29 C 6.583629 8.983011 8.522091 12.785854 9.481148 30 C 5.872178 8.209579 7.934831 12.630626 9.036311 31 C 4.520269 6.836098 6.576895 11.405567 7.708522 32 H 6.657167 7.745161 6.835207 8.514093 6.862315 33 H 5.677232 7.568814 7.119533 11.081623 7.936813 34 H 2.463707 4.171337 3.141837 7.011805 3.717482 35 H 2.115537 4.272207 4.325381 9.774313 5.681365 36 H 3.498203 1.083084 2.218188 6.626970 2.945338 37 H 4.823991 2.756518 2.726659 4.598180 2.161585 38 H 6.866998 5.093784 4.654811 2.677796 3.415181 39 H 6.156556 5.878406 4.625070 2.679270 3.408288 40 H 3.740382 4.012741 2.667449 4.603942 2.145903 41 H 4.881028 7.098327 6.216998 9.601667 6.806874 42 H 7.653872 10.057233 9.603416 13.796990 10.553795 43 H 6.519856 8.776927 8.643223 13.536482 9.821294 44 H 3.384566 5.104447 4.968409 9.813329 6.069723 45 H 2.534810 3.839843 3.467293 8.068992 4.406242 46 H 2.747072 4.794818 4.155285 8.479564 5.023939 47 H 2.700328 4.535053 4.412176 9.401534 5.576293 48 H 3.429547 5.726295 5.386901 10.157349 6.481347 21 22 23 24 25 21 C 0.000000 22 C 1.389079 0.000000 23 C 2.417114 1.406918 0.000000 24 C 2.791471 2.431917 1.404444 0.000000 25 C 2.414499 2.793201 2.414912 1.386012 0.000000 26 C 7.950294 8.982504 8.933547 7.829257 6.634157 27 C 8.597424 9.488359 9.236461 8.023750 6.964415 28 C 9.989749 10.876673 10.597152 9.363516 8.333492 29 C 10.760791 11.750393 11.597898 10.415976 9.300313 30 C 10.256088 11.351136 11.362924 10.270720 9.058956 31 C 8.904874 10.028671 10.105273 9.064183 7.815198 32 H 7.577641 7.991058 7.734568 7.021651 6.558939 33 H 8.941765 9.883082 9.924229 9.021048 7.990280 34 H 5.026514 5.911237 5.758715 4.652454 3.478019 35 H 6.789609 8.056490 8.371959 7.499583 6.127564 36 H 2.950928 4.273214 5.288797 5.288148 4.285431 37 H 1.086588 2.139972 3.398339 3.877749 3.402304 38 H 2.157838 1.087506 2.162005 3.415187 3.880633 39 H 3.877448 3.413873 2.158003 1.086002 2.152151 40 H 3.393350 3.876639 3.399194 2.144862 1.083488 41 H 8.131258 8.904577 8.521705 7.261101 6.307509 42 H 11.839075 12.814941 12.631793 11.430364 10.339661 43 H 10.997474 12.145775 12.239498 11.190517 9.944328 44 H 7.012528 8.169521 8.492574 7.726923 6.499940 45 H 5.315721 6.426448 6.752494 6.056101 4.869689 46 H 6.391737 7.365471 7.216743 6.036982 4.817424 47 H 6.798951 7.942745 8.060696 7.061063 5.755542 48 H 7.800957 8.888835 8.856505 7.718063 6.449338 26 27 28 29 30 26 C 0.000000 27 C 1.396775 0.000000 28 C 2.416255 1.392914 0.000000 29 C 2.827753 2.434506 1.391719 0.000000 30 C 2.443994 2.790970 2.390809 1.391013 0.000000 31 C 1.400043 2.389488 2.737848 2.399387 1.385482 32 H 5.574218 5.480072 6.297919 7.111956 7.183556 33 H 2.976209 3.365929 3.743042 3.797563 3.446085 34 H 3.183157 3.585763 4.977916 5.862050 5.623966 35 H 2.758480 4.048519 5.022419 5.074635 4.115356 36 H 7.273203 8.288402 9.595944 10.028590 9.211691 37 H 8.252170 9.042309 10.422891 11.079704 10.450116 38 H 9.960165 10.507647 11.896771 12.743020 12.301316 39 H 8.055089 8.062516 9.344180 10.489170 10.486786 40 H 5.824471 6.046476 7.393152 8.403788 8.247711 41 H 2.149135 1.085354 2.157426 3.414801 3.876204 42 H 3.912866 3.410780 2.149816 1.085360 2.167194 43 H 3.411433 3.874359 3.386924 2.162656 1.083882 44 H 2.712805 3.937370 4.871529 4.925146 4.010034 45 H 3.450734 4.461267 5.684709 6.103047 5.408428 46 H 3.341131 3.704338 4.816099 5.518616 5.278410 47 H 4.027482 4.775509 5.721509 6.044160 5.469471 48 H 2.687691 3.240813 4.014409 4.329149 3.923994 31 32 33 34 35 31 C 0.000000 32 H 6.471403 0.000000 33 H 3.011724 4.169051 0.000000 34 H 4.429468 4.794942 4.783871 0.000000 35 H 2.829399 7.085947 4.771261 3.505226 0.000000 36 H 7.839112 8.534315 8.505118 5.209218 5.224664 37 H 9.073537 8.028610 9.130790 5.553667 6.810875 38 H 10.964277 8.721745 10.725406 6.932515 8.936811 39 H 9.360620 7.099068 9.287108 4.951520 8.032074 40 H 7.061596 6.258715 7.407568 2.721766 5.569970 41 H 3.378502 5.073298 3.905460 3.134919 4.527210 42 H 3.394762 7.883604 4.561842 6.916143 6.087902 43 H 2.134292 8.002130 4.024598 6.548382 4.589604 44 H 2.785180 5.154693 2.728279 3.611804 2.594395 45 H 4.094299 4.576113 3.807287 2.534547 3.026217 46 H 4.276055 7.249443 6.100910 2.676366 3.057994 47 H 4.459361 8.485710 6.759728 3.932028 2.525940 48 H 3.108583 7.780113 5.622052 3.764364 2.484757 36 37 38 39 40 36 H 0.000000 37 H 2.343443 0.000000 38 H 4.747458 2.473836 0.000000 39 H 6.301039 4.963679 4.308539 0.000000 40 H 4.744211 4.294180 4.964093 2.481528 0.000000 41 H 8.174384 8.687148 9.943288 7.199473 5.352304 42 H 11.099758 12.164651 13.811793 11.460349 9.423890 43 H 9.731528 11.109067 13.066407 11.457547 9.171194 44 H 5.996105 7.011177 8.973587 8.252763 6.071512 45 H 4.741299 5.391817 7.237458 6.650665 4.585876 46 H 5.812798 6.847140 8.403463 6.248593 3.912498 47 H 5.437782 7.013000 8.892948 7.456553 5.059981 48 H 6.734611 8.103525 9.893540 7.963063 5.585067 41 42 43 44 45 41 H 0.000000 42 H 4.300347 0.000000 43 H 4.959618 2.523702 0.000000 44 H 4.416705 5.921749 4.498606 0.000000 45 H 4.529393 7.158604 6.062185 1.767141 0.000000 46 H 3.544357 6.486031 6.112293 4.764679 4.387434 47 H 4.942147 6.973253 6.050875 4.943684 4.828764 48 H 3.595569 5.237638 4.621276 4.439989 4.738568 46 47 48 46 H 0.000000 47 H 1.775836 0.000000 48 H 1.770802 1.772566 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322489 0.0745060 0.0665304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.9068064362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3137.8523005204 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.83D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.007824 -0.006562 0.009827 Rot= 1.000000 0.000260 -0.000112 0.000122 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24167462 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002988118 -0.000375120 0.003747114 2 9 -0.003162979 0.000192528 0.003773641 3 9 -0.004344742 0.001063087 0.002644287 4 8 0.002120304 0.002878217 -0.007664717 5 7 -0.002880168 0.000598599 -0.003449371 6 7 -0.000642975 -0.004426951 0.006528187 7 7 -0.008979403 -0.006245532 0.001779142 8 7 0.007988079 -0.004097019 0.005331087 9 7 -0.006110697 0.003559686 -0.004941273 10 6 0.003835959 0.006403586 -0.006114150 11 6 0.008753869 0.005345254 0.000081160 12 6 0.002495634 -0.000595751 -0.002833452 13 6 -0.001533418 -0.000245536 -0.002716042 14 6 0.002849596 0.000162541 -0.002428794 15 6 0.001555067 0.000988101 -0.000251402 16 6 -0.004007071 0.001926581 -0.002229770 17 6 0.001016466 0.000187854 -0.001707390 18 6 -0.004186241 0.001347659 -0.000285891 19 6 0.003631269 -0.002035152 0.002437965 20 6 -0.000741408 0.000205751 0.001595134 21 6 0.001712979 -0.001000775 0.002491947 22 6 0.001432317 -0.000611812 -0.002299607 23 6 -0.001098918 0.000468672 0.001072477 24 6 0.000559526 -0.000509109 0.003320542 25 6 0.001761717 -0.000978538 -0.000188473 26 6 0.000021953 0.000181236 -0.000905442 27 6 0.000409392 0.001323451 -0.003286909 28 6 0.000289789 -0.000477109 0.000953954 29 6 0.003555075 -0.002124928 0.000385268 30 6 0.000671928 0.000052959 -0.000770041 31 6 0.005208170 -0.002630812 -0.000607756 32 1 -0.001246714 -0.000231120 -0.000580824 33 1 0.001414899 -0.000754380 0.001848066 34 1 -0.000936133 -0.004160977 0.008412316 35 1 -0.003158186 0.001907108 -0.000954845 36 1 0.000588938 0.000422161 -0.001575140 37 1 0.000340509 -0.000170506 -0.000234722 38 1 0.000126607 0.000045125 -0.001612498 39 1 -0.000396897 0.000209682 0.000193492 40 1 0.000135189 0.000032150 -0.000937145 41 1 -0.001301573 0.001005089 -0.000848314 42 1 -0.000179977 -0.000089094 0.000435636 43 1 -0.000780305 0.000478582 -0.000169744 44 1 -0.002561405 0.002092306 -0.001155118 45 1 -0.000524609 -0.001169442 0.003599315 46 1 0.000128121 -0.000116352 0.000058027 47 1 -0.000876317 -0.000466153 0.000319263 48 1 0.000034904 0.000434203 -0.000259194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008979403 RMS 0.002770067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009543142 RMS 0.001745166 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 24 DE= 8.66D-04 DEPred=-8.65D-04 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.24D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.06255164 RMS(Int)= 0.00043867 Iteration 2 RMS(Cart)= 0.00097268 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27481 0.00306 0.00000 0.01601 0.01600 3.29080 R2 3.25393 -0.00208 0.00000 -0.01092 -0.01092 3.24300 R3 2.55385 0.00452 0.00000 0.02369 0.02369 2.57755 R4 2.54521 -0.00519 0.00000 -0.02722 -0.02722 2.51800 R5 2.64237 0.00182 0.00000 0.00951 0.00951 2.65189 R6 1.82369 0.00941 0.00000 0.04930 0.04930 1.87299 R7 2.53639 0.00395 0.00000 0.02072 0.02072 2.55711 R8 2.54386 0.00145 0.00000 0.00757 0.00755 2.55142 R9 2.71772 0.00057 0.00000 0.00299 0.00299 2.72071 R10 2.48564 0.00450 0.00000 0.02358 0.02360 2.50924 R11 2.57934 -0.00473 0.00000 -0.02478 -0.02477 2.55457 R12 2.50983 -0.00954 0.00000 -0.05000 -0.05002 2.45981 R13 2.44638 0.00901 0.00000 0.04721 0.04720 2.49358 R14 2.59882 0.00002 0.00000 0.00011 0.00012 2.59894 R15 2.20383 -0.00862 0.00000 -0.04518 -0.04518 2.15865 R16 2.04647 -0.00137 0.00000 -0.00720 -0.00720 2.03928 R17 2.04867 -0.00244 0.00000 -0.01280 -0.01280 2.03586 R18 2.93601 0.00064 0.00000 0.00335 0.00335 2.93936 R19 2.05354 0.00350 0.00000 0.01833 0.01833 2.07187 R20 2.05222 0.00382 0.00000 0.02001 0.02001 2.07223 R21 2.96035 -0.00102 0.00000 -0.00536 -0.00536 2.95498 R22 2.87830 -0.00180 0.00000 -0.00943 -0.00943 2.86887 R23 2.89763 -0.00058 0.00000 -0.00306 -0.00306 2.89457 R24 2.82688 0.00440 0.00000 0.02306 0.02306 2.84994 R25 2.05719 0.00380 0.00000 0.01990 0.01990 2.07709 R26 2.06338 0.00018 0.00000 0.00093 0.00093 2.06432 R27 2.06320 0.00102 0.00000 0.00535 0.00535 2.06855 R28 2.06485 0.00037 0.00000 0.00193 0.00193 2.06677 R29 2.59618 -0.00152 0.00000 -0.00795 -0.00793 2.58825 R30 2.04673 -0.00171 0.00000 -0.00894 -0.00894 2.03779 R31 2.76678 0.00179 0.00000 0.00936 0.00936 2.77614 R32 2.71117 -0.00383 0.00000 -0.02006 -0.02006 2.69111 R33 2.64904 -0.00013 0.00000 -0.00066 -0.00066 2.64837 R34 2.64397 0.00209 0.00000 0.01094 0.01093 2.65490 R35 2.62498 -0.00306 0.00000 -0.01602 -0.01602 2.60896 R36 2.05335 -0.00044 0.00000 -0.00232 -0.00232 2.05103 R37 2.65869 -0.00402 0.00000 -0.02105 -0.02104 2.63764 R38 2.05509 -0.00162 0.00000 -0.00846 -0.00846 2.04662 R39 2.65401 -0.00294 0.00000 -0.01540 -0.01539 2.63862 R40 2.61918 0.00022 0.00000 0.00114 0.00113 2.62032 R41 2.05225 -0.00049 0.00000 -0.00256 -0.00256 2.04969 R42 2.04750 0.00095 0.00000 0.00496 0.00496 2.05246 R43 2.63952 -0.00199 0.00000 -0.01042 -0.01041 2.62911 R44 2.64570 -0.00409 0.00000 -0.02142 -0.02142 2.62428 R45 2.63223 -0.00447 0.00000 -0.02344 -0.02343 2.60880 R46 2.05102 -0.00185 0.00000 -0.00969 -0.00969 2.04133 R47 2.62997 -0.00329 0.00000 -0.01726 -0.01725 2.61271 R48 2.62863 0.00039 0.00000 0.00203 0.00202 2.63066 R49 2.05103 -0.00046 0.00000 -0.00242 -0.00242 2.04861 R50 2.61818 0.00076 0.00000 0.00399 0.00398 2.62216 R51 2.04824 0.00090 0.00000 0.00472 0.00472 2.05296 A1 1.56493 -0.00036 0.00000 -0.00191 -0.00195 1.56298 A2 1.85911 0.00110 0.00000 0.00575 0.00575 1.86486 A3 1.91814 -0.00071 0.00000 -0.00372 -0.00374 1.91440 A4 2.10232 -0.00016 0.00000 -0.00086 -0.00085 2.10148 A5 2.25670 0.00089 0.00000 0.00468 0.00469 2.26139 A6 1.79099 -0.00398 0.00000 -0.02084 -0.02080 1.77019 A7 1.77424 0.00320 0.00000 0.01677 0.01676 1.79100 A8 1.97111 -0.00251 0.00000 -0.01314 -0.01312 1.95799 A9 2.01452 0.00044 0.00000 0.00232 0.00235 2.01686 A10 2.12489 -0.00045 0.00000 -0.00236 -0.00237 2.12251 A11 2.14376 0.00001 0.00000 0.00004 0.00003 2.14378 A12 1.92663 0.00105 0.00000 0.00552 0.00549 1.93212 A13 2.14622 -0.00040 0.00000 -0.00211 -0.00209 2.14413 A14 2.21030 -0.00065 0.00000 -0.00340 -0.00338 2.20692 A15 1.93911 0.00073 0.00000 0.00384 0.00384 1.94295 A16 1.91227 -0.00015 0.00000 -0.00076 -0.00076 1.91151 A17 1.85903 -0.00029 0.00000 -0.00153 -0.00152 1.85751 A18 1.93068 -0.00029 0.00000 -0.00151 -0.00151 1.92917 A19 1.92129 -0.00020 0.00000 -0.00104 -0.00104 1.92025 A20 1.89977 0.00019 0.00000 0.00097 0.00097 1.90074 A21 1.92110 0.00017 0.00000 0.00089 0.00089 1.92199 A22 1.93077 0.00013 0.00000 0.00067 0.00068 1.93144 A23 1.86497 0.00076 0.00000 0.00398 0.00398 1.86895 A24 1.91277 0.00022 0.00000 0.00115 0.00114 1.91390 A25 1.90127 -0.00040 0.00000 -0.00210 -0.00211 1.89916 A26 1.93234 -0.00088 0.00000 -0.00459 -0.00459 1.92775 A27 1.94364 -0.00197 0.00000 -0.01033 -0.01033 1.93331 A28 1.91083 0.00162 0.00000 0.00847 0.00848 1.91931 A29 1.88390 0.00026 0.00000 0.00138 0.00138 1.88529 A30 1.91196 0.00055 0.00000 0.00288 0.00290 1.91486 A31 1.91295 0.00042 0.00000 0.00222 0.00221 1.91517 A32 1.89990 -0.00087 0.00000 -0.00458 -0.00459 1.89531 A33 1.91475 0.00013 0.00000 0.00070 0.00070 1.91545 A34 1.93434 -0.00022 0.00000 -0.00117 -0.00117 1.93317 A35 1.93094 -0.00046 0.00000 -0.00243 -0.00243 1.92851 A36 1.89935 0.00008 0.00000 0.00041 0.00041 1.89976 A37 1.89034 0.00018 0.00000 0.00093 0.00093 1.89127 A38 1.89323 0.00032 0.00000 0.00166 0.00165 1.89488 A39 1.98203 -0.00101 0.00000 -0.00528 -0.00530 1.97673 A40 2.15395 -0.00170 0.00000 -0.00890 -0.00889 2.14506 A41 2.14720 0.00271 0.00000 0.01418 0.01419 2.16139 A42 1.91985 0.00264 0.00000 0.01385 0.01386 1.93371 A43 2.11698 -0.00163 0.00000 -0.00854 -0.00854 2.10844 A44 2.24587 -0.00101 0.00000 -0.00530 -0.00531 2.24057 A45 1.98678 0.00124 0.00000 0.00648 0.00650 1.99328 A46 2.08394 -0.00031 0.00000 -0.00163 -0.00164 2.08231 A47 2.21236 -0.00093 0.00000 -0.00485 -0.00486 2.20750 A48 2.11844 -0.00021 0.00000 -0.00108 -0.00108 2.11736 A49 2.08622 0.00113 0.00000 0.00593 0.00594 2.09216 A50 2.07853 -0.00093 0.00000 -0.00485 -0.00486 2.07367 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09573 -0.00006 0.00000 -0.00033 -0.00033 2.09540 A53 2.07913 0.00006 0.00000 0.00033 0.00033 2.07945 A54 2.08825 0.00101 0.00000 0.00528 0.00529 2.09354 A55 2.10722 -0.00059 0.00000 -0.00312 -0.00312 2.10410 A56 2.08767 -0.00041 0.00000 -0.00216 -0.00217 2.08550 A57 2.09402 -0.00041 0.00000 -0.00215 -0.00216 2.09186 A58 2.09873 -0.00065 0.00000 -0.00342 -0.00342 2.09531 A59 2.09043 0.00106 0.00000 0.00557 0.00559 2.09601 A60 2.09194 -0.00015 0.00000 -0.00080 -0.00080 2.09114 A61 2.08680 0.00007 0.00000 0.00039 0.00039 2.08719 A62 2.10444 0.00008 0.00000 0.00041 0.00041 2.10485 A63 2.10906 -0.00099 0.00000 -0.00520 -0.00521 2.10385 A64 2.07826 0.00050 0.00000 0.00260 0.00261 2.08088 A65 2.09583 0.00050 0.00000 0.00260 0.00260 2.09843 A66 2.08880 0.00356 0.00000 0.01865 0.01865 2.10745 A67 2.14480 -0.00395 0.00000 -0.02070 -0.02070 2.12410 A68 2.04863 0.00039 0.00000 0.00205 0.00205 2.05068 A69 2.09484 0.00010 0.00000 0.00052 0.00053 2.09538 A70 2.08445 0.00000 0.00000 0.00001 0.00001 2.08445 A71 2.10377 -0.00010 0.00000 -0.00053 -0.00054 2.10323 A72 2.07678 -0.00078 0.00000 -0.00411 -0.00412 2.07266 A73 2.07856 -0.00052 0.00000 -0.00272 -0.00273 2.07583 A74 2.12784 0.00130 0.00000 0.00683 0.00684 2.13468 A75 2.06725 -0.00055 0.00000 -0.00287 -0.00287 2.06438 A76 2.09298 0.00040 0.00000 0.00212 0.00212 2.09511 A77 2.12295 0.00014 0.00000 0.00075 0.00075 2.12370 A78 2.08703 -0.00126 0.00000 -0.00658 -0.00660 2.08043 A79 2.11740 0.00087 0.00000 0.00456 0.00457 2.12196 A80 2.07876 0.00039 0.00000 0.00202 0.00203 2.08079 A81 2.09275 -0.00250 0.00000 -0.01311 -0.01310 2.07965 A82 2.04961 0.00249 0.00000 0.01306 0.01306 2.06267 A83 2.14078 0.00001 0.00000 0.00005 0.00004 2.14082 A84 3.14571 -0.00050 0.00000 -0.00263 -0.00263 3.14308 A85 3.14446 0.00003 0.00000 0.00013 0.00013 3.14460 D1 -0.00075 0.00001 0.00000 0.00005 0.00005 -0.00071 D2 -3.13949 -0.00004 0.00000 -0.00023 -0.00022 -3.13971 D3 0.00757 0.00002 0.00000 0.00013 0.00013 0.00770 D4 -3.10313 -0.00006 0.00000 -0.00031 -0.00031 -3.10343 D5 1.18917 0.00026 0.00000 0.00138 0.00138 1.19054 D6 -0.92730 -0.00021 0.00000 -0.00109 -0.00109 -0.92839 D7 -3.03204 0.00031 0.00000 0.00164 0.00164 -3.03040 D8 0.01883 -0.00045 0.00000 -0.00235 -0.00233 0.01650 D9 3.05333 -0.00022 0.00000 -0.00115 -0.00113 3.05220 D10 -0.02262 0.00046 0.00000 0.00239 0.00240 -0.02022 D11 3.12669 0.00013 0.00000 0.00069 0.00069 3.12738 D12 -3.04486 0.00030 0.00000 0.00157 0.00158 -3.04328 D13 0.10446 -0.00002 0.00000 -0.00013 -0.00013 0.10433 D14 -1.58969 -0.00005 0.00000 -0.00025 -0.00025 -1.58994 D15 2.55491 -0.00007 0.00000 -0.00038 -0.00038 2.55453 D16 0.50275 -0.00005 0.00000 -0.00028 -0.00028 0.50246 D17 1.42165 0.00010 0.00000 0.00054 0.00054 1.42219 D18 -0.71694 0.00008 0.00000 0.00041 0.00041 -0.71653 D19 -2.76910 0.00010 0.00000 0.00050 0.00050 -2.76859 D20 -0.00962 0.00022 0.00000 0.00118 0.00119 -0.00843 D21 3.12451 0.00020 0.00000 0.00106 0.00106 3.12557 D22 -0.00329 0.00004 0.00000 0.00022 0.00021 -0.00308 D23 -3.13733 0.00007 0.00000 0.00035 0.00035 -3.13698 D24 0.01524 -0.00028 0.00000 -0.00147 -0.00148 0.01376 D25 -3.13443 0.00006 0.00000 0.00032 0.00032 -3.13411 D26 -0.00641 -0.00002 0.00000 -0.00011 -0.00011 -0.00652 D27 3.13233 0.00002 0.00000 0.00012 0.00012 3.13246 D28 0.01261 0.00004 0.00000 0.00019 0.00019 0.01280 D29 3.13959 0.00006 0.00000 0.00029 0.00029 3.13988 D30 0.88075 0.00003 0.00000 0.00016 0.00016 0.88091 D31 3.00795 0.00044 0.00000 0.00232 0.00233 3.01027 D32 -1.15871 -0.00075 0.00000 -0.00392 -0.00392 -1.16263 D33 3.00865 0.00015 0.00000 0.00078 0.00078 3.00943 D34 -1.14734 0.00056 0.00000 0.00294 0.00294 -1.14440 D35 0.96919 -0.00063 0.00000 -0.00330 -0.00330 0.96589 D36 -1.17425 0.00006 0.00000 0.00034 0.00034 -1.17392 D37 0.95294 0.00048 0.00000 0.00250 0.00250 0.95544 D38 3.06947 -0.00071 0.00000 -0.00374 -0.00374 3.06573 D39 -1.02082 -0.00015 0.00000 -0.00079 -0.00078 -1.02159 D40 1.09620 0.00034 0.00000 0.00180 0.00178 1.09798 D41 -3.12136 0.00035 0.00000 0.00183 0.00184 -3.11953 D42 3.14098 -0.00059 0.00000 -0.00309 -0.00308 3.13789 D43 -1.02519 -0.00010 0.00000 -0.00051 -0.00052 -1.02572 D44 1.04043 -0.00009 0.00000 -0.00047 -0.00047 1.03996 D45 1.04329 0.00032 0.00000 0.00168 0.00169 1.04498 D46 -3.12288 0.00081 0.00000 0.00426 0.00425 -3.11863 D47 -1.05726 0.00082 0.00000 0.00430 0.00430 -1.05296 D48 -0.05226 -0.00006 0.00000 -0.00033 -0.00033 -0.05259 D49 3.13749 -0.00008 0.00000 -0.00042 -0.00042 3.13707 D50 2.02265 0.00035 0.00000 0.00183 0.00182 2.02447 D51 -1.07079 0.00033 0.00000 0.00173 0.00173 -1.06905 D52 -2.15600 -0.00018 0.00000 -0.00096 -0.00096 -2.15695 D53 1.03375 -0.00020 0.00000 -0.00105 -0.00104 1.03271 D54 0.99818 0.00058 0.00000 0.00304 0.00303 1.00122 D55 3.09604 0.00062 0.00000 0.00325 0.00325 3.09929 D56 -1.08635 0.00056 0.00000 0.00296 0.00296 -1.08340 D57 -1.11817 -0.00054 0.00000 -0.00280 -0.00280 -1.12097 D58 0.97968 -0.00049 0.00000 -0.00259 -0.00258 0.97710 D59 3.08048 -0.00055 0.00000 -0.00288 -0.00288 3.07760 D60 3.08153 -0.00006 0.00000 -0.00030 -0.00030 3.08123 D61 -1.10380 -0.00002 0.00000 -0.00008 -0.00008 -1.10388 D62 0.99700 -0.00007 0.00000 -0.00038 -0.00038 0.99662 D63 2.32806 0.00061 0.00000 0.00317 0.00316 2.33122 D64 -0.81041 0.00056 0.00000 0.00291 0.00290 -0.80751 D65 -1.81909 -0.00044 0.00000 -0.00233 -0.00232 -1.82141 D66 1.32563 -0.00049 0.00000 -0.00259 -0.00258 1.32305 D67 0.27241 -0.00013 0.00000 -0.00069 -0.00068 0.27173 D68 -2.86606 -0.00018 0.00000 -0.00095 -0.00094 -2.86700 D69 -0.01279 -0.00007 0.00000 -0.00035 -0.00036 -0.01314 D70 -3.13849 -0.00010 0.00000 -0.00051 -0.00051 -3.13900 D71 3.09498 0.00002 0.00000 0.00009 0.00009 3.09508 D72 -0.03072 -0.00001 0.00000 -0.00006 -0.00006 -0.03078 D73 2.84428 -0.00001 0.00000 -0.00006 -0.00006 2.84421 D74 -0.29857 0.00001 0.00000 0.00006 0.00006 -0.29851 D75 -0.31400 0.00003 0.00000 0.00016 0.00016 -0.31383 D76 2.82634 0.00005 0.00000 0.00029 0.00029 2.82662 D77 3.12703 0.00002 0.00000 0.00010 0.00010 3.12713 D78 -0.03883 0.00003 0.00000 0.00015 0.00015 -0.03868 D79 -0.01331 -0.00000 0.00000 -0.00002 -0.00002 -0.01334 D80 3.10402 0.00000 0.00000 0.00002 0.00002 3.10404 D81 -3.12909 -0.00006 0.00000 -0.00030 -0.00030 -3.12939 D82 0.00391 -0.00001 0.00000 -0.00004 -0.00004 0.00387 D83 0.01128 -0.00003 0.00000 -0.00018 -0.00018 0.01110 D84 -3.13891 0.00002 0.00000 0.00008 0.00008 -3.13883 D85 0.00569 0.00004 0.00000 0.00021 0.00021 0.00590 D86 3.13689 0.00001 0.00000 0.00005 0.00005 3.13693 D87 -3.11186 0.00003 0.00000 0.00017 0.00017 -3.11170 D88 0.01933 0.00000 0.00000 0.00001 0.00001 0.01934 D89 -3.14031 -0.00004 0.00000 -0.00021 -0.00021 -3.14052 D90 0.00409 -0.00002 0.00000 -0.00011 -0.00011 0.00398 D91 0.01156 -0.00001 0.00000 -0.00004 -0.00004 0.01151 D92 -3.12723 0.00001 0.00000 0.00006 0.00006 -3.12717 D93 3.13831 0.00001 0.00000 0.00004 0.00004 3.13835 D94 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00089 D95 -0.00611 -0.00001 0.00000 -0.00005 -0.00005 -0.00616 D96 3.13787 -0.00001 0.00000 -0.00008 -0.00008 3.13779 D97 -0.00165 0.00003 0.00000 0.00017 0.00017 -0.00148 D98 -3.13456 -0.00002 0.00000 -0.00010 -0.00010 -3.13466 D99 3.13753 0.00004 0.00000 0.00020 0.00019 3.13773 D100 0.00462 -0.00001 0.00000 -0.00007 -0.00007 0.00455 D101 -3.09549 0.00005 0.00000 0.00027 0.00027 -3.09523 D102 0.02925 0.00009 0.00000 0.00048 0.00047 0.02973 D103 0.00056 -0.00006 0.00000 -0.00030 -0.00030 0.00026 D104 3.12531 -0.00002 0.00000 -0.00010 -0.00009 3.12521 D105 -0.03762 0.00014 0.00000 0.00072 0.00072 -0.03690 D106 3.09293 0.00011 0.00000 0.00059 0.00060 3.09352 D107 -3.13209 0.00003 0.00000 0.00018 0.00018 -3.13192 D108 -0.00155 0.00001 0.00000 0.00005 0.00005 -0.00150 D109 3.13943 0.00007 0.00000 0.00036 0.00036 3.13979 D110 0.00139 0.00005 0.00000 0.00027 0.00027 0.00167 D111 0.01487 0.00003 0.00000 0.00015 0.00015 0.01502 D112 -3.12317 0.00001 0.00000 0.00006 0.00006 -3.12310 D113 -3.14040 -0.00001 0.00000 -0.00005 -0.00005 -3.14044 D114 -0.00037 -0.00003 0.00000 -0.00016 -0.00016 -0.00052 D115 -0.00236 0.00001 0.00000 0.00003 0.00003 -0.00233 D116 3.13767 -0.00001 0.00000 -0.00007 -0.00007 3.13759 D117 0.00136 -0.00006 0.00000 -0.00029 -0.00029 0.00107 D118 -3.14120 -0.00002 0.00000 -0.00010 -0.00010 -3.14131 D119 -3.13864 -0.00004 0.00000 -0.00018 -0.00018 -3.13882 D120 0.00198 0.00000 0.00000 0.00001 0.00001 0.00199 D121 3.13139 -0.00001 0.00000 -0.00003 -0.00003 3.13135 D122 0.00058 0.00005 0.00000 0.00024 0.00025 0.00083 D123 -0.00925 -0.00004 0.00000 -0.00022 -0.00022 -0.00947 D124 -3.14005 0.00001 0.00000 0.00006 0.00006 -3.14000 Item Value Threshold Converged? Maximum Force 0.009543 0.000002 NO RMS Force 0.001745 0.000001 NO Maximum Displacement 0.234925 0.000006 NO RMS Displacement 0.062300 0.000004 NO Predicted change in Energy=-2.753325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978003 7.966908 6.679496 2 9 0 -2.067281 10.734218 2.847579 3 9 0 2.393459 9.577298 -0.006150 4 8 0 1.070992 8.411947 4.440744 5 7 0 1.099447 11.135540 5.095901 6 7 0 2.070066 10.844297 5.992636 7 7 0 2.780339 12.388875 4.492924 8 7 0 -0.493425 7.353396 6.482019 9 7 0 3.740131 4.292383 11.992820 10 6 0 3.054345 11.634720 5.580854 11 6 0 1.557201 12.045363 4.209566 12 6 0 -0.142199 10.406778 5.103591 13 6 0 -0.077487 9.169219 4.163556 14 6 0 -1.366652 8.302964 4.344790 15 6 0 -1.331800 7.078245 3.425513 16 6 0 -1.490582 7.858066 5.780458 17 6 0 -2.185340 7.296674 8.046078 18 6 0 -0.869228 7.039715 7.767251 19 6 0 2.971608 4.758612 11.287931 20 6 0 0.121907 6.463722 8.685974 21 6 0 -0.088879 6.453057 10.071449 22 6 0 0.842248 5.893609 10.923557 23 6 0 2.013155 5.336300 10.407233 24 6 0 2.246268 5.348068 9.030581 25 6 0 1.307899 5.908391 8.177238 26 6 0 0.041057 9.650128 2.728486 27 6 0 1.176983 9.369498 1.975799 28 6 0 1.293551 9.860218 0.690719 29 6 0 0.311599 10.637178 0.104499 30 6 0 -0.831162 10.925528 0.845339 31 6 0 -0.944377 10.428867 2.136040 32 1 0 4.003507 11.669835 6.093100 33 1 0 0.960285 12.418333 3.393949 34 1 0 0.942708 8.013947 5.339359 35 1 0 -2.234909 8.929262 4.095779 36 1 0 -2.726380 7.103561 8.958671 37 1 0 -0.981567 6.907741 10.489035 38 1 0 0.677589 5.891223 11.993990 39 1 0 3.160577 4.915873 8.638525 40 1 0 1.479326 5.915424 7.104761 41 1 0 1.969897 8.779226 2.411405 42 1 0 0.443049 11.006440 -0.906239 43 1 0 -1.635970 11.530603 0.437430 44 1 0 -0.960145 11.073437 4.805942 45 1 0 -0.305842 10.083864 6.138689 46 1 0 -0.436053 6.487767 3.631152 47 1 0 -2.213797 6.449425 3.583265 48 1 0 -1.307472 7.387266 2.376672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813627 0.000000 3 F 8.726042 5.420372 0.000000 4 O 4.648057 4.216619 4.783495 0.000000 5 N 5.401258 3.904379 5.489400 2.801427 0.000000 6 N 5.850994 5.198186 6.139650 3.053332 1.353166 7 N 7.582439 5.380007 5.319427 4.329035 2.181703 8 N 2.566811 5.207315 7.441517 2.781139 4.331648 9 N 9.320240 12.603917 13.180256 9.007162 10.068242 10 C 7.144863 5.874755 5.990356 3.952189 2.075087 11 C 6.580457 4.087907 4.956101 3.673085 1.350151 12 C 4.059337 2.983748 5.764291 2.427045 1.439736 13 C 4.023493 2.853121 4.864006 1.403317 2.474037 14 C 2.856613 2.939986 5.890079 2.441965 3.830052 15 C 3.753413 3.773736 5.647932 2.929653 5.016254 16 C 1.741418 4.148085 7.178186 2.943345 4.233048 17 C 1.716122 6.233382 9.539655 4.984573 5.850663 18 C 2.547514 6.268003 8.803989 4.088169 5.271392 19 C 8.180996 11.503817 12.292691 7.990192 9.083580 20 C 3.986848 7.557548 9.508276 4.766374 5.972444 21 C 4.705755 8.627092 10.838860 6.073499 6.934972 22 C 6.074943 9.854860 11.637624 6.958535 7.842548 23 C 6.762232 10.145731 11.250300 6.778368 7.916836 24 C 6.299121 9.265357 9.978505 5.642272 7.091667 25 C 4.984945 7.942652 9.033668 4.503921 6.071340 26 C 5.249612 2.373715 3.607954 2.350678 2.988526 27 C 6.430858 3.625977 2.334763 2.646525 3.586078 28 C 7.595804 4.087923 1.332466 4.026128 4.590180 29 C 7.821919 3.632214 2.338745 4.932682 5.077713 30 C 6.884747 2.360838 3.597352 4.781550 4.673183 31 C 5.553366 1.363980 4.056512 3.666243 3.665703 32 H 7.924456 6.947176 6.646188 4.684416 3.116640 33 H 6.791179 3.507267 4.656838 4.142362 2.135782 34 H 4.143688 4.761184 5.755277 0.991146 3.134992 35 H 2.855505 2.200902 6.218324 3.363866 4.121387 36 H 2.450168 7.138735 10.616032 6.045128 6.768663 37 H 4.429467 8.614671 11.343114 6.561818 7.161759 38 H 6.776110 10.707276 12.670230 7.972474 8.675509 39 H 7.129430 9.732353 9.851282 5.848954 7.448671 40 H 4.925162 7.343215 8.050467 3.673738 5.606196 41 H 6.584692 4.506778 2.580871 2.249698 3.676468 42 H 8.859217 4.524049 2.580059 5.976281 6.039306 43 H 7.311933 2.574700 4.499829 5.751538 5.416635 44 H 4.151201 2.275084 6.053207 3.367850 2.080829 45 H 3.451726 3.789068 6.730667 2.752089 2.041634 46 H 4.235773 4.615976 5.548090 2.574703 5.109309 47 H 3.531772 4.349960 6.625277 3.921302 5.935093 48 H 4.651984 3.464267 4.916398 3.311715 5.218910 6 7 8 9 10 6 N 0.000000 7 N 2.267013 0.000000 8 N 4.358597 6.326932 0.000000 9 N 9.039851 11.078033 7.593532 0.000000 10 C 1.327833 1.351820 5.632806 9.772080 0.000000 11 C 2.210188 1.301675 5.602112 11.200577 2.071351 12 C 2.424034 3.583693 3.368465 9.995988 3.457386 13 C 3.280762 4.317619 2.974136 9.982741 4.230342 14 C 4.580917 5.823585 2.496388 10.032765 5.672183 15 C 5.687351 6.800871 3.181322 10.338484 6.681708 16 C 4.651967 6.358202 1.319546 8.869493 5.912640 17 C 5.908530 7.950684 2.304794 7.727466 7.235349 18 C 5.124797 7.256312 1.375298 6.830041 6.425639 19 C 8.117172 10.219081 6.468087 1.142307 8.936355 20 C 5.498984 7.730224 2.455111 5.361109 6.706727 21 C 6.370301 8.636335 3.722671 4.798072 7.542873 22 C 7.094421 9.343324 4.862330 3.479221 8.148509 23 C 7.059032 9.236148 5.075325 2.566378 8.003007 24 C 6.282411 8.393362 4.245283 3.481517 7.216343 25 C 5.451288 7.598613 2.864712 4.804779 6.525498 26 C 4.024623 4.256482 4.432793 11.323271 4.599403 27 C 4.371226 4.245387 5.211617 11.519008 4.653186 28 C 5.448093 4.802230 6.558704 12.834486 5.492055 29 C 6.148599 5.331173 7.218314 13.904799 6.205498 30 C 5.909179 5.337528 6.681793 13.753606 6.166459 31 C 4.912512 4.823903 5.343165 12.520270 5.413926 32 H 2.104710 2.138625 6.245423 9.450020 1.079138 33 H 3.234560 2.126314 6.107621 12.153156 3.127569 34 H 3.115860 4.820096 1.950507 8.120601 4.198491 35 H 5.079195 6.105682 3.348172 10.934578 6.123818 36 H 6.767300 8.843155 3.343996 7.676232 8.084419 37 H 6.710181 8.952547 4.061165 5.603204 7.919795 38 H 7.904946 10.144310 5.821602 3.454772 8.931128 39 H 6.583020 8.554317 4.893237 3.460624 7.382652 40 H 5.087198 7.100697 2.519389 5.624822 6.124813 41 H 4.135186 4.244891 4.966975 10.727022 4.401735 42 H 7.089990 6.043593 8.295063 14.910904 7.021109 43 H 6.713124 6.057017 7.435827 14.656785 6.961659 44 H 3.262349 3.977383 4.106794 10.941961 4.126942 45 H 2.498906 4.188811 2.758354 9.175075 3.742619 46 H 5.553070 6.775759 2.979941 9.600923 6.517311 47 H 6.593288 7.813190 3.489931 10.527237 7.657086 48 H 6.036060 6.797412 4.185414 11.292781 6.879905 11 12 13 14 15 11 C 0.000000 12 C 2.524323 0.000000 13 C 3.308554 1.555443 0.000000 14 C 4.751079 2.549725 1.563710 0.000000 15 C 5.799425 3.912829 2.547584 1.531738 0.000000 16 C 5.412036 2.961792 2.516015 1.508123 2.485779 17 C 7.160691 4.743986 4.798275 3.922041 4.703813 18 C 6.603120 4.354396 4.260077 3.681911 4.366479 19 C 10.256732 8.935526 8.916678 8.921331 9.258381 20 C 7.297466 5.333939 5.273683 4.944138 5.492117 21 C 8.267112 6.349359 6.502374 6.152194 6.790006 22 C 9.134161 7.430331 7.567902 7.346047 7.896233 23 C 9.144971 7.647477 7.618764 7.548338 7.935207 24 C 8.280747 6.834952 6.609763 6.613716 6.871162 25 C 7.312113 5.637869 5.353684 5.251177 5.560167 26 C 3.198350 2.499445 1.518141 2.531587 2.997527 27 C 3.506357 3.549546 2.529840 3.635889 3.693982 28 C 4.150501 4.672638 3.797081 4.780581 4.702227 29 C 4.515096 5.024932 4.333848 5.123002 5.137695 30 C 4.275083 4.344708 3.829258 4.405763 4.659349 31 C 3.629113 3.074140 2.539494 3.094569 3.611026 32 H 3.110166 4.445371 5.160497 6.575030 7.527564 33 H 1.077333 2.860892 3.496570 4.822343 5.811299 34 H 4.231589 2.637849 1.938547 2.530977 3.116365 35 H 4.909494 2.752847 2.171783 1.099148 2.165901 36 H 8.082356 5.696566 5.854631 4.957351 5.706253 37 H 8.501308 6.476943 6.778150 6.312423 7.074254 38 H 9.962149 8.278882 8.522388 8.276816 8.880623 39 H 8.544947 7.318068 6.971468 7.099602 7.213376 40 H 6.779703 5.177479 4.654196 4.627892 4.774039 41 H 3.751180 3.789161 2.722850 3.885532 3.850060 42 H 5.337805 6.067963 5.417487 6.177144 6.111047 43 H 4.968937 5.026669 4.678570 5.075199 5.370722 44 H 2.763573 1.096387 2.194946 2.837856 4.243262 45 H 3.322639 1.096577 2.188577 2.741349 4.177039 46 H 5.932495 4.196793 2.757210 2.161072 1.092389 47 H 6.776962 4.718427 3.506828 2.175588 1.094632 48 H 5.767471 4.232186 2.807343 2.171518 1.093688 16 17 18 19 20 16 C 0.000000 17 C 2.435341 0.000000 18 C 2.236767 1.369643 0.000000 19 C 7.736279 6.598899 5.687763 0.000000 20 C 3.603657 2.535086 1.469071 4.218812 0.000000 21 C 4.727730 3.034628 2.502488 3.703721 1.401459 22 C 5.979352 4.406218 3.768949 2.440320 2.418821 23 C 6.327917 5.200526 4.263715 1.424073 2.794751 24 C 5.552247 4.940188 3.763508 2.443195 2.424118 25 C 4.168607 3.761283 2.487543 3.710301 1.404914 26 C 3.856414 6.226747 5.747349 10.284899 6.756580 27 C 4.886282 7.242244 6.569306 10.544987 7.388042 28 C 6.137218 8.530870 7.918974 11.880369 8.765445 29 C 6.571745 8.970081 8.547155 12.911326 9.544393 30 C 5.848038 8.176370 7.938127 12.709825 9.071472 31 C 4.493232 6.802880 6.572864 11.456170 7.730522 32 H 6.694202 7.825631 6.927074 8.707244 6.992384 33 H 5.700719 7.600569 7.169548 11.181757 8.010355 34 H 2.477855 4.198273 3.182279 7.078075 3.778458 35 H 2.130639 4.274654 4.349158 9.809647 5.718685 36 H 3.492494 1.078352 2.207390 6.587207 2.931978 37 H 4.830415 2.751068 2.727296 4.569965 2.160054 38 H 6.868582 5.075201 4.645105 2.654025 3.402868 39 H 6.201478 5.882009 4.637796 2.660788 3.410514 40 H 3.787875 4.027866 2.686751 4.589556 2.154867 41 H 4.916703 7.156361 6.306474 9.795993 6.938792 42 H 7.639575 10.040657 9.627378 13.932938 10.618379 43 H 6.485107 8.724649 8.630310 13.594963 9.838795 44 H 3.401419 5.124795 5.004850 9.866705 6.121679 45 H 2.546784 3.865110 3.498065 8.100289 4.447140 46 H 2.758490 4.817251 4.195188 8.557359 5.085580 47 H 2.708315 4.542614 4.434191 9.439765 5.611895 48 H 3.441066 5.737684 5.419519 10.228924 6.534780 21 22 23 24 25 21 C 0.000000 22 C 1.380603 0.000000 23 C 2.403839 1.395782 0.000000 24 C 2.785196 2.419141 1.396299 0.000000 25 C 2.415717 2.785555 2.407811 1.386612 0.000000 26 C 8.009822 9.050553 9.025599 7.942737 6.730110 27 C 8.697562 9.605010 9.383760 8.190557 7.103115 28 C 10.075612 10.984017 10.742175 9.529977 8.465524 29 C 10.816994 11.825187 11.710719 10.554268 9.408674 30 C 10.279839 11.388195 11.435009 10.371925 9.138052 31 C 8.916819 10.048932 10.153515 9.139444 7.874231 32 H 7.732378 8.166496 7.917507 7.188980 6.693592 33 H 9.015224 9.963982 10.022469 9.133128 8.085792 34 H 5.088539 5.974043 5.830866 4.736170 3.552504 35 H 6.815106 8.081004 8.413672 7.566913 6.191563 36 H 2.935616 4.249690 5.261628 5.273912 4.279542 37 H 1.085360 2.131566 3.382968 3.870217 3.403639 38 H 2.144596 1.083027 2.146968 3.396699 3.868486 39 H 3.869777 3.398821 2.149806 1.084648 2.151811 40 H 3.398464 3.871633 3.395097 2.149157 1.086113 41 H 8.265948 9.058427 8.705681 7.460745 6.474933 42 H 11.896466 12.893583 12.751878 11.576233 10.452159 43 H 10.999513 12.160432 12.291562 11.275538 10.009009 44 H 7.059219 8.216108 8.551591 7.804390 6.571709 45 H 5.356905 6.463072 6.792465 6.107706 4.918782 46 H 6.449742 7.427398 7.296560 6.135764 4.903463 47 H 6.827286 7.970460 8.103871 7.125898 5.813747 48 H 7.846484 8.938766 8.928770 7.814212 6.532519 26 27 28 29 30 26 C 0.000000 27 C 1.391265 0.000000 28 C 2.401120 1.380516 0.000000 29 C 2.816518 2.420261 1.382588 0.000000 30 C 2.435910 2.780614 2.381848 1.392083 0.000000 31 C 1.388707 2.376574 2.724084 2.397505 1.387588 32 H 5.576814 5.498451 6.309065 7.110549 7.174051 33 H 2.991785 3.369496 3.736639 3.796550 3.454441 34 H 3.210408 3.633998 5.014146 5.889262 5.640934 35 H 2.751210 4.040931 4.991106 5.033090 4.064597 36 H 7.277287 8.314518 9.597814 10.005605 9.166539 37 H 8.294128 9.121117 10.483333 11.109436 10.448258 38 H 10.019187 10.616588 11.995677 12.806953 12.325299 39 H 8.189819 8.255988 9.544630 10.662064 10.619967 40 H 5.930296 6.190985 7.532320 8.524214 8.343852 41 H 2.139962 1.080226 2.141669 3.394666 3.860714 42 H 3.900309 3.394758 2.141835 1.084078 2.167530 43 H 3.405517 3.866479 3.381780 2.168427 1.086380 44 H 2.709988 3.934518 4.846247 4.889911 3.965462 45 H 3.455134 4.476466 5.682293 6.090882 5.385529 46 H 3.323096 3.694110 4.796988 5.496715 5.254578 47 H 4.007432 4.754804 5.683469 6.001393 5.426179 48 H 2.657602 3.203507 3.965255 4.283233 3.884733 31 32 33 34 35 31 C 0.000000 32 H 6.455995 0.000000 33 H 3.027878 4.136045 0.000000 34 H 4.433303 4.827228 4.814929 0.000000 35 H 2.784756 7.100554 4.782828 3.532922 0.000000 36 H 7.796249 8.622862 8.532551 5.233587 5.217513 37 H 9.064890 8.176353 9.191172 5.607645 6.821373 38 H 10.972701 8.903628 10.800175 6.990019 8.949529 39 H 9.461821 7.266755 9.414551 5.039990 8.115116 40 H 7.136785 6.364605 7.505155 2.794352 5.650906 41 H 3.360079 5.103534 3.902282 3.195885 4.532110 42 H 3.393229 7.880844 4.555502 6.943499 6.042046 43 H 2.139486 7.988097 4.033561 6.560896 4.528711 44 H 2.746651 5.162394 2.736882 3.642232 2.593615 45 H 4.067918 4.592154 3.819218 2.546048 3.037743 46 H 4.245706 7.254289 6.097346 2.673608 3.068006 47 H 4.420616 8.497460 6.763024 3.936385 2.532333 48 H 3.072634 7.769088 5.611524 3.772738 2.488618 36 37 38 39 40 36 H 0.000000 37 H 2.329105 0.000000 38 H 4.719103 2.459878 0.000000 39 H 6.288460 4.954723 4.286687 0.000000 40 H 4.747275 4.300465 4.954587 2.485586 0.000000 41 H 8.229797 8.801233 10.091410 7.424301 5.519929 42 H 11.072227 12.193488 13.879351 11.643990 9.548217 43 H 9.664329 11.083044 13.065575 11.576678 9.256815 44 H 6.010379 7.046348 9.011412 8.341740 6.151478 45 H 4.763770 5.428615 7.268420 6.706219 4.636379 46 H 5.831574 6.892352 8.457726 6.362420 4.007770 47 H 5.439267 7.029801 8.911342 7.536003 5.130814 48 H 6.739176 8.133055 9.933349 8.079731 5.682200 41 42 43 44 45 41 H 0.000000 42 H 4.277676 0.000000 43 H 4.946608 2.530319 0.000000 44 H 4.425195 5.882385 4.444057 0.000000 45 H 4.557819 7.144439 6.030477 1.784259 0.000000 46 H 3.539373 6.463679 6.088502 4.762685 4.385956 47 H 4.929962 6.926822 6.004043 4.944499 4.835249 48 H 3.560886 5.190400 4.586481 4.428300 4.735786 46 47 48 46 H 0.000000 47 H 1.778802 0.000000 48 H 1.772622 1.776749 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362225 0.0732934 0.0656664 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2013938554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.1472658998 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.026115 -0.006009 0.009920 Rot= 1.000000 0.000200 -0.000252 0.000517 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.23995728 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003407649 -0.000462094 -0.001188209 2 9 0.002695507 0.000662523 -0.004466410 3 9 0.006905018 -0.001760676 -0.004517666 4 8 -0.002940680 -0.005153741 0.012442126 5 7 -0.000126563 -0.002226039 0.001392282 6 7 0.002352358 0.006686570 -0.006065379 7 7 0.014898981 0.006332250 0.000177983 8 7 -0.012307324 0.007221526 -0.010725736 9 7 0.034992289 -0.021247328 0.032268143 10 6 -0.001864098 -0.006409923 0.006647030 11 6 -0.015123925 -0.005126450 -0.001468156 12 6 -0.001347625 0.001254949 0.001868456 13 6 0.001905888 -0.001596513 0.002781932 14 6 -0.001423394 0.000403782 0.002981724 15 6 -0.000717344 -0.001080067 -0.000007526 16 6 0.010491742 -0.004742864 0.007121492 17 6 -0.001567464 0.000353261 0.000069005 18 6 0.002375920 -0.000174592 -0.001446527 19 6 -0.030693364 0.018708126 -0.028573172 20 6 0.001548517 -0.000654999 -0.001829727 21 6 -0.003221830 0.001999806 -0.002771504 22 6 -0.001159764 0.000229265 0.003381523 23 6 0.000556775 -0.000226841 -0.000844729 24 6 -0.000053353 0.000437514 -0.003862885 25 6 -0.002338502 0.001095972 -0.000480040 26 6 0.000547699 -0.001838492 0.004492991 27 6 0.000221298 -0.002157788 0.005086767 28 6 -0.000755024 0.000572632 -0.000306973 29 6 -0.005077155 0.003103219 -0.001088690 30 6 -0.002299791 0.001119061 0.000365682 31 6 -0.005425181 0.003792233 -0.002244419 32 1 0.001079275 -0.000508153 0.001198423 33 1 -0.002334884 0.000576147 -0.001968818 34 1 0.000852584 0.006004820 -0.012859045 35 1 0.002531145 -0.002898332 0.001507030 36 1 -0.000952104 -0.000356588 0.001590127 37 1 -0.000456960 0.000252097 -0.000036841 38 1 -0.000364774 0.000037315 0.001676519 39 1 0.000354124 -0.000121751 -0.000425090 40 1 -0.000355299 0.000174605 0.000882893 41 1 0.001470722 -0.001232073 0.001001016 42 1 -0.000200101 0.000261719 -0.000358547 43 1 0.000659142 -0.000496681 0.000324133 44 1 0.002552352 -0.002010179 0.001334738 45 1 0.000350661 0.000759004 -0.003073567 46 1 -0.000202576 0.000081331 -0.000065205 47 1 0.000690477 0.000410951 -0.000272604 48 1 -0.000131042 -0.000048517 0.000355449 ------------------------------------------------------------------- Cartesian Forces: Max 0.034992289 RMS 0.006900167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052126190 RMS 0.004074443 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 24 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01509742 RMS(Int)= 0.00002567 Iteration 2 RMS(Cart)= 0.00006313 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29080 -0.00197 0.00000 -0.00189 -0.00189 3.28891 R2 3.24300 -0.00139 0.00000 -0.00133 -0.00133 3.24167 R3 2.57755 -0.00440 0.00000 -0.00422 -0.00422 2.57333 R4 2.51800 0.00844 0.00000 0.00809 0.00809 2.52609 R5 2.65189 -0.00225 0.00000 -0.00216 -0.00216 2.64973 R6 1.87299 -0.01418 0.00000 -0.01360 -0.01360 1.85939 R7 2.55711 -0.00160 0.00000 -0.00154 -0.00154 2.55558 R8 2.55142 -0.00144 0.00000 -0.00138 -0.00138 2.55003 R9 2.72071 -0.00130 0.00000 -0.00125 -0.00125 2.71946 R10 2.50924 -0.00523 0.00000 -0.00501 -0.00501 2.50423 R11 2.55457 0.00481 0.00000 0.00462 0.00461 2.55918 R12 2.45981 0.01695 0.00000 0.01626 0.01625 2.47607 R13 2.49358 -0.01729 0.00000 -0.01659 -0.01659 2.47700 R14 2.59894 -0.00025 0.00000 -0.00024 -0.00024 2.59869 R15 2.15865 0.05213 0.00000 0.05000 0.05000 2.20865 R16 2.03928 0.00150 0.00000 0.00144 0.00144 2.04072 R17 2.03586 0.00298 0.00000 0.00286 0.00286 2.03873 R18 2.93936 -0.00053 0.00000 -0.00051 -0.00051 2.93885 R19 2.07187 -0.00349 0.00000 -0.00335 -0.00335 2.06852 R20 2.07223 -0.00318 0.00000 -0.00305 -0.00305 2.06918 R21 2.95498 -0.00057 0.00000 -0.00055 -0.00055 2.95443 R22 2.86887 0.00216 0.00000 0.00207 0.00207 2.87094 R23 2.89457 0.00049 0.00000 0.00047 0.00047 2.89504 R24 2.84994 -0.00571 0.00000 -0.00548 -0.00548 2.84446 R25 2.07709 -0.00399 0.00000 -0.00383 -0.00383 2.07326 R26 2.06432 -0.00022 0.00000 -0.00021 -0.00021 2.06410 R27 2.06855 -0.00083 0.00000 -0.00080 -0.00080 2.06776 R28 2.06677 -0.00036 0.00000 -0.00034 -0.00034 2.06643 R29 2.58825 0.00080 0.00000 0.00077 0.00077 2.58902 R30 2.03779 0.00189 0.00000 0.00181 0.00181 2.03960 R31 2.77614 -0.00146 0.00000 -0.00140 -0.00140 2.77475 R32 2.69111 0.00621 0.00000 0.00596 0.00596 2.69706 R33 2.64837 0.00065 0.00000 0.00062 0.00062 2.64899 R34 2.65490 -0.00249 0.00000 -0.00239 -0.00239 2.65251 R35 2.60896 0.00499 0.00000 0.00478 0.00478 2.61375 R36 2.05103 0.00047 0.00000 0.00045 0.00045 2.05148 R37 2.63764 0.00541 0.00000 0.00519 0.00519 2.64284 R38 2.04662 0.00171 0.00000 0.00164 0.00164 2.04827 R39 2.63862 0.00443 0.00000 0.00425 0.00425 2.64288 R40 2.62032 0.00058 0.00000 0.00056 0.00056 2.62088 R41 2.04969 0.00050 0.00000 0.00048 0.00048 2.05017 R42 2.05246 -0.00093 0.00000 -0.00089 -0.00089 2.05157 R43 2.62911 0.00277 0.00000 0.00266 0.00266 2.63177 R44 2.62428 0.00845 0.00000 0.00811 0.00811 2.63238 R45 2.60880 0.00707 0.00000 0.00678 0.00678 2.61558 R46 2.04133 0.00216 0.00000 0.00207 0.00207 2.04340 R47 2.61271 0.00632 0.00000 0.00606 0.00606 2.61877 R48 2.63066 -0.00033 0.00000 -0.00032 -0.00032 2.63033 R49 2.04861 0.00040 0.00000 0.00038 0.00038 2.04899 R50 2.62216 -0.00094 0.00000 -0.00090 -0.00090 2.62126 R51 2.05296 -0.00089 0.00000 -0.00085 -0.00085 2.05211 A1 1.56298 -0.00042 0.00000 -0.00040 -0.00040 1.56258 A2 1.86486 -0.00190 0.00000 -0.00183 -0.00183 1.86304 A3 1.91440 -0.00018 0.00000 -0.00017 -0.00017 1.91423 A4 2.10148 0.00014 0.00000 0.00013 0.00013 2.10161 A5 2.26139 0.00005 0.00000 0.00004 0.00004 2.26143 A6 1.77019 0.00670 0.00000 0.00642 0.00643 1.77661 A7 1.79100 -0.00260 0.00000 -0.00249 -0.00250 1.78851 A8 1.95799 0.00146 0.00000 0.00140 0.00140 1.95938 A9 2.01686 -0.00153 0.00000 -0.00147 -0.00147 2.01539 A10 2.12251 -0.00003 0.00000 -0.00002 -0.00002 2.12249 A11 2.14378 0.00156 0.00000 0.00149 0.00149 2.14528 A12 1.93212 -0.00238 0.00000 -0.00228 -0.00228 1.92983 A13 2.14413 0.00031 0.00000 0.00029 0.00030 2.14443 A14 2.20692 0.00207 0.00000 0.00199 0.00199 2.20891 A15 1.94295 -0.00054 0.00000 -0.00052 -0.00052 1.94243 A16 1.91151 0.00003 0.00000 0.00003 0.00003 1.91154 A17 1.85751 0.00036 0.00000 0.00034 0.00034 1.85785 A18 1.92917 0.00050 0.00000 0.00048 0.00048 1.92965 A19 1.92025 -0.00017 0.00000 -0.00016 -0.00016 1.92009 A20 1.90074 -0.00018 0.00000 -0.00017 -0.00017 1.90056 A21 1.92199 0.00008 0.00000 0.00008 0.00008 1.92207 A22 1.93144 -0.00132 0.00000 -0.00127 -0.00127 1.93018 A23 1.86895 -0.00029 0.00000 -0.00027 -0.00027 1.86867 A24 1.91390 0.00025 0.00000 0.00024 0.00024 1.91415 A25 1.89916 -0.00016 0.00000 -0.00016 -0.00016 1.89900 A26 1.92775 0.00145 0.00000 0.00139 0.00139 1.92913 A27 1.93331 0.00109 0.00000 0.00105 0.00105 1.93435 A28 1.91931 -0.00246 0.00000 -0.00236 -0.00236 1.91695 A29 1.88529 0.00101 0.00000 0.00097 0.00097 1.88626 A30 1.91486 0.00071 0.00000 0.00068 0.00068 1.91555 A31 1.91517 -0.00074 0.00000 -0.00071 -0.00071 1.91445 A32 1.89531 0.00037 0.00000 0.00035 0.00035 1.89566 A33 1.91545 0.00007 0.00000 0.00007 0.00007 1.91552 A34 1.93317 0.00022 0.00000 0.00021 0.00021 1.93338 A35 1.92851 -0.00015 0.00000 -0.00014 -0.00014 1.92837 A36 1.89976 -0.00009 0.00000 -0.00009 -0.00009 1.89967 A37 1.89127 0.00005 0.00000 0.00004 0.00004 1.89132 A38 1.89488 -0.00010 0.00000 -0.00010 -0.00010 1.89478 A39 1.97673 0.00283 0.00000 0.00271 0.00271 1.97945 A40 2.14506 0.00128 0.00000 0.00123 0.00123 2.14629 A41 2.16139 -0.00411 0.00000 -0.00394 -0.00394 2.15745 A42 1.93371 -0.00367 0.00000 -0.00352 -0.00352 1.93019 A43 2.10844 0.00184 0.00000 0.00176 0.00176 2.11020 A44 2.24057 0.00184 0.00000 0.00176 0.00176 2.24233 A45 1.99328 -0.00019 0.00000 -0.00018 -0.00019 1.99309 A46 2.08231 -0.00005 0.00000 -0.00005 -0.00005 2.08226 A47 2.20750 0.00024 0.00000 0.00023 0.00023 2.20773 A48 2.11736 -0.00005 0.00000 -0.00005 -0.00005 2.11731 A49 2.09216 -0.00132 0.00000 -0.00126 -0.00126 2.09089 A50 2.07367 0.00137 0.00000 0.00131 0.00131 2.07498 A51 2.10808 -0.00018 0.00000 -0.00017 -0.00017 2.10791 A52 2.09540 -0.00015 0.00000 -0.00015 -0.00015 2.09526 A53 2.07945 0.00033 0.00000 0.00031 0.00031 2.07977 A54 2.09354 -0.00109 0.00000 -0.00104 -0.00104 2.09250 A55 2.10410 0.00043 0.00000 0.00041 0.00041 2.10451 A56 2.08550 0.00066 0.00000 0.00063 0.00063 2.08613 A57 2.09186 0.00096 0.00000 0.00092 0.00092 2.09278 A58 2.09531 0.00073 0.00000 0.00070 0.00070 2.09601 A59 2.09601 -0.00169 0.00000 -0.00162 -0.00162 2.09439 A60 2.09114 0.00047 0.00000 0.00045 0.00045 2.09160 A61 2.08719 0.00004 0.00000 0.00003 0.00003 2.08722 A62 2.10485 -0.00051 0.00000 -0.00049 -0.00049 2.10436 A63 2.10385 0.00111 0.00000 0.00107 0.00107 2.10491 A64 2.08088 -0.00083 0.00000 -0.00080 -0.00080 2.08008 A65 2.09843 -0.00028 0.00000 -0.00027 -0.00027 2.09817 A66 2.10745 -0.00455 0.00000 -0.00436 -0.00436 2.10309 A67 2.12410 0.00620 0.00000 0.00594 0.00594 2.13004 A68 2.05068 -0.00165 0.00000 -0.00158 -0.00158 2.04910 A69 2.09538 -0.00029 0.00000 -0.00028 -0.00027 2.09510 A70 2.08445 -0.00004 0.00000 -0.00003 -0.00003 2.08442 A71 2.10323 0.00032 0.00000 0.00031 0.00031 2.10354 A72 2.07266 0.00077 0.00000 0.00073 0.00073 2.07340 A73 2.07583 0.00047 0.00000 0.00045 0.00045 2.07628 A74 2.13468 -0.00123 0.00000 -0.00118 -0.00118 2.13350 A75 2.06438 0.00090 0.00000 0.00087 0.00087 2.06524 A76 2.09511 -0.00017 0.00000 -0.00016 -0.00016 2.09495 A77 2.12370 -0.00074 0.00000 -0.00071 -0.00071 2.12299 A78 2.08043 0.00064 0.00000 0.00062 0.00062 2.08105 A79 2.12196 -0.00033 0.00000 -0.00032 -0.00032 2.12165 A80 2.08079 -0.00031 0.00000 -0.00030 -0.00030 2.08049 A81 2.07965 0.00289 0.00000 0.00278 0.00278 2.08242 A82 2.06267 -0.00451 0.00000 -0.00433 -0.00433 2.05835 A83 2.14082 0.00162 0.00000 0.00155 0.00155 2.14236 A84 3.14308 -0.00028 0.00000 -0.00027 -0.00027 3.14281 A85 3.14460 0.00001 0.00000 0.00001 0.00001 3.14460 D1 -0.00071 -0.00008 0.00000 -0.00008 -0.00008 -0.00079 D2 -3.13971 0.00007 0.00000 0.00007 0.00007 -3.13964 D3 0.00770 0.00008 0.00000 0.00008 0.00008 0.00777 D4 -3.10343 0.00004 0.00000 0.00003 0.00003 -3.10340 D5 1.19054 0.00004 0.00000 0.00004 0.00004 1.19058 D6 -0.92839 0.00054 0.00000 0.00052 0.00052 -0.92787 D7 -3.03040 -0.00027 0.00000 -0.00026 -0.00026 -3.03066 D8 0.01650 -0.00020 0.00000 -0.00019 -0.00019 0.01632 D9 3.05220 -0.00015 0.00000 -0.00015 -0.00015 3.05205 D10 -0.02022 0.00035 0.00000 0.00033 0.00033 -0.01989 D11 3.12738 0.00010 0.00000 0.00010 0.00010 3.12748 D12 -3.04328 0.00029 0.00000 0.00028 0.00028 -3.04300 D13 0.10433 0.00005 0.00000 0.00004 0.00004 0.10437 D14 -1.58994 0.00019 0.00000 0.00019 0.00019 -1.58975 D15 2.55453 -0.00010 0.00000 -0.00009 -0.00009 2.55444 D16 0.50246 -0.00010 0.00000 -0.00009 -0.00009 0.50237 D17 1.42219 0.00023 0.00000 0.00023 0.00023 1.42242 D18 -0.71653 -0.00006 0.00000 -0.00005 -0.00005 -0.71658 D19 -2.76859 -0.00006 0.00000 -0.00005 -0.00005 -2.76865 D20 -0.00843 0.00014 0.00000 0.00013 0.00013 -0.00830 D21 3.12557 0.00012 0.00000 0.00012 0.00012 3.12569 D22 -0.00308 0.00004 0.00000 0.00003 0.00004 -0.00305 D23 -3.13698 0.00006 0.00000 0.00006 0.00006 -3.13693 D24 0.01376 -0.00022 0.00000 -0.00021 -0.00021 0.01356 D25 -3.13411 0.00003 0.00000 0.00003 0.00003 -3.13408 D26 -0.00652 0.00004 0.00000 0.00004 0.00004 -0.00648 D27 3.13246 -0.00011 0.00000 -0.00010 -0.00010 3.13236 D28 0.01280 0.00004 0.00000 0.00003 0.00003 0.01283 D29 3.13988 0.00004 0.00000 0.00004 0.00004 3.13992 D30 0.88091 0.00039 0.00000 0.00037 0.00037 0.88128 D31 3.01027 -0.00104 0.00000 -0.00100 -0.00100 3.00927 D32 -1.16263 0.00078 0.00000 0.00075 0.00075 -1.16188 D33 3.00943 0.00040 0.00000 0.00038 0.00038 3.00981 D34 -1.14440 -0.00103 0.00000 -0.00099 -0.00099 -1.14539 D35 0.96589 0.00079 0.00000 0.00076 0.00076 0.96665 D36 -1.17392 0.00039 0.00000 0.00037 0.00037 -1.17355 D37 0.95544 -0.00104 0.00000 -0.00100 -0.00100 0.95444 D38 3.06573 0.00078 0.00000 0.00075 0.00075 3.06648 D39 -1.02159 -0.00012 0.00000 -0.00012 -0.00012 -1.02171 D40 1.09798 -0.00015 0.00000 -0.00015 -0.00015 1.09784 D41 -3.11953 -0.00050 0.00000 -0.00048 -0.00048 -3.12001 D42 3.13789 0.00047 0.00000 0.00045 0.00045 3.13834 D43 -1.02572 0.00044 0.00000 0.00042 0.00042 -1.02530 D44 1.03996 0.00009 0.00000 0.00008 0.00008 1.04004 D45 1.04498 -0.00040 0.00000 -0.00038 -0.00038 1.04460 D46 -3.11863 -0.00042 0.00000 -0.00041 -0.00041 -3.11904 D47 -1.05296 -0.00078 0.00000 -0.00074 -0.00075 -1.05370 D48 -0.05259 -0.00013 0.00000 -0.00013 -0.00013 -0.05272 D49 3.13707 -0.00006 0.00000 -0.00006 -0.00006 3.13701 D50 2.02447 -0.00028 0.00000 -0.00027 -0.00027 2.02419 D51 -1.06905 -0.00021 0.00000 -0.00020 -0.00020 -1.06926 D52 -2.15695 0.00081 0.00000 0.00078 0.00078 -2.15618 D53 1.03271 0.00088 0.00000 0.00085 0.00085 1.03356 D54 1.00122 -0.00115 0.00000 -0.00110 -0.00110 1.00012 D55 3.09929 -0.00108 0.00000 -0.00104 -0.00104 3.09825 D56 -1.08340 -0.00116 0.00000 -0.00111 -0.00111 -1.08451 D57 -1.12097 0.00075 0.00000 0.00072 0.00072 -1.12026 D58 0.97710 0.00082 0.00000 0.00078 0.00078 0.97788 D59 3.07760 0.00074 0.00000 0.00071 0.00071 3.07830 D60 3.08123 0.00032 0.00000 0.00030 0.00030 3.08154 D61 -1.10388 0.00038 0.00000 0.00037 0.00037 -1.10351 D62 0.99662 0.00030 0.00000 0.00029 0.00029 0.99691 D63 2.33122 0.00000 0.00000 0.00000 0.00000 2.33122 D64 -0.80751 0.00016 0.00000 0.00016 0.00016 -0.80736 D65 -1.82141 0.00023 0.00000 0.00022 0.00022 -1.82119 D66 1.32305 0.00039 0.00000 0.00038 0.00038 1.32342 D67 0.27173 -0.00003 0.00000 -0.00002 -0.00002 0.27170 D68 -2.86700 0.00013 0.00000 0.00013 0.00013 -2.86687 D69 -0.01314 -0.00006 0.00000 -0.00006 -0.00006 -0.01320 D70 -3.13900 -0.00006 0.00000 -0.00006 -0.00006 -3.13906 D71 3.09508 -0.00002 0.00000 -0.00002 -0.00002 3.09505 D72 -0.03078 -0.00003 0.00000 -0.00003 -0.00003 -0.03081 D73 2.84421 -0.00000 0.00000 -0.00000 -0.00000 2.84421 D74 -0.29851 0.00004 0.00000 0.00004 0.00004 -0.29847 D75 -0.31383 -0.00000 0.00000 -0.00000 -0.00000 -0.31383 D76 2.82662 0.00004 0.00000 0.00004 0.00004 2.82667 D77 3.12713 0.00003 0.00000 0.00003 0.00003 3.12716 D78 -0.03868 0.00003 0.00000 0.00003 0.00003 -0.03865 D79 -0.01334 -0.00002 0.00000 -0.00002 -0.00002 -0.01335 D80 3.10404 -0.00001 0.00000 -0.00001 -0.00001 3.10403 D81 -3.12939 -0.00005 0.00000 -0.00005 -0.00005 -3.12944 D82 0.00387 0.00001 0.00000 0.00001 0.00001 0.00388 D83 0.01110 -0.00001 0.00000 -0.00001 -0.00001 0.01109 D84 -3.13883 0.00005 0.00000 0.00005 0.00005 -3.13877 D85 0.00590 0.00002 0.00000 0.00002 0.00002 0.00592 D86 3.13693 -0.00000 0.00000 -0.00000 -0.00000 3.13693 D87 -3.11170 0.00002 0.00000 0.00002 0.00002 -3.11167 D88 0.01934 0.00000 0.00000 0.00000 0.00000 0.01934 D89 -3.14052 -0.00004 0.00000 -0.00004 -0.00004 -3.14056 D90 0.00398 -0.00003 0.00000 -0.00003 -0.00003 0.00395 D91 0.01151 -0.00001 0.00000 -0.00001 -0.00001 0.01150 D92 -3.12717 -0.00000 0.00000 -0.00000 -0.00000 -3.12717 D93 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00616 -0.00001 0.00000 -0.00001 -0.00001 -0.00617 D96 3.13779 -0.00001 0.00000 -0.00001 -0.00001 3.13778 D97 -0.00148 0.00003 0.00000 0.00003 0.00003 -0.00145 D98 -3.13466 -0.00003 0.00000 -0.00003 -0.00003 -3.13468 D99 3.13773 0.00004 0.00000 0.00004 0.00004 3.13777 D100 0.00455 -0.00002 0.00000 -0.00002 -0.00002 0.00453 D101 -3.09523 -0.00019 0.00000 -0.00018 -0.00018 -3.09541 D102 0.02973 -0.00010 0.00000 -0.00009 -0.00009 0.02963 D103 0.00026 -0.00004 0.00000 -0.00004 -0.00004 0.00022 D104 3.12521 0.00005 0.00000 0.00005 0.00005 3.12526 D105 -0.03690 0.00003 0.00000 0.00003 0.00003 -0.03687 D106 3.09352 -0.00011 0.00000 -0.00010 -0.00010 3.09342 D107 -3.13192 0.00019 0.00000 0.00018 0.00018 -3.13174 D108 -0.00150 0.00005 0.00000 0.00005 0.00005 -0.00145 D109 3.13979 0.00006 0.00000 0.00005 0.00005 3.13984 D110 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D111 0.01502 -0.00004 0.00000 -0.00003 -0.00003 0.01498 D112 -3.12310 -0.00009 0.00000 -0.00009 -0.00009 -3.12319 D113 -3.14044 -0.00002 0.00000 -0.00002 -0.00002 -3.14047 D114 -0.00052 -0.00004 0.00000 -0.00004 -0.00004 -0.00056 D115 -0.00233 0.00004 0.00000 0.00003 0.00003 -0.00230 D116 3.13759 0.00001 0.00000 0.00001 0.00001 3.13761 D117 0.00107 -0.00003 0.00000 -0.00003 -0.00003 0.00105 D118 -3.14131 -0.00005 0.00000 -0.00004 -0.00004 -3.14135 D119 -3.13882 -0.00001 0.00000 -0.00001 -0.00001 -3.13883 D120 0.00199 -0.00003 0.00000 -0.00002 -0.00002 0.00196 D121 3.13135 -0.00010 0.00000 -0.00010 -0.00010 3.13125 D122 0.00083 -0.00001 0.00000 -0.00001 -0.00001 0.00082 D123 -0.00947 -0.00009 0.00000 -0.00008 -0.00008 -0.00955 D124 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.052126 0.000002 NO RMS Force 0.004074 0.000001 NO Maximum Displacement 0.080509 0.000006 NO RMS Displacement 0.015131 0.000004 NO Predicted change in Energy=-5.130577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985860 7.969367 6.681312 2 9 0 -2.068951 10.743608 2.826706 3 9 0 2.414538 9.563321 0.009069 4 8 0 1.059683 8.407759 4.450195 5 7 0 1.091443 11.130040 5.104503 6 7 0 2.058880 10.837325 6.002970 7 7 0 2.784137 12.379701 4.510008 8 7 0 -0.506630 7.359930 6.475883 9 7 0 3.782734 4.293136 11.981334 10 6 0 3.048568 11.621229 5.600339 11 6 0 1.552847 12.038422 4.219699 12 6 0 -0.151053 10.404012 5.109309 13 6 0 -0.085647 9.166479 4.169737 14 6 0 -1.375603 8.301365 4.348253 15 6 0 -1.340881 7.075592 3.429960 16 6 0 -1.499944 7.859663 5.781830 17 6 0 -2.191783 7.301391 8.047294 18 6 0 -0.876123 7.046187 7.762790 19 6 0 2.991153 4.769101 11.265183 20 6 0 0.119571 6.472364 8.676747 21 6 0 -0.085007 6.461914 10.063486 22 6 0 0.852677 5.903194 10.912983 23 6 0 2.023931 5.346855 10.389026 24 6 0 2.247725 5.360297 9.008563 25 6 0 1.302529 5.919630 8.161648 26 6 0 0.038768 9.647628 2.734083 27 6 0 1.180323 9.361842 1.989289 28 6 0 1.307509 9.851164 0.700827 29 6 0 0.328725 10.631620 0.106435 30 6 0 -0.817953 10.924404 0.839120 31 6 0 -0.941842 10.430770 2.129490 32 1 0 3.995032 11.649811 6.119546 33 1 0 0.958012 12.413250 3.401416 34 1 0 0.927297 8.013686 5.342010 35 1 0 -2.241909 8.926312 4.097989 36 1 0 -2.730637 7.108397 8.962334 37 1 0 -0.976767 6.915491 10.484854 38 1 0 0.693262 5.900679 11.985088 39 1 0 3.160260 4.930047 8.609591 40 1 0 1.467045 5.927591 7.088572 41 1 0 1.969072 8.769357 2.432109 42 1 0 0.467253 10.999232 -0.904177 43 1 0 -1.617806 11.530865 0.424773 44 1 0 -0.965712 11.071140 4.810219 45 1 0 -0.317815 10.081755 6.142405 46 1 0 -0.445908 6.484598 3.636876 47 1 0 -2.223140 6.447748 3.587201 48 1 0 -1.315364 7.383747 2.381082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836851 0.000000 3 F 8.730625 5.425295 0.000000 4 O 4.640743 4.228506 4.784825 0.000000 5 N 5.394496 3.914816 5.492598 2.799990 0.000000 6 N 5.842494 5.209263 6.138112 3.051605 1.352353 7 N 7.580137 5.390990 5.322316 4.330548 2.186388 8 N 2.561288 5.215996 7.430197 2.766711 4.318361 9 N 9.349800 12.635585 13.152259 9.003509 10.063652 10 C 7.135750 5.886618 5.991601 3.950302 2.077850 11 C 6.573934 4.090770 4.959641 3.671247 1.349419 12 C 4.053989 3.000656 5.770742 2.425972 1.439074 13 C 4.018996 2.867850 4.870273 1.402175 2.472832 14 C 2.854175 2.959795 5.897984 2.439740 3.828790 15 C 3.751810 3.787920 5.656364 2.928865 5.015859 16 C 1.740417 4.168173 7.179859 2.936895 4.227224 17 C 1.715417 6.254477 9.536644 4.973450 5.839361 18 C 2.544178 6.281615 8.791166 4.071181 5.255060 19 C 8.184025 11.511181 12.248148 7.963321 9.056733 20 C 3.983275 7.566779 9.484173 4.742711 5.949740 21 C 4.703877 8.639440 10.814700 6.050261 6.911363 22 C 6.075399 9.866782 11.607380 6.934214 7.817631 23 C 6.761857 10.152109 11.210471 6.750453 7.889293 24 C 6.293946 9.264399 9.933988 5.610453 7.061771 25 C 4.978263 7.943504 8.998754 4.474890 6.044755 26 C 5.248385 2.377442 3.616226 2.350443 2.987401 27 C 6.427375 3.628819 2.342040 2.642136 3.583152 28 C 7.598709 4.088557 1.336748 4.025245 4.590705 29 C 7.829628 3.627846 2.345498 4.934380 5.080438 30 C 6.896613 2.355458 3.604238 4.785278 4.677774 31 C 5.563776 1.361747 4.063734 3.672104 3.670685 32 H 7.911644 6.959590 6.647505 4.681229 3.119503 33 H 6.786747 3.504355 4.663859 4.141767 2.136572 34 H 4.136242 4.770402 5.749218 0.983948 3.129699 35 H 2.853554 2.224554 6.229569 3.360573 4.120767 36 H 2.451422 7.162299 10.614162 6.034424 6.757572 37 H 4.428774 8.631024 11.324929 6.541491 7.140594 38 H 6.778307 10.721929 12.641312 7.949486 8.651428 39 H 7.122536 9.725425 9.797566 5.814420 7.416573 40 H 4.915595 7.338992 8.014713 3.643928 5.580599 41 H 6.576250 4.512095 2.588424 2.242858 3.672158 42 H 8.868129 4.518535 2.586074 5.977959 6.042430 43 H 7.328037 2.567604 4.505978 5.755585 5.422229 44 H 4.147648 2.293195 6.062232 3.365330 2.078932 45 H 3.445442 3.807675 6.734414 2.750153 2.040134 46 H 4.233732 4.629235 5.551726 2.574265 5.108572 47 H 3.531372 4.365379 6.634597 3.919609 5.934014 48 H 4.650322 3.472052 4.928403 3.312201 5.219622 6 7 8 9 10 6 N 0.000000 7 N 2.265802 0.000000 8 N 4.347155 6.316004 0.000000 9 N 9.029890 11.054883 7.623244 0.000000 10 C 1.325180 1.354262 5.618245 9.744590 0.000000 11 C 2.208791 1.310277 5.587494 11.189496 2.077836 12 C 2.422848 3.588572 3.355651 10.002110 3.458367 13 C 3.278942 4.321601 2.959587 9.986736 4.230334 14 C 4.578740 5.827730 2.483591 10.046804 5.671201 15 C 5.685893 6.805574 3.170878 10.349854 6.681364 16 C 4.645493 6.356227 1.310770 8.891606 5.905191 17 C 5.894932 7.941121 2.304886 7.760227 7.218717 18 C 5.107243 7.240474 1.375169 6.861512 6.403937 19 C 8.085998 10.178236 6.471806 1.168766 8.890749 20 C 5.473837 7.704432 2.454324 5.393337 6.674888 21 C 6.342576 8.607747 3.722243 4.831268 7.507164 22 C 7.064616 9.309875 4.863913 3.509828 8.108147 23 C 7.027373 9.197918 5.076307 2.595988 7.959220 24 C 6.250367 8.354446 4.242578 3.511759 7.173327 25 C 5.423623 7.567176 2.861700 4.836000 6.489776 26 C 4.022667 4.260890 4.419512 11.322522 4.601025 27 C 4.365609 4.246612 5.194514 11.502403 4.651328 28 C 5.445162 4.804559 6.545885 12.816718 5.492690 29 C 6.148567 5.336318 7.209136 13.896754 6.209659 30 C 5.911776 5.344937 6.676488 13.758232 6.172905 31 C 4.916651 4.831988 5.339532 12.531999 5.421011 32 H 2.102952 2.142339 6.228564 9.408841 1.079901 33 H 3.234738 2.136548 6.093731 12.146205 3.135760 34 H 3.112922 4.816863 1.941445 8.128753 4.192958 35 H 5.077175 6.112020 3.334535 10.950332 6.124441 36 H 6.752942 8.833040 3.345433 7.711294 8.066467 37 H 6.684551 8.927529 4.060838 5.636404 7.887064 38 H 7.875349 10.110703 5.824131 3.482678 8.890286 39 H 6.550072 8.511486 4.889082 3.487375 7.337574 40 H 5.063032 7.072019 2.514434 5.654465 6.093732 41 H 4.127421 4.244593 4.946483 10.701104 4.397291 42 H 7.090004 6.048722 8.286027 14.899682 7.025581 43 H 6.716792 6.065210 7.432856 14.666447 6.969197 44 H 3.259674 3.982942 4.093686 10.950523 4.128115 45 H 2.497800 4.191346 2.748670 9.187802 3.741170 46 H 5.551450 6.778480 2.971507 9.608012 6.515484 47 H 6.590904 7.817446 3.481805 10.543925 7.655622 48 H 6.035793 6.804248 4.173969 11.300766 6.882135 11 12 13 14 15 11 C 0.000000 12 C 2.523089 0.000000 13 C 3.306843 1.555173 0.000000 14 C 4.749521 2.549482 1.563419 0.000000 15 C 5.798881 3.913347 2.548468 1.531987 0.000000 16 C 5.405720 2.957280 2.511344 1.505225 2.484222 17 C 7.149280 4.735250 4.790596 3.917780 4.700509 18 C 6.586031 4.340700 4.246236 3.672059 4.357783 19 C 10.224999 8.917425 8.896572 8.910071 9.245384 20 C 7.273278 5.315799 5.254857 4.931192 5.479560 21 C 8.241957 6.331538 6.484671 6.141100 6.779194 22 C 9.106663 7.412656 7.549891 7.335675 7.885546 23 C 9.113704 7.627634 7.597329 7.535045 7.920800 24 C 8.247026 6.811562 6.583759 6.595216 6.851360 25 C 7.282942 5.615991 5.329580 5.233263 5.541907 26 C 3.196152 2.499969 1.519238 2.533459 3.000507 27 C 3.503938 3.548690 2.528872 3.636218 3.695800 28 C 4.150512 4.676298 3.800396 4.785884 4.708071 29 C 4.516249 5.030978 4.339212 5.131067 5.145750 30 C 4.276685 4.353169 3.836610 4.416483 4.668968 31 C 3.630012 3.083080 2.548354 3.105709 3.620453 32 H 3.118446 4.445516 5.159518 6.572161 7.525245 33 H 1.078847 2.860762 3.495863 4.821811 5.811739 34 H 4.224855 2.632613 1.931117 2.524612 3.111364 35 H 4.909197 2.752825 2.170782 1.097121 2.164088 36 H 8.071306 5.688686 5.848134 4.954698 5.704355 37 H 8.479124 6.461274 6.763265 6.303775 7.066097 38 H 9.935394 8.262519 8.505990 8.268298 8.871774 39 H 8.507874 7.292535 6.942303 7.078053 7.189729 40 H 6.751300 5.155005 4.628267 4.607038 4.752662 41 H 3.749067 3.786083 2.720097 3.882973 3.849719 42 H 5.339712 6.074422 5.423032 6.185679 6.119562 43 H 4.971128 5.036471 4.686426 5.087439 5.381199 44 H 2.761791 1.094616 2.193733 2.837795 4.243851 45 H 3.320349 1.094964 2.187019 2.740016 4.176246 46 H 5.931245 4.197238 2.757937 2.161258 1.092275 47 H 6.775970 4.718303 3.507097 2.175641 1.094210 48 H 5.768288 4.233302 2.808848 2.171501 1.093507 16 17 18 19 20 16 C 0.000000 17 C 2.433647 0.000000 18 C 2.230493 1.370048 0.000000 19 C 7.732315 6.605311 5.692777 0.000000 20 C 3.595550 2.534927 1.468332 4.224581 0.000000 21 C 4.721052 3.034511 2.502087 3.711125 1.401786 22 C 5.974222 4.408612 3.770795 2.446077 2.421187 23 C 6.321247 5.203476 4.265578 1.427224 2.797365 24 C 5.541089 4.939749 3.761995 2.448374 2.424012 25 C 4.157057 3.759330 2.484904 3.715790 1.403650 26 C 3.853986 6.221768 5.735191 10.261397 6.738256 27 C 4.880956 7.232978 6.551682 10.507834 7.361819 28 C 6.137138 8.527424 7.906167 11.843465 8.743157 29 C 6.575552 8.972214 8.539717 12.883141 9.528558 30 C 5.855606 8.183606 7.936067 12.692511 9.062451 31 C 4.501295 6.809976 6.572198 11.444817 7.724128 32 H 6.683864 7.803951 6.900852 8.650406 6.954455 33 H 5.695882 7.591870 7.154788 11.153722 7.989132 34 H 2.471571 4.189819 3.169946 7.061927 3.761458 35 H 2.126869 4.270819 4.339471 9.799797 5.706442 36 H 3.492079 1.079310 2.209525 6.596537 2.934244 37 H 4.825310 2.750796 2.727057 4.578242 2.160456 38 H 6.864998 5.078553 4.647899 2.660646 3.406033 39 H 6.188407 5.880800 4.635462 2.665834 3.410138 40 H 3.774057 4.024115 2.682586 4.594462 2.152851 41 H 4.907367 7.141284 6.283360 9.750380 6.905964 42 H 7.643915 10.043571 9.620163 13.902443 10.602242 43 H 6.495358 8.736174 8.631855 13.582285 9.833718 44 H 3.397501 5.117901 4.992589 9.850839 6.105459 45 H 2.542663 3.856266 3.485976 8.088042 4.431919 46 H 2.757286 4.813213 4.186124 8.540924 5.071511 47 H 2.707935 4.541158 4.428107 9.431761 5.602891 48 H 3.438845 5.734183 5.410144 10.213213 6.521124 21 22 23 24 25 21 C 0.000000 22 C 1.383135 0.000000 23 C 2.407686 1.398528 0.000000 24 C 2.787124 2.422336 1.398550 0.000000 25 C 2.415847 2.787917 2.410333 1.386908 0.000000 26 C 7.992761 9.032034 9.001981 7.913899 6.704739 27 C 8.671983 9.576111 9.348121 8.149964 7.068364 28 C 10.054129 10.958169 10.708093 9.490541 8.433317 29 C 10.802800 11.807371 11.684782 10.522228 9.382835 30 C 10.273264 11.379203 11.418672 10.348790 9.119409 31 C 8.912591 10.043355 10.142087 9.121660 7.859677 32 H 7.688671 8.116344 7.863902 7.138452 6.652423 33 H 8.993857 9.940601 9.994840 9.102066 8.058883 34 H 5.071991 5.957809 5.812655 4.714617 3.532171 35 H 6.805339 8.072165 8.401610 7.548974 6.173856 36 H 2.937658 4.254137 5.267295 5.276560 4.280268 37 H 1.085597 2.134222 3.387328 3.872392 3.403560 38 H 2.147846 1.083896 2.150539 3.401187 3.871726 39 H 3.871974 3.402583 2.152060 1.084902 2.151997 40 H 3.397717 3.873521 3.397112 2.148871 1.085643 41 H 8.232949 9.021444 8.661932 7.412765 6.433727 42 H 11.881998 12.874914 12.724348 11.542533 10.425412 43 H 10.997660 12.156336 12.279681 11.256096 9.993676 44 H 7.043963 8.201093 8.533961 7.782416 6.550958 45 H 5.341566 6.448941 6.777673 6.090076 4.901648 46 H 6.436775 7.413911 7.279154 6.113487 4.883624 47 H 6.820123 7.963935 8.094097 7.110721 5.799553 48 H 7.834723 8.926689 8.912182 7.791884 6.512445 26 27 28 29 30 26 C 0.000000 27 C 1.392673 0.000000 28 C 2.405257 1.384106 0.000000 29 C 2.820789 2.425427 1.385796 0.000000 30 C 2.440290 2.785246 2.385070 1.391913 0.000000 31 C 1.392997 2.380303 2.727013 2.397380 1.387111 32 H 5.578720 5.496945 6.310343 7.115899 7.181499 33 H 2.989817 3.369660 3.738932 3.798303 3.454862 34 H 3.203207 3.622469 5.006143 5.884141 5.638634 35 H 2.753546 4.043262 4.999442 5.044674 4.079246 36 H 7.273817 8.306442 9.595932 10.009983 9.176431 37 H 8.280720 9.100126 10.467248 11.100698 10.446855 38 H 10.002454 10.589281 11.971558 12.791290 12.318855 39 H 8.156033 8.209102 9.497296 10.622108 10.589557 40 H 5.902561 6.154590 7.498211 8.495522 8.321359 41 H 2.142107 1.081320 2.145999 3.401106 3.866439 42 H 3.904788 3.400244 2.144790 1.084281 2.167127 43 H 3.409360 3.870646 3.384534 2.167709 1.085930 44 H 2.710297 3.935074 4.852111 4.898401 3.976555 45 H 3.454312 4.473372 5.683803 6.095350 5.393053 46 H 3.324862 3.692926 4.798815 5.501078 5.260964 47 H 4.010395 4.756977 5.690332 6.011034 5.437550 48 H 2.661473 3.208553 3.973772 4.292520 3.893754 31 32 33 34 35 31 C 0.000000 32 H 6.463693 0.000000 33 H 3.026130 4.146632 0.000000 34 H 4.433538 4.820474 4.808639 0.000000 35 H 2.797956 7.099547 4.783664 3.524818 0.000000 36 H 7.805493 8.598867 8.524753 5.225589 5.215892 37 H 9.064795 8.135631 9.172994 5.592883 6.814399 38 H 10.969417 8.852050 10.777899 6.974960 8.942931 39 H 9.438056 7.214735 9.379409 5.017174 8.093708 40 H 7.118557 6.330366 7.477834 2.773734 5.629588 41 H 3.365307 5.098894 3.903812 3.181801 4.531241 42 H 3.392909 7.886770 4.558335 6.938297 6.054603 43 H 2.138504 7.996783 4.034085 6.559521 4.545956 44 H 2.756257 5.163155 2.736183 3.635150 2.595427 45 H 4.076114 4.589114 3.817934 2.543196 3.035922 46 H 4.253286 7.250174 6.097159 2.670446 3.065977 47 H 4.430701 8.493521 6.763243 3.931510 2.530718 48 H 3.080125 7.770181 5.612951 3.767419 2.487119 36 37 38 39 40 36 H 0.000000 37 H 2.330523 0.000000 38 H 4.724268 2.463645 0.000000 39 H 6.290652 4.957176 4.292108 0.000000 40 H 4.746138 4.299174 4.957352 2.485069 0.000000 41 H 8.215224 8.772770 10.055666 7.370245 5.478167 42 H 11.077597 12.184915 13.862881 11.601684 9.518674 43 H 9.679183 11.086832 13.064491 11.549544 9.236840 44 H 6.004861 7.033564 8.998033 8.316964 6.129054 45 H 4.755479 5.414454 7.255386 6.687609 4.619312 46 H 5.828346 6.882026 8.445787 6.336321 3.985455 47 H 5.439308 7.024944 8.906694 7.517234 5.113476 48 H 6.737337 8.124348 9.923256 8.052712 5.658856 41 42 43 44 45 41 H 0.000000 42 H 4.284694 0.000000 43 H 4.951870 2.529074 0.000000 44 H 4.423412 5.891764 4.457434 0.000000 45 H 4.551762 7.149294 6.039968 1.781396 0.000000 46 H 3.536060 6.468149 6.095553 4.762699 4.385616 47 H 4.929377 6.937341 6.017097 4.944963 4.833770 48 H 3.565114 5.200229 4.595346 4.429429 4.735177 46 47 48 46 H 0.000000 47 H 1.778309 0.000000 48 H 1.772411 1.776197 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2351687 0.0735663 0.0658391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3366506788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.2823942597 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.006575 0.000357 -0.000780 Rot= 1.000000 -0.000012 0.000035 -0.000146 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24200770 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001636729 -0.000044514 -0.001091995 2 9 0.001911181 0.000226591 -0.002575520 3 9 0.003501794 -0.000914639 -0.002288253 4 8 -0.001641350 -0.002829255 0.007077411 5 7 0.001238783 -0.001135576 0.001006878 6 7 0.000832600 0.003847191 -0.003462666 7 7 0.006828999 0.003261196 -0.000638555 8 7 -0.006533441 0.003675091 -0.005377161 9 7 -0.009816457 0.005880050 -0.008730671 10 6 -0.002195018 -0.003793094 0.003245731 11 6 -0.006775845 -0.002524572 0.000119676 12 6 -0.000849222 0.000761313 0.001271897 13 6 0.001182916 -0.000883925 0.001450824 14 6 -0.001057328 0.000563216 0.001591485 15 6 -0.000476832 -0.000777326 0.000003067 16 6 0.005228726 -0.002160524 0.002965386 17 6 -0.000913862 0.000127714 0.000211635 18 6 0.002030406 -0.000489370 -0.000154716 19 6 0.011402046 -0.006779817 0.009977290 20 6 0.000819334 -0.000361654 -0.001036410 21 6 -0.001527545 0.000981951 -0.001418587 22 6 -0.001051726 0.000325473 0.001799630 23 6 0.001209923 -0.000668441 0.000303766 24 6 -0.000180048 0.000369486 -0.002545085 25 6 -0.001173912 0.000485738 -0.000065382 26 6 -0.000278927 -0.000581290 0.002243394 27 6 0.000022806 -0.000975526 0.002531081 28 6 -0.000562980 0.000492948 -0.000332019 29 6 -0.002339135 0.001333682 -0.000362946 30 6 -0.001304066 0.000607137 0.000326108 31 6 -0.002775177 0.001833540 -0.000922756 32 1 0.000615086 -0.000385224 0.000770338 33 1 -0.001288388 0.000361624 -0.001118370 34 1 0.000548766 0.003403274 -0.007377204 35 1 0.001480842 -0.001839711 0.000903421 36 1 -0.000523342 -0.000225891 0.000974039 37 1 -0.000253523 0.000144320 -0.000008534 38 1 -0.000223312 0.000024267 0.001016397 39 1 0.000210498 -0.000065631 -0.000255032 40 1 -0.000188644 0.000105738 0.000578035 41 1 0.000877769 -0.000746775 0.000594229 42 1 -0.000098951 0.000155913 -0.000235481 43 1 0.000415303 -0.000339813 0.000259060 44 1 0.001570785 -0.001304043 0.000832710 45 1 0.000251603 0.000540338 -0.002066010 46 1 -0.000135810 0.000050058 -0.000050620 47 1 0.000449377 0.000280717 -0.000191469 48 1 -0.000101431 -0.000011953 0.000251956 ------------------------------------------------------------------- Cartesian Forces: Max 0.011402046 RMS 0.002686034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014392549 RMS 0.001555853 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 24 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02819780 RMS(Int)= 0.00008885 Iteration 2 RMS(Cart)= 0.00018148 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28891 -0.00111 0.00000 -0.00387 -0.00387 3.28504 R2 3.24167 -0.00012 0.00000 -0.00040 -0.00040 3.24127 R3 2.57333 -0.00285 0.00000 -0.00989 -0.00989 2.56343 R4 2.52609 0.00428 0.00000 0.01487 0.01487 2.54096 R5 2.64973 -0.00126 0.00000 -0.00439 -0.00439 2.64534 R6 1.85939 -0.00812 0.00000 -0.02822 -0.02822 1.83117 R7 2.55558 -0.00208 0.00000 -0.00721 -0.00721 2.54837 R8 2.55003 -0.00104 0.00000 -0.00360 -0.00361 2.54643 R9 2.71946 -0.00082 0.00000 -0.00286 -0.00286 2.71659 R10 2.50423 -0.00344 0.00000 -0.01197 -0.01196 2.49226 R11 2.55918 0.00271 0.00000 0.00941 0.00941 2.56860 R12 2.47607 0.00743 0.00000 0.02581 0.02580 2.50187 R13 2.47700 -0.00850 0.00000 -0.02952 -0.02952 2.44747 R14 2.59869 0.00017 0.00000 0.00059 0.00059 2.59928 R15 2.20865 -0.01439 0.00000 -0.05000 -0.05000 2.15865 R16 2.04072 0.00090 0.00000 0.00313 0.00313 2.04384 R17 2.03873 0.00168 0.00000 0.00585 0.00585 2.04458 R18 2.93885 -0.00033 0.00000 -0.00116 -0.00116 2.93769 R19 2.06852 -0.00219 0.00000 -0.00761 -0.00761 2.06091 R20 2.06918 -0.00215 0.00000 -0.00746 -0.00746 2.06172 R21 2.95443 -0.00007 0.00000 -0.00025 -0.00025 2.95419 R22 2.87094 0.00101 0.00000 0.00353 0.00353 2.87447 R23 2.89504 0.00035 0.00000 0.00122 0.00122 2.89625 R24 2.84446 -0.00312 0.00000 -0.01084 -0.01084 2.83362 R25 2.07326 -0.00242 0.00000 -0.00842 -0.00842 2.06484 R26 2.06410 -0.00015 0.00000 -0.00052 -0.00052 2.06358 R27 2.06776 -0.00055 0.00000 -0.00191 -0.00191 2.06585 R28 2.06643 -0.00025 0.00000 -0.00086 -0.00086 2.06557 R29 2.58902 0.00077 0.00000 0.00268 0.00268 2.59170 R30 2.03960 0.00113 0.00000 0.00392 0.00392 2.04352 R31 2.77475 -0.00093 0.00000 -0.00325 -0.00325 2.77150 R32 2.69706 0.00220 0.00000 0.00766 0.00766 2.70472 R33 2.64899 0.00033 0.00000 0.00114 0.00114 2.65013 R34 2.65251 -0.00146 0.00000 -0.00507 -0.00507 2.64744 R35 2.61375 0.00243 0.00000 0.00845 0.00846 2.62220 R36 2.05148 0.00027 0.00000 0.00092 0.00092 2.05240 R37 2.64284 0.00323 0.00000 0.01122 0.01122 2.65406 R38 2.04827 0.00104 0.00000 0.00361 0.00361 2.05187 R39 2.64288 0.00261 0.00000 0.00907 0.00908 2.65195 R40 2.62088 -0.00005 0.00000 -0.00017 -0.00017 2.62070 R41 2.05017 0.00030 0.00000 0.00103 0.00103 2.05120 R42 2.05157 -0.00060 0.00000 -0.00208 -0.00208 2.04949 R43 2.63177 0.00149 0.00000 0.00518 0.00519 2.63696 R44 2.63238 0.00376 0.00000 0.01307 0.01307 2.64545 R45 2.61558 0.00362 0.00000 0.01256 0.01257 2.62815 R46 2.04340 0.00129 0.00000 0.00449 0.00449 2.04789 R47 2.61877 0.00286 0.00000 0.00994 0.00994 2.62872 R48 2.63033 -0.00016 0.00000 -0.00055 -0.00056 2.62978 R49 2.04899 0.00026 0.00000 0.00090 0.00090 2.04990 R50 2.62126 -0.00073 0.00000 -0.00252 -0.00252 2.61874 R51 2.05211 -0.00059 0.00000 -0.00206 -0.00206 2.05005 A1 1.56258 -0.00008 0.00000 -0.00027 -0.00027 1.56231 A2 1.86304 -0.00103 0.00000 -0.00357 -0.00357 1.85947 A3 1.91423 0.00032 0.00000 0.00112 0.00112 1.91535 A4 2.10161 -0.00026 0.00000 -0.00090 -0.00090 2.10071 A5 2.26143 -0.00006 0.00000 -0.00020 -0.00020 2.26123 A6 1.77661 0.00300 0.00000 0.01042 0.01043 1.78704 A7 1.78851 -0.00186 0.00000 -0.00645 -0.00646 1.78205 A8 1.95938 0.00115 0.00000 0.00401 0.00401 1.96339 A9 2.01539 -0.00037 0.00000 -0.00128 -0.00127 2.01412 A10 2.12249 -0.00038 0.00000 -0.00133 -0.00133 2.12115 A11 2.14528 0.00075 0.00000 0.00261 0.00261 2.14788 A12 1.92983 -0.00109 0.00000 -0.00379 -0.00380 1.92604 A13 2.14443 0.00009 0.00000 0.00031 0.00031 2.14473 A14 2.20891 0.00100 0.00000 0.00349 0.00349 2.21240 A15 1.94243 -0.00033 0.00000 -0.00114 -0.00114 1.94128 A16 1.91154 0.00006 0.00000 0.00020 0.00020 1.91174 A17 1.85785 0.00020 0.00000 0.00069 0.00069 1.85854 A18 1.92965 0.00027 0.00000 0.00095 0.00096 1.93061 A19 1.92009 -0.00009 0.00000 -0.00031 -0.00031 1.91978 A20 1.90056 -0.00011 0.00000 -0.00040 -0.00040 1.90016 A21 1.92207 0.00003 0.00000 0.00012 0.00012 1.92219 A22 1.93018 -0.00065 0.00000 -0.00226 -0.00226 1.92792 A23 1.86867 -0.00018 0.00000 -0.00064 -0.00064 1.86804 A24 1.91415 0.00013 0.00000 0.00044 0.00044 1.91459 A25 1.89900 -0.00011 0.00000 -0.00039 -0.00039 1.89861 A26 1.92913 0.00079 0.00000 0.00274 0.00274 1.93187 A27 1.93435 0.00060 0.00000 0.00210 0.00210 1.93645 A28 1.91695 -0.00126 0.00000 -0.00438 -0.00438 1.91257 A29 1.88626 0.00060 0.00000 0.00207 0.00207 1.88833 A30 1.91555 0.00035 0.00000 0.00121 0.00121 1.91676 A31 1.91445 -0.00044 0.00000 -0.00152 -0.00152 1.91293 A32 1.89566 0.00014 0.00000 0.00049 0.00049 1.89615 A33 1.91552 0.00007 0.00000 0.00025 0.00025 1.91577 A34 1.93338 0.00014 0.00000 0.00050 0.00050 1.93388 A35 1.92837 -0.00014 0.00000 -0.00048 -0.00048 1.92789 A36 1.89967 -0.00006 0.00000 -0.00022 -0.00022 1.89945 A37 1.89132 0.00004 0.00000 0.00015 0.00015 1.89146 A38 1.89478 -0.00006 0.00000 -0.00021 -0.00021 1.89457 A39 1.97945 0.00125 0.00000 0.00433 0.00433 1.98378 A40 2.14629 0.00061 0.00000 0.00210 0.00210 2.14839 A41 2.15745 -0.00185 0.00000 -0.00644 -0.00644 2.15101 A42 1.93019 -0.00185 0.00000 -0.00644 -0.00644 1.92375 A43 2.11020 0.00098 0.00000 0.00340 0.00340 2.11359 A44 2.24233 0.00088 0.00000 0.00304 0.00304 2.24537 A45 1.99309 -0.00047 0.00000 -0.00164 -0.00164 1.99145 A46 2.08226 0.00016 0.00000 0.00057 0.00057 2.08283 A47 2.20773 0.00031 0.00000 0.00107 0.00107 2.20880 A48 2.11731 -0.00003 0.00000 -0.00009 -0.00009 2.11723 A49 2.09089 -0.00080 0.00000 -0.00279 -0.00278 2.08811 A50 2.07498 0.00083 0.00000 0.00288 0.00287 2.07785 A51 2.10791 -0.00007 0.00000 -0.00025 -0.00025 2.10766 A52 2.09526 -0.00009 0.00000 -0.00030 -0.00030 2.09495 A53 2.07977 0.00016 0.00000 0.00056 0.00056 2.08032 A54 2.09250 -0.00070 0.00000 -0.00242 -0.00242 2.09008 A55 2.10451 0.00027 0.00000 0.00094 0.00094 2.10545 A56 2.08613 0.00043 0.00000 0.00148 0.00148 2.08761 A57 2.09278 0.00052 0.00000 0.00180 0.00180 2.09458 A58 2.09601 0.00039 0.00000 0.00135 0.00135 2.09736 A59 2.09439 -0.00091 0.00000 -0.00315 -0.00315 2.09124 A60 2.09160 0.00019 0.00000 0.00065 0.00065 2.09224 A61 2.08722 0.00007 0.00000 0.00024 0.00024 2.08747 A62 2.10436 -0.00026 0.00000 -0.00089 -0.00089 2.10347 A63 2.10491 0.00066 0.00000 0.00231 0.00230 2.10721 A64 2.08008 -0.00047 0.00000 -0.00165 -0.00164 2.07843 A65 2.09817 -0.00019 0.00000 -0.00066 -0.00066 2.09751 A66 2.10309 -0.00241 0.00000 -0.00839 -0.00839 2.09469 A67 2.13004 0.00327 0.00000 0.01137 0.01136 2.14141 A68 2.04910 -0.00086 0.00000 -0.00298 -0.00297 2.04613 A69 2.09510 -0.00016 0.00000 -0.00055 -0.00055 2.09456 A70 2.08442 -0.00001 0.00000 -0.00005 -0.00006 2.08436 A71 2.10354 0.00018 0.00000 0.00061 0.00060 2.10415 A72 2.07340 0.00044 0.00000 0.00152 0.00152 2.07492 A73 2.07628 0.00025 0.00000 0.00086 0.00086 2.07713 A74 2.13350 -0.00068 0.00000 -0.00238 -0.00238 2.13113 A75 2.06524 0.00045 0.00000 0.00157 0.00157 2.06681 A76 2.09495 -0.00007 0.00000 -0.00025 -0.00025 2.09470 A77 2.12299 -0.00038 0.00000 -0.00132 -0.00132 2.12168 A78 2.08105 0.00034 0.00000 0.00119 0.00119 2.08224 A79 2.12165 -0.00013 0.00000 -0.00045 -0.00045 2.12120 A80 2.08049 -0.00021 0.00000 -0.00074 -0.00074 2.07975 A81 2.08242 0.00146 0.00000 0.00506 0.00507 2.08749 A82 2.05835 -0.00236 0.00000 -0.00821 -0.00821 2.05013 A83 2.14236 0.00091 0.00000 0.00315 0.00314 2.14551 A84 3.14281 -0.00025 0.00000 -0.00086 -0.00086 3.14195 A85 3.14460 0.00002 0.00000 0.00005 0.00005 3.14466 D1 -0.00079 -0.00004 0.00000 -0.00015 -0.00015 -0.00094 D2 -3.13964 0.00004 0.00000 0.00014 0.00014 -3.13951 D3 0.00777 0.00005 0.00000 0.00019 0.00019 0.00796 D4 -3.10340 0.00001 0.00000 0.00004 0.00004 -3.10336 D5 1.19058 0.00006 0.00000 0.00022 0.00022 1.19080 D6 -0.92787 0.00031 0.00000 0.00107 0.00107 -0.92679 D7 -3.03066 -0.00016 0.00000 -0.00055 -0.00055 -3.03121 D8 0.01632 -0.00021 0.00000 -0.00073 -0.00073 0.01559 D9 3.05205 -0.00016 0.00000 -0.00057 -0.00058 3.05148 D10 -0.01989 0.00030 0.00000 0.00103 0.00103 -0.01887 D11 3.12748 0.00008 0.00000 0.00027 0.00027 3.12775 D12 -3.04300 0.00026 0.00000 0.00090 0.00090 -3.04210 D13 0.10437 0.00004 0.00000 0.00014 0.00014 0.10451 D14 -1.58975 0.00009 0.00000 0.00031 0.00031 -1.58944 D15 2.55444 -0.00008 0.00000 -0.00027 -0.00027 2.55416 D16 0.50237 -0.00008 0.00000 -0.00028 -0.00028 0.50209 D17 1.42242 0.00016 0.00000 0.00057 0.00057 1.42299 D18 -0.71658 -0.00000 0.00000 -0.00001 -0.00001 -0.71659 D19 -2.76865 -0.00001 0.00000 -0.00002 -0.00002 -2.76867 D20 -0.00830 0.00013 0.00000 0.00045 0.00045 -0.00785 D21 3.12569 0.00012 0.00000 0.00042 0.00042 3.12611 D22 -0.00305 0.00003 0.00000 0.00011 0.00012 -0.00293 D23 -3.13693 0.00005 0.00000 0.00016 0.00016 -3.13676 D24 0.01356 -0.00020 0.00000 -0.00069 -0.00069 0.01287 D25 -3.13408 0.00003 0.00000 0.00009 0.00009 -3.13398 D26 -0.00648 0.00001 0.00000 0.00003 0.00003 -0.00645 D27 3.13236 -0.00007 0.00000 -0.00024 -0.00024 3.13211 D28 0.01283 0.00004 0.00000 0.00014 0.00014 0.01297 D29 3.13992 0.00005 0.00000 0.00018 0.00018 3.14011 D30 0.88128 0.00015 0.00000 0.00053 0.00053 0.88182 D31 3.00927 -0.00055 0.00000 -0.00192 -0.00192 3.00735 D32 -1.16188 0.00042 0.00000 0.00146 0.00146 -1.16042 D33 3.00981 0.00019 0.00000 0.00066 0.00066 3.01048 D34 -1.14539 -0.00052 0.00000 -0.00179 -0.00179 -1.14718 D35 0.96665 0.00046 0.00000 0.00160 0.00160 0.96824 D36 -1.17355 0.00017 0.00000 0.00058 0.00058 -1.17296 D37 0.95444 -0.00054 0.00000 -0.00187 -0.00187 0.95257 D38 3.06648 0.00044 0.00000 0.00151 0.00151 3.06799 D39 -1.02171 -0.00004 0.00000 -0.00015 -0.00014 -1.02186 D40 1.09784 -0.00005 0.00000 -0.00017 -0.00017 1.09767 D41 -3.12001 -0.00024 0.00000 -0.00085 -0.00085 -3.12086 D42 3.13834 0.00025 0.00000 0.00089 0.00089 3.13923 D43 -1.02530 0.00025 0.00000 0.00086 0.00086 -1.02443 D44 1.04004 0.00005 0.00000 0.00018 0.00018 1.04022 D45 1.04460 -0.00018 0.00000 -0.00064 -0.00063 1.04396 D46 -3.11904 -0.00019 0.00000 -0.00066 -0.00066 -3.11970 D47 -1.05370 -0.00038 0.00000 -0.00134 -0.00134 -1.05504 D48 -0.05272 -0.00001 0.00000 -0.00005 -0.00005 -0.05277 D49 3.13701 0.00003 0.00000 0.00010 0.00010 3.13711 D50 2.02419 -0.00014 0.00000 -0.00048 -0.00048 2.02372 D51 -1.06926 -0.00010 0.00000 -0.00033 -0.00033 -1.06959 D52 -2.15618 0.00043 0.00000 0.00151 0.00150 -2.15467 D53 1.03356 0.00048 0.00000 0.00165 0.00165 1.03521 D54 1.00012 -0.00062 0.00000 -0.00215 -0.00215 0.99797 D55 3.09825 -0.00056 0.00000 -0.00194 -0.00194 3.09631 D56 -1.08451 -0.00063 0.00000 -0.00219 -0.00219 -1.08670 D57 -1.12026 0.00033 0.00000 0.00116 0.00116 -1.11910 D58 0.97788 0.00040 0.00000 0.00137 0.00137 0.97925 D59 3.07830 0.00032 0.00000 0.00112 0.00112 3.07942 D60 3.08154 0.00022 0.00000 0.00075 0.00075 3.08229 D61 -1.10351 0.00028 0.00000 0.00096 0.00096 -1.10255 D62 0.99691 0.00021 0.00000 0.00071 0.00071 0.99762 D63 2.33122 0.00002 0.00000 0.00007 0.00007 2.33129 D64 -0.80736 0.00011 0.00000 0.00037 0.00037 -0.80699 D65 -1.82119 0.00018 0.00000 0.00063 0.00063 -1.82056 D66 1.32342 0.00027 0.00000 0.00092 0.00092 1.32435 D67 0.27170 -0.00006 0.00000 -0.00020 -0.00021 0.27150 D68 -2.86687 0.00003 0.00000 0.00009 0.00009 -2.86678 D69 -0.01320 -0.00005 0.00000 -0.00017 -0.00017 -0.01337 D70 -3.13906 -0.00006 0.00000 -0.00021 -0.00021 -3.13927 D71 3.09505 -0.00001 0.00000 -0.00002 -0.00002 3.09503 D72 -0.03081 -0.00002 0.00000 -0.00006 -0.00006 -0.03087 D73 2.84421 -0.00000 0.00000 -0.00001 -0.00001 2.84420 D74 -0.29847 0.00004 0.00000 0.00013 0.00013 -0.29834 D75 -0.31383 0.00000 0.00000 0.00002 0.00002 -0.31382 D76 2.82667 0.00004 0.00000 0.00015 0.00015 2.82682 D77 3.12716 0.00002 0.00000 0.00008 0.00008 3.12724 D78 -0.03865 0.00003 0.00000 0.00009 0.00009 -0.03856 D79 -0.01335 -0.00002 0.00000 -0.00005 -0.00005 -0.01341 D80 3.10403 -0.00001 0.00000 -0.00004 -0.00004 3.10399 D81 -3.12944 -0.00005 0.00000 -0.00017 -0.00017 -3.12961 D82 0.00388 0.00001 0.00000 0.00002 0.00002 0.00391 D83 0.01109 -0.00001 0.00000 -0.00004 -0.00004 0.01105 D84 -3.13877 0.00004 0.00000 0.00015 0.00015 -3.13862 D85 0.00592 0.00003 0.00000 0.00009 0.00009 0.00601 D86 3.13693 0.00000 0.00000 0.00001 0.00001 3.13694 D87 -3.11167 0.00003 0.00000 0.00009 0.00009 -3.11159 D88 0.01934 0.00000 0.00000 0.00001 0.00001 0.01935 D89 -3.14056 -0.00003 0.00000 -0.00012 -0.00012 -3.14068 D90 0.00395 -0.00002 0.00000 -0.00008 -0.00008 0.00387 D91 0.01150 -0.00001 0.00000 -0.00004 -0.00004 0.01147 D92 -3.12717 0.00000 0.00000 0.00001 0.00001 -3.12717 D93 3.13835 0.00000 0.00000 0.00001 0.00001 3.13836 D94 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D95 -0.00617 -0.00001 0.00000 -0.00003 -0.00003 -0.00620 D96 3.13778 -0.00001 0.00000 -0.00004 -0.00004 3.13773 D97 -0.00145 0.00003 0.00000 0.00011 0.00011 -0.00134 D98 -3.13468 -0.00002 0.00000 -0.00008 -0.00008 -3.13477 D99 3.13777 0.00003 0.00000 0.00012 0.00012 3.13789 D100 0.00453 -0.00002 0.00000 -0.00007 -0.00007 0.00446 D101 -3.09541 -0.00012 0.00000 -0.00041 -0.00041 -3.09582 D102 0.02963 -0.00004 0.00000 -0.00015 -0.00016 0.02948 D103 0.00022 -0.00004 0.00000 -0.00015 -0.00015 0.00007 D104 3.12526 0.00003 0.00000 0.00010 0.00010 3.12537 D105 -0.03687 0.00004 0.00000 0.00014 0.00014 -0.03673 D106 3.09342 -0.00005 0.00000 -0.00017 -0.00017 3.09325 D107 -3.13174 0.00013 0.00000 0.00044 0.00044 -3.13130 D108 -0.00145 0.00004 0.00000 0.00013 0.00013 -0.00132 D109 3.13984 0.00005 0.00000 0.00019 0.00019 3.14003 D110 0.00166 0.00001 0.00000 0.00004 0.00004 0.00170 D111 0.01498 -0.00002 0.00000 -0.00006 -0.00006 0.01492 D112 -3.12319 -0.00006 0.00000 -0.00022 -0.00022 -3.12341 D113 -3.14047 -0.00002 0.00000 -0.00006 -0.00006 -3.14053 D114 -0.00056 -0.00004 0.00000 -0.00012 -0.00012 -0.00069 D115 -0.00230 0.00003 0.00000 0.00009 0.00009 -0.00220 D116 3.13761 0.00001 0.00000 0.00003 0.00003 3.13764 D117 0.00105 -0.00003 0.00000 -0.00011 -0.00011 0.00094 D118 -3.14135 -0.00003 0.00000 -0.00012 -0.00012 -3.14147 D119 -3.13883 -0.00001 0.00000 -0.00005 -0.00005 -3.13887 D120 0.00196 -0.00002 0.00000 -0.00005 -0.00005 0.00191 D121 3.13125 -0.00006 0.00000 -0.00022 -0.00022 3.13103 D122 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D123 -0.00955 -0.00006 0.00000 -0.00022 -0.00022 -0.00977 D124 -3.13999 0.00000 0.00000 0.00001 0.00001 -3.13998 Item Value Threshold Converged? Maximum Force 0.014393 0.000002 NO RMS Force 0.001556 0.000001 NO Maximum Displacement 0.131168 0.000006 NO RMS Displacement 0.028254 0.000004 NO Predicted change in Energy=-1.195587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998853 7.972944 6.685632 2 9 0 -2.068807 10.760196 2.789108 3 9 0 2.453803 9.537405 0.038664 4 8 0 1.039699 8.400099 4.467927 5 7 0 1.077363 11.119194 5.120998 6 7 0 2.036673 10.823104 6.021337 7 7 0 2.789090 12.361213 4.540499 8 7 0 -0.529802 7.371071 6.466362 9 7 0 3.813607 4.326084 11.911922 10 6 0 3.034763 11.593870 5.635201 11 6 0 1.544602 12.024672 4.239191 12 6 0 -0.166436 10.398402 5.120878 13 6 0 -0.099888 9.161148 4.182037 14 6 0 -1.391440 8.297704 4.355895 15 6 0 -1.357282 7.069861 3.439274 16 6 0 -1.515990 7.861896 5.785237 17 6 0 -2.202063 7.308886 8.051678 18 6 0 -0.886552 7.056786 7.757061 19 6 0 3.030132 4.789118 11.221536 20 6 0 0.117600 6.487396 8.661733 21 6 0 -0.075162 6.477366 10.050773 22 6 0 0.874790 5.920420 10.895085 23 6 0 2.047138 5.366041 10.355836 24 6 0 2.252640 5.382947 8.967714 25 6 0 1.294402 5.940048 8.134239 26 6 0 0.035036 9.643027 2.745602 27 6 0 1.186941 9.347651 2.015493 28 6 0 1.333873 9.834357 0.720993 29 6 0 0.361473 10.620939 0.112086 30 6 0 -0.792121 10.921798 0.829933 31 6 0 -0.935443 10.433778 2.118990 32 1 0 3.976166 11.609328 6.167444 33 1 0 0.952683 12.402936 3.416300 34 1 0 0.900374 8.013764 5.345607 35 1 0 -2.253931 8.919420 4.103901 36 1 0 -2.737141 7.116136 8.971421 37 1 0 -0.965241 6.928700 10.479301 38 1 0 0.725426 5.917618 11.970564 39 1 0 3.161607 4.956745 8.555006 40 1 0 1.445290 5.950034 7.060291 41 1 0 1.968012 8.750824 2.471697 42 1 0 0.512858 10.985663 -0.898240 43 1 0 -1.582668 11.530676 0.404286 44 1 0 -0.974671 11.065855 4.819809 45 1 0 -0.338405 10.077481 6.149350 46 1 0 -0.463669 6.477951 3.647998 47 1 0 -2.239700 6.443827 3.595799 48 1 0 -1.330136 7.376630 2.390505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880231 0.000000 3 F 8.738489 5.432694 0.000000 4 O 4.627157 4.248682 4.786598 0.000000 5 N 5.381683 3.932554 5.497887 2.796676 0.000000 6 N 5.824193 5.225537 6.133465 3.045980 1.348539 7 N 7.573558 5.406459 5.324738 4.330826 2.193080 8 N 2.550793 5.232294 7.410143 2.741528 4.294347 9 N 9.328628 12.618491 13.037684 8.927779 9.987494 10 C 7.114705 5.902685 5.990642 3.942459 2.078734 11 C 6.560835 4.093699 4.965639 3.666712 1.347511 12 C 4.043995 3.031017 5.782376 2.423700 1.437559 13 C 4.010464 2.893760 4.881644 1.399852 2.470124 14 C 2.849021 2.996250 5.912803 2.435872 3.826379 15 C 3.748221 3.814125 5.672503 2.927999 5.015255 16 C 1.738369 4.205061 7.182597 2.925152 4.216240 17 C 1.715205 6.294754 9.531620 4.954093 5.819103 18 C 2.539512 6.308211 8.768415 4.041452 5.225797 19 C 8.189007 11.522100 12.162854 7.912790 9.005539 20 C 3.977953 7.584518 9.440218 4.700714 5.908596 21 C 4.702010 8.663084 10.770415 6.008993 6.868593 22 C 6.077620 9.889138 11.551526 6.890891 7.772282 23 C 6.762275 10.163330 11.135964 6.699845 7.838544 24 C 6.284438 9.260933 9.850276 5.551803 7.005928 25 C 4.966203 7.944522 8.934401 4.422507 5.995855 26 C 5.245712 2.382460 3.631681 2.349600 2.984631 27 C 6.420349 3.632307 2.355590 2.633242 3.576944 28 C 7.603571 4.088094 1.344618 4.022828 4.590931 29 C 7.843161 3.618301 2.357389 4.936139 5.084284 30 C 6.917703 2.344016 3.616445 4.790566 4.684781 31 C 5.582793 1.356511 4.076547 3.681649 3.678754 32 H 7.883064 6.976810 6.646232 4.670155 3.120631 33 H 6.777020 3.495908 4.676864 4.139589 2.137647 34 H 4.123264 4.784831 5.735701 0.969014 3.118568 35 H 2.848870 2.269671 6.250666 3.354133 4.119589 36 H 2.455085 7.207415 10.611437 6.016190 6.738002 37 H 4.429215 8.662406 11.291683 6.505491 7.102385 38 H 6.784181 10.749764 12.588104 7.908921 8.607950 39 H 7.109380 9.709936 9.695954 5.750079 7.356105 40 H 4.897238 7.330044 7.949187 3.589941 5.533213 41 H 6.559885 4.520424 2.602759 2.229284 3.663499 42 H 8.883901 4.506924 2.596634 5.979836 6.047124 43 H 7.356517 2.552909 4.516626 5.761119 5.430695 44 H 4.140617 2.326867 6.078647 3.359727 2.074705 45 H 3.434335 3.840783 6.740074 2.745900 2.036436 46 H 4.229584 4.653147 5.558705 2.574306 5.107411 47 H 3.530097 4.394428 6.652249 3.916895 5.931964 48 H 4.646324 3.486120 4.951596 3.313501 5.220961 6 7 8 9 10 6 N 0.000000 7 N 2.263800 0.000000 8 N 4.324509 6.294880 0.000000 9 N 8.948059 10.952205 7.602057 0.000000 10 C 1.318849 1.359243 5.588290 9.634549 0.000000 11 C 2.204982 1.323932 5.560526 11.103488 2.086867 12 C 2.417620 3.595079 3.332732 9.941432 3.455625 13 C 3.272616 4.326095 2.933828 9.921916 4.225619 14 C 4.572013 5.832925 2.460720 9.997991 5.665034 15 C 5.680917 6.812011 3.152573 10.298164 6.676736 16 C 4.630973 6.350349 1.295147 8.856796 5.887231 17 C 5.868466 7.922498 2.305113 7.745119 7.185039 18 C 5.073769 7.210656 1.375481 6.841863 6.361142 19 C 8.027329 10.101038 6.476981 1.142307 8.804079 20 C 5.427053 7.656576 2.453500 5.375450 6.614062 21 C 6.291395 8.554923 3.722016 4.818134 7.439592 22 C 7.009972 9.248195 4.867325 3.494640 8.032428 23 C 6.969041 9.126942 5.078265 2.573582 7.876906 24 C 6.190565 8.281558 4.236907 3.495989 7.091751 25 C 5.372109 7.508689 2.856109 4.818938 6.421818 26 C 4.016164 4.265560 4.396007 11.250284 4.599340 27 C 4.352676 4.245479 5.163749 11.404158 4.643515 28 C 5.437389 4.805340 6.523061 12.717195 5.489841 29 C 6.145438 5.341603 7.192554 13.812261 6.212718 30 C 5.912909 5.353997 6.666769 13.694037 6.179589 31 C 4.920707 4.842609 5.333326 12.480341 5.428820 32 H 2.097886 2.149750 6.193216 9.277452 1.081555 33 H 3.233747 2.153591 6.067974 12.066318 3.148518 34 H 3.104863 4.807885 1.927317 8.074801 4.178114 35 H 5.070489 6.121161 3.309264 10.903162 6.121098 36 H 6.725616 8.813803 3.348531 7.703456 8.030899 37 H 6.637116 8.881247 4.060662 5.627024 7.824905 38 H 7.821538 10.049103 5.829610 3.474662 8.814175 39 H 6.488384 8.430966 4.880359 3.477315 7.252088 40 H 5.017567 7.018430 2.504613 5.637771 6.034086 41 H 4.110839 4.241346 4.909190 10.587842 4.385045 42 H 7.087240 6.054193 8.269811 14.810307 7.029635 43 H 6.719490 6.075386 7.426951 14.609983 6.977616 44 H 3.251275 3.990221 4.069456 10.892666 4.125436 45 H 2.492657 4.193454 2.731627 9.139202 3.733905 46 H 5.546603 6.781576 2.957231 9.550815 6.508504 47 H 6.583971 7.822829 3.467516 10.501679 7.648665 48 H 6.032954 6.814438 4.153695 11.243724 6.882261 11 12 13 14 15 11 C 0.000000 12 C 2.519876 0.000000 13 C 3.302633 1.554558 0.000000 14 C 4.745973 2.549268 1.563288 0.000000 15 C 5.797495 3.914728 2.550729 1.532631 0.000000 16 C 5.393161 2.948989 2.502729 1.499487 2.481139 17 C 7.128197 4.720008 4.777461 3.910713 4.695217 18 C 6.554831 4.316761 4.222319 3.655506 4.343391 19 C 10.164309 8.882575 8.858116 8.888054 9.220347 20 C 7.228876 5.283399 5.221487 4.908631 5.457895 21 C 8.195775 6.299740 6.453322 6.121916 6.760681 22 C 9.056018 7.380918 7.517801 7.317670 7.867178 23 C 9.055565 7.591400 7.558330 7.511176 7.895056 24 C 8.183689 6.767929 6.535434 6.560793 6.814753 25 C 7.228876 5.575959 5.285776 5.200786 5.509138 26 C 3.190898 2.500623 1.521103 2.537276 3.006810 27 C 3.498456 3.546705 2.526781 3.637020 3.699803 28 C 4.149651 4.682741 3.806271 4.795951 4.719512 29 C 4.516996 5.041448 4.348372 5.145876 5.160857 30 C 4.277808 4.367795 3.849113 4.435928 4.686735 31 C 3.629989 3.099024 2.563961 3.126418 3.638273 32 H 3.131001 4.441034 5.152634 6.561993 7.516338 33 H 1.081943 2.859400 3.493343 4.819822 5.811898 34 H 4.210293 2.622038 1.915962 2.512482 3.101946 35 H 4.908131 2.753047 2.168972 1.092667 2.160226 36 H 8.051152 5.675252 5.837412 4.950767 5.701825 37 H 8.438436 6.433476 6.737076 6.289031 7.052347 38 H 9.886419 8.233531 8.477192 8.254036 8.857101 39 H 8.437806 7.244360 6.887469 7.037385 7.145372 40 H 6.698485 5.113410 4.580740 4.568627 4.713829 41 H 3.744515 3.780018 2.714744 3.878330 3.849600 42 H 5.342025 6.085728 5.432635 6.201404 6.135548 43 H 4.972961 5.053117 4.699436 5.109196 5.400075 44 H 2.757387 1.090587 2.190869 2.837530 4.245025 45 H 3.314510 1.091017 2.183318 2.737329 4.174734 46 H 5.928641 4.198531 2.759906 2.161800 1.092002 47 H 6.773532 4.718364 3.508035 2.175811 1.093198 48 H 5.769407 4.235592 2.812046 2.171381 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.431721 0.000000 18 C 2.220920 1.371467 0.000000 19 C 7.724152 6.616124 5.699589 0.000000 20 C 3.582191 2.535320 1.466614 4.233153 0.000000 21 C 4.710382 3.035047 2.501039 3.723401 1.402387 22 C 5.966213 4.413596 3.773705 2.455995 2.425420 23 C 6.309956 5.209558 4.268347 1.431277 2.801881 24 C 5.520499 4.938900 3.757917 2.456998 2.423185 25 C 4.136376 3.755769 2.479098 3.724084 1.400965 26 C 3.849349 6.213474 5.714253 10.216285 6.705626 27 C 4.870757 7.216469 6.520202 10.436896 7.314168 28 C 6.136684 8.521724 7.883618 11.772558 8.702690 29 C 6.581932 8.976554 8.526804 12.827772 9.499585 30 C 5.868733 8.197235 7.932991 12.657203 9.045916 31 C 4.515858 6.823932 6.572238 11.421222 7.712996 32 H 6.659812 7.759810 6.848251 8.541317 6.880712 33 H 5.685706 7.575519 7.127855 11.099898 7.950192 34 H 2.460722 4.176696 3.150242 7.032834 3.733527 35 H 2.118916 4.263971 4.322581 9.779644 5.684429 36 H 3.492726 1.081383 2.214244 6.613582 2.939518 37 H 4.817511 2.750931 2.726387 4.592573 2.161214 38 H 6.860205 5.085615 4.652932 2.673242 3.412105 39 H 6.163720 5.878339 4.629739 2.675026 3.408851 40 H 3.748354 4.016530 2.673551 4.601675 2.148520 41 H 4.889582 7.113711 6.241264 9.663482 6.845705 42 H 7.651340 10.049403 9.607739 13.842789 10.572782 43 H 6.512989 8.757269 8.635020 13.555051 9.824002 44 H 3.389754 5.105515 4.970699 9.819265 6.075831 45 H 2.535370 3.841509 3.465516 8.064794 4.405533 46 H 2.755081 4.806751 4.171124 8.509834 5.047326 47 H 2.707086 4.539229 4.418465 9.416000 5.587705 48 H 3.434273 5.728327 5.394349 10.183039 6.497306 21 22 23 24 25 21 C 0.000000 22 C 1.387610 0.000000 23 C 2.415008 1.404466 0.000000 24 C 2.790955 2.429425 1.403353 0.000000 25 C 2.416096 2.792622 2.414869 1.386817 0.000000 26 C 7.962353 8.998726 8.958617 7.860071 6.658488 27 C 8.625379 9.523156 9.281944 8.073906 7.004452 28 C 10.014967 10.910628 10.644473 9.416347 8.373972 29 C 10.776704 11.774185 11.635714 10.461129 9.334668 30 C 10.261135 11.362203 11.387302 10.304024 9.084288 31 C 8.905417 10.033304 10.120443 9.087342 7.832562 32 H 7.604640 8.020773 7.761599 7.041298 6.572738 33 H 8.954612 9.897541 9.943485 9.043690 8.009035 34 H 5.044876 5.931227 5.781687 4.676482 3.497431 35 H 6.787927 8.056245 8.379283 7.514818 6.140924 36 H 2.942645 4.263363 5.279088 5.282222 4.282219 37 H 1.086084 2.138976 3.395817 3.876725 3.403342 38 H 2.154032 1.085804 2.158357 3.411064 3.878354 39 H 3.876375 3.410890 2.156978 1.085448 2.151833 40 H 3.396003 3.877112 3.400572 2.147479 1.084542 41 H 8.172243 8.953200 8.580365 7.322694 6.357561 42 H 11.855437 12.840179 12.672347 11.478428 10.375678 43 H 10.993781 12.147878 12.256083 11.217685 9.964177 44 H 7.016148 8.173432 8.500988 7.740549 6.512145 45 H 5.315189 6.424563 6.751519 6.057668 4.870749 46 H 6.414551 7.390709 7.248144 6.072622 4.848351 47 H 6.808306 7.953212 8.076924 7.082659 5.774176 48 H 7.814304 8.905624 8.882283 7.750532 6.476299 26 27 28 29 30 26 C 0.000000 27 C 1.395418 0.000000 28 C 2.413012 1.390756 0.000000 29 C 2.828123 2.434259 1.391058 0.000000 30 C 2.447291 2.792880 2.390449 1.391617 0.000000 31 C 1.399914 2.386398 2.731940 2.396807 1.385775 32 H 5.577441 5.489412 6.308412 7.121114 7.190151 33 H 2.984797 3.369259 3.742671 3.800378 3.453608 34 H 3.187998 3.598754 4.988941 5.871756 5.631386 35 H 2.758251 4.047768 5.015328 5.066566 4.106735 36 H 7.268491 8.292346 9.593302 10.018626 9.195107 37 H 8.257010 9.061967 10.438071 11.084761 10.444381 38 H 9.972724 10.539523 11.927442 12.762334 12.306844 39 H 8.092334 8.120628 9.407629 10.545461 10.530460 40 H 5.851799 6.087736 7.435528 8.442130 8.278998 41 H 2.146496 1.083696 2.154331 3.412633 3.876448 42 H 3.912617 3.409884 2.149764 1.084758 2.166479 43 H 3.414959 3.877153 3.388807 2.166261 1.084837 44 H 2.710403 3.935604 4.862742 4.913846 3.996647 45 H 3.451624 4.466330 5.685304 6.101944 5.405083 46 H 3.328773 3.691174 4.802497 5.508891 5.272300 47 H 4.016484 4.761453 5.703563 6.029148 5.458730 48 H 2.669521 3.218887 3.990568 4.310252 3.910634 31 32 33 34 35 31 C 0.000000 32 H 6.472696 0.000000 33 H 3.020864 4.164139 0.000000 34 H 4.431450 4.802498 4.794767 0.000000 35 H 2.823395 7.092807 4.784355 3.508801 0.000000 36 H 7.823597 8.550997 8.510254 5.213807 5.213260 37 H 9.065387 8.057164 9.139566 5.568904 6.802162 38 H 10.963926 8.754374 10.737151 6.950862 8.931504 39 H 9.391806 7.114832 9.312971 4.975820 8.052527 40 H 7.084370 6.263395 7.427064 2.737893 5.589430 41 H 3.374431 5.085496 3.906545 3.153168 4.529605 42 H 3.392024 7.893500 4.562605 6.925891 6.078313 43 H 2.135953 8.007546 4.032502 6.553687 4.577816 44 H 2.774074 5.159676 2.733554 3.620430 2.599272 45 H 4.089890 4.578472 3.813687 2.537618 3.032195 46 H 4.267201 7.238147 6.096326 2.664810 3.061643 47 H 4.449917 8.481318 6.762730 3.922576 2.527238 48 H 3.094455 7.767744 5.614915 3.756827 2.483812 36 37 38 39 40 36 H 0.000000 37 H 2.334195 0.000000 38 H 4.735047 2.470730 0.000000 39 H 6.295364 4.962095 4.303985 0.000000 40 H 4.743938 4.296286 4.962866 2.483252 0.000000 41 H 8.188839 8.720426 9.989972 7.268174 5.401190 42 H 11.088099 12.169312 13.832438 11.520746 9.463889 43 H 9.706532 11.093481 13.061871 11.496041 9.198614 44 H 5.995203 7.010419 8.973737 8.269324 6.086674 45 H 4.742108 5.390382 7.233445 6.652760 4.587723 46 H 5.823640 6.864506 8.425735 6.287720 3.945448 47 H 5.440290 7.017260 8.899750 7.481930 5.081898 48 H 6.734685 8.109403 9.906138 8.002043 5.616500 41 42 43 44 45 41 H 0.000000 42 H 4.297494 0.000000 43 H 4.960756 2.526825 0.000000 44 H 4.419546 5.908913 4.481357 0.000000 45 H 4.539241 7.156672 6.055222 1.774653 0.000000 46 H 3.530257 6.476214 6.107688 4.762681 4.385097 47 H 4.928559 6.957100 6.040984 4.945872 4.831045 48 H 3.573904 5.218964 4.611391 4.431507 4.733608 46 47 48 46 H 0.000000 47 H 1.777126 0.000000 48 H 1.771914 1.774870 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337542 0.0742344 0.0663135 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.5851631005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3137.5307335800 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.81D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.011665 0.001310 -0.002501 Rot= 1.000000 -0.000020 0.000119 -0.000245 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24133605 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001597045 0.000552907 -0.000372191 2 9 -0.000510225 -0.000254413 0.001307270 3 9 -0.002528449 0.000623983 0.001539498 4 8 0.001311579 0.002271534 -0.004847830 5 7 0.001346785 0.000329336 -0.000289228 6 7 -0.001756888 -0.001875342 0.002029558 7 7 -0.005143961 -0.001838278 -0.001074771 8 7 0.005110298 -0.003248848 0.005078387 9 7 0.035567683 -0.021032397 0.031446171 10 6 0.000146666 0.001916492 -0.002462576 11 6 0.005454191 0.001973024 0.001471027 12 6 0.000209044 -0.000284625 -0.000309374 13 6 -0.000393567 0.000405864 -0.001077818 14 6 0.000142999 0.000570671 -0.001144764 15 6 0.000097422 -0.000039713 0.000066008 16 6 -0.005163760 0.002612922 -0.004317390 17 6 0.000636874 -0.000279232 0.000145582 18 6 0.000279544 -0.000513613 0.001461294 19 6 -0.035589820 0.021079885 -0.031524706 20 6 -0.000459926 0.000151555 0.000734228 21 6 0.001216758 -0.000616364 0.000664444 22 6 0.000915789 -0.000376319 -0.001709689 23 6 -0.001831357 0.001040314 -0.001240083 24 6 -0.000319568 0.000017557 0.002089028 25 6 0.000608649 -0.000404569 0.000196545 26 6 -0.000802757 0.001083638 -0.001691248 27 6 -0.000079867 0.000968081 -0.001914349 28 6 -0.000021947 0.000091671 -0.000031385 29 6 0.002170382 -0.001522422 0.000683484 30 6 0.000735938 -0.000285230 -0.000123943 31 6 0.001920614 -0.001565658 0.001182432 32 1 -0.000282061 -0.000042784 -0.000182404 33 1 0.000612469 -0.000154812 0.000592814 34 1 -0.000423417 -0.002387202 0.004944048 35 1 -0.000804719 0.000414851 -0.000358497 36 1 0.000318125 0.000065280 -0.000367934 37 1 0.000109975 -0.000043266 -0.000020626 38 1 0.000029400 0.000004381 -0.000362889 39 1 -0.000046542 0.000037226 0.000062475 40 1 0.000083435 0.000005374 -0.000178991 41 1 -0.000372943 0.000294362 -0.000299186 42 1 0.000064046 -0.000057098 0.000056669 43 1 -0.000151866 0.000059731 0.000033718 44 1 -0.000620635 0.000316100 -0.000257248 45 1 -0.000056376 -0.000076551 0.000415423 46 1 0.000026525 -0.000022758 -0.000009267 47 1 -0.000124748 -0.000029118 0.000001257 48 1 -0.000032748 0.000063872 -0.000032971 ------------------------------------------------------------------- Cartesian Forces: Max 0.035589820 RMS 0.006309454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051925811 RMS 0.003362889 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 24 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00686164 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000983 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 3.28504 0.00054 0.00000 0.00052 0.00052 3.28557 R2 3.24127 0.00164 0.00000 0.00158 0.00158 3.24285 R3 2.56343 0.00101 0.00000 0.00097 0.00097 2.56441 R4 2.54096 -0.00303 0.00000 -0.00291 -0.00291 2.53805 R5 2.64534 0.00081 0.00000 0.00078 0.00078 2.64611 R6 1.83117 0.00549 0.00000 0.00529 0.00529 1.83646 R7 2.54837 -0.00062 0.00000 -0.00059 -0.00059 2.54777 R8 2.54643 0.00041 0.00000 0.00039 0.00039 2.54682 R9 2.71659 0.00048 0.00000 0.00047 0.00047 2.71706 R10 2.49226 0.00164 0.00000 0.00157 0.00157 2.49384 R11 2.56860 -0.00114 0.00000 -0.00109 -0.00109 2.56750 R12 2.50187 -0.00617 0.00000 -0.00594 -0.00594 2.49593 R13 2.44747 0.00825 0.00000 0.00795 0.00795 2.45542 R14 2.59928 0.00039 0.00000 0.00038 0.00038 2.59966 R15 2.15865 0.05193 0.00000 0.05000 0.05000 2.20865 R16 2.04384 -0.00034 0.00000 -0.00032 -0.00032 2.04352 R17 2.04458 -0.00084 0.00000 -0.00081 -0.00081 2.04377 R18 2.93769 0.00017 0.00000 0.00016 0.00016 2.93785 R19 2.06091 0.00072 0.00000 0.00070 0.00070 2.06161 R20 2.06172 0.00042 0.00000 0.00041 0.00041 2.06213 R21 2.95419 0.00071 0.00000 0.00068 0.00068 2.95487 R22 2.87447 -0.00084 0.00000 -0.00081 -0.00081 2.87366 R23 2.89625 0.00000 0.00000 0.00000 0.00000 2.89626 R24 2.83362 0.00199 0.00000 0.00191 0.00191 2.83553 R25 2.06484 0.00095 0.00000 0.00092 0.00092 2.06576 R26 2.06358 0.00003 0.00000 0.00003 0.00003 2.06361 R27 2.06585 0.00012 0.00000 0.00011 0.00011 2.06596 R28 2.06557 0.00005 0.00000 0.00005 0.00005 2.06561 R29 2.59170 0.00017 0.00000 0.00016 0.00016 2.59186 R30 2.04352 -0.00048 0.00000 -0.00046 -0.00046 2.04305 R31 2.77150 0.00035 0.00000 0.00033 0.00033 2.77183 R32 2.70472 -0.00008 0.00000 -0.00008 -0.00008 2.70464 R33 2.65013 -0.00059 0.00000 -0.00057 -0.00057 2.64955 R34 2.64744 0.00044 0.00000 0.00043 0.00043 2.64787 R35 2.62220 -0.00165 0.00000 -0.00159 -0.00159 2.62062 R36 2.05240 -0.00012 0.00000 -0.00011 -0.00011 2.05229 R37 2.65406 -0.00233 0.00000 -0.00225 -0.00225 2.65181 R38 2.05187 -0.00036 0.00000 -0.00035 -0.00035 2.05152 R39 2.65195 -0.00218 0.00000 -0.00210 -0.00210 2.64985 R40 2.62070 -0.00029 0.00000 -0.00028 -0.00028 2.62043 R41 2.05120 -0.00008 0.00000 -0.00007 -0.00007 2.05113 R42 2.04949 0.00019 0.00000 0.00018 0.00018 2.04967 R43 2.63696 -0.00089 0.00000 -0.00086 -0.00086 2.63610 R44 2.64545 -0.00362 0.00000 -0.00348 -0.00348 2.64197 R45 2.62815 -0.00257 0.00000 -0.00247 -0.00247 2.62567 R46 2.04789 -0.00056 0.00000 -0.00054 -0.00054 2.04735 R47 2.62872 -0.00277 0.00000 -0.00267 -0.00267 2.62605 R48 2.62978 0.00015 0.00000 0.00015 0.00015 2.62992 R49 2.04990 -0.00006 0.00000 -0.00006 -0.00006 2.04983 R50 2.61874 0.00021 0.00000 0.00020 0.00020 2.61893 R51 2.05005 0.00013 0.00000 0.00013 0.00013 2.05017 A1 1.56231 0.00034 0.00000 0.00033 0.00033 1.56264 A2 1.85947 0.00076 0.00000 0.00074 0.00074 1.86021 A3 1.91535 0.00041 0.00000 0.00039 0.00039 1.91574 A4 2.10071 -0.00034 0.00000 -0.00033 -0.00033 2.10038 A5 2.26123 -0.00006 0.00000 -0.00006 -0.00006 2.26118 A6 1.78704 -0.00252 0.00000 -0.00243 -0.00243 1.78462 A7 1.78205 0.00024 0.00000 0.00023 0.00023 1.78228 A8 1.96339 0.00005 0.00000 0.00005 0.00005 1.96344 A9 2.01412 0.00084 0.00000 0.00081 0.00081 2.01493 A10 2.12115 -0.00043 0.00000 -0.00041 -0.00041 2.12074 A11 2.14788 -0.00041 0.00000 -0.00039 -0.00039 2.14749 A12 1.92604 0.00104 0.00000 0.00100 0.00100 1.92704 A13 2.14473 -0.00031 0.00000 -0.00029 -0.00029 2.14444 A14 2.21240 -0.00074 0.00000 -0.00071 -0.00071 2.21169 A15 1.94128 0.00011 0.00000 0.00011 0.00011 1.94139 A16 1.91174 0.00011 0.00000 0.00010 0.00010 1.91184 A17 1.85854 -0.00010 0.00000 -0.00010 -0.00010 1.85844 A18 1.93061 -0.00016 0.00000 -0.00016 -0.00016 1.93045 A19 1.91978 0.00003 0.00000 0.00003 0.00003 1.91981 A20 1.90016 0.00002 0.00000 0.00002 0.00002 1.90018 A21 1.92219 -0.00010 0.00000 -0.00010 -0.00010 1.92209 A22 1.92792 0.00057 0.00000 0.00055 0.00055 1.92846 A23 1.86804 0.00003 0.00000 0.00003 0.00003 1.86806 A24 1.91459 -0.00007 0.00000 -0.00007 -0.00007 1.91452 A25 1.89861 0.00004 0.00000 0.00004 0.00004 1.89865 A26 1.93187 -0.00047 0.00000 -0.00045 -0.00045 1.93142 A27 1.93645 -0.00036 0.00000 -0.00035 -0.00035 1.93610 A28 1.91257 0.00098 0.00000 0.00094 0.00094 1.91351 A29 1.88833 -0.00018 0.00000 -0.00017 -0.00017 1.88815 A30 1.91676 -0.00030 0.00000 -0.00029 -0.00029 1.91647 A31 1.91293 0.00015 0.00000 0.00015 0.00015 1.91308 A32 1.89615 -0.00029 0.00000 -0.00027 -0.00027 1.89587 A33 1.91577 0.00005 0.00000 0.00005 0.00005 1.91582 A34 1.93388 -0.00003 0.00000 -0.00003 -0.00003 1.93385 A35 1.92789 -0.00008 0.00000 -0.00008 -0.00008 1.92781 A36 1.89945 0.00002 0.00000 0.00002 0.00002 1.89947 A37 1.89146 0.00003 0.00000 0.00003 0.00003 1.89149 A38 1.89457 0.00002 0.00000 0.00002 0.00002 1.89459 A39 1.98378 -0.00155 0.00000 -0.00149 -0.00149 1.98229 A40 2.14839 -0.00061 0.00000 -0.00058 -0.00058 2.14781 A41 2.15101 0.00216 0.00000 0.00208 0.00208 2.15308 A42 1.92375 0.00169 0.00000 0.00163 0.00163 1.92538 A43 2.11359 -0.00075 0.00000 -0.00072 -0.00072 2.11287 A44 2.24537 -0.00094 0.00000 -0.00090 -0.00090 2.24447 A45 1.99145 -0.00053 0.00000 -0.00051 -0.00051 1.99094 A46 2.08283 0.00029 0.00000 0.00028 0.00028 2.08311 A47 2.20880 0.00024 0.00000 0.00023 0.00023 2.20903 A48 2.11723 0.00013 0.00000 0.00012 0.00012 2.11735 A49 2.08811 0.00044 0.00000 0.00042 0.00042 2.08853 A50 2.07785 -0.00056 0.00000 -0.00054 -0.00054 2.07731 A51 2.10766 0.00002 0.00000 0.00002 0.00002 2.10768 A52 2.09495 0.00002 0.00000 0.00002 0.00002 2.09497 A53 2.08032 -0.00004 0.00000 -0.00004 -0.00004 2.08029 A54 2.09008 0.00046 0.00000 0.00044 0.00044 2.09052 A55 2.10545 -0.00025 0.00000 -0.00024 -0.00024 2.10521 A56 2.08761 -0.00021 0.00000 -0.00020 -0.00020 2.08741 A57 2.09458 -0.00027 0.00000 -0.00026 -0.00026 2.09433 A58 2.09736 -0.00021 0.00000 -0.00020 -0.00020 2.09716 A59 2.09124 0.00047 0.00000 0.00045 0.00045 2.09169 A60 2.09224 -0.00002 0.00000 -0.00002 -0.00002 2.09222 A61 2.08747 -0.00003 0.00000 -0.00002 -0.00002 2.08744 A62 2.10347 0.00004 0.00000 0.00004 0.00004 2.10352 A63 2.10721 -0.00036 0.00000 -0.00035 -0.00035 2.10687 A64 2.07843 0.00023 0.00000 0.00022 0.00022 2.07865 A65 2.09751 0.00013 0.00000 0.00013 0.00013 2.09764 A66 2.09469 0.00143 0.00000 0.00138 0.00138 2.09608 A67 2.14141 -0.00197 0.00000 -0.00190 -0.00190 2.13951 A68 2.04613 0.00054 0.00000 0.00052 0.00052 2.04665 A69 2.09456 0.00012 0.00000 0.00012 0.00012 2.09468 A70 2.08436 0.00001 0.00000 0.00001 0.00001 2.08437 A71 2.10415 -0.00013 0.00000 -0.00013 -0.00013 2.10402 A72 2.07492 -0.00023 0.00000 -0.00022 -0.00022 2.07469 A73 2.07713 -0.00017 0.00000 -0.00017 -0.00017 2.07697 A74 2.13113 0.00041 0.00000 0.00039 0.00039 2.13152 A75 2.06681 -0.00034 0.00000 -0.00033 -0.00033 2.06648 A76 2.09470 0.00009 0.00000 0.00008 0.00008 2.09478 A77 2.12168 0.00025 0.00000 0.00024 0.00024 2.12192 A78 2.08224 -0.00020 0.00000 -0.00019 -0.00019 2.08205 A79 2.12120 0.00020 0.00000 0.00020 0.00020 2.12139 A80 2.07975 -0.00001 0.00000 -0.00001 -0.00001 2.07974 A81 2.08749 -0.00102 0.00000 -0.00099 -0.00099 2.08650 A82 2.05013 0.00156 0.00000 0.00150 0.00150 2.05163 A83 2.14551 -0.00053 0.00000 -0.00051 -0.00051 2.14499 A84 3.14195 -0.00017 0.00000 -0.00016 -0.00016 3.14179 A85 3.14466 0.00001 0.00000 0.00001 0.00001 3.14466 D1 -0.00094 0.00002 0.00000 0.00002 0.00002 -0.00092 D2 -3.13951 -0.00003 0.00000 -0.00003 -0.00003 -3.13953 D3 0.00796 0.00001 0.00000 0.00001 0.00001 0.00797 D4 -3.10336 -0.00003 0.00000 -0.00003 -0.00003 -3.10339 D5 1.19080 0.00008 0.00000 0.00007 0.00007 1.19088 D6 -0.92679 -0.00014 0.00000 -0.00013 -0.00013 -0.92693 D7 -3.03121 0.00008 0.00000 0.00008 0.00008 -3.03113 D8 0.01559 -0.00021 0.00000 -0.00021 -0.00021 0.01538 D9 3.05148 -0.00016 0.00000 -0.00015 -0.00015 3.05133 D10 -0.01887 0.00021 0.00000 0.00020 0.00020 -0.01866 D11 3.12775 0.00005 0.00000 0.00005 0.00005 3.12780 D12 -3.04210 0.00016 0.00000 0.00015 0.00015 -3.04195 D13 0.10451 0.00000 0.00000 0.00000 0.00000 0.10451 D14 -1.58944 -0.00007 0.00000 -0.00007 -0.00007 -1.58951 D15 2.55416 -0.00001 0.00000 -0.00001 -0.00001 2.55415 D16 0.50209 -0.00003 0.00000 -0.00003 -0.00003 0.50206 D17 1.42299 0.00003 0.00000 0.00002 0.00002 1.42301 D18 -0.71659 0.00008 0.00000 0.00008 0.00008 -0.71651 D19 -2.76867 0.00006 0.00000 0.00006 0.00006 -2.76860 D20 -0.00785 0.00011 0.00000 0.00010 0.00010 -0.00775 D21 3.12611 0.00010 0.00000 0.00010 0.00010 3.12621 D22 -0.00293 0.00002 0.00000 0.00002 0.00002 -0.00291 D23 -3.13676 0.00003 0.00000 0.00002 0.00002 -3.13674 D24 0.01287 -0.00015 0.00000 -0.00014 -0.00014 0.01273 D25 -3.13398 0.00002 0.00000 0.00002 0.00002 -3.13397 D26 -0.00645 -0.00004 0.00000 -0.00004 -0.00004 -0.00649 D27 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D28 0.01297 0.00004 0.00000 0.00004 0.00004 0.01301 D29 3.14011 0.00007 0.00000 0.00006 0.00006 3.14017 D30 0.88182 -0.00026 0.00000 -0.00025 -0.00025 0.88157 D31 3.00735 0.00034 0.00000 0.00032 0.00032 3.00767 D32 -1.16042 -0.00026 0.00000 -0.00025 -0.00025 -1.16066 D33 3.01048 -0.00016 0.00000 -0.00015 -0.00015 3.01032 D34 -1.14718 0.00044 0.00000 0.00042 0.00042 -1.14676 D35 0.96824 -0.00016 0.00000 -0.00015 -0.00015 0.96809 D36 -1.17296 -0.00022 0.00000 -0.00021 -0.00021 -1.17317 D37 0.95257 0.00037 0.00000 0.00036 0.00036 0.95293 D38 3.06799 -0.00022 0.00000 -0.00021 -0.00021 3.06778 D39 -1.02186 0.00009 0.00000 0.00008 0.00008 -1.02177 D40 1.09767 0.00013 0.00000 0.00012 0.00012 1.09779 D41 -3.12086 0.00023 0.00000 0.00022 0.00022 -3.12064 D42 3.13923 -0.00011 0.00000 -0.00010 -0.00010 3.13913 D43 -1.02443 -0.00007 0.00000 -0.00006 -0.00006 -1.02450 D44 1.04022 0.00004 0.00000 0.00004 0.00004 1.04026 D45 1.04396 0.00019 0.00000 0.00018 0.00018 1.04414 D46 -3.11970 0.00023 0.00000 0.00022 0.00022 -3.11948 D47 -1.05504 0.00033 0.00000 0.00032 0.00032 -1.05472 D48 -0.05277 0.00020 0.00000 0.00019 0.00019 -0.05258 D49 3.13711 0.00018 0.00000 0.00017 0.00017 3.13728 D50 2.02372 0.00011 0.00000 0.00011 0.00011 2.02382 D51 -1.06959 0.00009 0.00000 0.00009 0.00009 -1.06950 D52 -2.15467 -0.00024 0.00000 -0.00023 -0.00023 -2.15490 D53 1.03521 -0.00026 0.00000 -0.00025 -0.00025 1.03496 D54 0.99797 0.00037 0.00000 0.00036 0.00036 0.99833 D55 3.09631 0.00041 0.00000 0.00040 0.00040 3.09671 D56 -1.08670 0.00036 0.00000 0.00035 0.00035 -1.08635 D57 -1.11910 -0.00042 0.00000 -0.00040 -0.00040 -1.11950 D58 0.97925 -0.00038 0.00000 -0.00037 -0.00037 0.97888 D59 3.07942 -0.00043 0.00000 -0.00042 -0.00042 3.07901 D60 3.08229 0.00002 0.00000 0.00002 0.00002 3.08231 D61 -1.10255 0.00006 0.00000 0.00006 0.00006 -1.10249 D62 0.99762 0.00001 0.00000 0.00001 0.00001 0.99763 D63 2.33129 0.00006 0.00000 0.00006 0.00006 2.33135 D64 -0.80699 0.00001 0.00000 0.00001 0.00001 -0.80698 D65 -1.82056 0.00006 0.00000 0.00005 0.00005 -1.82050 D66 1.32435 0.00001 0.00000 0.00001 0.00001 1.32435 D67 0.27150 -0.00011 0.00000 -0.00011 -0.00011 0.27139 D68 -2.86678 -0.00016 0.00000 -0.00015 -0.00015 -2.86694 D69 -0.01337 -0.00004 0.00000 -0.00004 -0.00004 -0.01340 D70 -3.13927 -0.00006 0.00000 -0.00006 -0.00006 -3.13933 D71 3.09503 0.00002 0.00000 0.00002 0.00002 3.09505 D72 -0.03087 -0.00000 0.00000 -0.00000 -0.00000 -0.03087 D73 2.84420 -0.00001 0.00000 -0.00001 -0.00001 2.84419 D74 -0.29834 0.00001 0.00000 0.00001 0.00001 -0.29833 D75 -0.31382 0.00001 0.00000 0.00001 0.00001 -0.31381 D76 2.82682 0.00004 0.00000 0.00003 0.00003 2.82685 D77 3.12724 0.00002 0.00000 0.00002 0.00002 3.12725 D78 -0.03856 0.00002 0.00000 0.00002 0.00002 -0.03854 D79 -0.01341 -0.00001 0.00000 -0.00001 -0.00001 -0.01342 D80 3.10399 -0.00001 0.00000 -0.00001 -0.00001 3.10398 D81 -3.12961 -0.00005 0.00000 -0.00004 -0.00004 -3.12965 D82 0.00391 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D83 0.01105 -0.00002 0.00000 -0.00002 -0.00002 0.01103 D84 -3.13862 0.00002 0.00000 0.00002 0.00002 -3.13860 D85 0.00601 0.00003 0.00000 0.00003 0.00003 0.00604 D86 3.13694 0.00001 0.00000 0.00001 0.00001 3.13695 D87 -3.11159 0.00003 0.00000 0.00003 0.00003 -3.11156 D88 0.01935 0.00000 0.00000 0.00000 0.00000 0.01935 D89 -3.14068 -0.00003 0.00000 -0.00003 -0.00003 -3.14071 D90 0.00387 -0.00002 0.00000 -0.00002 -0.00002 0.00386 D91 0.01147 -0.00001 0.00000 -0.00001 -0.00001 0.01146 D92 -3.12717 0.00001 0.00000 0.00001 0.00001 -3.12716 D93 3.13836 0.00001 0.00000 0.00001 0.00001 3.13837 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00620 -0.00001 0.00000 -0.00001 -0.00001 -0.00621 D96 3.13773 -0.00001 0.00000 -0.00001 -0.00001 3.13772 D97 -0.00134 0.00002 0.00000 0.00002 0.00002 -0.00132 D98 -3.13477 -0.00002 0.00000 -0.00002 -0.00002 -3.13479 D99 3.13789 0.00003 0.00000 0.00003 0.00003 3.13792 D100 0.00446 -0.00001 0.00000 -0.00001 -0.00001 0.00445 D101 -3.09582 0.00001 0.00000 0.00001 0.00001 -3.09581 D102 0.02948 0.00005 0.00000 0.00005 0.00005 0.02953 D103 0.00007 -0.00004 0.00000 -0.00004 -0.00004 0.00003 D104 3.12537 -0.00000 0.00000 -0.00000 -0.00000 3.12536 D105 -0.03673 0.00005 0.00000 0.00005 0.00005 -0.03668 D106 3.09325 0.00006 0.00000 0.00005 0.00005 3.09330 D107 -3.13130 0.00001 0.00000 0.00001 0.00001 -3.13129 D108 -0.00132 0.00001 0.00000 0.00001 0.00001 -0.00131 D109 3.14003 0.00005 0.00000 0.00005 0.00005 3.14008 D110 0.00170 0.00003 0.00000 0.00003 0.00003 0.00173 D111 0.01492 0.00001 0.00000 0.00001 0.00001 0.01493 D112 -3.12341 -0.00001 0.00000 -0.00001 -0.00001 -3.12342 D113 -3.14053 -0.00001 0.00000 -0.00001 -0.00001 -3.14054 D114 -0.00069 -0.00002 0.00000 -0.00002 -0.00002 -0.00071 D115 -0.00220 0.00001 0.00000 0.00001 0.00001 -0.00219 D116 3.13764 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D117 0.00094 -0.00004 0.00000 -0.00003 -0.00003 0.00090 D118 -3.14147 -0.00001 0.00000 -0.00001 -0.00001 -3.14148 D119 -3.13887 -0.00002 0.00000 -0.00002 -0.00002 -3.13890 D120 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D121 3.13103 0.00001 0.00000 0.00001 0.00001 3.13104 D122 0.00082 0.00003 0.00000 0.00002 0.00002 0.00084 D123 -0.00977 -0.00001 0.00000 -0.00001 -0.00001 -0.00978 D124 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 Item Value Threshold Converged? Maximum Force 0.051926 0.000002 NO RMS Force 0.003363 0.000001 NO Maximum Displacement 0.053608 0.000006 NO RMS Displacement 0.006863 0.000004 NO Predicted change in Energy=-1.501076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996651 7.972369 6.683659 2 9 0 -2.068272 10.757973 2.795538 3 9 0 2.446003 9.543229 0.032153 4 8 0 1.043529 8.402337 4.463231 5 7 0 1.080177 11.121583 5.116946 6 7 0 2.040083 10.825659 6.016234 7 7 0 2.787719 12.364792 4.532842 8 7 0 -0.525290 7.368592 6.468671 9 7 0 3.821903 4.310641 11.940291 10 6 0 3.036472 11.598380 5.626781 11 6 0 1.545970 12.027675 4.234688 12 6 0 -0.163417 10.399949 5.117964 13 6 0 -0.097288 9.162833 4.178771 14 6 0 -1.388769 8.298836 4.353662 15 6 0 -1.354702 7.071383 3.436513 16 6 0 -1.513184 7.861705 5.783675 17 6 0 -2.200579 7.307156 8.050610 18 6 0 -0.884502 7.054189 7.758871 19 6 0 3.022453 4.784707 11.231661 20 6 0 0.117627 6.484046 8.665593 21 6 0 -0.077726 6.473898 10.053964 22 6 0 0.869731 5.916629 10.899487 23 6 0 2.042010 5.362037 10.363413 24 6 0 2.251111 5.378469 8.976948 25 6 0 1.295550 5.935880 8.140857 26 6 0 0.035421 9.644859 2.742634 27 6 0 1.185409 9.351250 2.009668 28 6 0 1.328641 9.838524 0.716373 29 6 0 0.355355 10.623877 0.110524 30 6 0 -0.796868 10.923260 0.831335 31 6 0 -0.936507 10.434079 2.120469 32 1 0 3.978949 11.615415 6.156721 33 1 0 0.952909 12.405427 3.412948 34 1 0 0.905782 8.014305 5.343501 35 1 0 -2.251902 8.920790 4.102347 36 1 0 -2.736883 7.114383 8.969346 37 1 0 -0.968308 6.925627 10.480877 38 1 0 0.718110 5.913858 11.974463 39 1 0 3.160917 4.951641 8.566844 40 1 0 1.449233 5.945601 7.067205 41 1 0 1.967989 8.754983 2.463337 42 1 0 0.504264 10.989274 -0.899892 43 1 0 -1.589114 11.531742 0.408116 44 1 0 -0.972690 11.067128 4.817740 45 1 0 -0.334090 10.078721 6.146785 46 1 0 -0.460832 6.479586 3.644538 47 1 0 -2.236954 6.445047 3.593195 48 1 0 -1.328144 7.378689 2.387860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872264 0.000000 3 F 8.736854 5.430523 0.000000 4 O 4.630143 4.244234 4.785709 0.000000 5 N 5.384484 3.928598 5.496526 2.796960 0.000000 6 N 5.827127 5.220732 6.133402 3.045887 1.348224 7 N 7.574848 5.401920 5.322987 4.329907 2.191448 8 N 2.553114 5.230736 7.415281 2.748020 4.299956 9 N 9.355913 12.644712 13.079633 8.964807 10.023174 10 C 7.117831 5.897511 5.989337 3.942126 2.077102 11 C 6.563412 4.092193 4.964255 3.667119 1.347719 12 C 4.046203 3.024949 5.780010 2.424015 1.437806 13 C 4.012228 2.888353 4.879290 1.400263 2.470486 14 C 2.849693 2.989453 5.910112 2.436963 3.827035 15 C 3.748564 3.809327 5.669660 2.928668 5.015637 16 C 1.738646 4.198267 7.182109 2.927907 4.218632 17 C 1.716040 6.288197 9.533436 4.959128 5.824054 18 C 2.541713 6.305077 8.774380 4.049204 5.232918 19 C 8.189940 11.522307 12.182151 7.925594 9.017659 20 C 3.980188 7.583017 9.450726 4.711367 5.918289 21 C 4.703668 8.660272 10.780848 6.019334 6.878652 22 C 6.078502 9.886580 11.564420 6.901764 7.782906 23 C 6.763322 10.162837 11.152600 6.712118 7.850025 24 C 6.287010 9.263150 9.868766 5.565579 7.018123 25 C 4.969275 7.946088 8.949166 4.435297 6.006824 26 C 5.246175 2.380619 3.628766 2.349595 2.984893 27 C 6.421614 3.630827 2.352980 2.634490 3.577755 28 C 7.602578 4.087460 1.343076 4.022793 4.590536 29 C 7.840443 3.619565 2.354729 4.935066 5.083045 30 C 6.913501 2.345609 3.613778 4.788819 4.682852 31 C 5.579150 1.357026 4.073825 3.679273 3.676758 32 H 7.887234 6.971488 6.644863 4.669954 3.118955 33 H 6.778538 3.496117 4.674535 4.139570 2.137303 34 H 4.126350 4.781718 5.737622 0.971812 3.120404 35 H 2.849092 2.262014 6.246937 3.355428 4.120152 36 H 2.455195 7.199909 10.612964 6.021247 6.743040 37 H 4.430430 8.658015 11.299786 6.514616 7.111546 38 H 6.784506 10.746256 12.600662 7.919408 8.618412 39 H 7.112441 9.714210 9.717753 5.764571 7.368816 40 H 4.901099 7.333410 7.964197 3.602892 5.543510 41 H 6.562869 4.518156 2.600093 2.231269 3.664785 42 H 8.880787 4.508619 2.594245 5.978807 6.045786 43 H 7.350696 2.555014 4.514167 5.759161 5.428299 44 H 4.141933 2.320598 6.075489 3.360346 2.075272 45 H 3.437177 3.834009 6.738277 2.746352 2.036733 46 H 4.230252 4.648576 5.557421 2.574943 5.107919 47 H 3.529988 4.389310 6.649047 3.917845 5.932551 48 H 4.646532 3.483325 4.947603 3.313586 5.220841 6 7 8 9 10 6 N 0.000000 7 N 2.264584 0.000000 8 N 4.328642 6.299641 0.000000 9 N 8.984140 10.991323 7.628091 0.000000 10 C 1.319683 1.358664 5.593391 9.674112 0.000000 11 C 2.205198 1.320789 5.566674 11.140413 2.084182 12 C 2.417340 3.593352 3.338335 9.975299 3.454623 13 C 3.272555 4.324485 2.940430 9.957159 4.224816 14 C 4.572308 5.831565 2.466620 10.030640 5.664854 15 C 5.681031 6.810416 3.157569 10.331175 6.676330 16 C 4.633013 6.351389 1.299352 8.886908 5.889543 17 C 5.873820 7.927010 2.304972 7.770393 7.191401 18 C 5.080745 7.217685 1.375681 6.867429 6.369420 19 C 8.041071 10.118644 6.476806 1.168766 8.822755 20 C 5.437329 7.667607 2.454023 5.400832 6.626496 21 C 6.302872 8.567157 3.722246 4.842005 7.453757 22 C 7.022426 9.262379 4.866869 3.518208 8.048509 23 C 6.982057 9.142768 5.078021 2.600000 7.894087 24 C 6.203405 8.297393 4.237976 3.519808 7.108284 25 C 5.383149 7.521652 2.857329 4.843507 6.435471 26 C 4.016144 4.263570 4.402174 11.286638 4.597918 27 C 4.353955 4.244436 5.171086 11.444479 4.643224 28 C 5.437749 4.803787 6.528902 12.757358 5.488705 29 C 6.144627 5.338921 7.197114 13.849811 6.210244 30 C 5.911092 5.350555 6.670006 13.728389 6.176292 31 C 4.918375 4.839117 5.336026 12.512708 5.425346 32 H 2.098251 2.148855 6.198467 9.318480 1.081384 33 H 3.233376 2.149964 6.073897 12.102573 3.145412 34 H 3.105305 4.808907 1.931559 8.107929 4.179196 35 H 5.070762 6.119171 3.315117 10.935170 6.120481 36 H 6.731556 8.818763 3.348005 7.726911 8.038072 37 H 6.647834 8.892208 4.060822 5.649262 7.838056 38 H 7.834148 10.063575 5.828896 3.493566 8.830722 39 H 6.501228 8.447914 4.881813 3.496845 7.269016 40 H 5.026789 7.029975 2.506369 5.661238 6.045499 41 H 4.112904 4.240935 4.917441 10.630232 4.385652 42 H 7.086488 6.051514 8.274361 14.848608 7.027130 43 H 6.717188 6.071573 7.429257 14.642897 6.973876 44 H 3.251384 3.988204 4.074912 10.925610 4.124337 45 H 2.492319 4.192448 2.735866 9.171026 3.733691 46 H 5.546879 6.780695 2.961455 9.584657 6.508646 47 H 6.584369 7.821359 3.471468 10.532779 7.648616 48 H 6.032549 6.811938 4.159050 11.277625 6.880863 11 12 13 14 15 11 C 0.000000 12 C 2.520254 0.000000 13 C 3.303142 1.554642 0.000000 14 C 4.746693 2.549572 1.563650 0.000000 15 C 5.797915 3.914816 2.550725 1.532633 0.000000 16 C 5.395655 2.950885 2.504678 1.500500 2.481712 17 C 7.133106 4.723961 4.781057 3.912785 4.696913 18 C 6.562212 4.323015 4.228853 3.660448 4.347892 19 C 10.178322 8.891457 8.868147 8.894653 9.227823 20 C 7.239124 5.291404 5.230073 4.914819 5.464064 21 C 8.206388 6.307560 6.461319 6.127208 6.765968 22 C 9.067621 7.388746 7.526021 7.322811 7.872582 23 C 9.068520 7.599947 7.567856 7.517455 7.901991 24 C 8.197451 6.777681 6.546670 6.569021 6.823801 25 C 7.240914 5.585193 5.296352 5.208836 5.517613 26 C 3.191520 2.500378 1.520674 2.536829 3.006108 27 C 3.499138 3.546915 2.527018 3.637070 3.699438 28 C 4.149476 4.681393 3.805001 4.794249 4.717686 29 C 4.516297 5.039219 4.346282 5.143151 5.158169 30 C 4.276849 4.364666 3.846277 4.432238 4.683491 31 C 3.629347 3.095773 2.560656 3.122652 3.635187 32 H 3.127868 4.440223 5.152005 6.562250 7.516355 33 H 1.081515 2.859232 3.493396 4.820009 5.811854 34 H 4.212654 2.623995 1.918818 2.515095 3.104109 35 H 4.908573 2.753390 2.169513 1.093154 2.160697 36 H 8.056070 5.678980 5.840652 4.952260 5.703027 37 H 8.447921 6.440465 6.743908 6.293270 7.056459 38 H 9.897890 8.240975 8.484900 8.258551 8.861885 39 H 8.452567 7.254655 6.899654 7.046578 7.155726 40 H 6.710003 5.122635 4.591880 4.577694 4.723491 41 H 3.745170 3.780986 2.715590 3.879333 3.849916 42 H 5.341099 6.083395 5.430522 6.198537 6.132702 43 H 4.971655 5.049379 4.696287 5.104816 5.396382 44 H 2.757943 1.090956 2.191106 2.837592 4.244961 45 H 3.314991 1.091233 2.183576 2.737814 4.175081 46 H 5.929320 4.198653 2.759961 2.161850 1.092017 47 H 6.774051 4.718657 3.508195 2.175836 1.093259 48 H 5.769262 4.235336 2.811679 2.171341 1.093076 16 17 18 19 20 16 C 0.000000 17 C 2.432906 0.000000 18 C 2.224572 1.371554 0.000000 19 C 7.727903 6.615277 5.698695 0.000000 20 C 3.586495 2.535704 1.466790 4.232076 0.000000 21 C 4.714013 3.035498 2.501016 3.721753 1.402084 22 C 5.969350 4.413215 3.772910 2.454750 2.424439 23 C 6.313616 5.208848 4.267492 1.431235 2.800847 24 C 5.525701 4.939178 3.758167 2.455861 2.423013 25 C 4.141750 3.756522 2.479749 3.722965 1.401191 26 C 3.850421 6.216040 5.720180 10.227757 6.714085 27 C 4.872810 7.220541 6.527967 10.453383 7.325460 28 C 6.136883 8.523746 7.889696 11.789035 8.712587 29 C 6.580705 8.976547 8.530951 12.840911 9.507046 30 C 5.866166 8.195398 7.935247 12.666327 9.050885 31 C 4.513174 6.822177 6.574035 11.428149 7.717034 32 H 6.662810 7.767528 6.857466 8.563205 6.894578 33 H 5.687475 7.579233 7.134345 11.112636 7.959318 34 H 2.463420 4.180667 3.156098 7.041379 3.741547 35 H 2.119959 4.265587 4.327141 9.785353 5.689957 36 H 3.493484 1.081138 2.213637 6.611763 2.939017 37 H 4.820460 2.751409 2.726328 4.590576 2.160903 38 H 6.862845 5.084943 4.651874 2.671466 3.410911 39 H 6.169419 5.878825 4.630221 2.673628 3.408757 40 H 3.754307 4.017716 2.674638 4.600586 2.148939 41 H 4.892970 7.119746 6.250767 9.682897 6.859226 42 H 7.649958 10.049162 9.611854 13.856858 10.580410 43 H 6.509344 8.753784 8.635887 13.562380 9.827417 44 H 3.391150 5.108478 4.976114 9.826920 6.082714 45 H 2.537178 3.845764 3.471249 8.071488 4.412497 46 H 2.755650 4.808853 4.175811 8.518822 5.054268 47 H 2.707206 4.540166 4.421881 9.421478 5.592387 48 H 3.434982 5.730008 5.399062 10.191626 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.386770 0.000000 23 C 2.413560 1.403277 0.000000 24 C 2.789876 2.427753 1.402240 0.000000 25 C 2.415642 2.791368 2.413763 1.386670 0.000000 26 C 7.970153 9.007220 8.969126 7.872612 6.669727 27 C 8.636282 9.535469 9.296915 8.090840 7.019143 28 C 10.024429 10.921890 10.658950 9.432928 8.387770 29 C 10.783408 11.782381 11.647037 10.474811 9.345990 30 C 10.265032 11.367128 11.395040 10.314354 9.092925 31 C 8.908473 10.036982 10.126366 9.095680 7.839703 32 H 7.621044 8.039729 7.781563 7.059646 6.587454 33 H 8.963724 9.907558 9.955122 9.056576 8.020322 34 H 5.052584 5.938899 5.790082 4.686094 3.506703 35 H 6.792354 8.060440 8.384709 7.522426 6.148468 36 H 2.942403 4.262362 5.277495 5.281434 4.282030 37 H 1.086025 2.138153 3.394204 3.875585 3.402990 38 H 2.152978 1.085619 2.157011 3.409080 3.876913 39 H 3.875254 3.409099 2.155930 1.085409 2.151693 40 H 3.395795 3.875957 3.399546 2.147502 1.084638 41 H 8.185714 8.968337 8.598183 7.342216 6.374461 42 H 11.862306 12.848761 12.684340 11.492805 10.387399 43 H 10.995838 12.150896 12.262065 11.226529 9.971471 44 H 7.022590 8.179842 8.508288 7.749370 6.520562 45 H 5.322266 6.431203 6.758173 6.065101 4.878030 46 H 6.420868 7.397405 7.256473 6.082901 4.857713 47 H 6.812094 7.956922 8.081973 7.089789 5.780922 48 H 7.819932 8.911569 8.890121 7.760671 6.485556 26 27 28 29 30 26 C 0.000000 27 C 1.394962 0.000000 28 C 2.411568 1.389447 0.000000 29 C 2.826454 2.432142 1.389646 0.000000 30 C 2.445420 2.790897 2.389070 1.391696 0.000000 31 C 1.398071 2.384810 2.730762 2.396833 1.385880 32 H 5.575885 5.488931 6.307048 7.118292 7.186602 33 H 2.985271 3.369161 3.741882 3.799605 3.453008 34 H 3.190728 3.602785 4.991683 5.873405 5.632112 35 H 2.757706 4.047185 5.012718 5.062899 4.102015 36 H 7.270551 8.296087 9.594842 10.017844 9.192302 37 H 8.263297 9.071026 10.445404 11.089335 10.446249 38 H 9.980635 10.551358 11.938188 12.769844 12.310912 39 H 8.106567 8.139764 9.427023 10.561950 10.543358 40 H 5.863897 6.103010 7.449998 8.454481 8.289037 41 H 2.145858 1.083412 2.152838 3.410144 3.874183 42 H 3.910916 3.407729 2.148519 1.084726 2.166668 43 H 3.413124 3.875240 3.387521 2.166504 1.084904 44 H 2.710203 3.935339 4.860741 4.911014 3.992873 45 H 3.451523 4.466970 5.684342 6.099916 5.401983 46 H 3.328461 3.691797 4.801962 5.507319 5.270036 47 H 4.015711 4.760897 5.701338 6.025917 5.454916 48 H 2.668464 3.217449 3.987877 4.307165 3.907558 31 32 33 34 35 31 C 0.000000 32 H 6.469049 0.000000 33 H 3.021027 4.160449 0.000000 34 H 4.431396 4.803507 4.797000 0.000000 35 H 2.819247 7.092600 4.784222 3.511858 0.000000 36 H 7.821052 8.559939 8.513711 5.217818 5.214019 37 H 9.066789 8.072657 9.147399 5.575846 6.805434 38 H 10.966829 8.774221 10.746866 6.958214 8.934921 39 H 9.402221 7.133285 9.327211 4.985527 8.061295 40 H 7.092841 6.274969 7.438366 2.747004 5.598262 41 H 3.372390 5.085973 3.906135 3.157884 4.530047 42 H 3.392144 7.890582 4.561509 6.927598 6.074329 43 H 2.136097 8.003548 4.031652 6.553998 4.572056 44 H 2.770800 5.158703 2.733572 3.622818 2.599026 45 H 4.086613 4.578628 3.813633 2.538574 3.032909 46 H 4.264630 7.238748 6.096548 2.666360 3.062189 47 H 4.446624 8.481853 6.762680 3.924657 2.527600 48 H 3.091972 7.766557 5.614455 3.759022 2.484124 36 37 38 39 40 36 H 0.000000 37 H 2.334141 0.000000 38 H 4.733811 2.469510 0.000000 39 H 6.294720 4.960911 4.301747 0.000000 40 H 4.744234 4.296289 4.961524 2.483291 0.000000 41 H 8.194849 8.732086 10.004784 7.289807 5.418241 42 H 11.087005 12.173890 13.840325 11.538194 9.476616 43 H 9.701808 11.093340 13.063854 11.507622 9.207605 44 H 5.997700 7.015922 8.979626 8.278989 6.095559 45 H 4.746321 5.397090 7.239823 6.660233 4.594571 46 H 5.825543 6.869644 8.431939 6.299268 3.955773 47 H 5.440674 7.020012 8.902820 7.490290 5.089810 48 H 6.735752 8.113671 9.911399 8.013867 5.627062 41 42 43 44 45 41 H 0.000000 42 H 4.294864 0.000000 43 H 4.958559 2.527328 0.000000 44 H 4.420048 5.905825 4.476676 0.000000 45 H 4.540885 7.154551 6.051337 1.775139 0.000000 46 H 3.531549 6.474608 6.105058 4.762767 4.385325 47 H 4.928887 6.953568 6.036463 4.945857 4.831697 48 H 3.572726 5.215684 4.608182 4.431168 4.733691 46 47 48 46 H 0.000000 47 H 1.777199 0.000000 48 H 1.771964 1.774952 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2339704 0.0740356 0.0661579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.1441095924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.0897064076 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.001262 -0.000519 0.000833 Rot= 1.000000 0.000009 -0.000029 0.000024 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24239647 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000729829 0.000234018 -0.000101313 2 9 -0.000371526 -0.000094628 0.000784113 3 9 -0.001341340 0.000310418 0.000820899 4 8 0.000652743 0.001195038 -0.002440675 5 7 0.000384220 -0.000043510 -0.000374544 6 7 -0.000850063 -0.000898276 0.001282831 7 7 -0.002559227 -0.001098397 -0.000487042 8 7 0.002108662 -0.001431106 0.002262067 9 7 -0.009925675 0.005870467 -0.008703244 10 6 0.000527854 0.001140814 -0.001268060 11 6 0.002640943 0.001241771 0.000698410 12 6 0.000118546 -0.000132673 -0.000281915 13 6 -0.000197618 0.000122993 -0.000577690 14 6 0.000293811 0.000394462 -0.000567701 15 6 0.000056325 -0.000084142 0.000082723 16 6 -0.002164374 0.001073407 -0.001774031 17 6 0.000364494 -0.000152616 0.000019294 18 6 0.000021329 -0.000157628 0.000576565 19 6 0.009144488 -0.005377325 0.007958143 20 6 -0.000396880 0.000154059 0.000281297 21 6 0.000693484 -0.000343391 0.000527049 22 6 0.000164263 -0.000069012 -0.000715757 23 6 -0.000093347 0.000023881 0.000187007 24 6 -0.000034486 -0.000009152 0.000735895 25 6 0.000440846 -0.000307820 0.000069545 26 6 -0.000343751 0.000497881 -0.000851345 27 6 0.000013117 0.000506417 -0.000977649 28 6 0.000083397 -0.000004451 0.000048337 29 6 0.001060314 -0.000757504 0.000295290 30 6 0.000437986 -0.000106500 -0.000173951 31 6 0.000996289 -0.000812115 0.000578760 32 1 -0.000170040 -0.000057717 -0.000090320 33 1 0.000301721 -0.000099261 0.000349486 34 1 -0.000204939 -0.001256407 0.002543764 35 1 -0.000534530 0.000147165 -0.000171056 36 1 0.000166857 0.000042394 -0.000208489 37 1 0.000069657 -0.000027125 -0.000006564 38 1 0.000020681 -0.000000214 -0.000237663 39 1 -0.000040556 0.000033995 0.000042245 40 1 0.000058272 0.000018625 -0.000110000 41 1 -0.000226407 0.000165667 -0.000181673 42 1 0.000022263 -0.000026074 0.000036591 43 1 -0.000108124 0.000040440 0.000025654 44 1 -0.000399843 0.000165518 -0.000136590 45 1 -0.000043846 -0.000068142 0.000276174 46 1 0.000018352 -0.000010770 -0.000009046 47 1 -0.000086752 -0.000011187 -0.000013985 48 1 -0.000037761 0.000057716 -0.000021839 ------------------------------------------------------------------- Cartesian Forces: Max 0.009925675 RMS 0.001787954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014447111 RMS 0.001010768 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 24 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01026388 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28557 0.00027 0.00000 0.00095 0.00095 3.28651 R2 3.24285 0.00064 0.00000 0.00223 0.00223 3.24508 R3 2.56441 0.00068 0.00000 0.00235 0.00235 2.56675 R4 2.53805 -0.00160 0.00000 -0.00555 -0.00555 2.53250 R5 2.64611 0.00042 0.00000 0.00145 0.00145 2.64756 R6 1.83646 0.00283 0.00000 0.00981 0.00981 1.84627 R7 2.54777 0.00005 0.00000 0.00018 0.00018 2.54795 R8 2.54682 0.00029 0.00000 0.00102 0.00102 2.54784 R9 2.71706 0.00033 0.00000 0.00116 0.00116 2.71822 R10 2.49384 0.00107 0.00000 0.00369 0.00369 2.49753 R11 2.56750 -0.00060 0.00000 -0.00209 -0.00209 2.56541 R12 2.49593 -0.00294 0.00000 -0.01019 -0.01019 2.48574 R13 2.45542 0.00346 0.00000 0.01197 0.01197 2.46739 R14 2.59966 0.00004 0.00000 0.00014 0.00014 2.59980 R15 2.20865 -0.01445 0.00000 -0.05000 -0.05000 2.15865 R16 2.04352 -0.00019 0.00000 -0.00067 -0.00067 2.04285 R17 2.04377 -0.00047 0.00000 -0.00161 -0.00161 2.04216 R18 2.93785 0.00010 0.00000 0.00033 0.00033 2.93818 R19 2.06161 0.00044 0.00000 0.00151 0.00151 2.06311 R20 2.06213 0.00029 0.00000 0.00099 0.00099 2.06312 R21 2.95487 0.00032 0.00000 0.00111 0.00111 2.95598 R22 2.87366 -0.00045 0.00000 -0.00157 -0.00157 2.87209 R23 2.89626 0.00001 0.00000 0.00004 0.00004 2.89630 R24 2.83553 0.00090 0.00000 0.00312 0.00312 2.83865 R25 2.06576 0.00055 0.00000 0.00189 0.00189 2.06765 R26 2.06361 0.00002 0.00000 0.00006 0.00006 2.06368 R27 2.06596 0.00008 0.00000 0.00026 0.00026 2.06622 R28 2.06561 0.00004 0.00000 0.00012 0.00012 2.06574 R29 2.59186 -0.00006 0.00000 -0.00020 -0.00020 2.59166 R30 2.04305 -0.00027 0.00000 -0.00092 -0.00092 2.04213 R31 2.77183 0.00010 0.00000 0.00035 0.00035 2.77218 R32 2.70464 -0.00119 0.00000 -0.00410 -0.00410 2.70054 R33 2.64955 -0.00016 0.00000 -0.00054 -0.00054 2.64901 R34 2.64787 0.00042 0.00000 0.00144 0.00144 2.64931 R35 2.62062 -0.00097 0.00000 -0.00337 -0.00337 2.61725 R36 2.05229 -0.00007 0.00000 -0.00025 -0.00025 2.05204 R37 2.65181 -0.00096 0.00000 -0.00332 -0.00332 2.64849 R38 2.05152 -0.00024 0.00000 -0.00082 -0.00082 2.05070 R39 2.64985 -0.00083 0.00000 -0.00289 -0.00289 2.64696 R40 2.62043 -0.00018 0.00000 -0.00064 -0.00064 2.61979 R41 2.05113 -0.00006 0.00000 -0.00022 -0.00022 2.05091 R42 2.04967 0.00012 0.00000 0.00041 0.00041 2.05007 R43 2.63610 -0.00047 0.00000 -0.00162 -0.00162 2.63448 R44 2.64197 -0.00178 0.00000 -0.00616 -0.00616 2.63581 R45 2.62567 -0.00136 0.00000 -0.00469 -0.00469 2.62098 R46 2.04735 -0.00033 0.00000 -0.00115 -0.00115 2.04621 R47 2.62605 -0.00132 0.00000 -0.00456 -0.00456 2.62149 R48 2.62992 0.00008 0.00000 0.00028 0.00028 2.63021 R49 2.04983 -0.00004 0.00000 -0.00014 -0.00014 2.04970 R50 2.61893 0.00020 0.00000 0.00069 0.00069 2.61962 R51 2.05017 0.00009 0.00000 0.00032 0.00032 2.05049 A1 1.56264 0.00009 0.00000 0.00031 0.00031 1.56296 A2 1.86021 0.00043 0.00000 0.00148 0.00148 1.86169 A3 1.91574 0.00006 0.00000 0.00022 0.00022 1.91597 A4 2.10038 -0.00007 0.00000 -0.00023 -0.00023 2.10015 A5 2.26118 0.00001 0.00000 0.00003 0.00003 2.26120 A6 1.78462 -0.00115 0.00000 -0.00400 -0.00400 1.78062 A7 1.78228 0.00030 0.00000 0.00102 0.00102 1.78330 A8 1.96344 0.00001 0.00000 0.00004 0.00004 1.96348 A9 2.01493 0.00026 0.00000 0.00091 0.00090 2.01583 A10 2.12074 -0.00017 0.00000 -0.00059 -0.00059 2.12015 A11 2.14749 -0.00009 0.00000 -0.00031 -0.00031 2.14718 A12 1.92704 0.00054 0.00000 0.00186 0.00186 1.92891 A13 2.14444 -0.00019 0.00000 -0.00067 -0.00067 2.14377 A14 2.21169 -0.00034 0.00000 -0.00119 -0.00119 2.21050 A15 1.94139 0.00005 0.00000 0.00017 0.00017 1.94156 A16 1.91184 0.00009 0.00000 0.00033 0.00033 1.91217 A17 1.85844 -0.00006 0.00000 -0.00019 -0.00019 1.85825 A18 1.93045 -0.00009 0.00000 -0.00032 -0.00032 1.93013 A19 1.91981 0.00000 0.00000 0.00001 0.00001 1.91982 A20 1.90018 0.00000 0.00000 0.00001 0.00001 1.90019 A21 1.92209 -0.00007 0.00000 -0.00024 -0.00024 1.92185 A22 1.92846 0.00028 0.00000 0.00096 0.00096 1.92942 A23 1.86806 0.00005 0.00000 0.00017 0.00017 1.86824 A24 1.91452 -0.00002 0.00000 -0.00008 -0.00008 1.91444 A25 1.89865 0.00001 0.00000 0.00005 0.00005 1.89870 A26 1.93142 -0.00025 0.00000 -0.00087 -0.00087 1.93055 A27 1.93610 -0.00017 0.00000 -0.00058 -0.00058 1.93552 A28 1.91351 0.00045 0.00000 0.00157 0.00157 1.91508 A29 1.88815 -0.00001 0.00000 -0.00005 -0.00005 1.88811 A30 1.91647 -0.00013 0.00000 -0.00044 -0.00044 1.91603 A31 1.91308 0.00003 0.00000 0.00011 0.00011 1.91319 A32 1.89587 -0.00017 0.00000 -0.00059 -0.00060 1.89528 A33 1.91582 0.00004 0.00000 0.00014 0.00014 1.91596 A34 1.93385 -0.00001 0.00000 -0.00005 -0.00005 1.93380 A35 1.92781 -0.00008 0.00000 -0.00029 -0.00029 1.92752 A36 1.89947 0.00002 0.00000 0.00006 0.00006 1.89952 A37 1.89149 0.00003 0.00000 0.00010 0.00010 1.89159 A38 1.89459 0.00001 0.00000 0.00004 0.00004 1.89463 A39 1.98229 -0.00066 0.00000 -0.00229 -0.00229 1.97999 A40 2.14781 -0.00030 0.00000 -0.00104 -0.00104 2.14677 A41 2.15308 0.00096 0.00000 0.00334 0.00334 2.15642 A42 1.92538 0.00075 0.00000 0.00260 0.00259 1.92797 A43 2.11287 -0.00033 0.00000 -0.00116 -0.00116 2.11171 A44 2.24447 -0.00041 0.00000 -0.00143 -0.00143 2.24304 A45 1.99094 -0.00019 0.00000 -0.00066 -0.00066 1.99028 A46 2.08311 0.00009 0.00000 0.00031 0.00031 2.08342 A47 2.20903 0.00010 0.00000 0.00035 0.00035 2.20939 A48 2.11735 0.00003 0.00000 0.00011 0.00011 2.11746 A49 2.08853 0.00020 0.00000 0.00071 0.00071 2.08924 A50 2.07731 -0.00024 0.00000 -0.00082 -0.00082 2.07649 A51 2.10768 0.00003 0.00000 0.00011 0.00011 2.10779 A52 2.09497 0.00001 0.00000 0.00003 0.00003 2.09500 A53 2.08029 -0.00004 0.00000 -0.00014 -0.00014 2.08015 A54 2.09052 0.00018 0.00000 0.00064 0.00064 2.09116 A55 2.10521 -0.00010 0.00000 -0.00036 -0.00036 2.10485 A56 2.08741 -0.00008 0.00000 -0.00028 -0.00028 2.08712 A57 2.09433 -0.00018 0.00000 -0.00063 -0.00063 2.09370 A58 2.09716 -0.00012 0.00000 -0.00042 -0.00042 2.09674 A59 2.09169 0.00030 0.00000 0.00105 0.00105 2.09275 A60 2.09222 -0.00009 0.00000 -0.00030 -0.00030 2.09192 A61 2.08744 0.00003 0.00000 0.00009 0.00009 2.08753 A62 2.10352 0.00006 0.00000 0.00022 0.00022 2.10373 A63 2.10687 -0.00019 0.00000 -0.00067 -0.00068 2.10619 A64 2.07865 0.00013 0.00000 0.00044 0.00044 2.07910 A65 2.09764 0.00007 0.00000 0.00023 0.00023 2.09787 A66 2.09608 0.00079 0.00000 0.00272 0.00272 2.09880 A67 2.13951 -0.00109 0.00000 -0.00377 -0.00378 2.13573 A68 2.04665 0.00030 0.00000 0.00105 0.00105 2.04770 A69 2.09468 0.00006 0.00000 0.00020 0.00020 2.09488 A70 2.08437 0.00001 0.00000 0.00005 0.00005 2.08442 A71 2.10402 -0.00007 0.00000 -0.00024 -0.00025 2.10377 A72 2.07469 -0.00014 0.00000 -0.00050 -0.00050 2.07420 A73 2.07697 -0.00009 0.00000 -0.00030 -0.00030 2.07667 A74 2.13152 0.00023 0.00000 0.00080 0.00080 2.13231 A75 2.06648 -0.00017 0.00000 -0.00060 -0.00060 2.06588 A76 2.09478 0.00006 0.00000 0.00020 0.00020 2.09498 A77 2.12192 0.00012 0.00000 0.00041 0.00041 2.12233 A78 2.08205 -0.00012 0.00000 -0.00042 -0.00042 2.08163 A79 2.12139 0.00014 0.00000 0.00047 0.00047 2.12187 A80 2.07974 -0.00002 0.00000 -0.00006 -0.00006 2.07969 A81 2.08650 -0.00056 0.00000 -0.00193 -0.00193 2.08458 A82 2.05163 0.00085 0.00000 0.00295 0.00295 2.05458 A83 2.14499 -0.00030 0.00000 -0.00102 -0.00102 2.14397 A84 3.14179 -0.00016 0.00000 -0.00054 -0.00054 3.14125 A85 3.14466 0.00001 0.00000 0.00004 0.00004 3.14470 D1 -0.00092 0.00001 0.00000 0.00003 0.00003 -0.00089 D2 -3.13953 -0.00001 0.00000 -0.00003 -0.00003 -3.13956 D3 0.00797 0.00002 0.00000 0.00006 0.00006 0.00803 D4 -3.10339 -0.00002 0.00000 -0.00009 -0.00009 -3.10348 D5 1.19088 0.00005 0.00000 0.00017 0.00017 1.19104 D6 -0.92693 -0.00006 0.00000 -0.00020 -0.00020 -0.92713 D7 -3.03113 0.00006 0.00000 0.00019 0.00019 -3.03094 D8 0.01538 -0.00020 0.00000 -0.00068 -0.00068 0.01470 D9 3.05133 -0.00014 0.00000 -0.00049 -0.00048 3.05084 D10 -0.01866 0.00021 0.00000 0.00073 0.00073 -0.01794 D11 3.12780 0.00006 0.00000 0.00021 0.00021 3.12801 D12 -3.04195 0.00015 0.00000 0.00053 0.00053 -3.04142 D13 0.10451 0.00000 0.00000 0.00001 0.00001 0.10453 D14 -1.58951 -0.00003 0.00000 -0.00010 -0.00010 -1.58961 D15 2.55415 -0.00001 0.00000 -0.00003 -0.00003 2.55412 D16 0.50206 -0.00003 0.00000 -0.00011 -0.00011 0.50195 D17 1.42301 0.00004 0.00000 0.00015 0.00015 1.42316 D18 -0.71651 0.00006 0.00000 0.00021 0.00021 -0.71630 D19 -2.76860 0.00004 0.00000 0.00014 0.00014 -2.76847 D20 -0.00775 0.00010 0.00000 0.00035 0.00036 -0.00739 D21 3.12621 0.00010 0.00000 0.00034 0.00034 3.12654 D22 -0.00291 0.00002 0.00000 0.00008 0.00008 -0.00283 D23 -3.13674 0.00003 0.00000 0.00010 0.00010 -3.13664 D24 0.01273 -0.00014 0.00000 -0.00048 -0.00048 0.01224 D25 -3.13397 0.00002 0.00000 0.00006 0.00006 -3.13391 D26 -0.00649 -0.00003 0.00000 -0.00010 -0.00010 -0.00659 D27 3.13211 -0.00001 0.00000 -0.00005 -0.00005 3.13206 D28 0.01301 0.00004 0.00000 0.00014 0.00014 0.01315 D29 3.14017 0.00006 0.00000 0.00020 0.00020 3.14037 D30 0.88157 -0.00013 0.00000 -0.00047 -0.00046 0.88111 D31 3.00767 0.00015 0.00000 0.00052 0.00052 3.00819 D32 -1.16066 -0.00016 0.00000 -0.00057 -0.00057 -1.16123 D33 3.01032 -0.00004 0.00000 -0.00015 -0.00015 3.01017 D34 -1.14676 0.00024 0.00000 0.00083 0.00083 -1.14592 D35 0.96809 -0.00007 0.00000 -0.00025 -0.00025 0.96784 D36 -1.17317 -0.00010 0.00000 -0.00034 -0.00034 -1.17351 D37 0.95293 0.00019 0.00000 0.00064 0.00064 0.95357 D38 3.06778 -0.00013 0.00000 -0.00044 -0.00044 3.06734 D39 -1.02177 0.00004 0.00000 0.00013 0.00013 -1.02164 D40 1.09779 0.00007 0.00000 0.00024 0.00024 1.09803 D41 -3.12064 0.00011 0.00000 0.00038 0.00038 -3.12026 D42 3.13913 -0.00004 0.00000 -0.00014 -0.00014 3.13899 D43 -1.02450 -0.00001 0.00000 -0.00003 -0.00003 -1.02453 D44 1.04026 0.00003 0.00000 0.00011 0.00011 1.04037 D45 1.04414 0.00012 0.00000 0.00040 0.00040 1.04455 D46 -3.11948 0.00015 0.00000 0.00051 0.00051 -3.11897 D47 -1.05472 0.00019 0.00000 0.00065 0.00065 -1.05407 D48 -0.05258 0.00012 0.00000 0.00041 0.00041 -0.05217 D49 3.13728 0.00011 0.00000 0.00038 0.00038 3.13766 D50 2.02382 0.00007 0.00000 0.00025 0.00025 2.02407 D51 -1.06950 0.00006 0.00000 0.00021 0.00021 -1.06929 D52 -2.15490 -0.00010 0.00000 -0.00036 -0.00036 -2.15526 D53 1.03496 -0.00011 0.00000 -0.00039 -0.00039 1.03457 D54 0.99833 0.00015 0.00000 0.00051 0.00051 0.99884 D55 3.09671 0.00019 0.00000 0.00065 0.00065 3.09736 D56 -1.08635 0.00014 0.00000 0.00048 0.00048 -1.08587 D57 -1.11950 -0.00022 0.00000 -0.00077 -0.00077 -1.12027 D58 0.97888 -0.00019 0.00000 -0.00064 -0.00064 0.97824 D59 3.07901 -0.00023 0.00000 -0.00081 -0.00081 3.07820 D60 3.08231 0.00005 0.00000 0.00016 0.00016 3.08247 D61 -1.10249 0.00008 0.00000 0.00029 0.00029 -1.10220 D62 0.99763 0.00004 0.00000 0.00012 0.00012 0.99776 D63 2.33135 0.00006 0.00000 0.00021 0.00021 2.33156 D64 -0.80698 0.00005 0.00000 0.00016 0.00016 -0.80682 D65 -1.82050 0.00006 0.00000 0.00021 0.00021 -1.82029 D66 1.32435 0.00005 0.00000 0.00016 0.00016 1.32451 D67 0.27139 -0.00008 0.00000 -0.00028 -0.00028 0.27111 D68 -2.86694 -0.00010 0.00000 -0.00034 -0.00034 -2.86727 D69 -0.01340 -0.00004 0.00000 -0.00013 -0.00013 -0.01353 D70 -3.13933 -0.00006 0.00000 -0.00020 -0.00020 -3.13953 D71 3.09505 0.00001 0.00000 0.00004 0.00004 3.09510 D72 -0.03087 -0.00001 0.00000 -0.00003 -0.00003 -0.03090 D73 2.84419 -0.00000 0.00000 -0.00001 -0.00001 2.84418 D74 -0.29833 0.00002 0.00000 0.00008 0.00008 -0.29824 D75 -0.31381 0.00002 0.00000 0.00005 0.00005 -0.31376 D76 2.82685 0.00004 0.00000 0.00015 0.00015 2.82700 D77 3.12725 0.00002 0.00000 0.00006 0.00006 3.12731 D78 -0.03854 0.00002 0.00000 0.00007 0.00007 -0.03847 D79 -0.01342 -0.00001 0.00000 -0.00004 -0.00004 -0.01346 D80 3.10398 -0.00001 0.00000 -0.00003 -0.00003 3.10395 D81 -3.12965 -0.00004 0.00000 -0.00015 -0.00015 -3.12981 D82 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D83 0.01103 -0.00002 0.00000 -0.00006 -0.00006 0.01098 D84 -3.13860 0.00003 0.00000 0.00009 0.00009 -3.13851 D85 0.00604 0.00003 0.00000 0.00010 0.00010 0.00614 D86 3.13695 0.00001 0.00000 0.00002 0.00002 3.13697 D87 -3.11156 0.00003 0.00000 0.00009 0.00009 -3.11147 D88 0.01935 0.00000 0.00000 0.00001 0.00001 0.01936 D89 -3.14071 -0.00003 0.00000 -0.00011 -0.00011 -3.14082 D90 0.00386 -0.00002 0.00000 -0.00006 -0.00006 0.00380 D91 0.01146 -0.00001 0.00000 -0.00003 -0.00003 0.01143 D92 -3.12716 0.00001 0.00000 0.00002 0.00002 -3.12713 D93 3.13837 0.00001 0.00000 0.00002 0.00002 3.13838 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00621 -0.00001 0.00000 -0.00003 -0.00003 -0.00624 D96 3.13772 -0.00001 0.00000 -0.00005 -0.00005 3.13767 D97 -0.00132 0.00002 0.00000 0.00008 0.00008 -0.00123 D98 -3.13479 -0.00002 0.00000 -0.00007 -0.00007 -3.13485 D99 3.13792 0.00003 0.00000 0.00010 0.00010 3.13801 D100 0.00445 -0.00002 0.00000 -0.00005 -0.00005 0.00439 D101 -3.09581 -0.00001 0.00000 -0.00002 -0.00002 -3.09583 D102 0.02953 0.00003 0.00000 0.00011 0.00011 0.02964 D103 0.00003 -0.00003 0.00000 -0.00012 -0.00012 -0.00009 D104 3.12536 0.00000 0.00000 0.00001 0.00001 3.12538 D105 -0.03668 0.00005 0.00000 0.00016 0.00016 -0.03652 D106 3.09330 0.00004 0.00000 0.00013 0.00013 3.09343 D107 -3.13129 0.00002 0.00000 0.00007 0.00007 -3.13122 D108 -0.00131 0.00001 0.00000 0.00004 0.00004 -0.00126 D109 3.14008 0.00005 0.00000 0.00016 0.00016 3.14023 D110 0.00173 0.00002 0.00000 0.00008 0.00008 0.00182 D111 0.01493 0.00001 0.00000 0.00002 0.00002 0.01495 D112 -3.12342 -0.00001 0.00000 -0.00005 -0.00005 -3.12347 D113 -3.14054 -0.00001 0.00000 -0.00004 -0.00004 -3.14057 D114 -0.00071 -0.00002 0.00000 -0.00007 -0.00008 -0.00078 D115 -0.00219 0.00001 0.00000 0.00004 0.00004 -0.00216 D116 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D117 0.00090 -0.00003 0.00000 -0.00011 -0.00011 0.00079 D118 -3.14148 -0.00001 0.00000 -0.00003 -0.00003 -3.14151 D119 -3.13890 -0.00002 0.00000 -0.00007 -0.00007 -3.13897 D120 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D121 3.13104 0.00000 0.00000 0.00001 0.00001 3.13105 D122 0.00084 0.00002 0.00000 0.00007 0.00007 0.00091 D123 -0.00978 -0.00002 0.00000 -0.00006 -0.00006 -0.00984 D124 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.014447 0.000002 NO RMS Force 0.001011 0.000001 NO Maximum Displacement 0.063381 0.000006 NO RMS Displacement 0.010258 0.000004 NO Predicted change in Energy=-1.023726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991814 7.969819 6.681477 2 9 0 -2.066954 10.752413 2.810091 3 9 0 2.431639 9.552982 0.021835 4 8 0 1.051150 8.405096 4.456485 5 7 0 1.085989 11.124608 5.111428 6 7 0 2.047685 10.829133 6.009092 7 7 0 2.786533 12.369922 4.520967 8 7 0 -0.516814 7.363672 6.473216 9 7 0 3.788363 4.316018 11.943779 10 6 0 3.041434 11.605450 5.613471 11 6 0 1.549382 12.032040 4.228459 12 6 0 -0.157383 10.401376 5.114402 13 6 0 -0.091929 9.164534 4.174512 14 6 0 -1.383160 8.299459 4.351155 15 6 0 -1.349147 7.072697 3.433042 16 6 0 -1.507236 7.860092 5.782243 17 6 0 -2.196630 7.302938 8.049615 18 6 0 -0.879852 7.049060 7.762374 19 6 0 3.010559 4.779373 11.247223 20 6 0 0.119246 6.478083 8.672210 21 6 0 -0.080248 6.467708 10.059700 22 6 0 0.863070 5.910498 10.906964 23 6 0 2.035578 5.355984 10.375928 24 6 0 2.250861 5.371506 8.991946 25 6 0 1.299470 5.928918 8.151672 26 6 0 0.036705 9.646896 2.738996 27 6 0 1.183039 9.356721 2.000587 28 6 0 1.319188 9.845155 0.709632 29 6 0 0.344052 10.628342 0.109512 30 6 0 -0.805543 10.924919 0.835948 31 6 0 -0.938155 10.433374 2.125317 32 1 0 3.985883 11.625260 6.139066 33 1 0 0.954304 12.408944 3.408913 34 1 0 0.916330 8.013833 5.341513 35 1 0 -2.247764 8.921615 4.101051 36 1 0 -2.734683 7.109968 8.966710 37 1 0 -0.971765 6.919726 10.484017 38 1 0 0.707824 5.907767 11.980981 39 1 0 3.162201 4.944034 8.586249 40 1 0 1.457666 5.938278 7.078457 41 1 0 1.968435 8.761516 2.449312 42 1 0 0.488212 10.995070 -0.901032 43 1 0 -1.601068 11.532688 0.417452 44 1 0 -0.968709 11.068046 4.815696 45 1 0 -0.325743 10.079455 6.143945 46 1 0 -0.454731 6.481190 3.639713 47 1 0 -2.231055 6.445709 3.590012 48 1 0 -1.323773 7.381124 2.384622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.856524 0.000000 3 F 8.733332 5.426818 0.000000 4 O 4.635258 4.235928 4.784299 0.000000 5 N 5.389456 3.921190 5.494064 2.797483 0.000000 6 N 5.833037 5.212461 6.133778 3.046247 1.348320 7 N 7.577467 5.394420 5.320084 4.328459 2.188903 8 N 2.556640 5.225417 7.423394 2.758674 4.309070 9 N 9.328069 12.614918 13.091953 8.959490 10.017023 10 C 7.124502 5.889163 5.987560 3.942348 2.075336 11 C 6.568212 4.089878 4.961833 3.668099 1.348258 12 C 4.049962 3.013227 5.775556 2.424570 1.438419 13 C 4.015165 2.878147 4.874835 1.401030 2.471274 14 C 2.850759 2.976480 5.904831 2.438877 3.828339 15 C 3.749067 3.800477 5.664141 2.929872 5.016458 16 C 1.739148 4.184793 7.180732 2.932576 4.222781 17 C 1.717222 6.274417 9.535661 4.967234 5.832126 18 C 2.544900 6.296756 8.783595 4.061589 5.244249 19 C 8.188618 11.517098 12.211954 7.943505 9.034044 20 C 3.983338 7.577190 9.467373 4.728019 5.933292 21 C 4.705947 8.652313 10.797557 6.035690 6.894362 22 C 6.079117 9.878691 11.585082 6.918603 7.799030 23 C 6.764301 10.158450 11.179396 6.730972 7.867256 24 C 6.290877 9.263532 9.898501 5.586804 7.036586 25 C 4.974120 7.945527 8.972731 4.455056 6.023608 26 C 5.246682 2.377521 3.623188 2.349668 2.985475 27 C 6.423677 3.628459 2.347974 2.637123 3.579409 28 C 7.600300 4.086687 1.340141 4.022999 4.589901 29 C 7.834951 3.622357 2.349917 4.933456 5.080936 30 C 6.905259 2.349076 3.608926 4.785928 4.679476 31 C 5.571823 1.358267 4.068813 3.674996 3.673122 32 H 7.895867 6.962814 6.643081 4.670459 3.117062 33 H 6.781398 3.497239 4.670260 4.139756 2.136683 34 H 4.131710 4.775762 5.741438 0.977004 3.123883 35 H 2.849232 2.247463 6.239828 3.357970 4.121644 36 H 2.455148 7.184513 10.614612 6.029264 6.751154 37 H 4.431997 8.647431 11.312579 6.529138 7.126016 38 H 6.784108 10.736629 12.620630 7.935525 8.634188 39 H 7.117262 9.718299 9.753221 5.787092 7.388135 40 H 4.907405 7.336061 7.988155 3.622869 5.559260 41 H 6.568263 4.514222 2.594922 2.235440 3.667394 42 H 8.874523 4.512227 2.590022 5.977278 6.043491 43 H 7.339361 2.559415 4.509821 5.755857 5.424041 44 H 4.144045 2.308294 6.069505 3.361572 2.076641 45 H 3.442011 3.820899 6.735025 2.747150 2.037505 46 H 4.231446 4.640139 5.554825 2.576084 5.108923 47 H 3.529705 4.379829 6.642872 3.919547 5.933767 48 H 4.646707 3.478352 4.939924 3.313819 5.220737 6 7 8 9 10 6 N 0.000000 7 N 2.265931 0.000000 8 N 4.336068 6.307608 0.000000 9 N 8.981710 10.998507 7.599329 0.000000 10 C 1.321636 1.357556 5.602943 9.683311 0.000000 11 C 2.205889 1.315396 5.576896 11.138949 2.080014 12 C 2.417803 3.590819 3.347120 9.961971 3.454170 13 C 3.273304 4.322047 2.950876 9.946169 4.224528 14 C 4.573697 5.829566 2.475762 10.013011 5.665691 15 C 5.682016 6.807938 3.165454 10.316294 6.676625 16 C 4.637254 6.353411 1.305684 8.863879 5.894624 17 C 5.883195 7.934582 2.304453 7.739918 7.203035 18 C 5.092486 7.229154 1.375756 6.837097 6.383961 19 C 8.060070 10.144414 6.473956 1.142307 8.850731 20 C 5.453687 7.685116 2.454468 5.370299 6.647177 21 C 6.321198 8.586741 3.722393 4.810995 7.477315 22 C 7.041692 9.284655 4.865585 3.489225 8.074578 23 C 7.001768 9.167324 5.077074 2.571369 7.921399 24 C 6.222892 8.321925 4.239428 3.491602 7.134505 25 C 5.400238 7.541877 2.859130 4.814157 6.457547 26 C 4.016871 4.260498 4.411791 11.279239 4.596405 27 C 4.357031 4.242981 5.183257 11.448294 4.643635 28 C 5.439044 4.801440 6.538162 12.762219 5.487478 29 C 6.143918 5.334768 7.203880 13.847692 6.206785 30 C 5.908596 5.345130 6.674177 13.717341 6.171474 31 C 4.914832 4.833493 5.338991 12.496568 5.420158 32 H 2.099363 2.147372 6.208629 9.335884 1.081030 33 H 3.232989 2.143653 6.083495 12.098399 3.140349 34 H 3.106692 4.811077 1.938392 8.093968 4.182074 35 H 5.072487 6.116478 3.324236 10.915802 6.120948 36 H 6.741716 8.826980 3.346762 7.695402 8.050906 37 H 6.665245 8.909961 4.060861 5.618631 7.860279 38 H 7.853567 10.086242 5.827081 3.467674 8.857455 39 H 6.520603 8.474164 4.884128 3.472677 7.295646 40 H 5.041044 7.047885 2.509310 5.633403 6.063938 41 H 4.117445 4.240476 4.931758 10.640465 4.387618 42 H 7.085853 6.047361 8.281103 14.848902 7.023550 43 H 6.713779 6.065546 7.431594 14.628141 6.968267 44 H 3.252676 3.985421 4.083377 10.910049 4.123893 45 H 2.492662 4.191248 2.742336 9.153204 3.734695 46 H 5.548031 6.779349 2.968395 9.573365 6.509757 47 H 6.585891 7.819154 3.477664 10.514485 7.649605 48 H 6.032601 6.807840 4.167504 11.265269 6.879348 11 12 13 14 15 11 C 0.000000 12 C 2.521311 0.000000 13 C 3.304453 1.554817 0.000000 14 C 4.748370 2.550124 1.564236 0.000000 15 C 5.799072 3.915019 2.550716 1.532655 0.000000 16 C 5.400214 2.954021 2.507879 1.502148 2.482685 17 C 7.141306 4.730150 4.786620 3.915788 4.699360 18 C 6.574179 4.332636 4.238963 3.667865 4.354757 19 C 10.198003 8.902486 8.881346 8.902333 9.237304 20 C 7.255250 5.303465 5.243176 4.924038 5.473447 21 C 8.223191 6.319467 6.473673 6.135175 6.774120 22 C 9.085523 7.400208 7.538347 7.330164 7.880616 23 C 9.088316 7.612405 7.582143 7.526600 7.912467 24 C 8.218613 6.792244 6.563794 6.581486 6.837801 25 C 7.259625 5.599135 5.312532 5.221101 5.530721 26 C 3.193056 2.499893 1.519845 2.535875 3.004794 27 C 3.500707 3.547376 2.527534 3.637080 3.698737 28 C 4.149409 4.678851 3.802617 4.790882 4.714181 29 C 4.515408 5.035065 4.342469 5.137946 5.153191 30 C 4.275573 4.358828 3.841121 4.425309 4.677608 31 C 3.628606 3.089540 2.554458 3.115442 3.629491 32 H 3.122887 4.440099 5.152009 6.563856 7.517376 33 H 1.080662 2.859173 3.493844 4.820729 5.812228 34 H 4.217301 2.627699 1.924211 2.519930 3.108115 35 H 4.910122 2.754318 2.170721 1.094153 2.161538 36 H 8.064182 5.684727 5.845558 4.954276 5.704610 37 H 8.463093 6.451191 6.754489 6.299595 7.062723 38 H 9.915470 8.251728 8.496299 8.264784 8.868791 39 H 8.475337 7.270209 6.918482 7.060822 7.172099 40 H 6.727915 5.136646 4.608998 4.591693 4.738581 41 H 3.746638 3.782982 2.717322 3.881198 3.850479 42 H 5.339763 6.079039 5.426654 6.193046 6.127405 43 H 4.969755 5.042364 4.690539 5.096595 5.389691 44 H 2.759513 1.091753 2.191625 2.837718 4.244912 45 H 3.316289 1.091759 2.184128 2.738724 4.175756 46 H 5.930854 4.198926 2.760067 2.161998 1.092051 47 H 6.775427 4.719235 3.508491 2.175926 1.093396 48 H 5.769382 4.234866 2.810995 2.171203 1.093141 16 17 18 19 20 16 C 0.000000 17 C 2.434474 0.000000 18 C 2.229866 1.371446 0.000000 19 C 7.730932 6.611194 5.694818 0.000000 20 C 3.592673 2.535998 1.466974 4.228002 0.000000 21 C 4.719286 3.035971 2.501008 3.716689 1.401796 22 C 5.973444 4.411926 3.771279 2.450904 2.422716 23 C 6.318547 5.207105 4.265783 1.429064 2.798945 24 C 5.533403 4.939493 3.758643 2.452353 2.422917 25 C 4.149846 3.757800 2.481071 3.719101 1.401953 26 C 3.851984 6.219695 5.729150 10.243365 6.726903 27 C 4.876310 7.227097 6.540566 10.478178 7.343620 28 C 6.136818 8.526382 7.899057 11.813708 8.728098 29 C 6.578020 8.975445 8.536714 12.859599 9.518139 30 C 5.861004 8.190901 7.937454 12.677737 9.057405 31 C 4.507632 6.817676 6.575211 11.435438 7.721673 32 H 6.669196 7.781782 6.874018 8.597133 6.918174 33 H 5.690688 7.585236 7.144586 11.130033 7.973376 34 H 2.468107 4.186850 3.165064 7.051591 3.753321 35 H 2.121702 4.267773 4.333928 9.791624 5.698165 36 H 3.494302 1.080649 2.212359 6.606074 2.937842 37 H 4.824696 2.751991 2.726264 4.585030 2.160554 38 H 6.866034 5.083108 4.649722 2.667257 3.408761 39 H 6.178145 5.879580 4.631209 2.670372 3.408852 40 H 3.763533 4.019866 2.676859 4.597081 2.150072 41 H 4.899110 7.130120 6.266887 9.713224 6.881717 42 H 7.646964 10.047602 9.617546 13.877220 10.591802 43 H 6.502134 8.746165 8.635448 13.570494 9.831050 44 H 3.393405 5.112931 4.984281 9.835980 6.092955 45 H 2.540143 3.852381 3.479891 8.078690 4.422671 46 H 2.756732 4.812143 4.183245 8.531038 5.065124 47 H 2.707447 4.541375 4.427007 9.427835 5.599438 48 H 3.436117 5.732377 5.406251 10.203002 6.513951 21 22 23 24 25 21 C 0.000000 22 C 1.384987 0.000000 23 C 2.410944 1.401521 0.000000 24 C 2.788517 2.425648 1.400712 0.000000 25 C 2.415468 2.789698 2.411933 1.386331 0.000000 26 C 7.982082 9.019937 8.984997 7.891821 6.686928 27 C 8.653992 9.555227 9.320893 8.117960 7.042672 28 C 10.039390 10.939614 10.681908 9.459296 8.409594 29 C 10.793384 11.794592 11.664404 10.496089 9.363426 30 C 10.269877 11.373392 11.405973 10.329681 9.105544 31 C 8.911619 10.040824 10.133882 9.107301 7.849462 32 H 7.648865 8.071141 7.813995 7.089335 6.611786 33 H 8.977837 9.922645 9.972597 9.076170 8.037639 34 H 5.064086 5.949882 5.801915 4.699844 3.520037 35 H 6.798918 8.066261 8.392546 7.534040 6.160084 36 H 2.941623 4.259946 5.274253 5.280013 4.281770 37 H 1.085895 2.136363 3.391325 3.874091 3.402946 38 H 2.150794 1.085183 2.154899 3.406298 3.874803 39 H 3.873773 3.406724 2.154514 1.085293 2.151423 40 H 3.396070 3.874504 3.397995 2.147517 1.084853 41 H 8.208329 8.993443 8.627480 7.374144 6.402190 42 H 11.872565 12.861655 12.702892 11.515313 10.405551 43 H 10.997266 12.153636 12.269806 11.239194 9.981660 44 H 7.032215 8.188971 8.518778 7.762555 6.533300 45 H 5.332740 6.440483 6.767326 6.075754 4.888685 46 H 6.430913 7.407781 7.269410 6.099018 4.872371 47 H 6.817868 7.962277 8.089519 7.100872 5.791410 48 H 7.828634 8.920501 8.902102 7.776459 6.499937 26 27 28 29 30 26 C 0.000000 27 C 1.394106 0.000000 28 C 2.408814 1.386965 0.000000 29 C 2.823452 2.428391 1.387233 0.000000 30 C 2.442195 2.787488 2.386698 1.391846 0.000000 31 C 1.394812 2.382059 2.728693 2.396985 1.386245 32 H 5.574084 5.489008 6.305457 7.114232 7.181317 33 H 2.986584 3.369238 3.740624 3.798552 3.452469 34 H 3.195893 3.610577 4.997035 5.876818 5.633772 35 H 2.756815 4.046193 5.007774 5.055968 4.093180 36 H 7.273309 8.302006 9.596586 10.015364 9.186116 37 H 8.272836 9.085741 10.456825 11.095745 10.447700 38 H 9.992286 10.570211 11.954920 12.780764 12.315594 39 H 8.128715 8.170669 9.458265 10.588125 10.563198 40 H 5.882508 6.127473 7.472937 8.473666 8.304072 41 H 2.144620 1.082806 2.149949 3.405631 3.870169 42 H 3.907842 3.403876 2.146407 1.084653 2.166985 43 H 3.409997 3.872003 3.385415 2.167063 1.085073 44 H 2.709836 3.934907 4.856923 4.905594 3.985663 45 H 3.451399 4.468353 5.682645 6.096252 5.396281 46 H 3.327837 3.692926 4.800878 5.504475 5.266014 47 H 4.014295 4.759863 5.697109 6.019922 5.447960 48 H 2.666496 3.214743 3.982748 4.301416 3.901978 31 32 33 34 35 31 C 0.000000 32 H 6.463507 0.000000 33 H 3.021902 4.154319 0.000000 34 H 4.431389 4.806314 4.801394 0.000000 35 H 2.811408 7.093769 4.784742 3.517713 0.000000 36 H 7.815190 8.576097 8.519207 5.223880 5.214767 37 H 9.067233 8.099316 9.159604 5.586351 6.810138 38 H 10.969252 8.807007 10.761339 6.968610 8.939356 39 H 9.417506 7.162816 9.349037 4.999591 8.075016 40 H 7.104889 6.294133 7.455766 2.760063 5.612082 41 H 3.368731 5.087771 3.905512 3.167141 4.531028 42 H 3.392464 7.886306 4.559814 6.931120 6.066763 43 H 2.136527 7.997466 4.030706 6.554847 4.561230 44 H 2.764396 5.158466 2.734049 3.627406 2.598821 45 H 4.080402 4.580356 3.813849 2.540362 3.034497 46 H 4.259913 7.240668 6.097288 2.669255 3.063246 47 H 4.440540 8.483852 6.763096 3.928460 2.528152 48 H 3.087421 7.765371 5.614069 3.763188 2.484553 36 37 38 39 40 36 H 0.000000 37 H 2.333729 0.000000 38 H 4.730959 2.466979 0.000000 39 H 6.293588 4.959289 4.298482 0.000000 40 H 4.744908 4.296884 4.959631 2.483424 0.000000 41 H 8.205084 8.751768 10.029244 7.325316 5.446149 42 H 11.083925 12.180283 13.851900 11.566061 9.496485 43 H 9.692025 11.091040 13.064683 11.525118 9.220752 44 H 6.001330 7.024132 8.987800 8.293672 6.109165 45 H 4.752772 5.407167 7.248602 6.671068 4.604694 46 H 5.828416 6.877799 8.441392 6.317694 3.972023 47 H 5.440934 7.024088 8.907006 7.503641 5.102294 48 H 6.737068 8.120160 9.919087 8.032655 5.643607 41 42 43 44 45 41 H 0.000000 42 H 4.290061 0.000000 43 H 4.954715 2.528344 0.000000 44 H 4.421162 5.899909 4.467698 0.000000 45 H 4.544286 7.150705 6.044094 1.776221 0.000000 46 H 3.533932 6.471679 6.100385 4.763020 4.385810 47 H 4.929490 6.946983 6.028215 4.945889 4.832897 48 H 3.570476 5.209550 4.602405 4.430529 4.733874 46 47 48 46 H 0.000000 47 H 1.777374 0.000000 48 H 1.772109 1.775142 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2347124 0.0738744 0.0660548 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.2866185371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.2323073150 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.003521 -0.000336 0.000673 Rot= 1.000000 0.000019 -0.000005 0.000080 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24152622 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000605922 -0.000210077 0.000197780 2 9 0.000060395 0.000181604 -0.000357672 3 9 0.000939002 -0.000275661 -0.000598198 4 8 -0.000447480 -0.000709885 0.001804817 5 7 -0.000738639 -0.000579995 -0.000279774 6 7 0.000683780 0.001003106 -0.000351259 7 7 0.002081217 0.000363867 0.000432376 8 7 -0.002186514 0.001320483 -0.002067904 9 7 0.035364252 -0.021072814 0.031739357 10 6 0.000453843 -0.000530786 0.000797940 11 6 -0.002318732 -0.000282326 -0.000441508 12 6 -0.000001606 0.000180330 -0.000123462 13 6 0.000193006 -0.000415854 0.000360743 14 6 0.000394523 0.000140546 0.000346725 15 6 -0.000021035 -0.000134616 0.000096992 16 6 0.002091743 -0.001109930 0.001861722 17 6 -0.000165542 0.000050946 -0.000132241 18 6 -0.000283096 0.000316280 -0.000682000 19 6 -0.034062748 0.020330357 -0.030627432 20 6 0.000174150 -0.000087902 -0.000198791 21 6 -0.000543657 0.000367785 -0.000358640 22 6 0.000343136 -0.000248935 0.000377302 23 6 -0.000910876 0.000536484 -0.000843825 24 6 0.000105006 -0.000026892 0.000086400 25 6 -0.000414449 0.000146659 -0.000246069 26 6 0.000421551 -0.000506032 0.000681674 27 6 0.000131338 -0.000329944 0.000776965 28 6 0.000118575 -0.000075429 0.000132958 29 6 -0.000934629 0.000587532 -0.000329618 30 6 -0.000163331 0.000182018 -0.000115169 31 6 -0.000772335 0.000604890 -0.000514064 32 1 0.000045530 -0.000086010 0.000089283 33 1 -0.000274413 0.000032415 -0.000140173 34 1 0.000109957 0.000790763 -0.001774112 35 1 0.000040758 -0.000368730 0.000162724 36 1 -0.000098078 -0.000011822 0.000099937 37 1 -0.000054958 0.000035088 -0.000029220 38 1 -0.000040298 0.000001936 0.000108116 39 1 0.000030036 0.000006047 -0.000052863 40 1 -0.000041474 0.000059785 0.000027775 41 1 0.000085852 -0.000105168 0.000068542 42 1 -0.000047028 0.000030155 -0.000008268 43 1 -0.000000126 -0.000011640 0.000014969 44 1 0.000095355 -0.000138231 0.000116226 45 1 -0.000002567 -0.000022683 -0.000062504 46 1 0.000001869 0.000012465 -0.000007935 47 1 -0.000003376 0.000035670 -0.000038563 48 1 -0.000043808 0.000024152 -0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.035364252 RMS 0.006047504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051981640 RMS 0.003249137 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 24 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00383397 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000284 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 3.28651 -0.00020 0.00000 -0.00019 -0.00019 3.28632 R2 3.24508 -0.00071 0.00000 -0.00069 -0.00069 3.24439 R3 2.56675 -0.00019 0.00000 -0.00018 -0.00018 2.56657 R4 2.53250 0.00115 0.00000 0.00110 0.00110 2.53360 R5 2.64756 -0.00031 0.00000 -0.00030 -0.00030 2.64726 R6 1.84627 -0.00194 0.00000 -0.00187 -0.00187 1.84441 R7 2.54795 0.00062 0.00000 0.00060 0.00060 2.54855 R8 2.54784 -0.00010 0.00000 -0.00009 -0.00009 2.54774 R9 2.71822 -0.00010 0.00000 -0.00009 -0.00009 2.71813 R10 2.49753 -0.00043 0.00000 -0.00041 -0.00041 2.49712 R11 2.56541 0.00035 0.00000 0.00033 0.00033 2.56574 R12 2.48574 0.00257 0.00000 0.00248 0.00248 2.48821 R13 2.46739 -0.00350 0.00000 -0.00337 -0.00337 2.46402 R14 2.59980 -0.00027 0.00000 -0.00026 -0.00026 2.59955 R15 2.15865 0.05198 0.00000 0.05000 0.05000 2.20865 R16 2.04285 0.00008 0.00000 0.00008 0.00008 2.04293 R17 2.04216 0.00027 0.00000 0.00026 0.00026 2.04241 R18 2.93818 -0.00003 0.00000 -0.00003 -0.00003 2.93815 R19 2.06311 -0.00019 0.00000 -0.00018 -0.00018 2.06293 R20 2.06312 -0.00005 0.00000 -0.00005 -0.00005 2.06307 R21 2.95598 -0.00032 0.00000 -0.00031 -0.00031 2.95567 R22 2.87209 0.00031 0.00000 0.00030 0.00030 2.87239 R23 2.89630 0.00002 0.00000 0.00001 0.00001 2.89631 R24 2.83865 -0.00082 0.00000 -0.00078 -0.00078 2.83787 R25 2.06765 -0.00028 0.00000 -0.00027 -0.00027 2.06738 R26 2.06368 -0.00001 0.00000 -0.00001 -0.00001 2.06367 R27 2.06622 -0.00002 0.00000 -0.00002 -0.00002 2.06620 R28 2.06574 0.00001 0.00000 0.00001 0.00001 2.06574 R29 2.59166 -0.00021 0.00000 -0.00020 -0.00020 2.59146 R30 2.04213 0.00014 0.00000 0.00013 0.00013 2.04226 R31 2.77218 -0.00006 0.00000 -0.00006 -0.00006 2.77212 R32 2.70054 0.00187 0.00000 0.00179 0.00179 2.70233 R33 2.64901 0.00008 0.00000 0.00008 0.00008 2.64909 R34 2.64931 -0.00024 0.00000 -0.00023 -0.00023 2.64907 R35 2.61725 0.00083 0.00000 0.00080 0.00080 2.61804 R36 2.05204 0.00005 0.00000 0.00005 0.00005 2.05209 R37 2.64849 0.00028 0.00000 0.00027 0.00027 2.64876 R38 2.05070 0.00011 0.00000 0.00011 0.00011 2.05081 R39 2.64696 0.00026 0.00000 0.00025 0.00025 2.64721 R40 2.61979 0.00041 0.00000 0.00039 0.00039 2.62018 R41 2.05091 0.00004 0.00000 0.00004 0.00004 2.05095 R42 2.05007 -0.00003 0.00000 -0.00003 -0.00003 2.05004 R43 2.63448 0.00032 0.00000 0.00031 0.00031 2.63479 R44 2.63581 0.00155 0.00000 0.00149 0.00149 2.63730 R45 2.62098 0.00095 0.00000 0.00091 0.00091 2.62190 R46 2.04621 0.00015 0.00000 0.00014 0.00014 2.04635 R47 2.62149 0.00122 0.00000 0.00117 0.00117 2.62266 R48 2.63021 -0.00007 0.00000 -0.00007 -0.00007 2.63014 R49 2.04970 0.00001 0.00000 0.00001 0.00001 2.04971 R50 2.61962 0.00004 0.00000 0.00003 0.00003 2.61966 R51 2.05049 -0.00001 0.00000 -0.00001 -0.00001 2.05048 A1 1.56296 -0.00022 0.00000 -0.00021 -0.00021 1.56275 A2 1.86169 -0.00027 0.00000 -0.00026 -0.00026 1.86143 A3 1.91597 -0.00032 0.00000 -0.00031 -0.00031 1.91566 A4 2.10015 0.00026 0.00000 0.00025 0.00025 2.10041 A5 2.26120 0.00006 0.00000 0.00006 0.00006 2.26126 A6 1.78062 0.00111 0.00000 0.00106 0.00106 1.78168 A7 1.78330 0.00010 0.00000 0.00010 0.00010 1.78339 A8 1.96348 -0.00002 0.00000 -0.00002 -0.00002 1.96346 A9 2.01583 -0.00048 0.00000 -0.00046 -0.00046 2.01537 A10 2.12015 0.00014 0.00000 0.00013 0.00013 2.12028 A11 2.14718 0.00034 0.00000 0.00033 0.00033 2.14751 A12 1.92891 -0.00040 0.00000 -0.00038 -0.00038 1.92852 A13 2.14377 0.00005 0.00000 0.00005 0.00005 2.14381 A14 2.21050 0.00035 0.00000 0.00034 0.00034 2.21084 A15 1.94156 -0.00008 0.00000 -0.00007 -0.00007 1.94149 A16 1.91217 0.00004 0.00000 0.00004 0.00004 1.91221 A17 1.85825 0.00004 0.00000 0.00004 0.00004 1.85829 A18 1.93013 0.00006 0.00000 0.00006 0.00006 1.93019 A19 1.91982 -0.00005 0.00000 -0.00004 -0.00004 1.91978 A20 1.90019 -0.00003 0.00000 -0.00003 -0.00003 1.90016 A21 1.92185 0.00000 0.00000 0.00000 0.00000 1.92185 A22 1.92942 -0.00023 0.00000 -0.00022 -0.00022 1.92920 A23 1.86824 0.00004 0.00000 0.00003 0.00003 1.86827 A24 1.91444 0.00004 0.00000 0.00004 0.00004 1.91448 A25 1.89870 -0.00002 0.00000 -0.00002 -0.00002 1.89867 A26 1.93055 0.00018 0.00000 0.00017 0.00017 1.93072 A27 1.93552 0.00015 0.00000 0.00014 0.00014 1.93566 A28 1.91508 -0.00042 0.00000 -0.00041 -0.00041 1.91467 A29 1.88811 0.00026 0.00000 0.00025 0.00025 1.88836 A30 1.91603 0.00016 0.00000 0.00015 0.00015 1.91618 A31 1.91319 -0.00017 0.00000 -0.00016 -0.00016 1.91303 A32 1.89528 0.00003 0.00000 0.00003 0.00003 1.89530 A33 1.91596 0.00001 0.00000 0.00001 0.00001 1.91598 A34 1.93380 0.00000 0.00000 0.00000 0.00000 1.93381 A35 1.92752 -0.00005 0.00000 -0.00004 -0.00004 1.92748 A36 1.89952 0.00002 0.00000 0.00002 0.00002 1.89954 A37 1.89159 0.00002 0.00000 0.00002 0.00002 1.89161 A38 1.89463 -0.00001 0.00000 -0.00001 -0.00001 1.89462 A39 1.97999 0.00066 0.00000 0.00063 0.00063 1.98063 A40 2.14677 0.00023 0.00000 0.00022 0.00022 2.14699 A41 2.15642 -0.00089 0.00000 -0.00086 -0.00086 2.15556 A42 1.92797 -0.00065 0.00000 -0.00063 -0.00063 1.92734 A43 2.11171 0.00029 0.00000 0.00028 0.00028 2.11199 A44 2.24304 0.00036 0.00000 0.00035 0.00035 2.24339 A45 1.99028 0.00023 0.00000 0.00022 0.00022 1.99051 A46 2.08342 -0.00015 0.00000 -0.00014 -0.00014 2.08327 A47 2.20939 -0.00008 0.00000 -0.00008 -0.00008 2.20931 A48 2.11746 0.00001 0.00000 0.00001 0.00001 2.11747 A49 2.08924 -0.00007 0.00000 -0.00007 -0.00007 2.08917 A50 2.07649 0.00007 0.00000 0.00006 0.00006 2.07655 A51 2.10779 -0.00004 0.00000 -0.00004 -0.00004 2.10775 A52 2.09500 -0.00003 0.00000 -0.00003 -0.00003 2.09497 A53 2.08015 0.00007 0.00000 0.00007 0.00007 2.08022 A54 2.09116 -0.00002 0.00000 -0.00002 -0.00002 2.09114 A55 2.10485 -0.00001 0.00000 -0.00001 -0.00001 2.10484 A56 2.08712 0.00003 0.00000 0.00003 0.00003 2.08715 A57 2.09370 0.00010 0.00000 0.00009 0.00009 2.09379 A58 2.09674 0.00011 0.00000 0.00011 0.00011 2.09685 A59 2.09275 -0.00021 0.00000 -0.00020 -0.00020 2.09254 A60 2.09192 0.00014 0.00000 0.00013 0.00013 2.09205 A61 2.08753 -0.00003 0.00000 -0.00002 -0.00002 2.08751 A62 2.10373 -0.00011 0.00000 -0.00011 -0.00011 2.10363 A63 2.10619 0.00007 0.00000 0.00006 0.00006 2.10625 A64 2.07910 -0.00009 0.00000 -0.00009 -0.00009 2.07900 A65 2.09787 0.00003 0.00000 0.00003 0.00003 2.09790 A66 2.09880 -0.00050 0.00000 -0.00049 -0.00049 2.09832 A67 2.13573 0.00069 0.00000 0.00066 0.00066 2.13639 A68 2.04770 -0.00018 0.00000 -0.00017 -0.00017 2.04752 A69 2.09488 -0.00006 0.00000 -0.00006 -0.00006 2.09482 A70 2.08442 0.00001 0.00000 0.00001 0.00001 2.08443 A71 2.10377 0.00005 0.00000 0.00005 0.00005 2.10382 A72 2.07420 0.00006 0.00000 0.00006 0.00006 2.07426 A73 2.07667 0.00007 0.00000 0.00006 0.00006 2.07673 A74 2.13231 -0.00013 0.00000 -0.00012 -0.00012 2.13219 A75 2.06588 0.00014 0.00000 0.00013 0.00013 2.06601 A76 2.09498 -0.00001 0.00000 -0.00001 -0.00001 2.09496 A77 2.12233 -0.00013 0.00000 -0.00012 -0.00012 2.12221 A78 2.08163 0.00005 0.00000 0.00005 0.00005 2.08168 A79 2.12187 -0.00001 0.00000 -0.00001 -0.00001 2.12186 A80 2.07969 -0.00004 0.00000 -0.00004 -0.00004 2.07965 A81 2.08458 0.00037 0.00000 0.00035 0.00035 2.08493 A82 2.05458 -0.00055 0.00000 -0.00053 -0.00053 2.05406 A83 2.14397 0.00018 0.00000 0.00017 0.00017 2.14414 A84 3.14125 -0.00011 0.00000 -0.00011 -0.00011 3.14114 A85 3.14470 0.00000 0.00000 0.00000 0.00000 3.14470 D1 -0.00089 -0.00002 0.00000 -0.00002 -0.00002 -0.00091 D2 -3.13956 0.00002 0.00000 0.00002 0.00002 -3.13954 D3 0.00803 0.00003 0.00000 0.00003 0.00003 0.00806 D4 -3.10348 -0.00001 0.00000 -0.00001 -0.00001 -3.10348 D5 1.19104 0.00001 0.00000 0.00001 0.00001 1.19105 D6 -0.92713 0.00010 0.00000 0.00010 0.00010 -0.92703 D7 -3.03094 0.00000 0.00000 0.00000 0.00000 -3.03094 D8 0.01470 -0.00014 0.00000 -0.00014 -0.00014 0.01456 D9 3.05084 -0.00010 0.00000 -0.00010 -0.00010 3.05074 D10 -0.01794 0.00019 0.00000 0.00018 0.00018 -0.01776 D11 3.12801 0.00006 0.00000 0.00006 0.00006 3.12807 D12 -3.04142 0.00013 0.00000 0.00012 0.00012 -3.04130 D13 0.10453 0.00001 0.00000 0.00001 0.00001 0.10453 D14 -1.58961 0.00004 0.00000 0.00004 0.00004 -1.58957 D15 2.55412 -0.00001 0.00000 -0.00001 -0.00001 2.55410 D16 0.50195 -0.00003 0.00000 -0.00003 -0.00003 0.50192 D17 1.42316 0.00007 0.00000 0.00007 0.00007 1.42323 D18 -0.71630 0.00001 0.00000 0.00001 0.00001 -0.71629 D19 -2.76847 -0.00000 0.00000 -0.00000 -0.00000 -2.76847 D20 -0.00739 0.00008 0.00000 0.00008 0.00008 -0.00732 D21 3.12654 0.00007 0.00000 0.00007 0.00007 3.12662 D22 -0.00283 0.00002 0.00000 0.00002 0.00002 -0.00282 D23 -3.13664 0.00003 0.00000 0.00003 0.00003 -3.13662 D24 0.01224 -0.00011 0.00000 -0.00011 -0.00011 0.01213 D25 -3.13391 0.00001 0.00000 0.00001 0.00001 -3.13389 D26 -0.00659 0.00000 0.00000 0.00000 0.00000 -0.00659 D27 3.13206 -0.00004 0.00000 -0.00004 -0.00004 3.13203 D28 0.01315 0.00003 0.00000 0.00003 0.00003 0.01317 D29 3.14037 0.00004 0.00000 0.00004 0.00004 3.14041 D30 0.88111 0.00008 0.00000 0.00008 0.00008 0.88118 D31 3.00819 -0.00018 0.00000 -0.00017 -0.00017 3.00802 D32 -1.16123 0.00005 0.00000 0.00005 0.00005 -1.16118 D33 3.01017 0.00013 0.00000 0.00012 0.00012 3.01030 D34 -1.14592 -0.00013 0.00000 -0.00013 -0.00013 -1.14605 D35 0.96784 0.00010 0.00000 0.00009 0.00009 0.96793 D36 -1.17351 0.00010 0.00000 0.00010 0.00010 -1.17341 D37 0.95357 -0.00016 0.00000 -0.00015 -0.00015 0.95342 D38 3.06734 0.00007 0.00000 0.00007 0.00007 3.06741 D39 -1.02164 -0.00003 0.00000 -0.00003 -0.00003 -1.02168 D40 1.09803 -0.00003 0.00000 -0.00002 -0.00002 1.09800 D41 -3.12026 -0.00008 0.00000 -0.00008 -0.00008 -3.12034 D42 3.13899 0.00009 0.00000 0.00008 0.00008 3.13907 D43 -1.02453 0.00009 0.00000 0.00009 0.00009 -1.02444 D44 1.04037 0.00004 0.00000 0.00004 0.00004 1.04041 D45 1.04455 -0.00003 0.00000 -0.00002 -0.00002 1.04452 D46 -3.11897 -0.00002 0.00000 -0.00002 -0.00002 -3.11899 D47 -1.05407 -0.00007 0.00000 -0.00007 -0.00007 -1.05414 D48 -0.05217 -0.00001 0.00000 -0.00001 -0.00001 -0.05218 D49 3.13766 -0.00001 0.00000 -0.00001 -0.00001 3.13765 D50 2.02407 0.00000 0.00000 0.00000 0.00000 2.02407 D51 -1.06929 0.00000 0.00000 0.00000 0.00000 -1.06928 D52 -2.15526 0.00015 0.00000 0.00014 0.00014 -2.15512 D53 1.03457 0.00015 0.00000 0.00015 0.00015 1.03472 D54 0.99884 -0.00022 0.00000 -0.00021 -0.00021 0.99863 D55 3.09736 -0.00019 0.00000 -0.00018 -0.00018 3.09717 D56 -1.08587 -0.00023 0.00000 -0.00022 -0.00022 -1.08610 D57 -1.12027 0.00011 0.00000 0.00011 0.00011 -1.12017 D58 0.97824 0.00014 0.00000 0.00014 0.00014 0.97838 D59 3.07820 0.00010 0.00000 0.00010 0.00010 3.07829 D60 3.08247 0.00008 0.00000 0.00008 0.00008 3.08255 D61 -1.10220 0.00012 0.00000 0.00011 0.00011 -1.10209 D62 0.99776 0.00007 0.00000 0.00007 0.00007 0.99783 D63 2.33156 0.00006 0.00000 0.00006 0.00006 2.33162 D64 -0.80682 0.00010 0.00000 0.00009 0.00009 -0.80672 D65 -1.82029 0.00007 0.00000 0.00006 0.00006 -1.82023 D66 1.32451 0.00011 0.00000 0.00010 0.00010 1.32462 D67 0.27111 -0.00003 0.00000 -0.00003 -0.00003 0.27108 D68 -2.86727 0.00001 0.00000 0.00001 0.00001 -2.86726 D69 -0.01353 -0.00004 0.00000 -0.00004 -0.00004 -0.01357 D70 -3.13953 -0.00005 0.00000 -0.00005 -0.00005 -3.13958 D71 3.09510 0.00000 0.00000 0.00000 0.00000 3.09510 D72 -0.03090 -0.00002 0.00000 -0.00001 -0.00001 -0.03092 D73 2.84418 -0.00001 0.00000 -0.00000 -0.00000 2.84417 D74 -0.29824 0.00002 0.00000 0.00002 0.00002 -0.29822 D75 -0.31376 0.00001 0.00000 0.00001 0.00001 -0.31374 D76 2.82700 0.00004 0.00000 0.00004 0.00004 2.82705 D77 3.12731 0.00002 0.00000 0.00002 0.00002 3.12733 D78 -0.03847 0.00002 0.00000 0.00002 0.00002 -0.03845 D79 -0.01346 -0.00001 0.00000 -0.00001 -0.00001 -0.01347 D80 3.10395 -0.00001 0.00000 -0.00001 -0.00001 3.10394 D81 -3.12981 -0.00004 0.00000 -0.00004 -0.00004 -3.12985 D82 0.00390 0.00000 0.00000 0.00000 0.00000 0.00390 D83 0.01098 -0.00001 0.00000 -0.00001 -0.00001 0.01096 D84 -3.13851 0.00003 0.00000 0.00003 0.00003 -3.13848 D85 0.00614 0.00002 0.00000 0.00002 0.00002 0.00617 D86 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D87 -3.11147 0.00002 0.00000 0.00002 0.00002 -3.11145 D88 0.01936 0.00000 0.00000 0.00000 0.00000 0.01936 D89 -3.14082 -0.00003 0.00000 -0.00003 -0.00003 -3.14085 D90 0.00380 -0.00002 0.00000 -0.00002 -0.00002 0.00379 D91 0.01143 -0.00001 0.00000 -0.00001 -0.00001 0.01142 D92 -3.12713 0.00000 0.00000 0.00000 0.00000 -3.12713 D93 3.13838 0.00001 0.00000 0.00000 0.00000 3.13839 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D95 -0.00624 -0.00001 0.00000 -0.00001 -0.00001 -0.00625 D96 3.13767 -0.00001 0.00000 -0.00001 -0.00001 3.13766 D97 -0.00123 0.00002 0.00000 0.00002 0.00002 -0.00121 D98 -3.13485 -0.00002 0.00000 -0.00002 -0.00002 -3.13487 D99 3.13801 0.00003 0.00000 0.00003 0.00003 3.13804 D100 0.00439 -0.00001 0.00000 -0.00001 -0.00001 0.00438 D101 -3.09583 -0.00005 0.00000 -0.00004 -0.00004 -3.09587 D102 0.02964 -0.00000 0.00000 -0.00000 -0.00000 0.02964 D103 -0.00009 -0.00003 0.00000 -0.00003 -0.00003 -0.00011 D104 3.12538 0.00002 0.00000 0.00002 0.00002 3.12539 D105 -0.03652 0.00003 0.00000 0.00003 0.00003 -0.03649 D106 3.09343 0.00000 0.00000 0.00000 0.00000 3.09343 D107 -3.13122 0.00004 0.00000 0.00004 0.00004 -3.13117 D108 -0.00126 0.00002 0.00000 0.00001 0.00001 -0.00125 D109 3.14023 0.00004 0.00000 0.00004 0.00004 3.14027 D110 0.00182 0.00001 0.00000 0.00001 0.00001 0.00183 D111 0.01495 -0.00000 0.00000 -0.00000 -0.00000 0.01495 D112 -3.12347 -0.00003 0.00000 -0.00003 -0.00003 -3.12350 D113 -3.14057 -0.00001 0.00000 -0.00001 -0.00001 -3.14059 D114 -0.00078 -0.00002 0.00000 -0.00002 -0.00002 -0.00080 D115 -0.00216 0.00001 0.00000 0.00001 0.00001 -0.00215 D116 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D117 0.00079 -0.00002 0.00000 -0.00002 -0.00002 0.00077 D118 -3.14151 -0.00001 0.00000 -0.00001 -0.00001 -3.14152 D119 -3.13897 -0.00001 0.00000 -0.00001 -0.00001 -3.13898 D120 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D121 3.13105 -0.00001 0.00000 -0.00001 -0.00001 3.13104 D122 0.00091 0.00001 0.00000 0.00001 0.00001 0.00092 D123 -0.00984 -0.00002 0.00000 -0.00002 -0.00002 -0.00987 D124 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.051982 0.000002 NO RMS Force 0.003249 0.000001 NO Maximum Displacement 0.039770 0.000006 NO RMS Displacement 0.003835 0.000004 NO Predicted change in Energy=-9.314376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993614 7.970427 6.681180 2 9 0 -2.067333 10.753942 2.807228 3 9 0 2.434588 9.550814 0.024050 4 8 0 1.049082 8.404239 4.457932 5 7 0 1.084675 11.123600 5.112793 6 7 0 2.046197 10.827892 6.011042 7 7 0 2.787356 12.368079 4.524000 8 7 0 -0.519544 7.365034 6.471529 9 7 0 3.809408 4.307873 11.955790 10 6 0 3.040959 11.603218 5.616754 11 6 0 1.548946 12.030851 4.230175 12 6 0 -0.158952 10.400900 5.115094 13 6 0 -0.093377 9.164051 4.175249 14 6 0 -1.384748 8.299345 4.351241 15 6 0 -1.350701 7.072459 3.433281 16 6 0 -1.509119 7.860504 5.782029 17 6 0 -2.198293 7.303996 8.049002 18 6 0 -0.881760 7.050508 7.760794 19 6 0 3.012913 4.781652 11.243650 20 6 0 0.118100 6.479895 8.669968 21 6 0 -0.080435 6.469565 10.057639 22 6 0 0.863955 5.912521 10.904505 23 6 0 2.036370 5.358304 10.372574 24 6 0 2.250396 5.373961 8.988264 25 6 0 1.298001 5.931123 8.148618 26 6 0 0.036364 9.646454 2.739678 27 6 0 1.183448 9.355497 2.002432 28 6 0 1.321163 9.843789 0.711068 29 6 0 0.346483 10.627694 0.109714 30 6 0 -0.803644 10.925001 0.834938 31 6 0 -0.937855 10.433785 2.124287 32 1 0 3.984948 11.622078 6.143295 33 1 0 0.954455 12.408149 3.410204 34 1 0 0.913433 8.013525 5.341986 35 1 0 -2.249148 8.921391 4.100780 36 1 0 -2.735939 7.111047 8.966421 37 1 0 -0.971825 6.921365 10.482518 38 1 0 0.709470 5.909807 11.978690 39 1 0 3.161540 4.946812 8.581729 40 1 0 1.455311 5.940547 7.075290 41 1 0 1.968116 8.759912 2.452106 42 1 0 0.491715 10.994215 -0.900758 43 1 0 -1.598428 11.533102 0.415533 44 1 0 -0.969808 11.067816 4.816010 45 1 0 -0.328012 10.078995 6.144499 46 1 0 -0.456457 6.480806 3.640263 47 1 0 -2.232771 6.445670 3.590052 48 1 0 -1.324987 7.380801 2.384841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859368 0.000000 3 F 8.733864 5.427788 0.000000 4 O 4.634049 4.237685 4.784723 0.000000 5 N 5.388393 3.922682 5.494655 2.797327 0.000000 6 N 5.832142 5.214501 6.133992 3.046388 1.348636 7 N 7.577096 5.396365 5.320807 4.328740 2.189641 8 N 2.555675 5.225653 7.421221 2.755922 4.306565 9 N 9.355048 12.640572 13.105151 8.978724 10.035184 10 C 7.123639 5.891464 5.988187 3.942576 2.076308 11 C 6.567292 4.090569 4.962503 3.667977 1.348209 12 C 4.049091 3.015428 5.776489 2.424431 1.438370 13 C 4.014450 2.880232 4.875720 1.400871 2.471159 14 C 2.850483 2.979084 5.905766 2.438424 3.828111 15 C 3.748914 3.802475 5.665113 2.929591 5.016329 16 C 1.739046 4.187245 7.180828 2.931428 4.221782 17 C 1.716858 6.276581 9.534759 4.965054 5.829972 18 C 2.543962 6.297525 8.781053 4.058280 5.241074 19 C 8.189187 11.517394 12.204867 7.938874 9.029164 20 C 3.982427 7.577289 9.463010 4.723460 5.928892 21 C 4.705281 8.652867 10.793162 6.031210 6.889777 22 C 6.078840 9.879155 11.579653 6.913844 7.794100 23 C 6.763897 10.158137 11.172630 6.725730 7.861912 24 C 6.289985 9.262407 9.891267 5.581187 7.031112 25 C 4.972936 7.944527 8.966750 4.449655 6.018602 26 C 5.246453 2.378367 3.624260 2.349701 2.985396 27 C 6.423158 3.629176 2.348935 2.636746 3.579147 28 C 7.600594 4.087073 1.340725 4.023099 4.590101 29 C 7.835910 3.622020 2.350998 4.934005 5.081501 30 C 6.906810 2.348637 3.609996 4.786744 4.680303 31 C 5.573110 1.358172 4.069889 3.675987 3.673914 32 H 7.894568 6.965135 6.643712 4.670572 3.118012 33 H 6.780848 3.497311 4.671316 4.139805 2.136780 34 H 4.130413 4.777012 5.740873 0.976017 3.123207 35 H 2.849040 2.250461 6.241257 3.357578 4.121684 36 H 2.455047 7.187028 10.613803 6.027039 6.748935 37 H 4.431515 8.648633 11.309165 6.525229 7.121932 38 H 6.783995 10.737411 12.615323 7.930909 8.629308 39 H 7.116196 9.716415 9.744699 5.781174 7.382384 40 H 4.905983 7.334449 7.982042 3.617369 5.554530 41 H 6.567124 4.515209 2.595877 2.234830 3.666981 42 H 8.875618 4.511720 2.591029 5.977809 6.044100 43 H 7.341494 2.558744 4.510869 5.756743 5.425034 44 H 4.143485 2.310473 6.070757 3.361366 2.076558 45 H 3.440860 3.823372 6.735787 2.746945 2.037474 46 H 4.231231 4.642042 5.555185 2.575815 5.108715 47 H 3.529708 4.381938 6.643984 3.919154 5.933567 48 H 4.646559 3.479593 4.941325 3.313810 5.220799 6 7 8 9 10 6 N 0.000000 7 N 2.265566 0.000000 8 N 4.334335 6.305467 0.000000 9 N 8.997754 11.011040 7.626479 0.000000 10 C 1.321418 1.357732 5.600895 9.695150 0.000000 11 C 2.205869 1.316706 5.574242 11.155232 2.081243 12 C 2.418207 3.591645 3.344611 9.983385 3.454947 13 C 3.273573 4.322736 2.948048 9.967498 4.225107 14 C 4.573825 5.830171 2.473284 10.036945 5.666037 15 C 5.682168 6.808581 3.163443 10.339382 6.676975 16 C 4.636605 6.352996 1.303902 8.889502 5.893931 17 C 5.881055 7.932671 2.304418 7.767382 7.200618 18 C 5.089517 7.226050 1.375620 6.864918 6.380579 19 C 8.054299 10.136983 6.474971 1.168766 8.842879 20 C 5.449084 7.680149 2.454220 5.398153 6.641811 21 C 6.316052 8.581250 3.722213 4.838055 7.471208 22 C 7.035947 9.278176 4.865711 3.515080 8.067447 23 C 6.995673 9.160062 5.077186 2.598777 7.913657 24 C 6.216985 8.314786 4.239210 3.517566 7.127111 25 C 5.395125 7.535943 2.858706 4.841143 6.451426 26 C 4.017094 4.261339 4.409152 11.299249 4.597182 27 C 4.356747 4.243404 5.180247 11.464882 4.643912 28 C 5.439104 4.802105 6.535697 12.778164 5.488081 29 C 6.144492 5.335984 7.201919 13.865839 6.208005 30 C 5.909575 5.346675 6.672723 13.738266 6.173063 31 C 4.915969 4.835009 5.337671 12.518856 5.421794 32 H 2.099280 2.147757 6.206497 9.344169 1.081072 33 H 3.233183 2.145152 6.080903 12.115785 3.141699 34 H 3.106678 4.810699 1.936448 8.115475 4.181836 35 H 5.072853 6.117610 3.321781 10.940376 6.121732 36 H 6.739289 8.824867 3.346850 7.722414 8.048132 37 H 6.660593 8.905171 4.060718 5.644561 7.854798 38 H 7.847752 10.079647 5.827262 3.489461 8.850141 39 H 6.514562 8.466426 4.883761 3.494605 7.287891 40 H 5.036656 7.042484 2.508734 5.659212 6.058667 41 H 4.116876 4.240610 4.928478 10.655093 4.387525 42 H 7.086400 6.048593 8.279143 14.866240 7.024777 43 H 6.714934 6.067273 7.430469 14.650125 6.970045 44 H 3.252991 3.986506 4.080940 10.932254 4.124814 45 H 2.493095 4.191830 2.740295 9.175794 3.735202 46 H 5.548065 6.779623 2.966800 9.595167 6.509803 47 H 6.585942 7.819774 3.476102 10.538676 7.649840 48 H 6.032964 6.808841 4.165334 11.287514 6.880084 11 12 13 14 15 11 C 0.000000 12 C 2.521257 0.000000 13 C 3.304358 1.554800 0.000000 14 C 4.748195 2.550016 1.564074 0.000000 15 C 5.799021 3.915007 2.550713 1.532663 0.000000 16 C 5.399241 2.953196 2.507050 1.501734 2.482484 17 C 7.139216 4.728376 4.785022 3.914845 4.698606 18 C 6.570952 4.329816 4.236124 3.665739 4.352902 19 C 10.192297 8.899206 8.877880 8.900499 9.235301 20 C 7.250669 5.299827 5.239458 4.921418 5.470960 21 C 8.218401 6.315878 6.470158 6.132887 6.771940 22 C 9.080191 7.396565 7.534708 7.327951 7.878410 23 C 9.082375 7.608436 7.578019 7.523976 7.909763 24 C 8.212529 6.787969 6.559205 6.578307 6.834517 25 C 7.254230 5.594988 5.308053 5.217825 5.527447 26 C 3.192935 2.499987 1.520002 2.536019 3.005076 27 C 3.500564 3.547333 2.527463 3.637031 3.698851 28 C 4.149607 4.679376 3.803093 4.791463 4.714824 29 C 4.515857 5.035944 4.343305 5.138961 5.154244 30 C 4.276122 4.360051 3.842278 4.426752 4.678967 31 C 3.628989 3.090744 2.555741 3.116869 3.630760 32 H 3.124296 4.440763 5.152459 6.563966 7.517470 33 H 1.080799 2.859260 3.493911 4.820756 5.812388 34 H 4.216504 2.626984 1.923188 2.518909 3.107259 35 H 4.910296 2.754397 2.170663 1.094011 2.161321 36 H 8.062056 5.683020 5.844082 4.953550 5.704035 37 H 8.458897 6.448036 6.751515 6.297769 7.061028 38 H 9.910166 8.248213 8.492842 8.262785 8.866796 39 H 8.468771 7.265693 6.913513 7.057282 7.168347 40 H 6.722741 5.132539 4.604308 4.588061 4.734887 41 H 3.746502 3.782693 2.717039 3.880790 3.850291 42 H 5.340303 6.079957 5.427493 6.194104 6.128504 43 H 4.970434 5.043793 4.691806 5.098298 5.391243 44 H 2.759485 1.091657 2.191581 2.837714 4.244985 45 H 3.316225 1.091732 2.184061 2.738544 4.175626 46 H 5.930652 4.198901 2.760044 2.162012 1.092047 47 H 6.775352 4.719144 3.508427 2.175928 1.093385 48 H 5.769551 4.234964 2.811122 2.171180 1.093144 16 17 18 19 20 16 C 0.000000 17 C 2.433892 0.000000 18 C 2.228269 1.371342 0.000000 19 C 7.730292 6.612462 5.696180 0.000000 20 C 3.590838 2.535827 1.466942 4.229398 0.000000 21 C 4.717700 3.035823 2.501023 3.718128 1.401840 22 C 5.972093 4.412195 3.771665 2.451918 2.423091 23 C 6.317009 5.207405 4.266196 1.430013 2.799391 24 C 5.531437 4.939442 3.758710 2.453371 2.423033 25 C 4.147672 3.757496 2.480885 3.720407 1.401829 26 C 3.851497 6.218498 5.726560 10.239320 6.723252 27 C 4.875477 7.225361 6.537338 10.472207 7.338944 28 C 6.136657 8.525397 7.896450 11.807731 8.723946 29 C 6.578431 8.975252 8.534862 12.854983 9.514954 30 C 5.861957 8.191425 7.936326 12.674704 9.055179 31 C 4.508569 6.818104 6.574186 11.433195 7.719730 32 H 6.668187 7.778818 6.870254 8.587776 6.912209 33 H 5.689975 7.583577 7.141682 11.124908 7.969240 34 H 2.466943 4.184997 3.162396 7.048578 3.749672 35 H 2.121255 4.266967 4.331934 9.790164 5.695810 36 H 3.493870 1.080718 2.212506 6.607659 2.937989 37 H 4.823408 2.751841 2.726274 4.586483 2.160595 38 H 6.864836 5.083433 4.650146 2.668120 3.409158 39 H 6.176000 5.879449 4.631171 2.671178 3.408908 40 H 3.761197 4.019444 2.676534 4.598303 2.149891 41 H 4.897804 7.127685 6.263068 9.706153 6.876252 42 H 7.647426 10.047490 9.615703 13.872239 10.588554 43 H 6.503478 8.747287 8.634820 13.568149 9.829398 44 H 3.392771 5.111531 4.981793 9.833233 6.089791 45 H 2.539311 3.850416 3.477179 8.076197 4.419336 46 H 2.756596 4.811300 4.181413 8.528490 5.062416 47 H 2.707432 4.540941 4.425624 9.426756 5.597617 48 H 3.435827 5.731604 5.404296 10.200561 6.511295 21 22 23 24 25 21 C 0.000000 22 C 1.385408 0.000000 23 C 2.411420 1.401664 0.000000 24 C 2.788672 2.425746 1.400845 0.000000 25 C 2.415444 2.789920 2.412320 1.386539 0.000000 26 C 7.978647 9.016184 8.980498 7.886759 6.682219 27 C 8.649415 9.550030 9.314736 8.111280 7.036695 28 C 10.035350 10.934810 10.675944 9.452767 8.403966 29 C 10.790436 11.791020 11.659695 10.490722 9.358801 30 C 10.268016 11.371105 11.402644 10.325596 9.101958 31 C 8.910011 10.038954 10.131178 9.103897 7.846374 32 H 7.641846 8.062801 7.805038 7.081065 6.605148 33 H 8.973637 9.917960 9.967218 9.070502 8.032587 34 H 5.060530 5.946283 5.798103 4.695755 3.515889 35 H 6.796980 8.064453 8.390271 7.531113 6.157026 36 H 2.941761 4.260502 5.274875 5.280292 4.281787 37 H 1.085919 2.136804 3.391826 3.874270 3.402907 38 H 2.151213 1.085240 2.155093 3.406499 3.875083 39 H 3.873950 3.406872 2.154637 1.085315 2.151564 40 H 3.395996 3.874710 3.398341 2.147708 1.084836 41 H 8.202828 8.987205 8.620291 7.366526 6.395417 42 H 11.869553 12.857932 12.697932 11.509690 10.400780 43 H 10.996087 12.152070 12.267133 11.235666 9.978581 44 H 7.029194 8.185935 8.515341 7.758699 6.529537 45 H 5.329347 6.437232 6.764010 6.072276 4.885208 46 H 6.428393 7.405110 7.266238 6.095349 4.868834 47 H 6.816363 7.960854 8.087678 7.098454 5.788924 48 H 7.826308 8.918072 8.899050 7.772771 6.496365 26 27 28 29 30 26 C 0.000000 27 C 1.394271 0.000000 28 C 2.409338 1.387449 0.000000 29 C 2.824131 2.429275 1.387853 0.000000 30 C 2.443016 2.788354 2.387293 1.391809 0.000000 31 C 1.395599 2.382746 2.729184 2.397004 1.386263 32 H 5.574856 5.489311 6.306120 7.115569 7.182979 33 H 2.986545 3.369413 3.741089 3.799063 3.452917 34 H 3.194951 3.609214 4.996150 5.876392 5.633695 35 H 2.757151 4.046509 5.008801 5.057408 4.095077 36 H 7.272295 8.300380 9.595770 10.015458 9.187003 37 H 8.270074 9.081964 10.453688 11.093686 10.446683 38 H 9.988741 10.565186 11.950300 12.777433 12.313606 39 H 8.122987 8.163118 9.450643 10.581682 10.558134 40 H 5.877473 6.121248 7.467034 8.468653 8.299978 41 H 2.144836 1.082881 2.150476 3.406626 3.871110 42 H 3.908527 3.404762 2.146963 1.084659 2.166884 43 H 3.410812 3.872860 3.386020 2.167018 1.085067 44 H 2.709946 3.935070 4.857709 4.906685 3.987097 45 H 3.451473 4.468186 5.683069 6.097101 5.397536 46 H 3.327950 3.692645 4.801017 5.505104 5.266996 47 H 4.014614 4.760062 5.697913 6.021182 5.449537 48 H 2.666903 3.215262 3.983709 4.302596 3.903249 31 32 33 34 35 31 C 0.000000 32 H 6.465172 0.000000 33 H 3.022007 4.155909 0.000000 34 H 4.431536 4.806033 4.800644 0.000000 35 H 2.813068 7.094331 4.785128 3.516636 0.000000 36 H 7.815913 8.572617 8.517619 5.221964 5.214286 37 H 9.066327 8.092908 9.156035 5.583196 6.808688 38 H 10.967649 8.798331 10.756738 6.965132 8.937814 39 H 9.413313 7.154239 9.342774 4.995463 8.071662 40 H 7.101328 6.288677 7.450743 2.755941 5.608579 41 H 3.369567 5.087680 3.905777 3.165574 4.530951 42 H 3.392440 7.887685 4.560454 6.930672 6.068304 43 H 2.136515 7.999329 4.031250 6.554907 4.563498 44 H 2.765573 5.159311 2.734148 3.626560 2.599117 45 H 4.081653 4.580691 3.813928 2.539956 3.034403 46 H 4.260982 7.240436 6.097293 2.668649 3.063049 47 H 4.441884 8.483766 6.763276 3.927600 2.527905 48 H 3.088442 7.765940 5.614397 3.762389 2.484339 36 37 38 39 40 36 H 0.000000 37 H 2.333801 0.000000 38 H 4.731552 2.467495 0.000000 39 H 6.293819 4.959492 4.298761 0.000000 40 H 4.744789 4.296766 4.959895 2.483563 0.000000 41 H 8.202633 8.747058 10.023128 7.316848 5.439266 42 H 11.084132 12.178220 13.848423 11.559265 9.491334 43 H 9.693616 11.090759 13.063477 11.520558 9.217068 44 H 6.000096 7.021565 8.984932 8.289473 6.105279 45 H 4.750797 5.404029 7.245431 6.667560 4.601452 46 H 5.827624 6.875765 8.438886 6.313567 3.968142 47 H 5.440703 7.022988 8.905795 7.500800 5.099410 48 H 6.736524 8.118385 9.916894 8.028365 5.639566 41 42 43 44 45 41 H 0.000000 42 H 4.291103 0.000000 43 H 4.955648 2.528185 0.000000 44 H 4.421070 5.901094 4.469436 0.000000 45 H 4.543781 7.151590 6.045613 1.776106 0.000000 46 H 3.533354 6.472307 6.101530 4.763042 4.385733 47 H 4.929309 6.948342 6.030085 4.945936 4.832635 48 H 3.570854 5.210789 4.603753 4.430669 4.733840 46 47 48 46 H 0.000000 47 H 1.777371 0.000000 48 H 1.772123 1.775127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344175 0.0738844 0.0660455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.6367778660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.5824282199 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.001393 -0.000209 0.000296 Rot= 1.000000 0.000001 -0.000008 -0.000035 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24244452 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000258720 -0.000097883 0.000110872 2 9 0.000078617 0.000095927 -0.000200734 3 9 0.000471196 -0.000150546 -0.000312230 4 8 -0.000219902 -0.000354154 0.000979488 5 7 -0.000202686 -0.000387199 -0.000161619 6 7 0.000295792 0.000625042 -0.000130993 7 7 0.000956984 0.000096318 0.000139164 8 7 -0.000972871 0.000581637 -0.000973882 9 7 -0.009869364 0.005860034 -0.008758951 10 6 0.000075654 -0.000312622 0.000318653 11 6 -0.001078026 -0.000025789 -0.000076554 12 6 0.000046310 0.000134842 -0.000096902 13 6 0.000127164 -0.000283636 0.000175226 14 6 0.000291897 0.000219136 0.000112959 15 6 -0.000012169 -0.000120099 0.000090762 16 6 0.000931124 -0.000492117 0.000803698 17 6 -0.000140013 0.000023857 -0.000051864 18 6 -0.000049699 0.000119885 -0.000268429 19 6 0.009798968 -0.005791038 0.008651895 20 6 0.000028131 -0.000025203 -0.000157259 21 6 -0.000202728 0.000158936 -0.000065957 22 6 -0.000203345 0.000035892 0.000358686 23 6 0.000427702 -0.000260169 0.000370634 24 6 0.000106090 0.000016436 -0.000401803 25 6 -0.000106056 -0.000014585 -0.000064564 26 6 0.000164952 -0.000228859 0.000335205 27 6 0.000068844 -0.000142191 0.000409779 28 6 0.000048086 -0.000004373 0.000055532 29 6 -0.000461358 0.000257423 -0.000149366 30 6 -0.000071650 0.000098579 -0.000039264 31 6 -0.000399584 0.000302205 -0.000261459 32 1 0.000014506 -0.000074838 0.000058253 33 1 -0.000151910 0.000025766 -0.000065263 34 1 0.000053822 0.000419479 -0.000975223 35 1 -0.000028061 -0.000265608 0.000091510 36 1 -0.000050914 -0.000004571 0.000058356 37 1 -0.000019207 0.000014830 -0.000007572 38 1 -0.000019712 -0.000002391 0.000047193 39 1 0.000006015 0.000014128 -0.000021403 40 1 -0.000005600 0.000038953 0.000026695 41 1 0.000047420 -0.000068099 0.000034571 42 1 -0.000026236 0.000017450 -0.000004215 43 1 -0.000003791 -0.000011366 0.000019259 44 1 0.000041833 -0.000092613 0.000078279 45 1 0.000002754 -0.000008160 -0.000040710 46 1 0.000003755 0.000009713 -0.000010529 47 1 -0.000011203 0.000030789 -0.000035791 48 1 -0.000040254 0.000020851 0.000005864 ------------------------------------------------------------------- Cartesian Forces: Max 0.009869364 RMS 0.001718193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438054 RMS 0.000914912 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 24 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00532160 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000496 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 3.28632 -0.00005 0.00000 -0.00018 -0.00018 3.28614 R2 3.24439 -0.00033 0.00000 -0.00114 -0.00114 3.24325 R3 2.56657 -0.00014 0.00000 -0.00050 -0.00050 2.56608 R4 2.53360 0.00058 0.00000 0.00202 0.00202 2.53562 R5 2.64726 -0.00017 0.00000 -0.00059 -0.00059 2.64667 R6 1.84441 -0.00106 0.00000 -0.00367 -0.00367 1.84074 R7 2.54855 0.00018 0.00000 0.00062 0.00062 2.54917 R8 2.54774 -0.00008 0.00000 -0.00029 -0.00029 2.54745 R9 2.71813 -0.00010 0.00000 -0.00035 -0.00035 2.71778 R10 2.49712 -0.00033 0.00000 -0.00114 -0.00114 2.49598 R11 2.56574 0.00016 0.00000 0.00055 0.00055 2.56629 R12 2.48821 0.00112 0.00000 0.00390 0.00390 2.49211 R13 2.46402 -0.00157 0.00000 -0.00544 -0.00544 2.45857 R14 2.59955 -0.00007 0.00000 -0.00026 -0.00026 2.59929 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04293 0.00004 0.00000 0.00014 0.00014 2.04307 R17 2.04241 0.00014 0.00000 0.00049 0.00049 2.04290 R18 2.93815 -0.00001 0.00000 -0.00003 -0.00003 2.93812 R19 2.06293 -0.00011 0.00000 -0.00038 -0.00038 2.06255 R20 2.06307 -0.00004 0.00000 -0.00013 -0.00013 2.06295 R21 2.95567 -0.00015 0.00000 -0.00053 -0.00053 2.95515 R22 2.87239 0.00015 0.00000 0.00053 0.00053 2.87291 R23 2.89631 0.00001 0.00000 0.00004 0.00004 2.89636 R24 2.83787 -0.00037 0.00000 -0.00128 -0.00128 2.83658 R25 2.06738 -0.00015 0.00000 -0.00052 -0.00052 2.06686 R26 2.06367 -0.00001 0.00000 -0.00002 -0.00002 2.06365 R27 2.06620 -0.00001 0.00000 -0.00005 -0.00005 2.06615 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.59146 -0.00003 0.00000 -0.00012 -0.00012 2.59134 R30 2.04226 0.00008 0.00000 0.00026 0.00026 2.04252 R31 2.77212 -0.00007 0.00000 -0.00024 -0.00024 2.77187 R32 2.70233 -0.00014 0.00000 -0.00049 -0.00049 2.70185 R33 2.64909 0.00015 0.00000 0.00052 0.00052 2.64961 R34 2.64907 -0.00004 0.00000 -0.00013 -0.00013 2.64894 R35 2.61804 0.00030 0.00000 0.00105 0.00105 2.61909 R36 2.05209 0.00002 0.00000 0.00007 0.00007 2.05216 R37 2.64876 0.00047 0.00000 0.00162 0.00162 2.65038 R38 2.05081 0.00005 0.00000 0.00017 0.00017 2.05098 R39 2.64721 0.00045 0.00000 0.00156 0.00156 2.64878 R40 2.62018 0.00007 0.00000 0.00023 0.00023 2.62041 R41 2.05095 0.00001 0.00000 0.00003 0.00003 2.05097 R42 2.05004 -0.00003 0.00000 -0.00009 -0.00009 2.04995 R43 2.63479 0.00017 0.00000 0.00057 0.00057 2.63536 R44 2.63730 0.00074 0.00000 0.00258 0.00258 2.63988 R45 2.62190 0.00049 0.00000 0.00169 0.00169 2.62359 R46 2.04635 0.00009 0.00000 0.00030 0.00030 2.04665 R47 2.62266 0.00058 0.00000 0.00202 0.00202 2.62468 R48 2.63014 -0.00004 0.00000 -0.00015 -0.00015 2.62998 R49 2.04971 0.00001 0.00000 0.00002 0.00002 2.04973 R50 2.61966 -0.00002 0.00000 -0.00007 -0.00007 2.61959 R51 2.05048 -0.00001 0.00000 -0.00004 -0.00004 2.05044 A1 1.56275 -0.00008 0.00000 -0.00027 -0.00027 1.56248 A2 1.86143 -0.00015 0.00000 -0.00051 -0.00051 1.86091 A3 1.91566 -0.00011 0.00000 -0.00037 -0.00037 1.91529 A4 2.10041 0.00009 0.00000 0.00031 0.00031 2.10071 A5 2.26126 0.00002 0.00000 0.00008 0.00008 2.26134 A6 1.78168 0.00048 0.00000 0.00168 0.00168 1.78336 A7 1.78339 0.00001 0.00000 0.00002 0.00002 1.78341 A8 1.96346 -0.00002 0.00000 -0.00006 -0.00006 1.96340 A9 2.01537 -0.00018 0.00000 -0.00061 -0.00061 2.01475 A10 2.12028 0.00000 0.00000 0.00001 0.00001 2.12030 A11 2.14751 0.00017 0.00000 0.00060 0.00060 2.14811 A12 1.92852 -0.00020 0.00000 -0.00070 -0.00070 1.92782 A13 2.14381 0.00002 0.00000 0.00006 0.00006 2.14388 A14 2.21084 0.00019 0.00000 0.00064 0.00064 2.21148 A15 1.94149 -0.00005 0.00000 -0.00017 -0.00017 1.94132 A16 1.91221 0.00004 0.00000 0.00015 0.00015 1.91236 A17 1.85829 0.00002 0.00000 0.00006 0.00006 1.85835 A18 1.93019 0.00004 0.00000 0.00013 0.00013 1.93032 A19 1.91978 -0.00003 0.00000 -0.00010 -0.00010 1.91968 A20 1.90016 -0.00002 0.00000 -0.00007 -0.00007 1.90009 A21 1.92185 -0.00001 0.00000 -0.00002 -0.00002 1.92183 A22 1.92920 -0.00011 0.00000 -0.00040 -0.00040 1.92880 A23 1.86827 0.00002 0.00000 0.00007 0.00007 1.86834 A24 1.91448 0.00002 0.00000 0.00008 0.00008 1.91456 A25 1.89867 -0.00001 0.00000 -0.00003 -0.00003 1.89864 A26 1.93072 0.00009 0.00000 0.00031 0.00031 1.93103 A27 1.93566 0.00007 0.00000 0.00025 0.00025 1.93591 A28 1.91467 -0.00019 0.00000 -0.00067 -0.00067 1.91401 A29 1.88836 0.00017 0.00000 0.00060 0.00060 1.88896 A30 1.91618 0.00007 0.00000 0.00023 0.00023 1.91641 A31 1.91303 -0.00011 0.00000 -0.00037 -0.00037 1.91265 A32 1.89530 -0.00001 0.00000 -0.00005 -0.00005 1.89525 A33 1.91598 0.00002 0.00000 0.00006 0.00006 1.91604 A34 1.93381 0.00000 0.00000 0.00001 0.00001 1.93381 A35 1.92748 -0.00004 0.00000 -0.00015 -0.00015 1.92733 A36 1.89954 0.00002 0.00000 0.00005 0.00005 1.89959 A37 1.89161 0.00002 0.00000 0.00007 0.00007 1.89168 A38 1.89462 -0.00001 0.00000 -0.00004 -0.00004 1.89458 A39 1.98063 0.00029 0.00000 0.00102 0.00102 1.98165 A40 2.14699 0.00010 0.00000 0.00033 0.00033 2.14732 A41 2.15556 -0.00039 0.00000 -0.00135 -0.00135 2.15421 A42 1.92734 -0.00031 0.00000 -0.00107 -0.00107 1.92627 A43 2.11199 0.00014 0.00000 0.00048 0.00048 2.11247 A44 2.24339 0.00017 0.00000 0.00059 0.00059 2.24398 A45 1.99051 0.00011 0.00000 0.00038 0.00038 1.99088 A46 2.08327 -0.00007 0.00000 -0.00024 -0.00024 2.08304 A47 2.20931 -0.00004 0.00000 -0.00014 -0.00014 2.20917 A48 2.11747 -0.00003 0.00000 -0.00010 -0.00010 2.11736 A49 2.08917 -0.00008 0.00000 -0.00027 -0.00027 2.08890 A50 2.07655 0.00011 0.00000 0.00037 0.00037 2.07692 A51 2.10775 0.00000 0.00000 0.00001 0.00001 2.10775 A52 2.09497 -0.00002 0.00000 -0.00006 -0.00006 2.09491 A53 2.08022 0.00002 0.00000 0.00005 0.00005 2.08027 A54 2.09114 -0.00009 0.00000 -0.00031 -0.00031 2.09083 A55 2.10484 0.00003 0.00000 0.00012 0.00012 2.10496 A56 2.08715 0.00005 0.00000 0.00019 0.00019 2.08734 A57 2.09379 0.00003 0.00000 0.00009 0.00009 2.09389 A58 2.09685 0.00005 0.00000 0.00018 0.00018 2.09703 A59 2.09254 -0.00008 0.00000 -0.00027 -0.00027 2.09227 A60 2.09205 -0.00000 0.00000 -0.00001 -0.00001 2.09204 A61 2.08751 0.00002 0.00000 0.00008 0.00008 2.08759 A62 2.10363 -0.00002 0.00000 -0.00007 -0.00007 2.10355 A63 2.10625 0.00006 0.00000 0.00022 0.00022 2.10647 A64 2.07900 -0.00005 0.00000 -0.00018 -0.00018 2.07883 A65 2.09790 -0.00001 0.00000 -0.00004 -0.00004 2.09786 A66 2.09832 -0.00026 0.00000 -0.00089 -0.00089 2.09743 A67 2.13639 0.00035 0.00000 0.00121 0.00121 2.13760 A68 2.04752 -0.00009 0.00000 -0.00032 -0.00032 2.04720 A69 2.09482 -0.00003 0.00000 -0.00012 -0.00012 2.09470 A70 2.08443 0.00001 0.00000 0.00003 0.00003 2.08446 A71 2.10382 0.00003 0.00000 0.00009 0.00009 2.10391 A72 2.07426 0.00004 0.00000 0.00014 0.00014 2.07440 A73 2.07673 0.00003 0.00000 0.00011 0.00011 2.07684 A74 2.13219 -0.00007 0.00000 -0.00025 -0.00025 2.13194 A75 2.06601 0.00007 0.00000 0.00025 0.00025 2.06626 A76 2.09496 -0.00000 0.00000 -0.00001 -0.00001 2.09495 A77 2.12221 -0.00007 0.00000 -0.00024 -0.00024 2.12197 A78 2.08168 0.00003 0.00000 0.00010 0.00010 2.08178 A79 2.12186 0.00001 0.00000 0.00002 0.00002 2.12188 A80 2.07965 -0.00003 0.00000 -0.00012 -0.00012 2.07953 A81 2.08493 0.00018 0.00000 0.00064 0.00064 2.08557 A82 2.05406 -0.00028 0.00000 -0.00098 -0.00098 2.05308 A83 2.14414 0.00010 0.00000 0.00034 0.00034 2.14449 A84 3.14114 -0.00011 0.00000 -0.00037 -0.00037 3.14077 A85 3.14470 0.00001 0.00000 0.00003 0.00003 3.14473 D1 -0.00091 -0.00001 0.00000 -0.00003 -0.00003 -0.00094 D2 -3.13954 0.00001 0.00000 0.00004 0.00004 -3.13950 D3 0.00806 0.00002 0.00000 0.00008 0.00008 0.00814 D4 -3.10348 -0.00001 0.00000 -0.00004 -0.00004 -3.10353 D5 1.19105 0.00001 0.00000 0.00005 0.00005 1.19110 D6 -0.92703 0.00006 0.00000 0.00022 0.00022 -0.92681 D7 -3.03094 0.00001 0.00000 0.00004 0.00004 -3.03090 D8 0.01456 -0.00014 0.00000 -0.00047 -0.00047 0.01409 D9 3.05074 -0.00010 0.00000 -0.00035 -0.00035 3.05039 D10 -0.01776 0.00017 0.00000 0.00058 0.00058 -0.01718 D11 3.12807 0.00005 0.00000 0.00019 0.00019 3.12826 D12 -3.04130 0.00012 0.00000 0.00043 0.00043 -3.04087 D13 0.10453 0.00001 0.00000 0.00004 0.00004 0.10457 D14 -1.58957 0.00003 0.00000 0.00009 0.00009 -1.58948 D15 2.55410 -0.00002 0.00000 -0.00006 -0.00006 2.55404 D16 0.50192 -0.00003 0.00000 -0.00009 -0.00009 0.50183 D17 1.42323 0.00006 0.00000 0.00022 0.00022 1.42344 D18 -0.71629 0.00002 0.00000 0.00007 0.00007 -0.71622 D19 -2.76847 0.00001 0.00000 0.00004 0.00004 -2.76843 D20 -0.00732 0.00008 0.00000 0.00027 0.00027 -0.00705 D21 3.12662 0.00007 0.00000 0.00025 0.00025 3.12686 D22 -0.00282 0.00002 0.00000 0.00006 0.00006 -0.00276 D23 -3.13662 0.00002 0.00000 0.00008 0.00008 -3.13654 D24 0.01213 -0.00011 0.00000 -0.00037 -0.00037 0.01176 D25 -3.13389 0.00001 0.00000 0.00004 0.00004 -3.13386 D26 -0.00659 -0.00001 0.00000 -0.00003 -0.00003 -0.00662 D27 3.13203 -0.00003 0.00000 -0.00010 -0.00010 3.13192 D28 0.01317 0.00003 0.00000 0.00010 0.00010 0.01328 D29 3.14041 0.00004 0.00000 0.00015 0.00015 3.14057 D30 0.88118 0.00003 0.00000 0.00010 0.00010 0.88128 D31 3.00802 -0.00010 0.00000 -0.00036 -0.00036 3.00767 D32 -1.16118 0.00001 0.00000 0.00005 0.00005 -1.16113 D33 3.01030 0.00007 0.00000 0.00026 0.00026 3.01055 D34 -1.14605 -0.00006 0.00000 -0.00020 -0.00020 -1.14625 D35 0.96793 0.00006 0.00000 0.00021 0.00021 0.96814 D36 -1.17341 0.00005 0.00000 0.00019 0.00019 -1.17322 D37 0.95342 -0.00008 0.00000 -0.00026 -0.00026 0.95316 D38 3.06741 0.00004 0.00000 0.00014 0.00014 3.06755 D39 -1.02168 -0.00001 0.00000 -0.00002 -0.00002 -1.02169 D40 1.09800 -0.00000 0.00000 -0.00001 -0.00001 1.09799 D41 -3.12034 -0.00003 0.00000 -0.00009 -0.00009 -3.12043 D42 3.13907 0.00006 0.00000 0.00021 0.00021 3.13928 D43 -1.02444 0.00006 0.00000 0.00022 0.00022 -1.02421 D44 1.04041 0.00004 0.00000 0.00014 0.00014 1.04055 D45 1.04452 0.00000 0.00000 0.00001 0.00001 1.04453 D46 -3.11899 0.00001 0.00000 0.00002 0.00002 -3.11897 D47 -1.05414 -0.00002 0.00000 -0.00007 -0.00007 -1.05420 D48 -0.05218 0.00002 0.00000 0.00006 0.00006 -0.05212 D49 3.13765 0.00002 0.00000 0.00006 0.00006 3.13771 D50 2.02407 0.00002 0.00000 0.00005 0.00005 2.02413 D51 -1.06928 0.00002 0.00000 0.00006 0.00006 -1.06922 D52 -2.15512 0.00009 0.00000 0.00032 0.00032 -2.15479 D53 1.03472 0.00009 0.00000 0.00033 0.00033 1.03504 D54 0.99863 -0.00012 0.00000 -0.00043 -0.00043 0.99820 D55 3.09717 -0.00009 0.00000 -0.00031 -0.00031 3.09686 D56 -1.08610 -0.00013 0.00000 -0.00046 -0.00046 -1.08655 D57 -1.12017 0.00003 0.00000 0.00009 0.00009 -1.12008 D58 0.97838 0.00006 0.00000 0.00020 0.00020 0.97858 D59 3.07829 0.00002 0.00000 0.00006 0.00006 3.07835 D60 3.08255 0.00007 0.00000 0.00024 0.00024 3.08279 D61 -1.10209 0.00010 0.00000 0.00035 0.00035 -1.10174 D62 0.99783 0.00006 0.00000 0.00021 0.00021 0.99803 D63 2.33162 0.00005 0.00000 0.00019 0.00019 2.33180 D64 -0.80672 0.00008 0.00000 0.00027 0.00027 -0.80646 D65 -1.82023 0.00006 0.00000 0.00022 0.00022 -1.82001 D66 1.32462 0.00009 0.00000 0.00030 0.00030 1.32491 D67 0.27108 -0.00004 0.00000 -0.00013 -0.00013 0.27095 D68 -2.86726 -0.00001 0.00000 -0.00005 -0.00005 -2.86731 D69 -0.01357 -0.00003 0.00000 -0.00012 -0.00012 -0.01369 D70 -3.13958 -0.00005 0.00000 -0.00017 -0.00017 -3.13975 D71 3.09510 0.00000 0.00000 0.00001 0.00001 3.09511 D72 -0.03092 -0.00001 0.00000 -0.00004 -0.00004 -0.03096 D73 2.84417 -0.00000 0.00000 -0.00000 -0.00000 2.84417 D74 -0.29822 0.00003 0.00000 0.00009 0.00009 -0.29813 D75 -0.31374 0.00002 0.00000 0.00006 0.00006 -0.31368 D76 2.82705 0.00005 0.00000 0.00016 0.00016 2.82720 D77 3.12733 0.00002 0.00000 0.00006 0.00006 3.12739 D78 -0.03845 0.00002 0.00000 0.00007 0.00007 -0.03838 D79 -0.01347 -0.00001 0.00000 -0.00003 -0.00003 -0.01350 D80 3.10394 -0.00001 0.00000 -0.00002 -0.00002 3.10392 D81 -3.12985 -0.00004 0.00000 -0.00014 -0.00014 -3.12998 D82 0.00390 0.00000 0.00000 0.00000 0.00000 0.00390 D83 0.01096 -0.00001 0.00000 -0.00005 -0.00005 0.01092 D84 -3.13848 0.00003 0.00000 0.00009 0.00009 -3.13838 D85 0.00617 0.00002 0.00000 0.00008 0.00008 0.00625 D86 3.13697 0.00000 0.00000 0.00002 0.00002 3.13699 D87 -3.11145 0.00002 0.00000 0.00007 0.00007 -3.11137 D88 0.01936 0.00000 0.00000 0.00001 0.00001 0.01937 D89 -3.14085 -0.00003 0.00000 -0.00009 -0.00009 -3.14094 D90 0.00379 -0.00002 0.00000 -0.00005 -0.00005 0.00373 D91 0.01142 -0.00001 0.00000 -0.00003 -0.00003 0.01139 D92 -3.12713 0.00000 0.00000 0.00001 0.00001 -3.12712 D93 3.13839 0.00000 0.00000 0.00001 0.00001 3.13840 D94 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00625 -0.00001 0.00000 -0.00003 -0.00003 -0.00628 D96 3.13766 -0.00001 0.00000 -0.00004 -0.00004 3.13762 D97 -0.00121 0.00002 0.00000 0.00008 0.00008 -0.00113 D98 -3.13487 -0.00002 0.00000 -0.00006 -0.00006 -3.13493 D99 3.13804 0.00003 0.00000 0.00009 0.00009 3.13813 D100 0.00438 -0.00001 0.00000 -0.00005 -0.00005 0.00433 D101 -3.09587 -0.00004 0.00000 -0.00013 -0.00013 -3.09600 D102 0.02964 0.00000 0.00000 0.00001 0.00001 0.02964 D103 -0.00011 -0.00003 0.00000 -0.00009 -0.00009 -0.00021 D104 3.12539 0.00001 0.00000 0.00005 0.00005 3.12544 D105 -0.03649 0.00003 0.00000 0.00011 0.00011 -0.03638 D106 3.09343 0.00001 0.00000 0.00003 0.00003 3.09346 D107 -3.13117 0.00004 0.00000 0.00013 0.00013 -3.13104 D108 -0.00125 0.00001 0.00000 0.00005 0.00005 -0.00120 D109 3.14027 0.00004 0.00000 0.00013 0.00013 3.14040 D110 0.00183 0.00001 0.00000 0.00005 0.00005 0.00187 D111 0.01495 -0.00000 0.00000 -0.00001 -0.00001 0.01494 D112 -3.12350 -0.00003 0.00000 -0.00009 -0.00009 -3.12359 D113 -3.14059 -0.00001 0.00000 -0.00004 -0.00004 -3.14063 D114 -0.00080 -0.00002 0.00000 -0.00007 -0.00007 -0.00088 D115 -0.00215 0.00001 0.00000 0.00004 0.00004 -0.00211 D116 3.13764 0.00000 0.00000 0.00001 0.00001 3.13765 D117 0.00077 -0.00002 0.00000 -0.00008 -0.00008 0.00069 D118 -3.14152 -0.00001 0.00000 -0.00004 -0.00004 -3.14156 D119 -3.13898 -0.00002 0.00000 -0.00005 -0.00005 -3.13904 D120 0.00191 -0.00000 0.00000 -0.00001 -0.00001 0.00190 D121 3.13104 -0.00001 0.00000 -0.00003 -0.00003 3.13101 D122 0.00092 0.00001 0.00000 0.00004 0.00004 0.00096 D123 -0.00987 -0.00002 0.00000 -0.00007 -0.00007 -0.00994 D124 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000915 0.000001 NO Maximum Displacement 0.044204 0.000006 NO RMS Displacement 0.005321 0.000004 NO Predicted change in Energy=-9.963606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995205 7.969955 6.682192 2 9 0 -2.067606 10.756018 2.803830 3 9 0 2.439217 9.547072 0.027942 4 8 0 1.046519 8.402251 4.460909 5 7 0 1.083196 11.121106 5.115998 6 7 0 2.044460 10.824867 6.014839 7 7 0 2.789103 12.364096 4.529608 8 7 0 -0.522482 7.366379 6.469804 9 7 0 3.798228 4.324157 11.932398 10 6 0 3.040667 11.598332 5.622560 11 6 0 1.548545 12.028224 4.234049 12 6 0 -0.160720 10.399269 5.117414 13 6 0 -0.095043 9.162545 4.177438 14 6 0 -1.386459 8.298237 4.352586 15 6 0 -1.352411 7.071217 3.434768 16 6 0 -1.510918 7.860116 5.782873 17 6 0 -2.199376 7.304378 8.049375 18 6 0 -0.883115 7.051866 7.759369 19 6 0 3.018539 4.786412 11.237221 20 6 0 0.118222 6.482166 8.667282 21 6 0 -0.078742 6.471915 10.055454 22 6 0 0.867449 5.915558 10.901671 23 6 0 2.040325 5.362046 10.367771 24 6 0 2.252170 5.378047 8.982292 25 6 0 1.297765 5.934437 8.144213 26 6 0 0.036107 9.645237 2.741798 27 6 0 1.184317 9.353104 2.006197 28 6 0 1.324291 9.841300 0.714078 29 6 0 0.350115 10.626412 0.111014 30 6 0 -0.800692 10.924817 0.834549 31 6 0 -0.937216 10.434039 2.123783 32 1 0 3.984012 11.615277 6.150469 33 1 0 0.954697 12.406329 3.413642 34 1 0 0.909722 8.012445 5.343044 35 1 0 -2.250774 8.919808 4.101845 36 1 0 -2.736203 7.111323 8.967416 37 1 0 -0.970059 6.923089 10.481237 38 1 0 0.714295 5.912834 11.976138 39 1 0 3.163033 4.951826 8.574121 40 1 0 1.453336 5.944150 7.070683 41 1 0 1.967917 8.756843 2.457213 42 1 0 0.496803 10.992695 -0.899347 43 1 0 -1.594396 11.533462 0.413942 44 1 0 -0.970946 11.066512 4.818082 45 1 0 -0.330609 10.077200 6.146560 46 1 0 -0.458294 6.479446 3.641910 47 1 0 -2.234613 6.444617 3.591388 48 1 0 -1.326532 7.379583 2.386341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864595 0.000000 3 F 8.734946 5.429416 0.000000 4 O 4.632117 4.240744 4.785543 0.000000 5 N 5.386656 3.925171 5.495880 2.796901 0.000000 6 N 5.830446 5.217702 6.134455 3.046253 1.348964 7 N 7.576299 5.399245 5.321940 4.328687 2.190661 8 N 2.554168 5.226513 7.417862 2.751446 4.302204 9 N 9.327767 12.613787 13.070648 8.945720 10.001660 10 C 7.121775 5.894844 5.989087 3.942206 2.077509 11 C 6.565715 4.091526 4.963945 3.667584 1.348054 12 C 4.047765 3.019297 5.778290 2.424150 1.438185 13 C 4.013353 2.883915 4.877361 1.400559 2.470851 14 C 2.850069 2.983839 5.907447 2.437608 3.827607 15 C 3.748635 3.806225 5.666812 2.929075 5.016005 16 C 1.738950 4.191760 7.181130 2.929502 4.219976 17 C 1.716254 6.280680 9.533605 4.961678 5.826439 18 C 2.542463 6.299297 8.777182 4.053008 5.235695 19 C 8.188305 11.516387 12.192106 7.929790 9.019050 20 C 3.980894 7.577844 9.456155 4.716146 5.921363 21 C 4.704123 8.654200 10.786459 6.024230 6.882099 22 C 6.078211 9.880265 11.571359 6.906456 7.785774 23 C 6.763227 10.157916 11.161794 6.717256 7.852642 24 C 6.288353 9.260477 9.879076 5.571563 7.021214 25 C 4.970958 7.943114 8.957003 4.440716 6.009796 26 C 5.246153 2.379767 3.626237 2.349742 2.985198 27 C 6.422338 3.630343 2.350722 2.636042 3.578676 28 C 7.601208 4.087633 1.341795 4.023277 4.590527 29 C 7.837621 3.621247 2.352918 4.934922 5.082519 30 C 6.909560 2.347686 3.611898 4.788111 4.681706 31 C 5.575493 1.357909 4.071801 3.677706 3.675252 32 H 7.891804 6.968530 6.644487 4.669798 3.119146 33 H 6.779864 3.497100 4.673555 4.139787 2.136897 34 H 4.128386 4.779047 5.739752 0.974077 3.121764 35 H 2.848612 2.256117 6.243890 3.356923 4.121841 36 H 2.454910 7.191705 10.612825 6.023628 6.745338 37 H 4.430563 8.650927 11.303974 6.519115 7.115123 38 H 6.783657 10.739024 12.607237 7.923777 8.621119 39 H 7.114239 9.713110 9.730230 5.770926 7.371862 40 H 4.903502 7.331927 7.972027 3.608142 5.546050 41 H 6.565227 4.516890 2.597681 2.233720 3.666280 42 H 8.877545 4.510624 2.592810 5.978706 6.045223 43 H 7.345189 2.557325 4.512735 5.758199 5.426682 44 H 4.142607 2.314365 6.073167 3.360955 2.076351 45 H 3.439106 3.827767 6.737245 2.746517 2.037312 46 H 4.230939 4.645571 5.555778 2.575344 5.108241 47 H 3.529621 4.385923 6.645906 3.918446 5.933113 48 H 4.646218 3.481925 4.943776 3.313767 5.220805 6 7 8 9 10 6 N 0.000000 7 N 2.264869 0.000000 8 N 4.330973 6.301438 0.000000 9 N 8.963952 10.975438 7.600236 0.000000 10 C 1.320817 1.358021 5.596720 9.659274 0.000000 11 C 2.205723 1.318767 5.569610 11.121074 2.083073 12 C 2.418538 3.592703 3.340397 9.951094 3.455691 13 C 3.273658 4.323453 2.943443 9.935138 4.225412 14 C 4.573636 5.830768 2.469297 10.006390 5.665942 15 C 5.682023 6.809212 3.160276 10.309468 6.676850 16 C 4.635113 6.351904 1.301021 8.860400 5.892103 17 C 5.877357 7.929340 2.304531 7.741501 7.196216 18 C 5.084252 7.220549 1.375483 6.838826 6.374353 19 C 8.042701 10.122549 6.474822 1.142307 8.827637 20 C 5.441038 7.671443 2.453822 5.372191 6.632207 21 C 6.307356 8.571890 3.722077 4.813178 7.460657 22 C 7.026222 9.267123 4.866029 3.490619 8.055173 23 C 6.985016 9.147323 5.077350 2.572060 7.899935 24 C 6.206188 8.301781 4.238484 3.493438 7.113471 25 C 5.385916 7.525288 2.857866 4.816188 6.440198 26 C 4.017189 4.262328 4.404911 11.266524 4.597907 27 C 4.356047 4.243703 5.175328 11.430324 4.643831 28 C 5.439129 4.802962 6.531782 12.744015 5.488743 29 C 6.145352 5.337807 7.198851 13.833041 6.209737 30 C 5.911031 5.348982 6.670530 13.706970 6.175330 31 C 4.917668 4.837206 5.335770 12.488555 5.424072 32 H 2.098810 2.148424 6.201903 9.307290 1.081146 33 H 3.233394 2.147606 6.076453 12.082069 3.143795 34 H 3.106229 4.809430 1.933441 8.084956 4.180627 35 H 5.073247 6.119351 3.317735 10.909995 6.122615 36 H 6.735196 8.821268 3.347190 7.697935 8.043229 37 H 6.652811 8.897063 4.060594 5.621110 7.845416 38 H 7.838015 10.068486 5.827703 3.469359 8.837695 39 H 6.503363 8.452198 4.882749 3.474977 7.273426 40 H 5.028482 7.032570 2.507518 5.635527 6.048674 41 H 4.115737 4.240453 4.923043 10.619692 4.386829 42 H 7.087269 6.050531 8.276079 14.833155 7.026614 43 H 6.716654 6.069904 7.428799 14.619484 6.972641 44 H 3.253198 3.988096 4.076799 10.900360 4.125900 45 H 2.493454 4.192497 2.736760 9.144437 3.735495 46 H 5.547725 6.779579 2.964414 9.565325 6.509123 47 H 6.585603 7.820371 3.473660 10.510184 7.649510 48 H 6.033206 6.810096 4.161891 11.257265 6.880652 11 12 13 14 15 11 C 0.000000 12 C 2.520995 0.000000 13 C 3.304044 1.554785 0.000000 14 C 4.747747 2.549849 1.563796 0.000000 15 C 5.798820 3.915016 2.550722 1.532687 0.000000 16 C 5.397434 2.951807 2.505683 1.501054 2.482153 17 C 7.135710 4.725555 4.782562 3.913418 4.697480 18 C 6.565439 4.325146 4.231578 3.662372 4.350033 19 C 10.180822 8.891788 8.870483 8.895792 9.230591 20 C 7.242799 5.293682 5.233413 4.917192 5.467078 21 C 8.210322 6.309918 6.464582 6.129297 6.768669 22 C 9.071150 7.390428 7.528919 7.324464 7.875149 23 C 9.072063 7.601610 7.571249 7.519742 7.905597 24 C 8.201570 6.780265 6.551217 6.572770 6.828971 25 C 7.244758 5.587792 5.300556 5.212393 5.522189 26 C 3.192634 2.500171 1.520281 2.536284 3.005622 27 C 3.500323 3.547289 2.527323 3.636918 3.699028 28 C 4.150075 4.680380 3.803956 4.792489 4.715956 29 C 4.516717 5.037518 4.344753 5.140722 5.156098 30 C 4.277034 4.362189 3.844275 4.429292 4.681427 31 C 3.629553 3.092892 2.558017 3.119460 3.633131 32 H 3.126450 4.441248 5.152420 6.563314 7.516710 33 H 1.081059 2.859245 3.493919 4.820689 5.812625 34 H 4.214789 2.625583 1.921176 2.516968 3.105587 35 H 4.910657 2.754725 2.170671 1.093737 2.160864 36 H 8.058520 5.680336 5.841843 4.952498 5.703217 37 H 8.451812 6.442783 6.746754 6.294822 7.058389 38 H 9.901207 8.242320 8.487365 8.259652 8.863866 39 H 8.456844 7.257465 6.904783 7.051078 7.161984 40 H 6.713532 5.125283 4.596347 4.581944 4.728887 41 H 3.746326 3.782239 2.716536 3.880025 3.849873 42 H 5.341370 6.081603 5.428948 6.195932 6.130426 43 H 4.971528 5.046233 4.693955 5.101258 5.394032 44 H 2.759315 1.091457 2.191511 2.837724 4.245168 45 H 3.315933 1.091665 2.183925 2.738224 4.175384 46 H 5.930174 4.198889 2.760028 2.162071 1.092037 47 H 6.775099 4.719010 3.508325 2.175936 1.093361 48 H 5.769745 4.235136 2.811325 2.171091 1.093142 16 17 18 19 20 16 C 0.000000 17 C 2.433075 0.000000 18 C 2.225745 1.371280 0.000000 19 C 7.727454 6.612802 5.696546 0.000000 20 C 3.587848 2.535567 1.466812 4.229895 0.000000 21 C 4.715207 3.035529 2.501072 3.718957 1.402113 22 C 5.969927 4.412463 3.772232 2.452499 2.423816 23 C 6.314505 5.207944 4.266820 1.429755 2.800146 24 C 5.527908 4.939366 3.758620 2.453988 2.423230 25 C 4.144015 3.757090 2.480522 3.720984 1.401760 26 C 3.850724 6.216702 5.722461 10.231094 6.717374 27 C 4.874073 7.222649 6.532148 10.460920 7.331363 28 C 6.136463 8.524013 7.892383 11.796563 8.717329 29 C 6.579197 8.975155 8.532032 12.845955 9.509904 30 C 5.863678 8.192534 7.934713 12.668154 9.051698 31 C 4.510339 6.819125 6.572812 11.427967 7.716775 32 H 6.665629 7.773287 6.863105 8.569749 6.901269 33 H 5.688634 7.580772 7.136748 11.114449 7.962168 34 H 2.464984 4.182353 3.158418 7.042423 3.744166 35 H 2.120422 4.265589 4.328646 9.785919 5.691876 36 H 3.493326 1.080857 2.212882 6.608652 2.938309 37 H 4.821324 2.751464 2.726299 4.587571 2.160833 38 H 6.862944 5.083831 4.650833 2.669151 3.409981 39 H 6.172117 5.879225 4.630908 2.672141 3.409032 40 H 3.757151 4.018752 2.675879 4.598941 2.149679 41 H 4.895551 7.123781 6.256851 9.693124 6.867349 42 H 7.648271 10.047522 9.612891 13.862661 10.583410 43 H 6.505833 8.749343 8.633998 13.562641 9.826814 44 H 3.391661 5.109202 4.977576 9.826545 6.084311 45 H 2.537885 3.847277 3.472616 8.069948 4.413588 46 H 2.756445 4.810159 4.178709 8.523114 5.058334 47 H 2.707393 4.540273 4.423501 9.423588 5.594813 48 H 3.435308 5.730399 5.401245 10.195208 6.507142 21 22 23 24 25 21 C 0.000000 22 C 1.385963 0.000000 23 C 2.412425 1.402520 0.000000 24 C 2.789511 2.427012 1.401673 0.000000 25 C 2.415884 2.790897 2.413139 1.386663 0.000000 26 C 7.973250 9.010281 8.973187 7.878046 6.674421 27 C 8.642170 9.541833 9.304688 8.099832 7.026762 28 C 10.029085 10.927360 10.666312 9.441660 8.394711 29 C 10.785900 11.785502 11.652100 10.481542 9.351201 30 C 10.265214 11.367599 11.397286 10.318543 9.096076 31 C 8.907682 10.036175 10.126905 9.098043 7.841373 32 H 7.629486 8.048210 7.788868 7.065518 6.592639 33 H 8.966545 9.910010 9.957933 9.060356 8.023801 34 H 5.055402 5.941132 5.792302 4.688960 3.509307 35 H 6.793774 8.061419 8.386479 7.525911 6.151854 36 H 2.941899 4.261163 5.276001 5.280940 4.282011 37 H 1.085954 2.137363 3.392954 3.875145 3.403254 38 H 2.151861 1.085331 2.156053 3.407957 3.876152 39 H 3.874806 3.408221 2.155443 1.085329 2.151644 40 H 3.396271 3.875635 3.399146 2.147756 1.084787 41 H 8.194081 8.977349 8.608532 7.353483 6.384124 42 H 11.864921 12.852187 12.689942 11.500103 10.392953 43 H 10.994327 12.149650 12.262802 11.229507 9.973503 44 H 7.023988 8.180591 8.509273 7.751629 6.522912 45 H 5.323624 6.431617 6.758153 6.065819 4.879007 46 H 6.424769 7.401331 7.261466 6.089283 4.863281 47 H 6.814152 7.958827 8.084950 7.094408 5.784997 48 H 7.822796 8.914470 8.894348 7.766584 6.490645 26 27 28 29 30 26 C 0.000000 27 C 1.394574 0.000000 28 C 2.410292 1.388344 0.000000 29 C 2.825302 2.430828 1.388923 0.000000 30 C 2.444413 2.789856 2.388321 1.391728 0.000000 31 C 1.396964 2.383935 2.730023 2.396971 1.386227 32 H 5.575486 5.489145 6.306778 7.117449 7.185341 33 H 2.986437 3.369838 3.742141 3.800128 3.453691 34 H 3.193070 3.606566 4.994387 5.875383 5.633290 35 H 2.757861 4.047139 5.010709 5.060025 4.098539 36 H 7.270814 8.297869 9.594685 10.015841 9.188714 37 H 8.265674 9.075935 10.448798 11.090491 10.445147 38 H 9.983176 10.557277 11.943154 12.772299 12.310571 39 H 8.113061 8.150104 9.437595 10.570602 10.549346 40 H 5.869057 6.110839 7.457269 8.460359 8.293193 41 H 2.145256 1.083039 2.151470 3.408405 3.872770 42 H 3.909709 3.406335 2.147926 1.084670 2.166679 43 H 3.412162 3.874337 3.387069 2.166940 1.085047 44 H 2.710190 3.935432 4.859229 4.908705 3.989687 45 H 3.451590 4.467877 5.683855 6.098593 5.399712 46 H 3.328192 3.692104 4.801236 5.506185 5.268759 47 H 4.015213 4.760378 5.699313 6.023391 5.452383 48 H 2.667643 3.216155 3.985395 4.304667 3.905540 31 32 33 34 35 31 C 0.000000 32 H 6.467457 0.000000 33 H 3.022084 4.158454 0.000000 34 H 4.431584 4.804539 4.799045 0.000000 35 H 2.816214 7.094714 4.785864 3.514629 0.000000 36 H 7.817424 8.566335 8.514942 5.219277 5.213448 37 H 9.065036 8.081770 9.149945 5.578646 6.806156 38 H 10.965294 8.783355 10.748935 6.960207 8.935212 39 H 9.406039 7.137904 9.331501 4.988453 8.065695 40 H 7.095468 6.277961 7.441932 2.749199 5.602586 41 H 3.371047 5.086789 3.906420 3.162582 4.530863 42 H 3.392318 7.889749 4.561786 6.929635 6.071075 43 H 2.136393 8.002067 4.032118 6.554710 4.567565 44 H 2.767744 5.160233 2.734166 3.624889 2.599864 45 H 4.083876 4.580574 3.813882 2.539148 3.034378 46 H 4.262966 7.239040 6.097260 2.667472 3.062660 47 H 4.444389 8.482683 6.763527 3.925968 2.527330 48 H 3.090341 7.766057 5.614937 3.760777 2.483841 36 37 38 39 40 36 H 0.000000 37 H 2.333742 0.000000 38 H 4.732306 2.468277 0.000000 39 H 6.294370 4.960385 4.300415 0.000000 40 H 4.744695 4.296864 4.960912 2.483565 0.000000 41 H 8.198733 8.739526 10.013485 7.302261 5.427719 42 H 11.084691 12.175018 13.843063 11.547618 9.482834 43 H 9.696441 11.090346 13.061619 11.512584 9.210933 44 H 5.998052 7.017070 8.979877 8.281726 6.098356 45 H 4.747688 5.398772 7.240010 6.660935 4.595495 46 H 5.826590 6.872781 8.435364 6.306690 3.961989 47 H 5.440383 7.021257 8.904093 7.496042 5.094794 48 H 6.735702 8.115590 9.913654 8.021149 5.633045 41 42 43 44 45 41 H 0.000000 42 H 4.292983 0.000000 43 H 4.957283 2.527898 0.000000 44 H 4.420994 5.903281 4.472492 0.000000 45 H 4.542890 7.153149 6.048204 1.775844 0.000000 46 H 3.532214 6.473379 6.103571 4.763125 4.385591 47 H 4.928894 6.950708 6.033439 4.946063 4.832162 48 H 3.571451 5.212952 4.606172 4.430942 4.733735 46 47 48 46 H 0.000000 47 H 1.777379 0.000000 48 H 1.772156 1.775081 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343327 0.0740446 0.0661681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9213186575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8669551518 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.001212 0.000164 -0.000280 Rot= 1.000000 0.000006 0.000031 -0.000023 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24155765 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000296658 0.000119529 -0.000115751 2 9 0.000051954 -0.000041946 0.000113110 3 9 -0.000363323 0.000074341 0.000199492 4 8 0.000224195 0.000352396 -0.000657296 5 7 0.000497439 -0.000072648 0.000004075 6 7 -0.000399236 -0.000125356 0.000313496 7 7 -0.000780670 -0.000286160 -0.000316998 8 7 0.000970467 -0.000606198 0.000889516 9 7 0.035450864 -0.021020174 0.031653948 10 6 -0.000256663 0.000170192 -0.000448639 11 6 0.000868890 0.000385731 0.000422439 12 6 0.000069124 0.000013704 -0.000057241 13 6 -0.000036029 -0.000046390 -0.000156837 14 6 0.000129894 0.000303951 -0.000257296 15 6 0.000008651 -0.000073214 0.000070082 16 6 -0.001063744 0.000522431 -0.000879432 17 6 0.000069700 -0.000060114 0.000034551 18 6 0.000123363 -0.000133948 0.000334740 19 6 -0.034579459 0.020530662 -0.030910487 20 6 0.000060434 -0.000068708 0.000206331 21 6 0.000133733 -0.000015147 -0.000071528 22 6 0.000478430 -0.000243404 -0.000428773 23 6 -0.001233181 0.000722232 -0.001080744 24 6 -0.000172019 0.000052918 0.000718268 25 6 -0.000071109 -0.000033699 0.000040885 26 6 -0.000236447 0.000238653 -0.000268285 27 6 -0.000031218 0.000191887 -0.000265026 28 6 -0.000067777 0.000097619 -0.000047490 29 6 0.000378275 -0.000313379 0.000141113 30 6 0.000091395 -0.000034504 0.000054511 31 6 0.000268027 -0.000244220 0.000202674 32 1 -0.000025829 -0.000037465 -0.000006178 33 1 0.000063818 0.000004673 0.000076046 34 1 -0.000078808 -0.000341608 0.000646788 35 1 -0.000150858 -0.000061645 -0.000039486 36 1 0.000045048 0.000006038 -0.000033222 37 1 0.000002004 0.000006292 -0.000017091 38 1 -0.000015035 -0.000000985 -0.000007848 39 1 0.000014028 0.000009387 -0.000010751 40 1 0.000006746 0.000026448 -0.000008860 41 1 -0.000034823 0.000007129 -0.000029622 42 1 0.000012457 -0.000005997 0.000002343 43 1 -0.000012555 -0.000006462 0.000019510 44 1 -0.000068306 -0.000000103 0.000001369 45 1 0.000003113 0.000002391 0.000004215 46 1 0.000006268 0.000003873 -0.000011578 47 1 -0.000024512 0.000022969 -0.000023732 48 1 -0.000030055 0.000008031 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.035450864 RMS 0.006059441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051967257 RMS 0.003228605 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 24 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00337559 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28614 0.00009 0.00000 0.00009 0.00009 3.28622 R2 3.24325 0.00037 0.00000 0.00035 0.00035 3.24360 R3 2.56608 0.00000 0.00000 0.00000 0.00000 2.56608 R4 2.53562 -0.00042 0.00000 -0.00040 -0.00040 2.53522 R5 2.64667 0.00011 0.00000 0.00011 0.00011 2.64678 R6 1.84074 0.00073 0.00000 0.00071 0.00071 1.84144 R7 2.54917 -0.00037 0.00000 -0.00036 -0.00036 2.54882 R8 2.54745 0.00003 0.00000 0.00002 0.00002 2.54748 R9 2.71778 -0.00000 0.00000 -0.00000 -0.00000 2.71777 R10 2.49598 0.00010 0.00000 0.00010 0.00010 2.49608 R11 2.56629 -0.00013 0.00000 -0.00013 -0.00013 2.56616 R12 2.49211 -0.00107 0.00000 -0.00103 -0.00103 2.49108 R13 2.45857 0.00160 0.00000 0.00154 0.00154 2.46011 R14 2.59929 0.00017 0.00000 0.00017 0.00017 2.59945 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04307 -0.00003 0.00000 -0.00002 -0.00002 2.04304 R17 2.04290 -0.00009 0.00000 -0.00009 -0.00009 2.04282 R18 2.93812 0.00003 0.00000 0.00003 0.00003 2.93815 R19 2.06255 0.00005 0.00000 0.00005 0.00005 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95515 0.00011 0.00000 0.00010 0.00010 2.95525 R22 2.87291 -0.00012 0.00000 -0.00012 -0.00012 2.87280 R23 2.89636 0.00001 0.00000 0.00001 0.00001 2.89636 R24 2.83658 0.00036 0.00000 0.00035 0.00035 2.83693 R25 2.06686 0.00009 0.00000 0.00009 0.00009 2.06695 R26 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R27 2.06615 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R29 2.59134 0.00011 0.00000 0.00011 0.00011 2.59145 R30 2.04252 -0.00005 0.00000 -0.00005 -0.00005 2.04247 R31 2.77187 0.00012 0.00000 0.00011 0.00011 2.77199 R32 2.70185 0.00125 0.00000 0.00120 0.00120 2.70304 R33 2.64961 -0.00024 0.00000 -0.00024 -0.00024 2.64937 R34 2.64894 -0.00013 0.00000 -0.00013 -0.00013 2.64882 R35 2.61909 -0.00011 0.00000 -0.00011 -0.00011 2.61899 R36 2.05216 -0.00001 0.00000 -0.00001 -0.00001 2.05215 R37 2.65038 -0.00062 0.00000 -0.00060 -0.00060 2.64978 R38 2.05098 -0.00001 0.00000 -0.00001 -0.00001 2.05097 R39 2.64878 -0.00064 0.00000 -0.00062 -0.00062 2.64816 R40 2.62041 0.00001 0.00000 0.00001 0.00001 2.62042 R41 2.05097 0.00001 0.00000 0.00001 0.00001 2.05099 R42 2.04995 0.00001 0.00000 0.00001 0.00001 2.04996 R43 2.63536 -0.00013 0.00000 -0.00012 -0.00012 2.63524 R44 2.63988 -0.00063 0.00000 -0.00061 -0.00061 2.63927 R45 2.62359 -0.00036 0.00000 -0.00034 -0.00034 2.62325 R46 2.04665 -0.00004 0.00000 -0.00004 -0.00004 2.04661 R47 2.62468 -0.00052 0.00000 -0.00050 -0.00050 2.62419 R48 2.62998 0.00002 0.00000 0.00002 0.00002 2.63001 R49 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R50 2.61959 -0.00005 0.00000 -0.00005 -0.00005 2.61954 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56248 0.00010 0.00000 0.00009 0.00009 1.56258 A2 1.86091 0.00008 0.00000 0.00008 0.00008 1.86099 A3 1.91529 0.00016 0.00000 0.00016 0.00016 1.91544 A4 2.10071 -0.00013 0.00000 -0.00012 -0.00012 2.10059 A5 2.26134 -0.00003 0.00000 -0.00003 -0.00003 2.26130 A6 1.78336 -0.00047 0.00000 -0.00045 -0.00045 1.78291 A7 1.78341 -0.00010 0.00000 -0.00010 -0.00010 1.78331 A8 1.96340 0.00004 0.00000 0.00004 0.00004 1.96344 A9 2.01475 0.00025 0.00000 0.00024 0.00024 2.01499 A10 2.12030 -0.00015 0.00000 -0.00015 -0.00015 2.12015 A11 2.14811 -0.00009 0.00000 -0.00009 -0.00009 2.14802 A12 1.92782 0.00016 0.00000 0.00016 0.00016 1.92797 A13 2.14388 -0.00005 0.00000 -0.00005 -0.00005 2.14383 A14 2.21148 -0.00011 0.00000 -0.00011 -0.00011 2.21138 A15 1.94132 0.00001 0.00000 0.00001 0.00001 1.94133 A16 1.91236 0.00003 0.00000 0.00003 0.00003 1.91239 A17 1.85835 -0.00002 0.00000 -0.00001 -0.00001 1.85833 A18 1.93032 -0.00001 0.00000 -0.00001 -0.00001 1.93031 A19 1.91968 -0.00001 0.00000 -0.00001 -0.00001 1.91967 A20 1.90009 -0.00001 0.00000 -0.00001 -0.00001 1.90009 A21 1.92183 -0.00002 0.00000 -0.00002 -0.00002 1.92181 A22 1.92880 0.00008 0.00000 0.00008 0.00008 1.92888 A23 1.86834 -0.00000 0.00000 -0.00000 -0.00000 1.86834 A24 1.91456 -0.00001 0.00000 -0.00001 -0.00001 1.91455 A25 1.89864 0.00001 0.00000 0.00001 0.00001 1.89865 A26 1.93103 -0.00006 0.00000 -0.00006 -0.00006 1.93097 A27 1.93591 -0.00005 0.00000 -0.00005 -0.00005 1.93586 A28 1.91401 0.00018 0.00000 0.00017 0.00017 1.91418 A29 1.88896 0.00003 0.00000 0.00003 0.00003 1.88899 A30 1.91641 -0.00007 0.00000 -0.00007 -0.00007 1.91634 A31 1.91265 -0.00001 0.00000 -0.00001 -0.00001 1.91264 A32 1.89525 -0.00007 0.00000 -0.00007 -0.00007 1.89518 A33 1.91604 0.00002 0.00000 0.00002 0.00002 1.91606 A34 1.93381 -0.00001 0.00000 -0.00001 -0.00001 1.93380 A35 1.92733 -0.00002 0.00000 -0.00002 -0.00002 1.92731 A36 1.89959 0.00002 0.00000 0.00002 0.00002 1.89961 A37 1.89168 0.00001 0.00000 0.00001 0.00001 1.89169 A38 1.89458 -0.00001 0.00000 -0.00001 -0.00001 1.89457 A39 1.98165 -0.00030 0.00000 -0.00029 -0.00029 1.98135 A40 2.14732 -0.00010 0.00000 -0.00009 -0.00009 2.14723 A41 2.15421 0.00040 0.00000 0.00039 0.00039 2.15459 A42 1.92627 0.00032 0.00000 0.00030 0.00030 1.92658 A43 2.11247 -0.00013 0.00000 -0.00013 -0.00013 2.11234 A44 2.24398 -0.00018 0.00000 -0.00017 -0.00017 2.24381 A45 1.99088 -0.00015 0.00000 -0.00014 -0.00014 1.99074 A46 2.08304 0.00009 0.00000 0.00009 0.00009 2.08312 A47 2.20917 0.00006 0.00000 0.00006 0.00006 2.20923 A48 2.11736 0.00005 0.00000 0.00005 0.00005 2.11741 A49 2.08890 0.00010 0.00000 0.00009 0.00009 2.08899 A50 2.07692 -0.00014 0.00000 -0.00014 -0.00014 2.07678 A51 2.10775 -0.00002 0.00000 -0.00002 -0.00002 2.10773 A52 2.09491 -0.00001 0.00000 -0.00001 -0.00001 2.09490 A53 2.08027 0.00003 0.00000 0.00003 0.00003 2.08030 A54 2.09083 0.00013 0.00000 0.00012 0.00012 2.09096 A55 2.10496 -0.00008 0.00000 -0.00007 -0.00007 2.10489 A56 2.08734 -0.00005 0.00000 -0.00005 -0.00005 2.08729 A57 2.09389 -0.00001 0.00000 -0.00001 -0.00001 2.09387 A58 2.09703 0.00001 0.00000 0.00001 0.00001 2.09703 A59 2.09227 0.00001 0.00000 0.00001 0.00001 2.09228 A60 2.09204 0.00008 0.00000 0.00008 0.00008 2.09212 A61 2.08759 -0.00003 0.00000 -0.00003 -0.00003 2.08756 A62 2.10355 -0.00005 0.00000 -0.00005 -0.00005 2.10351 A63 2.10647 -0.00005 0.00000 -0.00005 -0.00005 2.10642 A64 2.07883 0.00002 0.00000 0.00002 0.00002 2.07884 A65 2.09786 0.00003 0.00000 0.00003 0.00003 2.09789 A66 2.09743 0.00018 0.00000 0.00017 0.00017 2.09760 A67 2.13760 -0.00024 0.00000 -0.00023 -0.00023 2.13737 A68 2.04720 0.00006 0.00000 0.00006 0.00006 2.04726 A69 2.09470 0.00002 0.00000 0.00002 0.00002 2.09472 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10391 -0.00002 0.00000 -0.00002 -0.00002 2.10390 A72 2.07440 -0.00001 0.00000 -0.00001 -0.00001 2.07439 A73 2.07684 -0.00003 0.00000 -0.00003 -0.00003 2.07681 A74 2.13194 0.00004 0.00000 0.00004 0.00004 2.13198 A75 2.06626 -0.00005 0.00000 -0.00005 -0.00005 2.06621 A76 2.09495 0.00001 0.00000 0.00001 0.00001 2.09496 A77 2.12197 0.00004 0.00000 0.00004 0.00004 2.12201 A78 2.08178 -0.00002 0.00000 -0.00002 -0.00002 2.08176 A79 2.12188 0.00003 0.00000 0.00003 0.00003 2.12191 A80 2.07953 -0.00002 0.00000 -0.00002 -0.00002 2.07951 A81 2.08557 -0.00014 0.00000 -0.00013 -0.00013 2.08544 A82 2.05308 0.00019 0.00000 0.00019 0.00019 2.05326 A83 2.14449 -0.00006 0.00000 -0.00006 -0.00006 2.14443 A84 3.14077 -0.00007 0.00000 -0.00007 -0.00007 3.14070 A85 3.14473 -0.00000 0.00000 -0.00000 -0.00000 3.14473 D1 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D2 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D3 0.00814 0.00002 0.00000 0.00002 0.00002 0.00816 D4 -3.10353 -0.00002 0.00000 -0.00002 -0.00002 -3.10354 D5 1.19110 0.00003 0.00000 0.00003 0.00003 1.19113 D6 -0.92681 0.00000 0.00000 0.00000 0.00000 -0.92681 D7 -3.03090 0.00003 0.00000 0.00003 0.00003 -3.03087 D8 0.01409 -0.00011 0.00000 -0.00011 -0.00011 0.01398 D9 3.05039 -0.00009 0.00000 -0.00008 -0.00008 3.05031 D10 -0.01718 0.00012 0.00000 0.00012 0.00012 -0.01706 D11 3.12826 0.00004 0.00000 0.00004 0.00004 3.12830 D12 -3.04087 0.00010 0.00000 0.00010 0.00010 -3.04077 D13 0.10457 0.00001 0.00000 0.00001 0.00001 0.10458 D14 -1.58948 -0.00000 0.00000 -0.00000 -0.00000 -1.58948 D15 2.55404 -0.00002 0.00000 -0.00002 -0.00002 2.55403 D16 0.50183 -0.00002 0.00000 -0.00002 -0.00002 0.50181 D17 1.42344 0.00004 0.00000 0.00004 0.00004 1.42348 D18 -0.71622 0.00003 0.00000 0.00002 0.00002 -0.71620 D19 -2.76843 0.00002 0.00000 0.00002 0.00002 -2.76841 D20 -0.00705 0.00006 0.00000 0.00006 0.00006 -0.00699 D21 3.12686 0.00006 0.00000 0.00006 0.00006 3.12692 D22 -0.00276 0.00001 0.00000 0.00001 0.00001 -0.00275 D23 -3.13654 0.00001 0.00000 0.00001 0.00001 -3.13652 D24 0.01176 -0.00008 0.00000 -0.00008 -0.00008 0.01168 D25 -3.13386 0.00001 0.00000 0.00001 0.00001 -3.13385 D26 -0.00662 -0.00002 0.00000 -0.00002 -0.00002 -0.00664 D27 3.13192 -0.00001 0.00000 -0.00001 -0.00001 3.13191 D28 0.01328 0.00003 0.00000 0.00003 0.00003 0.01330 D29 3.14057 0.00005 0.00000 0.00004 0.00004 3.14061 D30 0.88128 -0.00005 0.00000 -0.00005 -0.00005 0.88123 D31 3.00767 0.00003 0.00000 0.00003 0.00003 3.00770 D32 -1.16113 -0.00004 0.00000 -0.00004 -0.00004 -1.16117 D33 3.01055 -0.00001 0.00000 -0.00001 -0.00001 3.01054 D34 -1.14625 0.00007 0.00000 0.00007 0.00007 -1.14618 D35 0.96814 -0.00000 0.00000 -0.00000 -0.00000 0.96814 D36 -1.17322 -0.00003 0.00000 -0.00003 -0.00003 -1.17325 D37 0.95316 0.00005 0.00000 0.00005 0.00005 0.95321 D38 3.06755 -0.00002 0.00000 -0.00002 -0.00002 3.06753 D39 -1.02169 0.00003 0.00000 0.00003 0.00003 -1.02166 D40 1.09799 0.00003 0.00000 0.00003 0.00003 1.09803 D41 -3.12043 0.00006 0.00000 0.00006 0.00006 -3.12037 D42 3.13928 0.00001 0.00000 0.00001 0.00001 3.13929 D43 -1.02421 0.00001 0.00000 0.00001 0.00001 -1.02420 D44 1.04055 0.00004 0.00000 0.00004 0.00004 1.04059 D45 1.04453 0.00005 0.00000 0.00005 0.00005 1.04457 D46 -3.11897 0.00005 0.00000 0.00004 0.00004 -3.11892 D47 -1.05420 0.00007 0.00000 0.00007 0.00007 -1.05414 D48 -0.05212 0.00006 0.00000 0.00006 0.00006 -0.05206 D49 3.13771 0.00006 0.00000 0.00005 0.00005 3.13777 D50 2.02413 0.00004 0.00000 0.00004 0.00004 2.02417 D51 -1.06922 0.00004 0.00000 0.00003 0.00003 -1.06919 D52 -2.15479 -0.00000 0.00000 -0.00000 -0.00000 -2.15480 D53 1.03504 -0.00001 0.00000 -0.00001 -0.00001 1.03503 D54 0.99820 0.00004 0.00000 0.00004 0.00004 0.99824 D55 3.09686 0.00007 0.00000 0.00007 0.00007 3.09693 D56 -1.08655 0.00003 0.00000 0.00003 0.00003 -1.08652 D57 -1.12008 -0.00010 0.00000 -0.00010 -0.00010 -1.12017 D58 0.97858 -0.00007 0.00000 -0.00007 -0.00007 0.97851 D59 3.07835 -0.00011 0.00000 -0.00010 -0.00010 3.07825 D60 3.08279 0.00004 0.00000 0.00004 0.00004 3.08283 D61 -1.10174 0.00006 0.00000 0.00006 0.00006 -1.10168 D62 0.99803 0.00003 0.00000 0.00003 0.00003 0.99806 D63 2.33180 0.00005 0.00000 0.00004 0.00004 2.33185 D64 -0.80646 0.00004 0.00000 0.00004 0.00004 -0.80641 D65 -1.82001 0.00005 0.00000 0.00005 0.00005 -1.81996 D66 1.32491 0.00005 0.00000 0.00005 0.00005 1.32496 D67 0.27095 -0.00004 0.00000 -0.00004 -0.00004 0.27091 D68 -2.86731 -0.00005 0.00000 -0.00004 -0.00004 -2.86736 D69 -0.01369 -0.00003 0.00000 -0.00003 -0.00003 -0.01371 D70 -3.13975 -0.00005 0.00000 -0.00005 -0.00005 -3.13980 D71 3.09511 0.00001 0.00000 0.00001 0.00001 3.09512 D72 -0.03096 -0.00001 0.00000 -0.00001 -0.00001 -0.03097 D73 2.84417 -0.00001 0.00000 -0.00001 -0.00001 2.84417 D74 -0.29813 0.00002 0.00000 0.00002 0.00002 -0.29811 D75 -0.31368 0.00001 0.00000 0.00001 0.00001 -0.31367 D76 2.82720 0.00004 0.00000 0.00004 0.00004 2.82724 D77 3.12739 0.00002 0.00000 0.00002 0.00002 3.12740 D78 -0.03838 0.00002 0.00000 0.00002 0.00002 -0.03836 D79 -0.01350 -0.00001 0.00000 -0.00001 -0.00001 -0.01351 D80 3.10392 -0.00001 0.00000 -0.00001 -0.00001 3.10391 D81 -3.12998 -0.00004 0.00000 -0.00004 -0.00004 -3.13002 D82 0.00390 -0.00000 0.00000 -0.00000 -0.00000 0.00390 D83 0.01092 -0.00001 0.00000 -0.00001 -0.00001 0.01090 D84 -3.13838 0.00002 0.00000 0.00002 0.00002 -3.13836 D85 0.00625 0.00002 0.00000 0.00002 0.00002 0.00627 D86 3.13699 0.00000 0.00000 0.00000 0.00000 3.13700 D87 -3.11137 0.00002 0.00000 0.00002 0.00002 -3.11135 D88 0.01937 0.00000 0.00000 0.00000 0.00000 0.01937 D89 -3.14094 -0.00003 0.00000 -0.00003 -0.00003 -3.14096 D90 0.00373 -0.00001 0.00000 -0.00001 -0.00001 0.00372 D91 0.01139 -0.00001 0.00000 -0.00001 -0.00001 0.01138 D92 -3.12712 0.00000 0.00000 0.00000 0.00000 -3.12712 D93 3.13840 0.00001 0.00000 0.00001 0.00001 3.13841 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00628 -0.00001 0.00000 -0.00001 -0.00001 -0.00628 D96 3.13762 -0.00001 0.00000 -0.00001 -0.00001 3.13761 D97 -0.00113 0.00002 0.00000 0.00002 0.00002 -0.00111 D98 -3.13493 -0.00002 0.00000 -0.00001 -0.00001 -3.13495 D99 3.13813 0.00002 0.00000 0.00002 0.00002 3.13816 D100 0.00433 -0.00001 0.00000 -0.00001 -0.00001 0.00432 D101 -3.09600 -0.00002 0.00000 -0.00002 -0.00002 -3.09602 D102 0.02964 0.00001 0.00000 0.00001 0.00001 0.02965 D103 -0.00021 -0.00002 0.00000 -0.00002 -0.00002 -0.00023 D104 3.12544 0.00001 0.00000 0.00001 0.00001 3.12545 D105 -0.03638 0.00003 0.00000 0.00003 0.00003 -0.03635 D106 3.09346 0.00002 0.00000 0.00002 0.00002 3.09348 D107 -3.13104 0.00002 0.00000 0.00002 0.00002 -3.13102 D108 -0.00120 0.00001 0.00000 0.00001 0.00001 -0.00119 D109 3.14040 0.00003 0.00000 0.00003 0.00003 3.14044 D110 0.00187 0.00002 0.00000 0.00002 0.00002 0.00189 D111 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D112 -3.12359 -0.00002 0.00000 -0.00002 -0.00002 -3.12361 D113 -3.14063 -0.00001 0.00000 -0.00001 -0.00001 -3.14064 D114 -0.00088 -0.00002 0.00000 -0.00002 -0.00002 -0.00089 D115 -0.00211 0.00001 0.00000 0.00001 0.00001 -0.00210 D116 3.13765 0.00000 0.00000 0.00000 0.00000 3.13765 D117 0.00069 -0.00002 0.00000 -0.00002 -0.00002 0.00066 D118 -3.14156 -0.00001 0.00000 -0.00001 -0.00001 -3.14157 D119 -3.13904 -0.00001 0.00000 -0.00001 -0.00001 -3.13905 D120 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D122 0.00096 0.00001 0.00000 0.00001 0.00001 0.00098 D123 -0.00994 -0.00001 0.00000 -0.00001 -0.00001 -0.00995 D124 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 Item Value Threshold Converged? Maximum Force 0.051967 0.000002 NO RMS Force 0.003229 0.000001 NO Maximum Displacement 0.035368 0.000006 NO RMS Displacement 0.003376 0.000004 NO Predicted change in Energy=-7.932611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995278 7.970150 6.681321 2 9 0 -2.067474 10.756212 2.804248 3 9 0 2.437963 9.548101 0.026558 4 8 0 1.046827 8.402796 4.459732 5 7 0 1.083477 11.121602 5.115046 6 7 0 2.044643 10.825236 6.013669 7 7 0 2.788768 12.364616 4.528100 8 7 0 -0.522124 7.366157 6.469861 9 7 0 3.814260 4.312615 11.951114 10 6 0 3.040609 11.598849 5.620900 11 6 0 1.548638 12.028830 4.233091 12 6 0 -0.160424 10.399745 5.116582 13 6 0 -0.094869 9.163077 4.176495 14 6 0 -1.386322 8.298749 4.351748 15 6 0 -1.352334 7.071804 3.433823 16 6 0 -1.510850 7.860365 5.782142 17 6 0 -2.199688 7.304309 8.048750 18 6 0 -0.883269 7.051604 7.759369 19 6 0 3.016945 4.785599 11.239363 20 6 0 0.117651 6.481758 8.667747 21 6 0 -0.079840 6.471484 10.055718 22 6 0 0.865946 5.915030 10.902233 23 6 0 2.038770 5.361541 10.369030 24 6 0 2.251247 5.377499 8.983979 25 6 0 1.297357 5.933925 8.145330 26 6 0 0.036003 9.645847 2.740922 27 6 0 1.183927 9.353891 2.004925 28 6 0 1.323434 9.842179 0.712985 29 6 0 0.349242 10.627175 0.110401 30 6 0 -0.801340 10.925452 0.834370 31 6 0 -0.937391 10.434501 2.123560 32 1 0 3.984117 11.615838 6.148490 33 1 0 0.954606 12.406957 3.412887 34 1 0 0.910206 8.012722 5.342189 35 1 0 -2.250711 8.920346 4.101118 36 1 0 -2.736818 7.111263 8.966584 37 1 0 -0.971282 6.922727 10.481159 38 1 0 0.712317 5.912311 11.976630 39 1 0 3.162296 4.951195 8.576293 40 1 0 1.453509 5.943597 7.071879 41 1 0 1.967690 8.757610 2.455583 42 1 0 0.495608 10.993564 -0.899966 43 1 0 -1.595228 11.534114 0.414135 44 1 0 -0.970745 11.066993 4.817427 45 1 0 -0.330140 10.077588 6.145730 46 1 0 -0.458214 6.479997 3.640848 47 1 0 -2.234548 6.445215 3.590435 48 1 0 -1.326526 7.380278 2.385426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863605 0.000000 3 F 8.734753 5.429001 0.000000 4 O 4.632629 4.240056 4.785396 0.000000 5 N 5.387125 3.924512 5.495748 2.796907 0.000000 6 N 5.830787 5.216767 6.134434 3.046075 1.348776 7 N 7.576469 5.398307 5.321626 4.328401 2.190344 8 N 2.554607 5.226597 7.418838 2.752608 4.303121 9 N 9.355111 12.640408 13.095783 8.972684 10.027527 10 C 7.122070 5.893732 5.988774 3.941856 2.077021 11 C 6.566117 4.091139 4.963853 3.667603 1.348067 12 C 4.048177 3.018410 5.777997 2.424194 1.438183 13 C 4.013677 2.883108 4.877033 1.400615 2.470870 14 C 2.850197 2.982926 5.907056 2.437766 3.827667 15 C 3.748671 3.805609 5.666379 2.929164 5.016030 16 C 1.738995 4.190897 7.181108 2.929967 4.220333 17 C 1.716441 6.279962 9.534043 4.962619 5.827308 18 C 2.542932 6.299182 8.778351 4.054454 5.236928 19 C 8.189258 11.517409 12.196050 7.932772 9.021667 20 C 3.981398 7.578018 9.458142 4.718172 5.923061 21 C 4.704502 8.654098 10.788371 6.026143 6.883832 22 C 6.078542 9.880252 11.573710 6.908511 7.787634 23 C 6.763556 10.158231 11.164828 6.719597 7.854632 24 C 6.288887 9.261263 9.882518 5.574213 7.023321 25 C 4.971544 7.943783 8.959782 4.443165 6.011684 26 C 5.246272 2.379399 3.625843 2.349734 2.985217 27 C 6.422552 3.630019 2.350374 2.636182 3.578792 28 C 7.601105 4.087432 1.341580 4.023239 4.590495 29 C 7.837256 3.621322 2.352485 4.934690 5.082325 30 C 6.908980 2.347798 3.611474 4.787773 4.681367 31 C 5.575043 1.357911 4.071380 3.677316 3.674916 32 H 7.892206 6.967400 6.644109 4.669391 3.118651 33 H 6.780081 3.496909 4.673396 4.139770 2.136842 34 H 4.128910 4.778543 5.739979 0.974450 3.121979 35 H 2.848631 2.255184 6.243379 3.357115 4.121940 36 H 2.454979 7.190832 10.613228 6.024595 6.746245 37 H 4.430850 8.650562 11.305495 6.520809 7.116723 38 H 6.783897 10.738865 12.609561 7.925791 8.622981 39 H 7.114825 9.714177 9.734176 5.773633 7.373984 40 H 4.904199 7.332889 7.974844 3.610590 5.547779 41 H 6.565669 4.516473 2.597343 2.233942 3.666475 42 H 8.877118 4.510756 2.592403 5.978485 6.045027 43 H 7.344358 2.557496 4.512327 5.757818 5.426250 44 H 4.142857 2.313502 6.072787 3.361025 2.076389 45 H 3.439638 3.826796 6.736989 2.746554 2.037300 46 H 4.231043 4.644958 5.555555 2.575436 5.108284 47 H 3.529548 4.385283 6.645410 3.918574 5.933155 48 H 4.646224 3.481573 4.943186 3.313773 5.220771 6 7 8 9 10 6 N 0.000000 7 N 2.265023 0.000000 8 N 4.331470 6.302146 0.000000 9 N 8.988827 10.999431 7.627088 0.000000 10 C 1.320868 1.357953 5.597275 9.682941 0.000000 11 C 2.205702 1.318220 5.570613 11.146340 2.082517 12 C 2.418290 3.592320 3.341385 9.978080 3.455256 13 C 3.273453 4.323059 2.944657 9.962579 4.224986 14 C 4.573472 5.830416 2.470420 10.034226 5.665609 15 C 5.681841 6.808820 3.161238 10.336879 6.676480 16 C 4.635255 6.351977 1.301837 8.888168 5.892201 17 C 5.878165 7.930093 2.304547 7.768285 7.197099 18 C 5.085316 7.221707 1.375572 6.865825 6.375524 19 C 8.045524 10.125938 6.475525 1.168766 8.831085 20 C 5.442722 7.673302 2.454012 5.399129 6.634122 21 C 6.309258 8.573942 3.722153 4.839137 7.462887 22 C 7.028336 9.269520 4.866049 3.515741 8.057757 23 C 6.987215 9.149975 5.077419 2.599153 7.902686 24 C 6.208322 8.304432 4.238765 3.518647 7.116079 25 C 5.387702 7.527446 2.858144 4.842256 6.442285 26 C 4.017022 4.261857 4.406073 11.293636 4.597406 27 C 4.356113 4.243394 5.176616 11.456866 4.643531 28 C 5.439099 4.802603 6.532871 12.770115 5.488370 29 C 6.145095 5.337232 7.199740 13.859383 6.209122 30 C 5.910567 5.348243 6.671230 13.733731 6.174536 31 C 4.917129 4.836468 5.336434 12.515450 5.423244 32 H 2.098758 2.148300 6.202361 9.329328 1.081133 33 H 3.233279 2.147008 6.077458 12.107737 3.143209 34 H 3.106134 4.809441 1.934234 8.111856 4.180502 35 H 5.073118 6.118959 3.318805 10.937893 6.122269 36 H 6.736147 8.822129 3.347158 7.723760 8.044295 37 H 6.654611 8.898935 4.060650 5.645782 7.847515 38 H 7.840206 10.070973 5.827693 3.490233 8.840416 39 H 6.505424 8.454951 4.883037 3.496034 7.276019 40 H 5.029875 7.034431 2.507833 5.660405 6.050297 41 H 4.115942 4.240281 4.924404 10.645793 4.386687 42 H 7.087044 6.049980 8.276969 14.859300 7.026029 43 H 6.716096 6.069090 7.429350 14.646313 6.971769 44 H 3.253000 3.987665 4.077743 10.927368 4.125457 45 H 2.493194 4.192233 2.737477 9.171338 3.735188 46 H 5.547582 6.779295 2.965245 9.592294 6.508840 47 H 6.585448 7.819989 3.474425 10.537410 7.649184 48 H 6.032965 6.809576 4.162917 11.284530 6.880152 11 12 13 14 15 11 C 0.000000 12 C 2.520985 0.000000 13 C 3.304067 1.554802 0.000000 14 C 4.747797 2.549899 1.563851 0.000000 15 C 5.798843 3.915038 2.550727 1.532690 0.000000 16 C 5.397789 2.952130 2.506025 1.501237 2.482248 17 C 7.136547 4.726302 4.783267 3.913860 4.697831 18 C 6.566704 4.326301 4.232834 3.663375 4.350952 19 C 10.183721 8.893973 8.872982 8.897765 9.232756 20 C 7.244578 5.295160 5.235073 4.918459 5.468361 21 C 8.212127 6.311323 6.466078 6.130340 6.769721 22 C 9.073152 7.391879 7.530507 7.325551 7.876297 23 C 9.074290 7.603169 7.573084 7.521046 7.907066 24 C 8.203951 6.782026 6.553378 6.574434 6.830863 25 C 7.246835 5.589453 5.302581 5.213999 5.523941 26 C 3.192686 2.500141 1.520218 2.536226 3.005543 27 C 3.500434 3.547323 2.527340 3.636906 3.698958 28 C 4.150097 4.680212 3.803770 4.792239 4.715684 29 C 4.516609 5.037194 4.344414 5.140309 5.155692 30 C 4.276814 4.361706 3.843808 4.428738 4.680957 31 C 3.629373 3.092421 2.557519 3.118942 3.632726 32 H 3.125840 4.440826 5.151983 6.563001 7.516341 33 H 1.081012 2.859155 3.493887 4.820662 5.812596 34 H 4.215071 2.625839 1.921546 2.517306 3.105846 35 H 4.910717 2.754830 2.170773 1.093785 2.160896 36 H 8.059377 5.681060 5.842499 4.952845 5.703490 37 H 8.453440 6.444054 6.748041 6.295663 7.059204 38 H 9.903214 8.243725 8.488883 8.260641 8.864917 39 H 8.459328 7.259254 6.907048 7.052860 7.164068 40 H 6.715492 5.126912 4.598454 4.583721 4.730862 41 H 3.746468 3.782379 2.716632 3.880128 3.849865 42 H 5.341247 6.081270 5.428609 6.195497 6.129994 43 H 4.971223 5.045638 4.693425 5.100591 5.393489 44 H 2.759324 1.091482 2.191540 2.837734 4.245174 45 H 3.315923 1.091666 2.183935 2.738277 4.175412 46 H 5.930240 4.198916 2.760046 2.162088 1.092037 47 H 6.775121 4.719049 3.508343 2.175931 1.093363 48 H 5.769703 4.235114 2.811277 2.171080 1.093142 16 17 18 19 20 16 C 0.000000 17 C 2.433353 0.000000 18 C 2.226518 1.371336 0.000000 19 C 7.728931 6.613408 5.697087 0.000000 20 C 3.588773 2.535707 1.466872 4.230374 0.000000 21 C 4.715955 3.035668 2.501051 3.719314 1.401988 22 C 5.970664 4.412548 3.772154 2.452767 2.423645 23 C 6.315336 5.207934 4.266726 1.430389 2.799991 24 C 5.528992 4.939441 3.758654 2.454261 2.423143 25 C 4.145099 3.757207 2.480584 3.721381 1.401694 26 C 3.850937 6.217246 5.723633 10.233842 6.719031 27 C 4.874403 7.223397 6.533564 10.464420 7.333437 28 C 6.136538 8.524472 7.893566 11.800069 8.719208 29 C 6.579044 8.975292 8.532907 12.848908 9.511376 30 C 5.863327 8.192394 7.935303 12.670476 9.052776 31 C 4.510017 6.819045 6.573376 11.429993 7.717751 32 H 6.665767 7.774299 6.864300 8.573481 6.903260 33 H 5.688878 7.581412 7.137892 11.117197 7.963795 34 H 2.465417 4.183152 3.159598 7.044808 3.745841 35 H 2.120565 4.265909 4.329538 9.787690 5.692974 36 H 3.493541 1.080831 2.212820 6.609086 2.938294 37 H 4.821935 2.751582 2.726260 4.587825 2.160715 38 H 6.863604 5.083864 4.650717 2.669148 3.409780 39 H 6.173236 5.879313 4.630948 2.672169 3.408937 40 H 3.758303 4.018913 2.675977 4.599262 2.149635 41 H 4.896048 7.124791 6.258480 9.697041 6.869726 42 H 7.648096 10.047623 9.613763 13.865759 10.584913 43 H 6.505309 8.748941 8.634364 13.564665 9.827633 44 H 3.391880 5.109749 4.978556 9.828471 6.085552 45 H 2.538178 3.848086 3.473667 8.071754 4.414870 46 H 2.756555 4.810595 4.179668 8.525558 5.059777 47 H 2.707391 4.540466 4.424215 9.425423 5.595827 48 H 3.435424 5.730744 5.402201 10.197563 6.508498 21 22 23 24 25 21 C 0.000000 22 C 1.385908 0.000000 23 C 2.412187 1.402202 0.000000 24 C 2.789156 2.426458 1.401346 0.000000 25 C 2.415621 2.790518 2.412916 1.386669 0.000000 26 C 7.974725 9.011926 8.975210 7.880473 6.676600 27 C 8.644111 9.544055 9.307410 8.102966 7.029481 28 C 10.030824 10.929437 10.668976 9.444763 8.397314 29 C 10.787178 11.787067 11.654222 10.484136 9.353373 30 C 10.266044 11.368643 11.398819 10.320571 9.097802 31 C 8.908425 10.037069 10.128191 9.099782 7.842894 32 H 7.631943 8.051105 7.791892 7.068219 6.594709 33 H 8.968117 9.911775 9.959982 9.062650 8.025810 34 H 5.056971 5.942757 5.794096 4.690994 3.511250 35 H 6.794621 8.062298 8.387578 7.527398 6.153303 36 H 2.941949 4.261176 5.275853 5.280817 4.281956 37 H 1.085951 2.137326 3.392681 3.874786 3.403020 38 H 2.151764 1.085328 2.155737 3.407387 3.875771 39 H 3.874457 3.407668 2.155134 1.085335 2.151625 40 H 3.396045 3.875263 3.398901 2.147785 1.084792 41 H 8.196390 8.979979 8.611678 7.357004 6.387156 42 H 11.866228 12.853816 12.692175 11.502818 10.395197 43 H 10.994851 12.150378 12.264035 11.231273 9.974995 44 H 7.025105 8.181750 8.510562 7.753175 6.524385 45 H 5.324908 6.432872 6.759371 6.067129 4.880275 46 H 6.426025 7.402723 7.263216 6.091447 4.865242 47 H 6.814935 7.959683 8.086096 7.095963 5.786435 48 H 7.823907 8.915711 8.895980 7.768686 6.492548 26 27 28 29 30 26 C 0.000000 27 C 1.394510 0.000000 28 C 2.410094 1.388163 0.000000 29 C 2.825024 2.430467 1.388660 0.000000 30 C 2.444069 2.789497 2.388071 1.391740 0.000000 31 C 1.396642 2.383650 2.729817 2.396947 1.386201 32 H 5.574943 5.488770 6.306331 7.116761 7.184504 33 H 2.986486 3.369890 3.742137 3.800066 3.453542 34 H 3.193418 3.607075 4.994718 5.875513 5.633278 35 H 2.757816 4.047064 5.010363 5.059530 4.097898 36 H 7.271281 8.298574 9.595075 10.015856 9.188418 37 H 8.266878 9.077556 10.450175 11.091408 10.445632 38 H 9.984738 10.559441 11.945168 12.773768 12.311486 39 H 8.115727 8.153561 9.441121 10.573616 10.551755 40 H 5.871385 6.113657 7.459986 8.462711 8.295164 41 H 2.145180 1.083017 2.151279 3.408008 3.872389 42 H 3.909430 3.405981 2.147695 1.084669 2.166711 43 H 3.411804 3.873976 3.386819 2.166970 1.085046 44 H 2.710179 3.935416 4.858999 4.908350 3.989169 45 H 3.451548 4.467931 5.683701 6.098262 5.399208 46 H 3.328170 3.692172 4.801137 5.505917 5.268408 47 H 4.015112 4.760274 5.698976 6.022906 5.451835 48 H 2.667520 3.215945 3.985010 4.304216 3.905106 31 32 33 34 35 31 C 0.000000 32 H 6.466596 0.000000 33 H 3.022019 4.157803 0.000000 34 H 4.431502 4.804320 4.799321 0.000000 35 H 2.815708 7.094399 4.785831 3.515031 0.000000 36 H 7.817214 8.567603 8.515547 5.220120 5.213621 37 H 9.065493 8.084138 9.151300 5.580062 6.806787 38 H 10.966072 8.786473 10.750666 6.961802 8.935967 39 H 9.408074 7.140524 9.333973 4.990419 8.067342 40 H 7.097217 6.279406 7.443934 2.751051 5.604258 41 H 3.370712 5.086552 3.906469 3.163167 4.530914 42 H 3.392307 7.889084 4.561695 6.929777 6.070530 43 H 2.136359 8.001162 4.031875 6.554626 4.566759 44 H 2.767323 5.159808 2.734084 3.625179 2.599905 45 H 4.083381 4.580288 3.813786 2.539254 3.034508 46 H 4.262613 7.238745 6.097284 2.667654 3.062711 47 H 4.443956 8.482381 6.763475 3.926220 2.527317 48 H 3.090029 7.765536 5.614868 3.761038 2.483854 36 37 38 39 40 36 H 0.000000 37 H 2.333795 0.000000 38 H 4.732271 2.468173 0.000000 39 H 6.294265 4.960032 4.299817 0.000000 40 H 4.744702 4.296684 4.960537 2.483562 0.000000 41 H 8.199756 8.741523 10.016089 7.306092 5.430768 42 H 11.084658 12.175939 13.844595 11.550798 9.485254 43 H 9.695836 11.090499 13.062187 11.514760 9.212721 44 H 5.998526 7.018034 8.980959 8.283362 6.099897 45 H 4.748515 5.400014 7.241246 6.662181 4.596633 46 H 5.827006 6.873798 8.436686 6.309037 3.964137 47 H 5.440485 7.021818 8.904845 7.497787 5.096453 48 H 6.735944 8.116431 9.914787 8.023516 5.635201 41 42 43 44 45 41 H 0.000000 42 H 4.292578 0.000000 43 H 4.956901 2.527974 0.000000 44 H 4.421081 5.902894 4.471818 0.000000 45 H 4.543078 7.152811 6.047570 1.775862 0.000000 46 H 3.532334 6.473102 6.103161 4.763145 4.385601 47 H 4.928881 6.950175 6.032786 4.946063 4.832229 48 H 3.571249 5.212466 4.605708 4.430923 4.733725 46 47 48 46 H 0.000000 47 H 1.777390 0.000000 48 H 1.772161 1.775076 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342554 0.0739636 0.0660957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9308023664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8764280300 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000328 -0.000324 0.000477 Rot= 1.000000 0.000004 -0.000017 -0.000011 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245222 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000133547 0.000043921 -0.000030273 2 9 0.000018652 -0.000009301 0.000074318 3 9 -0.000196367 0.000029015 0.000102506 4 8 0.000124695 0.000198822 -0.000326648 5 7 0.000220286 -0.000134924 -0.000055555 6 7 -0.000229267 -0.000007743 0.000239203 7 7 -0.000336485 -0.000182382 -0.000179867 8 7 0.000410806 -0.000286312 0.000394273 9 7 -0.009871068 0.005848132 -0.008766920 10 6 -0.000040469 0.000101212 -0.000234609 11 6 0.000362895 0.000279437 0.000238113 12 6 0.000046106 0.000023984 -0.000072173 13 6 -0.000013224 -0.000073764 -0.000085571 14 6 0.000170502 0.000253877 -0.000150167 15 6 0.000002738 -0.000081519 0.000074913 16 6 -0.000478624 0.000219260 -0.000377078 17 6 0.000025431 -0.000030872 0.000005573 18 6 0.000076684 -0.000057070 0.000144553 19 6 0.009568148 -0.005646445 0.008470410 20 6 -0.000059361 0.000001896 0.000037952 21 6 0.000135831 -0.000036397 0.000089773 22 6 -0.000115499 0.000031976 -0.000054811 23 6 0.000254534 -0.000158519 0.000251241 24 6 -0.000010718 0.000040104 -0.000050049 25 6 0.000069430 -0.000099109 0.000051673 26 6 -0.000125757 0.000120975 -0.000134084 27 6 -0.000001642 0.000111662 -0.000123962 28 6 -0.000015658 0.000054900 -0.000016541 29 6 0.000183367 -0.000172682 0.000060584 30 6 0.000058034 0.000000299 0.000012549 31 6 0.000133126 -0.000127508 0.000101804 32 1 -0.000011908 -0.000033906 0.000000474 33 1 0.000020021 0.000006930 0.000049101 34 1 -0.000041407 -0.000188145 0.000329153 35 1 -0.000121112 -0.000086126 -0.000014283 36 1 0.000019799 0.000005797 -0.000013934 37 1 0.000011229 -0.000001407 0.000000653 38 1 -0.000002936 -0.000005341 -0.000020648 39 1 -0.000002008 0.000014622 0.000004258 40 1 0.000019893 0.000020724 0.000000096 41 1 -0.000022367 -0.000002883 -0.000020969 42 1 0.000005037 -0.000001567 0.000001415 43 1 -0.000010844 -0.000004796 0.000014236 44 1 -0.000052405 -0.000013064 0.000010997 45 1 0.000001079 -0.000001476 0.000004072 46 1 0.000005701 0.000005017 -0.000011887 47 1 -0.000021632 0.000021135 -0.000026115 48 1 -0.000029717 0.000009560 0.000002252 ------------------------------------------------------------------- Cartesian Forces: Max 0.009871068 RMS 0.001679564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439275 RMS 0.000899414 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 24 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00350323 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28622 0.00005 0.00000 0.00019 0.00019 3.28641 R2 3.24360 0.00014 0.00000 0.00048 0.00048 3.24409 R3 2.56608 0.00002 0.00000 0.00007 0.00007 2.56615 R4 2.53522 -0.00022 0.00000 -0.00077 -0.00077 2.53445 R5 2.64678 0.00006 0.00000 0.00022 0.00022 2.64699 R6 1.84144 0.00038 0.00000 0.00131 0.00131 1.84276 R7 2.54882 -0.00013 0.00000 -0.00045 -0.00045 2.54837 R8 2.54748 0.00003 0.00000 0.00011 0.00011 2.54759 R9 2.71777 0.00000 0.00000 0.00002 0.00002 2.71779 R10 2.49608 0.00010 0.00000 0.00034 0.00034 2.49642 R11 2.56616 -0.00006 0.00000 -0.00019 -0.00019 2.56597 R12 2.49108 -0.00047 0.00000 -0.00163 -0.00163 2.48945 R13 2.46011 0.00068 0.00000 0.00236 0.00236 2.46248 R14 2.59945 0.00006 0.00000 0.00020 0.00020 2.59966 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04304 -0.00001 0.00000 -0.00004 -0.00004 2.04301 R17 2.04282 -0.00005 0.00000 -0.00016 -0.00016 2.04266 R18 2.93815 0.00002 0.00000 0.00008 0.00008 2.93823 R19 2.06260 0.00003 0.00000 0.00010 0.00010 2.06270 R20 2.06295 0.00000 0.00000 0.00001 0.00001 2.06296 R21 2.95525 0.00005 0.00000 0.00016 0.00016 2.95541 R22 2.87280 -0.00007 0.00000 -0.00023 -0.00023 2.87256 R23 2.89636 0.00001 0.00000 0.00003 0.00003 2.89640 R24 2.83693 0.00017 0.00000 0.00057 0.00057 2.83750 R25 2.06695 0.00005 0.00000 0.00017 0.00017 2.06713 R26 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06365 R27 2.06616 0.00000 0.00000 0.00001 0.00001 2.06616 R28 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R29 2.59145 0.00004 0.00000 0.00014 0.00014 2.59159 R30 2.04247 -0.00002 0.00000 -0.00008 -0.00008 2.04240 R31 2.77199 0.00000 0.00000 0.00001 0.00001 2.77200 R32 2.70304 -0.00047 0.00000 -0.00162 -0.00162 2.70142 R33 2.64937 -0.00001 0.00000 -0.00003 -0.00003 2.64934 R34 2.64882 0.00005 0.00000 0.00017 0.00017 2.64899 R35 2.61899 -0.00017 0.00000 -0.00060 -0.00060 2.61839 R36 2.05215 -0.00001 0.00000 -0.00003 -0.00003 2.05212 R37 2.64978 -0.00002 0.00000 -0.00006 -0.00006 2.64972 R38 2.05097 -0.00002 0.00000 -0.00007 -0.00007 2.05090 R39 2.64816 -0.00002 0.00000 -0.00007 -0.00007 2.64809 R40 2.62042 -0.00010 0.00000 -0.00035 -0.00035 2.62008 R41 2.05099 -0.00001 0.00000 -0.00003 -0.00003 2.05096 R42 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R43 2.63524 -0.00006 0.00000 -0.00022 -0.00022 2.63503 R44 2.63927 -0.00031 0.00000 -0.00108 -0.00108 2.63819 R45 2.62325 -0.00018 0.00000 -0.00063 -0.00063 2.62262 R46 2.04661 -0.00002 0.00000 -0.00008 -0.00008 2.04652 R47 2.62419 -0.00025 0.00000 -0.00087 -0.00087 2.62332 R48 2.63001 0.00002 0.00000 0.00005 0.00005 2.63006 R49 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61954 -0.00001 0.00000 -0.00004 -0.00004 2.61950 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56258 0.00004 0.00000 0.00014 0.00014 1.56272 A2 1.86099 0.00005 0.00000 0.00018 0.00018 1.86117 A3 1.91544 0.00006 0.00000 0.00022 0.00022 1.91566 A4 2.10059 -0.00005 0.00000 -0.00018 -0.00018 2.10041 A5 2.26130 -0.00001 0.00000 -0.00003 -0.00003 2.26127 A6 1.78291 -0.00021 0.00000 -0.00072 -0.00072 1.78219 A7 1.78331 -0.00003 0.00000 -0.00011 -0.00011 1.78321 A8 1.96344 0.00001 0.00000 0.00003 0.00003 1.96347 A9 2.01499 0.00010 0.00000 0.00033 0.00033 2.01533 A10 2.12015 -0.00008 0.00000 -0.00026 -0.00026 2.11988 A11 2.14802 -0.00002 0.00000 -0.00007 -0.00007 2.14795 A12 1.92797 0.00008 0.00000 0.00028 0.00028 1.92825 A13 2.14383 -0.00003 0.00000 -0.00012 -0.00012 2.14371 A14 2.21138 -0.00005 0.00000 -0.00016 -0.00016 2.21122 A15 1.94133 0.00000 0.00000 0.00000 0.00000 1.94133 A16 1.91239 0.00003 0.00000 0.00011 0.00011 1.91250 A17 1.85833 -0.00001 0.00000 -0.00004 -0.00004 1.85829 A18 1.93031 -0.00000 0.00000 -0.00001 -0.00001 1.93030 A19 1.91967 -0.00001 0.00000 -0.00004 -0.00004 1.91963 A20 1.90009 -0.00001 0.00000 -0.00003 -0.00003 1.90006 A21 1.92181 -0.00002 0.00000 -0.00006 -0.00006 1.92174 A22 1.92888 0.00004 0.00000 0.00015 0.00015 1.92903 A23 1.86834 0.00001 0.00000 0.00003 0.00003 1.86836 A24 1.91455 -0.00000 0.00000 -0.00000 -0.00000 1.91455 A25 1.89865 0.00001 0.00000 0.00003 0.00003 1.89867 A26 1.93097 -0.00004 0.00000 -0.00013 -0.00013 1.93084 A27 1.93586 -0.00002 0.00000 -0.00006 -0.00006 1.93580 A28 1.91418 0.00009 0.00000 0.00033 0.00033 1.91450 A29 1.88899 0.00005 0.00000 0.00017 0.00017 1.88915 A30 1.91634 -0.00004 0.00000 -0.00015 -0.00015 1.91619 A31 1.91264 -0.00003 0.00000 -0.00009 -0.00009 1.91255 A32 1.89518 -0.00006 0.00000 -0.00019 -0.00019 1.89499 A33 1.91606 0.00002 0.00000 0.00007 0.00007 1.91612 A34 1.93380 -0.00001 0.00000 -0.00002 -0.00002 1.93378 A35 1.92731 -0.00002 0.00000 -0.00008 -0.00008 1.92723 A36 1.89961 0.00001 0.00000 0.00005 0.00005 1.89966 A37 1.89169 0.00001 0.00000 0.00003 0.00003 1.89172 A38 1.89457 -0.00001 0.00000 -0.00004 -0.00004 1.89453 A39 1.98135 -0.00013 0.00000 -0.00046 -0.00046 1.98089 A40 2.14723 -0.00005 0.00000 -0.00018 -0.00018 2.14705 A41 2.15459 0.00019 0.00000 0.00065 0.00065 2.15524 A42 1.92658 0.00013 0.00000 0.00046 0.00046 1.92703 A43 2.11234 -0.00006 0.00000 -0.00019 -0.00019 2.11215 A44 2.24381 -0.00007 0.00000 -0.00026 -0.00026 2.24355 A45 1.99074 -0.00005 0.00000 -0.00017 -0.00017 1.99057 A46 2.08312 0.00003 0.00000 0.00010 0.00010 2.08322 A47 2.20923 0.00002 0.00000 0.00007 0.00007 2.20929 A48 2.11741 -0.00001 0.00000 -0.00003 -0.00003 2.11738 A49 2.08899 0.00001 0.00000 0.00005 0.00005 2.08904 A50 2.07678 -0.00001 0.00000 -0.00002 -0.00002 2.07676 A51 2.10773 0.00001 0.00000 0.00004 0.00004 2.10778 A52 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A53 2.08030 -0.00001 0.00000 -0.00004 -0.00004 2.08026 A54 2.09096 -0.00001 0.00000 -0.00003 -0.00003 2.09093 A55 2.10489 0.00000 0.00000 0.00001 0.00001 2.10489 A56 2.08729 0.00001 0.00000 0.00002 0.00002 2.08731 A57 2.09387 -0.00003 0.00000 -0.00011 -0.00011 2.09376 A58 2.09703 -0.00001 0.00000 -0.00003 -0.00003 2.09700 A59 2.09228 0.00004 0.00000 0.00014 0.00014 2.09242 A60 2.09212 -0.00003 0.00000 -0.00011 -0.00011 2.09201 A61 2.08756 0.00002 0.00000 0.00006 0.00006 2.08761 A62 2.10351 0.00002 0.00000 0.00005 0.00005 2.10356 A63 2.10642 -0.00001 0.00000 -0.00003 -0.00003 2.10639 A64 2.07884 0.00001 0.00000 0.00004 0.00004 2.07889 A65 2.09789 -0.00000 0.00000 -0.00001 -0.00001 2.09788 A66 2.09760 0.00010 0.00000 0.00034 0.00034 2.09794 A67 2.13737 -0.00013 0.00000 -0.00046 -0.00046 2.13691 A68 2.04726 0.00004 0.00000 0.00013 0.00013 2.04738 A69 2.09472 0.00001 0.00000 0.00003 0.00003 2.09475 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08446 A71 2.10390 -0.00001 0.00000 -0.00003 -0.00003 2.10386 A72 2.07439 -0.00001 0.00000 -0.00003 -0.00003 2.07436 A73 2.07681 -0.00002 0.00000 -0.00005 -0.00005 2.07676 A74 2.13198 0.00002 0.00000 0.00009 0.00009 2.13207 A75 2.06621 -0.00003 0.00000 -0.00009 -0.00009 2.06613 A76 2.09496 0.00001 0.00000 0.00003 0.00003 2.09499 A77 2.12201 0.00002 0.00000 0.00006 0.00006 2.12207 A78 2.08176 -0.00001 0.00000 -0.00004 -0.00004 2.08172 A79 2.12191 0.00002 0.00000 0.00009 0.00009 2.12200 A80 2.07951 -0.00001 0.00000 -0.00005 -0.00005 2.07947 A81 2.08544 -0.00007 0.00000 -0.00025 -0.00025 2.08518 A82 2.05326 0.00011 0.00000 0.00037 0.00037 2.05363 A83 2.14443 -0.00003 0.00000 -0.00011 -0.00011 2.14431 A84 3.14070 -0.00007 0.00000 -0.00025 -0.00025 3.14045 A85 3.14473 0.00001 0.00000 0.00002 0.00002 3.14476 D1 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D2 -3.13950 0.00000 0.00000 0.00001 0.00001 -3.13949 D3 0.00816 0.00001 0.00000 0.00005 0.00005 0.00821 D4 -3.10354 -0.00002 0.00000 -0.00006 -0.00006 -3.10360 D5 1.19113 0.00002 0.00000 0.00008 0.00008 1.19121 D6 -0.92681 0.00001 0.00000 0.00002 0.00002 -0.92678 D7 -3.03087 0.00002 0.00000 0.00009 0.00009 -3.03078 D8 0.01398 -0.00011 0.00000 -0.00037 -0.00037 0.01361 D9 3.05031 -0.00008 0.00000 -0.00028 -0.00028 3.05003 D10 -0.01706 0.00012 0.00000 0.00042 0.00042 -0.01664 D11 3.12830 0.00004 0.00000 0.00013 0.00013 3.12843 D12 -3.04077 0.00009 0.00000 0.00033 0.00033 -3.04044 D13 0.10458 0.00001 0.00000 0.00005 0.00005 0.10463 D14 -1.58948 0.00001 0.00000 0.00002 0.00002 -1.58946 D15 2.55403 -0.00001 0.00000 -0.00004 -0.00004 2.55398 D16 0.50181 -0.00002 0.00000 -0.00005 -0.00005 0.50176 D17 1.42348 0.00004 0.00000 0.00014 0.00014 1.42362 D18 -0.71620 0.00002 0.00000 0.00007 0.00007 -0.71612 D19 -2.76841 0.00002 0.00000 0.00007 0.00007 -2.76834 D20 -0.00699 0.00006 0.00000 0.00020 0.00020 -0.00679 D21 3.12692 0.00005 0.00000 0.00019 0.00019 3.12711 D22 -0.00275 0.00001 0.00000 0.00004 0.00004 -0.00271 D23 -3.13652 0.00001 0.00000 0.00005 0.00005 -3.13647 D24 0.01168 -0.00008 0.00000 -0.00027 -0.00027 0.01141 D25 -3.13385 0.00001 0.00000 0.00002 0.00002 -3.13383 D26 -0.00664 -0.00002 0.00000 -0.00005 -0.00005 -0.00669 D27 3.13191 -0.00002 0.00000 -0.00006 -0.00006 3.13185 D28 0.01330 0.00003 0.00000 0.00009 0.00009 0.01339 D29 3.14061 0.00004 0.00000 0.00015 0.00015 3.14076 D30 0.88123 -0.00003 0.00000 -0.00011 -0.00011 0.88112 D31 3.00770 0.00001 0.00000 0.00003 0.00003 3.00773 D32 -1.16117 -0.00003 0.00000 -0.00012 -0.00012 -1.16129 D33 3.01054 0.00001 0.00000 0.00003 0.00003 3.01057 D34 -1.14618 0.00005 0.00000 0.00017 0.00017 -1.14601 D35 0.96814 0.00001 0.00000 0.00002 0.00002 0.96816 D36 -1.17325 -0.00001 0.00000 -0.00004 -0.00004 -1.17329 D37 0.95321 0.00003 0.00000 0.00010 0.00010 0.95331 D38 3.06753 -0.00001 0.00000 -0.00005 -0.00005 3.06748 D39 -1.02166 0.00003 0.00000 0.00009 0.00009 -1.02157 D40 1.09803 0.00002 0.00000 0.00008 0.00008 1.09811 D41 -3.12037 0.00004 0.00000 0.00013 0.00013 -3.12024 D42 3.13929 0.00002 0.00000 0.00008 0.00008 3.13937 D43 -1.02420 0.00002 0.00000 0.00007 0.00007 -1.02413 D44 1.04059 0.00003 0.00000 0.00012 0.00012 1.04070 D45 1.04457 0.00004 0.00000 0.00013 0.00013 1.04471 D46 -3.11892 0.00004 0.00000 0.00012 0.00012 -3.11880 D47 -1.05414 0.00005 0.00000 0.00017 0.00017 -1.05396 D48 -0.05206 0.00005 0.00000 0.00017 0.00017 -0.05189 D49 3.13777 0.00004 0.00000 0.00015 0.00015 3.13792 D50 2.02417 0.00003 0.00000 0.00012 0.00012 2.02429 D51 -1.06919 0.00003 0.00000 0.00010 0.00010 -1.06909 D52 -2.15480 0.00002 0.00000 0.00005 0.00005 -2.15474 D53 1.03503 0.00001 0.00000 0.00003 0.00003 1.03507 D54 0.99824 0.00001 0.00000 0.00003 0.00003 0.99827 D55 3.09693 0.00003 0.00000 0.00012 0.00012 3.09704 D56 -1.08652 0.00000 0.00000 0.00000 0.00000 -1.08652 D57 -1.12017 -0.00007 0.00000 -0.00024 -0.00024 -1.12041 D58 0.97851 -0.00004 0.00000 -0.00015 -0.00015 0.97836 D59 3.07825 -0.00008 0.00000 -0.00027 -0.00027 3.07798 D60 3.08283 0.00004 0.00000 0.00014 0.00014 3.08297 D61 -1.10168 0.00007 0.00000 0.00023 0.00023 -1.10144 D62 0.99806 0.00003 0.00000 0.00011 0.00011 0.99818 D63 2.33185 0.00004 0.00000 0.00015 0.00015 2.33200 D64 -0.80641 0.00005 0.00000 0.00016 0.00016 -0.80626 D65 -1.81996 0.00005 0.00000 0.00018 0.00018 -1.81978 D66 1.32496 0.00006 0.00000 0.00019 0.00019 1.32515 D67 0.27091 -0.00004 0.00000 -0.00013 -0.00013 0.27078 D68 -2.86736 -0.00003 0.00000 -0.00012 -0.00012 -2.86748 D69 -0.01371 -0.00003 0.00000 -0.00009 -0.00009 -0.01380 D70 -3.13980 -0.00004 0.00000 -0.00015 -0.00015 -3.13995 D71 3.09512 0.00001 0.00000 0.00003 0.00003 3.09515 D72 -0.03097 -0.00001 0.00000 -0.00003 -0.00003 -0.03100 D73 2.84417 -0.00000 0.00000 -0.00000 -0.00000 2.84416 D74 -0.29811 0.00002 0.00000 0.00008 0.00008 -0.29803 D75 -0.31367 0.00002 0.00000 0.00006 0.00006 -0.31361 D76 2.82724 0.00004 0.00000 0.00015 0.00015 2.82738 D77 3.12740 0.00002 0.00000 0.00005 0.00005 3.12746 D78 -0.03836 0.00002 0.00000 0.00006 0.00006 -0.03830 D79 -0.01351 -0.00001 0.00000 -0.00003 -0.00003 -0.01354 D80 3.10391 -0.00001 0.00000 -0.00002 -0.00002 3.10389 D81 -3.13002 -0.00004 0.00000 -0.00013 -0.00013 -3.13015 D82 0.00390 -0.00000 0.00000 -0.00001 -0.00001 0.00389 D83 0.01090 -0.00001 0.00000 -0.00004 -0.00004 0.01086 D84 -3.13836 0.00002 0.00000 0.00008 0.00008 -3.13829 D85 0.00627 0.00002 0.00000 0.00007 0.00007 0.00634 D86 3.13700 0.00000 0.00000 0.00002 0.00002 3.13701 D87 -3.11135 0.00002 0.00000 0.00007 0.00007 -3.11129 D88 0.01937 0.00000 0.00000 0.00001 0.00001 0.01938 D89 -3.14096 -0.00002 0.00000 -0.00008 -0.00008 -3.14105 D90 0.00372 -0.00001 0.00000 -0.00005 -0.00005 0.00367 D91 0.01138 -0.00001 0.00000 -0.00003 -0.00003 0.01136 D92 -3.12712 0.00000 0.00000 0.00001 0.00001 -3.12711 D93 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00628 -0.00001 0.00000 -0.00002 -0.00002 -0.00631 D96 3.13761 -0.00001 0.00000 -0.00003 -0.00003 3.13758 D97 -0.00111 0.00002 0.00000 0.00007 0.00007 -0.00104 D98 -3.13495 -0.00002 0.00000 -0.00005 -0.00005 -3.13500 D99 3.13816 0.00002 0.00000 0.00008 0.00008 3.13823 D100 0.00432 -0.00001 0.00000 -0.00004 -0.00004 0.00428 D101 -3.09602 -0.00002 0.00000 -0.00008 -0.00008 -3.09611 D102 0.02965 0.00001 0.00000 0.00003 0.00003 0.02968 D103 -0.00023 -0.00002 0.00000 -0.00008 -0.00008 -0.00031 D104 3.12545 0.00001 0.00000 0.00003 0.00003 3.12548 D105 -0.03635 0.00003 0.00000 0.00010 0.00010 -0.03625 D106 3.09348 0.00002 0.00000 0.00006 0.00006 3.09354 D107 -3.13102 0.00002 0.00000 0.00007 0.00007 -3.13095 D108 -0.00119 0.00001 0.00000 0.00004 0.00004 -0.00115 D109 3.14044 0.00003 0.00000 0.00011 0.00011 3.14055 D110 0.00189 0.00001 0.00000 0.00005 0.00005 0.00194 D111 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D112 -3.12361 -0.00002 0.00000 -0.00007 -0.00007 -3.12367 D113 -3.14064 -0.00001 0.00000 -0.00003 -0.00003 -3.14067 D114 -0.00089 -0.00002 0.00000 -0.00006 -0.00006 -0.00095 D115 -0.00210 0.00001 0.00000 0.00003 0.00003 -0.00207 D116 3.13765 0.00000 0.00000 0.00001 0.00001 3.13765 D117 0.00066 -0.00002 0.00000 -0.00007 -0.00007 0.00059 D118 -3.14157 -0.00001 0.00000 -0.00003 -0.00003 3.14159 D119 -3.13905 -0.00001 0.00000 -0.00005 -0.00005 -3.13910 D120 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D121 3.13101 0.00000 0.00000 0.00000 0.00000 3.13102 D122 0.00098 0.00001 0.00000 0.00004 0.00004 0.00102 D123 -0.00995 -0.00001 0.00000 -0.00004 -0.00004 -0.01000 D124 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000899 0.000001 NO Maximum Displacement 0.037558 0.000006 NO RMS Displacement 0.003503 0.000004 NO Predicted change in Energy=-9.685239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994040 7.969007 6.681312 2 9 0 -2.066964 10.755613 2.806934 3 9 0 2.435299 9.549627 0.024588 4 8 0 1.048369 8.403096 4.458520 5 7 0 1.084750 11.121735 5.114438 6 7 0 2.046069 10.825179 6.012477 7 7 0 2.788871 12.364964 4.526200 8 7 0 -0.520103 7.364906 6.470986 9 7 0 3.794385 4.323276 11.938622 10 6 0 3.041590 11.599117 5.618615 11 6 0 1.549300 12.029365 4.232483 12 6 0 -0.159055 10.399696 5.116386 13 6 0 -0.093756 9.163202 4.175978 14 6 0 -1.385096 8.298630 4.351620 15 6 0 -1.351219 7.071839 3.433456 16 6 0 -1.509435 7.859679 5.782176 17 6 0 -2.198550 7.302845 8.048963 18 6 0 -0.881866 7.050180 7.760391 19 6 0 3.015696 4.785302 11.242173 20 6 0 0.118585 6.480388 8.669332 21 6 0 -0.079750 6.470042 10.057165 22 6 0 0.865354 5.913848 10.904093 23 6 0 2.038611 5.360642 10.371629 24 6 0 2.252133 5.376603 8.986773 25 6 0 1.298794 5.932743 8.147611 26 6 0 0.036209 9.646223 2.740537 27 6 0 1.183452 9.354774 2.003495 28 6 0 1.321682 9.843307 0.711868 29 6 0 0.347193 10.628017 0.110455 30 6 0 -0.802810 10.925921 0.835553 31 6 0 -0.937591 10.434548 2.124691 32 1 0 3.985532 11.616114 6.145389 33 1 0 0.954689 12.407590 3.412855 34 1 0 0.912325 8.012422 5.341568 35 1 0 -2.249849 8.920048 4.101397 36 1 0 -2.735999 7.109659 8.966533 37 1 0 -0.971512 6.921122 10.482065 38 1 0 0.711032 5.911078 11.978352 39 1 0 3.163562 4.950524 8.579746 40 1 0 1.455692 5.942507 7.074264 41 1 0 1.967691 8.758505 2.453232 42 1 0 0.492644 10.994662 -0.899949 43 1 0 -1.597226 11.534552 0.416272 44 1 0 -0.969735 11.066848 4.817809 45 1 0 -0.328183 10.077242 6.145546 46 1 0 -0.456954 6.480095 3.640023 47 1 0 -2.233335 6.445141 3.590207 48 1 0 -1.325842 7.380589 2.385130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861630 0.000000 3 F 8.734304 5.428281 0.000000 4 O 4.633607 4.238794 4.785171 0.000000 5 N 5.388072 3.923254 5.495643 2.796883 0.000000 6 N 5.831617 5.215111 6.134603 3.045763 1.348537 7 N 7.577005 5.396759 5.321245 4.327854 2.189902 8 N 2.555297 5.226371 7.420476 2.754626 4.304595 9 N 9.328096 12.614202 13.080751 8.951953 10.006530 10 C 7.122911 5.891890 5.988417 3.941231 2.076370 11 C 6.566979 4.090476 4.963917 3.667677 1.348126 12 C 4.048998 3.016681 5.777517 2.424268 1.438192 13 C 4.014281 2.881597 4.876421 1.400729 2.470918 14 C 2.850407 2.981235 5.906236 2.438052 3.827787 15 C 3.748646 3.804604 5.665468 2.929338 5.016105 16 C 1.739095 4.189192 7.180994 2.930824 4.220980 17 C 1.716696 6.278358 9.534736 4.964304 5.828843 18 C 2.543607 6.298526 8.780289 4.056914 5.238913 19 C 8.188672 11.516566 12.201224 7.935789 9.023750 20 C 3.982040 7.577722 9.461448 4.721466 5.925609 21 C 4.704930 8.653380 10.791753 6.029443 6.886571 22 C 6.078690 9.879532 11.577877 6.911965 7.790399 23 C 6.763844 10.158054 11.169880 6.723240 7.857359 24 C 6.289519 9.261683 9.887793 5.577974 7.025974 25 C 4.972407 7.944257 8.964207 4.446881 6.014282 26 C 5.246444 2.378758 3.625099 2.349745 2.985295 27 C 6.422910 3.629472 2.349716 2.636491 3.579087 28 C 7.600838 4.087117 1.341173 4.023221 4.590550 29 C 7.836475 3.621524 2.351699 4.934328 5.082086 30 C 6.907802 2.348070 3.610707 4.787212 4.680821 31 C 5.574107 1.357947 4.070616 3.676628 3.674327 32 H 7.893227 6.965519 6.643629 4.668613 3.117982 33 H 6.780582 3.496649 4.673384 4.139826 2.136755 34 H 4.129950 4.777617 5.740447 0.975145 3.122363 35 H 2.848554 2.253526 6.242384 3.357532 4.122284 36 H 2.455056 7.188967 10.613866 6.026326 6.747852 37 H 4.431073 8.649333 11.308149 6.523746 7.119324 38 H 6.783898 10.737863 12.613668 7.929176 8.625771 39 H 7.115572 9.715082 9.740270 5.777439 7.376562 40 H 4.905225 7.333839 7.979279 3.614212 5.550038 41 H 6.566487 4.515749 2.596699 2.234423 3.666942 42 H 8.876209 4.511066 2.591681 5.978147 6.044799 43 H 7.342679 2.557864 4.511608 5.757166 5.425512 44 H 4.143316 2.311795 6.072166 3.361163 2.076514 45 H 3.440711 3.824902 6.736568 2.746583 2.037285 46 H 4.231206 4.643945 5.555046 2.575630 5.108383 47 H 3.529274 4.384218 6.644368 3.918818 5.933254 48 H 4.646106 3.481087 4.941971 3.313811 5.220752 6 7 8 9 10 6 N 0.000000 7 N 2.265328 0.000000 8 N 4.332315 6.303338 0.000000 9 N 8.969422 10.982886 7.600089 0.000000 10 C 1.321049 1.357851 5.598280 9.666801 0.000000 11 C 2.205725 1.317358 5.572298 11.126940 2.081683 12 C 2.417971 3.591777 3.342940 9.954670 3.454703 13 C 3.273185 4.322437 2.946643 9.939877 4.224367 14 C 4.573268 5.829884 2.472199 10.009648 5.665160 15 C 5.681590 6.808201 3.162788 10.313568 6.675922 16 C 4.635604 6.352204 1.303088 8.862194 5.892535 17 C 5.879702 7.931536 2.304571 7.740965 7.198862 18 C 5.087103 7.223657 1.375679 6.838197 6.377581 19 C 8.047981 10.129512 6.474600 1.142307 8.834769 20 C 5.445299 7.676210 2.454184 5.371489 6.637184 21 C 6.312355 8.577334 3.722281 4.812214 7.466653 22 C 7.031583 9.273313 4.865952 3.489899 8.061920 23 C 6.990238 9.153822 5.077312 2.571836 7.906685 24 C 6.210949 8.307948 4.238848 3.493057 7.119510 25 C 5.390097 7.530498 2.858417 4.815612 6.445227 26 C 4.016847 4.261137 4.407963 11.272197 4.596677 27 C 4.356390 4.242953 5.178818 11.438518 4.643150 28 C 5.439234 4.802137 6.534684 12.752451 5.487906 29 C 6.144828 5.336438 7.201142 13.839741 6.208271 30 C 5.909889 5.347138 6.672245 13.711573 6.173352 31 C 4.916268 4.835314 5.337348 12.492097 5.421956 32 H 2.098753 2.148150 6.203188 9.315770 1.081114 33 H 3.233135 2.146060 6.079131 12.087543 3.142317 34 H 3.105977 4.809456 1.935642 8.089326 4.180300 35 H 5.073130 6.118545 3.320458 10.912615 6.121984 36 H 6.737930 8.823773 3.347103 7.696957 8.046386 37 H 6.657677 8.902147 4.060723 5.619976 7.851227 38 H 7.843621 10.074951 5.827555 3.468394 8.844860 39 H 6.507783 8.458461 4.883185 3.474683 7.279215 40 H 5.031543 7.036899 2.508172 5.635013 6.052373 41 H 4.116492 4.240056 4.926823 10.629237 4.386568 42 H 7.086853 6.049254 8.278374 14.840411 7.025252 43 H 6.715230 6.067861 7.430054 14.623150 6.970449 44 H 3.252800 3.987137 4.079159 10.903145 4.124965 45 H 2.492827 4.191894 2.738523 9.146770 3.734853 46 H 5.547379 6.778818 2.966686 9.570396 6.508381 47 H 6.585242 7.819395 3.475632 10.513408 7.648709 48 H 6.032630 6.808747 4.164574 11.262020 6.879380 11 12 13 14 15 11 C 0.000000 12 C 2.521028 0.000000 13 C 3.304196 1.554846 0.000000 14 C 4.747974 2.550004 1.563936 0.000000 15 C 5.799010 3.915117 2.550755 1.532707 0.000000 16 C 5.398489 2.952708 2.506630 1.501542 2.482380 17 C 7.138059 4.727582 4.784465 3.914542 4.698323 18 C 6.568789 4.328103 4.234856 3.664913 4.352371 19 C 10.186389 8.895264 8.875011 8.898885 9.234406 20 C 7.247325 5.297309 5.237634 4.920335 5.470332 21 C 8.215035 6.313459 6.468514 6.131958 6.771434 22 C 9.076216 7.393902 7.532976 7.327114 7.878106 23 C 9.077467 7.605220 7.575787 7.522901 7.909323 24 C 8.207100 6.784187 6.556317 6.576650 6.833543 25 C 7.249812 5.591718 5.305557 5.216343 5.526605 26 C 3.192916 2.500102 1.520096 2.536081 3.005419 27 C 3.500809 3.547432 2.527378 3.636835 3.698802 28 C 4.150348 4.679950 3.803428 4.791709 4.715133 29 C 4.516630 5.036642 4.343799 5.139490 5.154934 30 C 4.276580 4.360833 3.842964 4.427690 4.680149 31 C 3.629167 3.091532 2.556591 3.117951 3.632047 32 H 3.124935 4.440284 5.151306 6.562542 7.515712 33 H 1.080928 2.859035 3.493943 4.820728 5.812733 34 H 4.215642 2.626335 1.922263 2.517946 3.106318 35 H 4.911065 2.755173 2.171042 1.093878 2.160916 36 H 8.060926 5.682307 5.843621 4.953384 5.703857 37 H 8.456117 6.446012 6.750120 6.296899 7.060438 38 H 9.906292 8.245685 8.491234 8.262034 8.866539 39 H 8.462537 7.261413 6.910135 7.055293 7.167115 40 H 6.718208 5.129057 4.601492 4.586304 4.733881 41 H 3.746906 3.782717 2.716836 3.880277 3.849785 42 H 5.341253 6.080706 5.427996 6.194633 6.129174 43 H 4.970808 5.044533 4.692452 5.099329 5.392562 44 H 2.759454 1.091533 2.191610 2.837761 4.245240 45 H 3.315952 1.091674 2.183947 2.738375 4.175462 46 H 5.930469 4.199007 2.760114 2.162149 1.092035 47 H 6.775279 4.719149 3.508388 2.175932 1.093367 48 H 5.769772 4.235110 2.811207 2.171035 1.093141 16 17 18 19 20 16 C 0.000000 17 C 2.433776 0.000000 18 C 2.227660 1.371412 0.000000 19 C 7.729176 6.612335 5.695916 0.000000 20 C 3.590064 2.535825 1.466880 4.229193 0.000000 21 C 4.717056 3.035745 2.501024 3.718115 1.401972 22 C 5.971592 4.412322 3.771854 2.451915 2.423383 23 C 6.316399 5.207731 4.266413 1.429531 2.799669 24 C 5.530326 4.939482 3.758567 2.453465 2.423043 25 C 4.146627 3.757436 2.480702 3.720307 1.401784 26 C 3.851275 6.218115 5.725491 10.236392 6.721600 27 C 4.874975 7.224682 6.535943 10.468542 7.336854 28 C 6.136614 8.525195 7.895497 11.804255 8.722265 29 C 6.578691 8.975382 8.534227 12.851979 9.513646 30 C 5.862613 8.191950 7.936057 12.672250 9.054271 31 C 4.509340 6.818693 6.574053 11.431139 7.719016 32 H 6.666138 7.776295 6.866408 8.577749 6.906465 33 H 5.689383 7.582534 7.139737 11.119587 7.966262 34 H 2.466249 4.184618 3.161604 7.046674 3.748488 35 H 2.120757 4.266292 4.330822 9.788399 5.694510 36 H 3.493869 1.080790 2.212718 6.607810 2.938190 37 H 4.822780 2.751603 2.726206 4.586645 2.160685 38 H 6.864410 5.083580 4.650384 2.668483 3.409505 39 H 6.174665 5.879404 4.630917 2.671643 3.408870 40 H 3.759923 4.019209 2.676170 4.598282 2.149746 41 H 4.896954 7.126620 6.261333 9.702069 6.873784 42 H 7.647695 10.047640 9.615078 13.869141 10.587244 43 H 6.504254 8.747966 8.634664 13.565823 9.828610 44 H 3.392228 5.110583 4.979973 9.829238 6.087223 45 H 2.538696 3.849486 3.475254 8.072283 4.416611 46 H 2.756771 4.811322 4.181266 8.527854 5.062133 47 H 2.707338 4.540635 4.425266 9.426556 5.597345 48 H 3.435572 5.731201 5.403676 10.199592 6.510600 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.411868 1.402172 0.000000 24 C 2.789091 2.426500 1.401310 0.000000 25 C 2.415672 2.790415 2.412651 1.386486 0.000000 26 C 7.977131 9.014530 8.978273 7.883873 6.679858 27 C 8.647483 9.547869 9.311824 8.107658 7.033759 28 C 10.033819 10.932993 10.673297 9.449405 8.401388 29 C 10.789258 11.789593 11.657522 10.487859 9.356656 30 C 10.267219 11.370098 11.400997 10.323275 9.100261 31 C 8.909396 10.038189 10.129871 9.101941 7.844949 32 H 7.636136 8.055843 7.796316 7.071750 6.597588 33 H 8.970585 9.914398 9.962875 9.065688 8.028696 34 H 5.059645 5.945410 5.796721 4.693629 3.514015 35 H 6.795809 8.063398 8.389044 7.529326 6.155380 36 H 2.941809 4.260732 5.275438 5.280658 4.281975 37 H 1.085933 2.137003 3.392363 3.874703 3.403065 38 H 2.151450 1.085291 2.155691 3.407374 3.875631 39 H 3.874375 3.407689 2.155123 1.085319 2.151478 40 H 3.396112 3.875165 3.398672 2.147617 1.084797 41 H 8.200541 8.984668 8.616932 7.362427 6.392050 42 H 11.868369 12.856477 12.695695 11.506767 10.398618 43 H 10.995400 12.151173 12.265627 11.233495 9.977013 44 H 7.026631 8.183141 8.512100 7.754972 6.526319 45 H 5.326760 6.434449 6.760754 6.068493 4.881821 46 H 6.428226 7.405122 7.266053 6.094636 4.868325 47 H 6.816164 7.960971 8.087851 7.098178 5.788645 48 H 7.825724 8.917701 8.898533 7.771716 6.495472 26 27 28 29 30 26 C 0.000000 27 C 1.394396 0.000000 28 C 2.409727 1.387830 0.000000 29 C 2.824529 2.429830 1.388199 0.000000 30 C 2.443469 2.788875 2.387639 1.391769 0.000000 31 C 1.396069 2.383154 2.729460 2.396925 1.386178 32 H 5.574105 5.488225 6.305720 7.115777 7.183241 33 H 2.986765 3.370209 3.742400 3.800234 3.453495 34 H 3.194096 3.608068 4.995382 5.875820 5.633323 35 H 2.757776 4.046941 5.009706 5.058597 4.096729 36 H 7.272023 8.299791 9.595682 10.015739 9.187704 37 H 8.268793 9.080346 10.452495 11.092806 10.446151 38 H 9.987189 10.563144 11.948598 12.776106 12.312690 39 H 8.119501 8.158759 9.446447 10.578032 10.555094 40 H 5.874831 6.118038 7.464201 8.466252 8.297997 41 H 2.145044 1.082974 2.150924 3.407300 3.871725 42 H 3.908933 3.405354 2.147295 1.084666 2.166770 43 H 3.411173 3.873354 3.386401 2.167047 1.085046 44 H 2.710196 3.935451 4.858642 4.907755 3.988244 45 H 3.451470 4.468063 5.683453 6.097689 5.398291 46 H 3.328161 3.692281 4.800921 5.505431 5.267831 47 H 4.014935 4.760048 5.698291 6.021981 5.450864 48 H 2.667320 3.215526 3.984241 4.303369 3.904374 31 32 33 34 35 31 C 0.000000 32 H 6.465235 0.000000 33 H 3.022083 4.156824 0.000000 34 H 4.431386 4.803888 4.799919 0.000000 35 H 2.814800 7.094128 4.786032 3.515842 0.000000 36 H 7.816646 8.570062 8.516606 5.221649 5.213770 37 H 9.065926 8.088386 9.153431 5.582516 6.807552 38 H 10.966968 8.791658 10.753222 6.964415 8.936842 39 H 9.410724 7.143657 9.337222 4.992904 8.069557 40 H 7.099614 6.281140 7.446759 2.753549 5.606667 41 H 3.370123 5.086221 3.906772 3.164320 4.531025 42 H 3.392307 7.888173 4.561812 6.930110 6.069494 43 H 2.136310 7.999789 4.031622 6.554524 4.565271 44 H 2.766536 5.159345 2.734025 3.625740 2.600132 45 H 4.082441 4.579985 3.813644 2.539433 3.034871 46 H 4.262035 7.238180 6.097503 2.667996 3.062794 47 H 4.443204 8.481877 6.763560 3.926679 2.527203 48 H 3.089537 7.764659 5.614960 3.761532 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.333623 0.000000 38 H 4.731773 2.467796 0.000000 39 H 6.294147 4.959930 4.299778 0.000000 40 H 4.744807 4.296756 4.960402 2.483411 0.000000 41 H 8.201615 8.745116 10.020726 7.311977 5.435617 42 H 11.084442 12.177345 13.847064 11.555520 9.488931 43 H 9.694506 11.090331 13.062665 11.517676 9.215212 44 H 5.999245 7.019319 8.982223 8.285273 6.101898 45 H 4.749957 5.401885 7.242825 6.663396 4.597908 46 H 5.827701 6.875522 8.438940 6.312574 3.967522 47 H 5.440508 7.022568 8.905925 7.500392 5.099040 48 H 6.736231 8.117697 9.916564 8.027032 5.638527 41 42 43 44 45 41 H 0.000000 42 H 4.291852 0.000000 43 H 4.956236 2.528136 0.000000 44 H 4.421329 5.902247 4.470573 0.000000 45 H 4.543488 7.152232 6.046388 1.775893 0.000000 46 H 3.532497 6.472589 6.102485 4.763237 4.385623 47 H 4.928792 6.949145 6.031634 4.946096 4.832341 48 H 3.570806 5.211542 4.604939 4.430942 4.733708 46 47 48 46 H 0.000000 47 H 1.777423 0.000000 48 H 1.772177 1.775054 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2345155 0.0739780 0.0661178 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.6672447030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.6129029888 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000752 0.000014 -0.000021 Rot= 1.000000 0.000009 0.000014 0.000020 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156335 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000119392 -0.000035591 0.000017455 2 9 -0.000015349 0.000049174 -0.000025232 3 9 0.000134615 -0.000057362 -0.000093875 4 8 -0.000043880 -0.000060789 0.000249323 5 7 -0.000152022 -0.000187117 -0.000126749 6 7 0.000085001 0.000230024 0.000046566 7 7 0.000381117 -0.000005882 0.000054577 8 7 -0.000458548 0.000249910 -0.000386279 9 7 0.035415383 -0.021012890 0.031704286 10 6 0.000188716 -0.000059946 0.000113423 11 6 -0.000448054 0.000050675 -0.000031479 12 6 0.000000445 0.000031247 -0.000081931 13 6 0.000023454 -0.000143851 0.000054851 14 6 0.000218356 0.000148045 0.000034659 15 6 -0.000002416 -0.000072025 0.000070136 16 6 0.000347529 -0.000221604 0.000390296 17 6 0.000017430 -0.000010104 -0.000044777 18 6 -0.000110713 0.000084634 -0.000164600 19 6 -0.034411339 0.020440839 -0.030829345 20 6 0.000070275 -0.000055755 0.000040159 21 6 -0.000136772 0.000126596 -0.000167796 22 6 0.000446688 -0.000247130 -0.000120309 23 6 -0.001105230 0.000648755 -0.000978022 24 6 -0.000032744 -0.000002043 0.000504714 25 6 -0.000200082 0.000050858 -0.000104685 26 6 0.000076856 -0.000081050 0.000114469 27 6 0.000041924 -0.000029329 0.000126978 28 6 0.000042564 -0.000010817 0.000047117 29 6 -0.000165359 0.000078683 -0.000076856 30 6 -0.000006591 0.000054163 -0.000042075 31 6 -0.000119437 0.000089594 -0.000079755 32 1 0.000007817 -0.000025037 0.000008971 33 1 -0.000051854 0.000012949 -0.000001015 34 1 -0.000001034 0.000078903 -0.000232658 35 1 -0.000054404 -0.000124267 0.000024887 36 1 -0.000010790 0.000000954 0.000009263 37 1 -0.000017355 0.000014011 -0.000016717 38 1 -0.000017381 -0.000002809 0.000024637 39 1 0.000019962 0.000005551 -0.000019167 40 1 -0.000009415 0.000033328 -0.000004985 41 1 -0.000000033 -0.000023148 0.000001952 42 1 -0.000007649 0.000006039 -0.000000646 43 1 -0.000005886 -0.000002038 0.000002801 44 1 -0.000013213 -0.000032805 0.000029253 45 1 -0.000003699 -0.000013519 -0.000003641 46 1 0.000004719 0.000006338 -0.000008385 47 1 -0.000014871 0.000020753 -0.000023461 48 1 -0.000026122 0.000004887 -0.000006334 ------------------------------------------------------------------- Cartesian Forces: Max 0.035415383 RMS 0.006042904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970810 RMS 0.003225378 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 24 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313178 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28641 -0.00006 0.00000 -0.00006 -0.00006 3.28635 R2 3.24409 -0.00013 0.00000 -0.00012 -0.00012 3.24396 R3 2.56615 0.00001 0.00000 0.00001 0.00001 2.56616 R4 2.53445 0.00017 0.00000 0.00017 0.00017 2.53462 R5 2.64699 -0.00004 0.00000 -0.00004 -0.00004 2.64695 R6 1.84276 -0.00024 0.00000 -0.00023 -0.00023 1.84252 R7 2.54837 0.00018 0.00000 0.00018 0.00018 2.54854 R8 2.54759 -0.00001 0.00000 -0.00000 -0.00000 2.54758 R9 2.71779 0.00002 0.00000 0.00002 0.00002 2.71781 R10 2.49642 -0.00000 0.00000 -0.00000 -0.00000 2.49642 R11 2.56597 0.00005 0.00000 0.00005 0.00005 2.56601 R12 2.48945 0.00047 0.00000 0.00046 0.00046 2.48990 R13 2.46248 -0.00070 0.00000 -0.00067 -0.00067 2.46181 R14 2.59966 -0.00008 0.00000 -0.00008 -0.00008 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04301 0.00001 0.00000 0.00001 0.00001 2.04302 R17 2.04266 0.00003 0.00000 0.00003 0.00003 2.04269 R18 2.93823 -0.00000 0.00000 -0.00000 -0.00000 2.93823 R19 2.06270 -0.00002 0.00000 -0.00002 -0.00002 2.06268 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95541 -0.00008 0.00000 -0.00008 -0.00008 2.95533 R22 2.87256 0.00004 0.00000 0.00004 0.00004 2.87261 R23 2.89640 0.00001 0.00000 0.00001 0.00001 2.89641 R24 2.83750 -0.00015 0.00000 -0.00015 -0.00015 2.83736 R25 2.06713 -0.00003 0.00000 -0.00003 -0.00003 2.06710 R26 2.06365 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06574 0.00001 0.00000 0.00001 0.00001 2.06574 R29 2.59159 -0.00009 0.00000 -0.00008 -0.00008 2.59151 R30 2.04240 0.00001 0.00000 0.00001 0.00001 2.04241 R31 2.77200 0.00004 0.00000 0.00004 0.00004 2.77204 R32 2.70142 0.00145 0.00000 0.00139 0.00139 2.70282 R33 2.64934 -0.00010 0.00000 -0.00010 -0.00010 2.64925 R34 2.64899 -0.00013 0.00000 -0.00013 -0.00013 2.64886 R35 2.61839 0.00025 0.00000 0.00024 0.00024 2.61863 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64972 -0.00030 0.00000 -0.00029 -0.00029 2.64943 R38 2.05090 0.00003 0.00000 0.00003 0.00003 2.05093 R39 2.64809 -0.00031 0.00000 -0.00029 -0.00029 2.64780 R40 2.62008 0.00021 0.00000 0.00020 0.00020 2.62028 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R43 2.63503 0.00005 0.00000 0.00005 0.00005 2.63507 R44 2.63819 0.00026 0.00000 0.00025 0.00025 2.63844 R45 2.62262 0.00014 0.00000 0.00013 0.00013 2.62275 R46 2.04652 0.00001 0.00000 0.00001 0.00001 2.04654 R47 2.62332 0.00021 0.00000 0.00021 0.00021 2.62352 R48 2.63006 -0.00001 0.00000 -0.00001 -0.00001 2.63006 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61950 0.00004 0.00000 0.00004 0.00004 2.61953 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56272 -0.00006 0.00000 -0.00006 -0.00006 1.56266 A2 1.86117 -0.00004 0.00000 -0.00004 -0.00004 1.86113 A3 1.91566 -0.00008 0.00000 -0.00008 -0.00008 1.91558 A4 2.10041 0.00008 0.00000 0.00007 0.00007 2.10049 A5 2.26127 0.00001 0.00000 0.00001 0.00001 2.26128 A6 1.78219 0.00021 0.00000 0.00020 0.00020 1.78239 A7 1.78321 0.00005 0.00000 0.00005 0.00005 1.78326 A8 1.96347 0.00001 0.00000 0.00001 0.00001 1.96348 A9 2.01533 -0.00012 0.00000 -0.00011 -0.00011 2.01521 A10 2.11988 0.00004 0.00000 0.00004 0.00004 2.11992 A11 2.14795 0.00008 0.00000 0.00008 0.00008 2.14802 A12 1.92825 -0.00006 0.00000 -0.00006 -0.00006 1.92820 A13 2.14371 -0.00000 0.00000 -0.00000 -0.00000 2.14371 A14 2.21122 0.00006 0.00000 0.00006 0.00006 2.21128 A15 1.94133 -0.00001 0.00000 -0.00001 -0.00001 1.94132 A16 1.91250 0.00002 0.00000 0.00002 0.00002 1.91252 A17 1.85829 0.00001 0.00000 0.00001 0.00001 1.85830 A18 1.93030 0.00001 0.00000 0.00001 0.00001 1.93031 A19 1.91963 -0.00002 0.00000 -0.00002 -0.00002 1.91960 A20 1.90006 -0.00001 0.00000 -0.00001 -0.00001 1.90005 A21 1.92174 -0.00001 0.00000 -0.00001 -0.00001 1.92174 A22 1.92903 -0.00004 0.00000 -0.00004 -0.00004 1.92898 A23 1.86836 0.00002 0.00000 0.00002 0.00002 1.86838 A24 1.91455 0.00001 0.00000 0.00001 0.00001 1.91457 A25 1.89867 -0.00000 0.00000 -0.00000 -0.00000 1.89867 A26 1.93084 0.00002 0.00000 0.00002 0.00002 1.93086 A27 1.93580 0.00004 0.00000 0.00004 0.00003 1.93583 A28 1.91450 -0.00007 0.00000 -0.00007 -0.00007 1.91443 A29 1.88915 0.00009 0.00000 0.00009 0.00009 1.88924 A30 1.91619 0.00002 0.00000 0.00002 0.00002 1.91621 A31 1.91255 -0.00006 0.00000 -0.00006 -0.00006 1.91250 A32 1.89499 -0.00001 0.00000 -0.00001 -0.00001 1.89498 A33 1.91612 0.00001 0.00000 0.00001 0.00001 1.91613 A34 1.93378 -0.00001 0.00000 -0.00001 -0.00001 1.93377 A35 1.92723 -0.00001 0.00000 -0.00001 -0.00001 1.92722 A36 1.89966 0.00001 0.00000 0.00001 0.00001 1.89967 A37 1.89172 0.00001 0.00000 0.00001 0.00001 1.89172 A38 1.89453 -0.00001 0.00000 -0.00001 -0.00001 1.89452 A39 1.98089 0.00013 0.00000 0.00013 0.00013 1.98102 A40 2.14705 0.00005 0.00000 0.00005 0.00005 2.14710 A41 2.15524 -0.00018 0.00000 -0.00018 -0.00018 2.15506 A42 1.92703 -0.00011 0.00000 -0.00010 -0.00010 1.92693 A43 2.11215 0.00005 0.00000 0.00005 0.00005 2.11220 A44 2.24355 0.00006 0.00000 0.00006 0.00006 2.24361 A45 1.99057 0.00003 0.00000 0.00003 0.00003 1.99060 A46 2.08322 -0.00002 0.00000 -0.00002 -0.00002 2.08320 A47 2.20929 -0.00001 0.00000 -0.00001 -0.00001 2.20929 A48 2.11738 0.00004 0.00000 0.00003 0.00003 2.11742 A49 2.08904 0.00003 0.00000 0.00003 0.00003 2.08907 A50 2.07676 -0.00007 0.00000 -0.00007 -0.00007 2.07670 A51 2.10778 -0.00003 0.00000 -0.00003 -0.00003 2.10775 A52 2.09490 -0.00001 0.00000 -0.00001 -0.00001 2.09489 A53 2.08026 0.00004 0.00000 0.00004 0.00004 2.08030 A54 2.09093 0.00008 0.00000 0.00008 0.00008 2.09101 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10484 A56 2.08731 -0.00003 0.00000 -0.00003 -0.00003 2.08728 A57 2.09376 0.00002 0.00000 0.00002 0.00002 2.09378 A58 2.09700 0.00004 0.00000 0.00004 0.00004 2.09704 A59 2.09242 -0.00006 0.00000 -0.00006 -0.00006 2.09236 A60 2.09201 0.00010 0.00000 0.00010 0.00010 2.09211 A61 2.08761 -0.00004 0.00000 -0.00003 -0.00003 2.08758 A62 2.10356 -0.00006 0.00000 -0.00006 -0.00006 2.10350 A63 2.10639 -0.00002 0.00000 -0.00002 -0.00002 2.10637 A64 2.07889 -0.00001 0.00000 -0.00001 -0.00001 2.07887 A65 2.09788 0.00004 0.00000 0.00003 0.00003 2.09792 A66 2.09794 -0.00007 0.00000 -0.00007 -0.00007 2.09787 A67 2.13691 0.00010 0.00000 0.00009 0.00009 2.13700 A68 2.04738 -0.00002 0.00000 -0.00002 -0.00002 2.04736 A69 2.09475 -0.00001 0.00000 -0.00001 -0.00001 2.09474 A70 2.08446 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10386 0.00001 0.00000 0.00001 0.00001 2.10387 A72 2.07436 0.00000 0.00000 0.00000 0.00000 2.07436 A73 2.07676 0.00001 0.00000 0.00001 0.00001 2.07677 A74 2.13207 -0.00001 0.00000 -0.00001 -0.00001 2.13206 A75 2.06613 0.00002 0.00000 0.00002 0.00002 2.06615 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A77 2.12207 -0.00002 0.00000 -0.00002 -0.00002 2.12205 A78 2.08172 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12200 0.00000 0.00000 0.00000 0.00000 2.12200 A80 2.07947 -0.00001 0.00000 -0.00001 -0.00001 2.07946 A81 2.08518 0.00006 0.00000 0.00005 0.00005 2.08524 A82 2.05363 -0.00007 0.00000 -0.00007 -0.00007 2.05356 A83 2.14431 0.00002 0.00000 0.00002 0.00002 2.14433 A84 3.14045 -0.00005 0.00000 -0.00005 -0.00005 3.14040 A85 3.14476 -0.00000 0.00000 -0.00000 -0.00000 3.14475 D1 -0.00094 -0.00001 0.00000 -0.00001 -0.00001 -0.00094 D2 -3.13949 0.00001 0.00000 0.00001 0.00001 -3.13949 D3 0.00821 0.00002 0.00000 0.00002 0.00002 0.00822 D4 -3.10360 -0.00001 0.00000 -0.00001 -0.00001 -3.10361 D5 1.19121 0.00001 0.00000 0.00001 0.00001 1.19122 D6 -0.92678 0.00003 0.00000 0.00003 0.00003 -0.92675 D7 -3.03078 0.00002 0.00000 0.00002 0.00002 -3.03077 D8 0.01361 -0.00008 0.00000 -0.00008 -0.00008 0.01353 D9 3.05003 -0.00006 0.00000 -0.00006 -0.00006 3.04996 D10 -0.01664 0.00010 0.00000 0.00010 0.00010 -0.01654 D11 3.12843 0.00004 0.00000 0.00004 0.00004 3.12846 D12 -3.04044 0.00007 0.00000 0.00007 0.00007 -3.04037 D13 0.10463 0.00001 0.00000 0.00001 0.00001 0.10464 D14 -1.58946 0.00002 0.00000 0.00002 0.00002 -1.58944 D15 2.55398 -0.00001 0.00000 -0.00000 -0.00000 2.55398 D16 0.50176 -0.00001 0.00000 -0.00001 -0.00001 0.50175 D17 1.42362 0.00004 0.00000 0.00004 0.00004 1.42366 D18 -0.71612 0.00001 0.00000 0.00001 0.00001 -0.71611 D19 -2.76834 0.00001 0.00000 0.00001 0.00001 -2.76834 D20 -0.00679 0.00005 0.00000 0.00005 0.00005 -0.00674 D21 3.12711 0.00004 0.00000 0.00004 0.00004 3.12715 D22 -0.00271 0.00001 0.00000 0.00001 0.00001 -0.00270 D23 -3.13647 0.00001 0.00000 0.00001 0.00001 -3.13646 D24 0.01141 -0.00006 0.00000 -0.00006 -0.00006 0.01135 D25 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13382 D26 -0.00669 -0.00001 0.00000 -0.00001 -0.00001 -0.00670 D27 3.13185 -0.00002 0.00000 -0.00002 -0.00002 3.13183 D28 0.01339 0.00002 0.00000 0.00002 0.00002 0.01342 D29 3.14076 0.00004 0.00000 0.00004 0.00004 3.14080 D30 0.88112 0.00001 0.00000 0.00001 0.00001 0.88113 D31 3.00773 -0.00004 0.00000 -0.00004 -0.00004 3.00769 D32 -1.16129 -0.00000 0.00000 -0.00000 -0.00000 -1.16130 D33 3.01057 0.00004 0.00000 0.00004 0.00004 3.01061 D34 -1.14601 -0.00001 0.00000 -0.00001 -0.00001 -1.14602 D35 0.96816 0.00003 0.00000 0.00003 0.00003 0.96818 D36 -1.17329 0.00002 0.00000 0.00002 0.00002 -1.17327 D37 0.95331 -0.00003 0.00000 -0.00003 -0.00003 0.95329 D38 3.06748 0.00001 0.00000 0.00001 0.00001 3.06749 D39 -1.02157 0.00001 0.00000 0.00001 0.00001 -1.02156 D40 1.09811 0.00000 0.00000 0.00000 0.00000 1.09811 D41 -3.12024 -0.00000 0.00000 -0.00000 -0.00000 -3.12024 D42 3.13937 0.00004 0.00000 0.00004 0.00004 3.13941 D43 -1.02413 0.00003 0.00000 0.00003 0.00003 -1.02410 D44 1.04070 0.00003 0.00000 0.00003 0.00003 1.04073 D45 1.04471 0.00002 0.00000 0.00002 0.00002 1.04472 D46 -3.11880 0.00001 0.00000 0.00001 0.00001 -3.11879 D47 -1.05396 0.00001 0.00000 0.00001 0.00001 -1.05395 D48 -0.05189 0.00002 0.00000 0.00002 0.00002 -0.05187 D49 3.13792 0.00002 0.00000 0.00002 0.00002 3.13794 D50 2.02429 0.00002 0.00000 0.00002 0.00002 2.02431 D51 -1.06909 0.00002 0.00000 0.00002 0.00002 -1.06907 D52 -2.15474 0.00005 0.00000 0.00005 0.00005 -2.15469 D53 1.03507 0.00005 0.00000 0.00005 0.00005 1.03511 D54 0.99827 -0.00006 0.00000 -0.00005 -0.00005 0.99822 D55 3.09704 -0.00004 0.00000 -0.00003 -0.00003 3.09701 D56 -1.08652 -0.00006 0.00000 -0.00006 -0.00006 -1.08658 D57 -1.12041 -0.00000 0.00000 -0.00000 -0.00000 -1.12041 D58 0.97836 0.00002 0.00000 0.00002 0.00002 0.97838 D59 3.07798 -0.00001 0.00000 -0.00001 -0.00001 3.07797 D60 3.08297 0.00004 0.00000 0.00004 0.00004 3.08301 D61 -1.10144 0.00006 0.00000 0.00006 0.00006 -1.10138 D62 0.99818 0.00003 0.00000 0.00003 0.00003 0.99821 D63 2.33200 0.00004 0.00000 0.00004 0.00004 2.33203 D64 -0.80626 0.00005 0.00000 0.00005 0.00005 -0.80621 D65 -1.81978 0.00005 0.00000 0.00005 0.00005 -1.81973 D66 1.32515 0.00006 0.00000 0.00006 0.00006 1.32521 D67 0.27078 -0.00002 0.00000 -0.00002 -0.00002 0.27076 D68 -2.86748 -0.00001 0.00000 -0.00001 -0.00001 -2.86748 D69 -0.01380 -0.00003 0.00000 -0.00002 -0.00002 -0.01383 D70 -3.13995 -0.00004 0.00000 -0.00004 -0.00004 -3.13999 D71 3.09515 0.00001 0.00000 0.00001 0.00001 3.09515 D72 -0.03100 -0.00001 0.00000 -0.00001 -0.00001 -0.03101 D73 2.84416 -0.00001 0.00000 -0.00000 -0.00000 2.84416 D74 -0.29803 0.00002 0.00000 0.00002 0.00002 -0.29801 D75 -0.31361 0.00001 0.00000 0.00001 0.00001 -0.31360 D76 2.82738 0.00004 0.00000 0.00004 0.00004 2.82742 D77 3.12746 0.00002 0.00000 0.00002 0.00002 3.12747 D78 -0.03830 0.00002 0.00000 0.00002 0.00002 -0.03828 D79 -0.01354 -0.00001 0.00000 -0.00001 -0.00001 -0.01354 D80 3.10389 -0.00000 0.00000 -0.00000 -0.00000 3.10389 D81 -3.13015 -0.00003 0.00000 -0.00003 -0.00003 -3.13018 D82 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00389 D83 0.01086 -0.00001 0.00000 -0.00001 -0.00001 0.01085 D84 -3.13829 0.00002 0.00000 0.00002 0.00002 -3.13827 D85 0.00634 0.00002 0.00000 0.00002 0.00002 0.00636 D86 3.13701 0.00000 0.00000 0.00000 0.00000 3.13702 D87 -3.11129 0.00002 0.00000 0.00002 0.00002 -3.11127 D88 0.01938 0.00000 0.00000 0.00000 0.00000 0.01938 D89 -3.14105 -0.00002 0.00000 -0.00002 -0.00002 -3.14107 D90 0.00367 -0.00001 0.00000 -0.00001 -0.00001 0.00366 D91 0.01136 -0.00001 0.00000 -0.00001 -0.00001 0.01135 D92 -3.12711 0.00000 0.00000 0.00000 0.00000 -3.12711 D93 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00631 -0.00001 0.00000 -0.00001 -0.00001 -0.00631 D96 3.13758 -0.00001 0.00000 -0.00001 -0.00001 3.13757 D97 -0.00104 0.00002 0.00000 0.00002 0.00002 -0.00103 D98 -3.13500 -0.00001 0.00000 -0.00001 -0.00001 -3.13501 D99 3.13823 0.00002 0.00000 0.00002 0.00002 3.13826 D100 0.00428 -0.00001 0.00000 -0.00001 -0.00001 0.00427 D101 -3.09611 -0.00003 0.00000 -0.00003 -0.00003 -3.09613 D102 0.02968 0.00000 0.00000 0.00000 0.00000 0.02968 D103 -0.00031 -0.00002 0.00000 -0.00002 -0.00002 -0.00033 D104 3.12548 0.00001 0.00000 0.00001 0.00001 3.12549 D105 -0.03625 0.00002 0.00000 0.00002 0.00002 -0.03623 D106 3.09354 0.00001 0.00000 0.00001 0.00001 3.09356 D107 -3.13095 0.00002 0.00000 0.00002 0.00002 -3.13093 D108 -0.00115 0.00001 0.00000 0.00001 0.00001 -0.00114 D109 3.14055 0.00003 0.00000 0.00003 0.00003 3.14058 D110 0.00194 0.00001 0.00000 0.00001 0.00001 0.00195 D111 0.01494 -0.00000 0.00000 -0.00000 -0.00000 0.01494 D112 -3.12367 -0.00002 0.00000 -0.00002 -0.00002 -3.12369 D113 -3.14067 -0.00001 0.00000 -0.00001 -0.00001 -3.14068 D114 -0.00095 -0.00002 0.00000 -0.00002 -0.00002 -0.00097 D115 -0.00207 0.00001 0.00000 0.00001 0.00001 -0.00206 D116 3.13765 0.00000 0.00000 0.00000 0.00000 3.13766 D117 0.00059 -0.00002 0.00000 -0.00002 -0.00002 0.00057 D118 3.14159 -0.00001 0.00000 -0.00001 -0.00001 3.14158 D119 -3.13910 -0.00001 0.00000 -0.00001 -0.00001 -3.13911 D120 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D121 3.13102 -0.00000 0.00000 -0.00000 -0.00000 3.13102 D122 0.00102 0.00001 0.00000 0.00001 0.00001 0.00103 D123 -0.01000 -0.00001 0.00000 -0.00001 -0.00001 -0.01001 D124 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.034198 0.000006 NO RMS Displacement 0.003132 0.000004 NO Predicted change in Energy=-7.651890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994861 7.969414 6.680682 2 9 0 -2.067065 10.756243 2.806111 3 9 0 2.435788 9.549248 0.024805 4 8 0 1.047697 8.403034 4.458534 5 7 0 1.084371 11.121637 5.114489 6 7 0 2.045624 10.824960 6.012698 7 7 0 2.789032 12.364586 4.526652 8 7 0 -0.521121 7.365386 6.470281 9 7 0 3.812482 4.313174 11.954345 10 6 0 3.041445 11.598646 5.619104 11 6 0 1.549202 12.029240 4.232657 12 6 0 -0.159549 10.399774 5.116210 13 6 0 -0.094250 9.163292 4.175789 14 6 0 -1.385675 8.298872 4.351204 15 6 0 -1.351806 7.072053 3.433068 16 6 0 -1.510213 7.860011 5.781689 17 6 0 -2.199445 7.303292 8.048315 18 6 0 -0.882813 7.050682 7.759666 19 6 0 3.015698 4.785802 11.241764 20 6 0 0.117731 6.480946 8.668569 21 6 0 -0.080471 6.470595 10.056370 22 6 0 0.864855 5.914406 10.903262 23 6 0 2.038003 5.361338 10.370822 24 6 0 2.251369 5.377316 8.986099 25 6 0 1.297904 5.933387 8.146859 26 6 0 0.036034 9.646333 2.740360 27 6 0 1.183413 9.354670 2.003569 28 6 0 1.322012 9.843171 0.711895 29 6 0 0.347701 10.628095 0.110222 30 6 0 -0.802402 10.926227 0.835062 31 6 0 -0.937565 10.434898 2.124198 32 1 0 3.985293 11.615381 6.146068 33 1 0 0.954766 12.407609 3.412946 34 1 0 0.911405 8.012421 5.341435 35 1 0 -2.250366 8.920295 4.100855 36 1 0 -2.736878 7.110121 8.965906 37 1 0 -0.972232 6.921622 10.481341 38 1 0 0.710606 5.911638 11.977546 39 1 0 3.162819 4.951307 8.579016 40 1 0 1.454764 5.943146 7.073504 41 1 0 1.967447 8.758258 2.453492 42 1 0 0.493417 10.994696 -0.900161 43 1 0 -1.596620 11.534990 0.415595 44 1 0 -0.970093 11.067032 4.817533 45 1 0 -0.328893 10.077298 6.145328 46 1 0 -0.457624 6.480223 3.639743 47 1 0 -2.234010 6.445456 3.589723 48 1 0 -1.326288 7.380789 2.384738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862049 0.000000 3 F 8.734330 5.428460 0.000000 4 O 4.633384 4.239084 4.785243 0.000000 5 N 5.387913 3.923476 5.495781 2.796860 0.000000 6 N 5.831537 5.215470 6.134698 3.045818 1.348631 7 N 7.576991 5.397101 5.321422 4.327907 2.190055 8 N 2.555094 5.226279 7.420021 2.754093 4.304091 9 N 9.355187 12.640111 13.100599 8.975421 10.029028 10 C 7.122869 5.892321 5.988575 3.941306 2.076611 11 C 6.566850 4.090592 4.964112 3.667683 1.348124 12 C 4.048854 3.016993 5.777679 2.424243 1.438202 13 C 4.014147 2.881928 4.876548 1.400707 2.470915 14 C 2.850349 2.981656 5.906331 2.437964 3.827758 15 C 3.748584 3.804986 5.665564 2.929284 5.016100 16 C 1.739063 4.189547 7.180957 2.930617 4.220809 17 C 1.716632 6.278622 9.534485 4.963859 5.828425 18 C 2.543427 6.298519 8.779751 4.056255 5.238269 19 C 8.189363 11.516982 12.200281 7.935339 9.023100 20 C 3.981892 7.577593 9.460577 4.720557 5.924685 21 C 4.704827 8.653299 10.790827 6.028504 6.885582 22 C 6.078704 9.879443 11.576732 6.910949 7.789310 23 C 6.763794 10.157826 11.168566 6.722185 7.856176 24 C 6.289423 9.261424 9.886547 5.576975 7.024847 25 C 4.972213 7.943962 8.963090 4.445841 6.013219 26 C 5.246382 2.378917 3.625256 2.349761 2.985300 27 C 6.422795 3.629612 2.349853 2.636452 3.579078 28 C 7.600841 4.087209 1.341261 4.023251 4.590619 29 C 7.836597 3.621509 2.351875 4.934441 5.082219 30 C 6.908031 2.348041 3.610881 4.787370 4.680981 31 C 5.574283 1.357953 4.070790 3.676800 3.674462 32 H 7.893126 6.965950 6.643774 4.668663 3.118219 33 H 6.780503 3.496673 4.673666 4.139868 2.136766 34 H 4.129691 4.777835 5.740394 0.975022 3.122282 35 H 2.848501 2.254033 6.242580 3.357486 4.122358 36 H 2.455032 7.189292 10.613627 6.025864 6.747416 37 H 4.431016 8.649401 11.307439 6.522952 7.118487 38 H 6.783929 10.737824 12.612552 7.928192 8.624694 39 H 7.115452 9.714700 9.738797 5.776377 7.375356 40 H 4.905021 7.333473 7.978129 3.613146 5.549027 41 H 6.566271 4.515924 2.596831 2.234349 3.666918 42 H 8.876350 4.511028 2.591850 5.978256 6.044944 43 H 7.343005 2.557798 4.511785 5.757336 5.425695 44 H 4.143217 2.312089 6.072391 3.361137 2.076532 45 H 3.440517 3.825255 6.736698 2.746531 2.037300 46 H 4.231143 4.644306 5.555045 2.575580 5.108361 47 H 3.529217 4.384609 6.644485 3.918743 5.933231 48 H 4.646046 3.481378 4.942137 3.313822 5.220800 6 7 8 9 10 6 N 0.000000 7 N 2.265267 0.000000 8 N 4.331998 6.302920 0.000000 9 N 8.990457 11.001969 7.626997 0.000000 10 C 1.321048 1.357876 5.597934 9.685447 0.000000 11 C 2.205736 1.317599 5.571779 11.148300 2.081931 12 C 2.418111 3.591962 3.342417 9.979170 3.454932 13 C 3.273291 4.322581 2.946078 9.964544 4.224535 14 C 4.573346 5.830007 2.471707 10.035656 5.665287 15 C 5.681666 6.808330 3.162395 10.338929 6.676036 16 C 4.635543 6.352151 1.302733 8.888915 5.892488 17 C 5.879327 7.931185 2.304521 7.767956 7.198476 18 C 5.086533 7.223047 1.375637 6.865499 6.376973 19 C 8.047086 10.128280 6.475368 1.168766 8.833448 20 C 5.444343 7.675190 2.454147 5.398772 6.636128 21 C 6.311264 8.576185 3.722212 4.838580 7.465427 22 C 7.030318 9.271916 4.865963 3.515284 8.060425 23 C 6.988881 9.152259 5.077356 2.599032 7.905045 24 C 6.209691 8.306485 4.238923 3.518516 7.117993 25 C 5.388989 7.529254 2.858389 4.842019 6.443961 26 C 4.016940 4.261306 4.407431 11.296091 4.596867 27 C 4.356406 4.243059 5.178242 11.460656 4.643254 28 C 5.439305 4.802296 6.534184 12.774036 5.488064 29 C 6.144992 5.336699 7.200727 13.862403 6.208544 30 C 5.910111 5.347439 6.671910 13.735650 6.173683 31 C 4.916502 4.835597 5.337018 12.516799 5.422287 32 H 2.098778 2.148222 6.202849 9.332105 1.081120 33 H 3.233181 2.146327 6.078614 12.109580 3.142576 34 H 3.106029 4.809437 1.935221 8.113647 4.180332 35 H 5.073305 6.118821 3.319971 10.938967 6.122247 36 H 6.737491 8.823381 3.347071 7.723199 8.045927 37 H 6.656746 8.901196 4.060670 5.645107 7.850192 38 H 7.842347 10.073540 5.827564 3.489593 8.843339 39 H 6.506452 8.456836 4.883233 3.496015 7.277564 40 H 5.030559 7.035738 2.508140 5.660234 6.051241 41 H 4.116469 4.240117 4.926221 10.650311 4.386614 42 H 7.087015 6.049525 8.277958 14.862613 7.025527 43 H 6.715478 6.068192 7.429772 14.647722 6.970811 44 H 3.252932 3.987389 4.078644 10.928025 4.125235 45 H 2.492974 4.192047 2.738067 9.171739 3.735049 46 H 5.547423 6.778872 2.966393 9.594921 6.508426 47 H 6.585296 7.819519 3.475323 10.539146 7.648803 48 H 6.032760 6.808956 4.164155 11.286921 6.879574 11 12 13 14 15 11 C 0.000000 12 C 2.521042 0.000000 13 C 3.304214 1.554846 0.000000 14 C 4.747968 2.549983 1.563896 0.000000 15 C 5.799042 3.915121 2.550756 1.532712 0.000000 16 C 5.398332 2.952551 2.506473 1.501465 2.482335 17 C 7.137659 4.727221 4.784130 3.914337 4.698135 18 C 6.568146 4.327516 4.234281 3.664487 4.351995 19 C 10.185557 8.895014 8.874807 8.899076 9.234596 20 C 7.246378 5.296542 5.236887 4.919830 5.469865 21 C 8.214013 6.312677 6.467770 6.131483 6.770980 22 C 9.075048 7.393098 7.532200 7.326666 7.877660 23 C 9.076173 7.604342 7.574945 7.522398 7.908842 24 C 8.205873 6.783337 6.555504 6.576157 6.833093 25 C 7.248693 5.590851 5.304693 5.215756 5.526060 26 C 3.192941 2.500118 1.520118 2.536085 3.005472 27 C 3.500851 3.547439 2.527368 3.636800 3.698803 28 C 4.150455 4.680045 3.803498 4.791764 4.715207 29 C 4.516778 5.036800 4.343939 5.139630 5.155101 30 C 4.276719 4.361036 3.843159 4.427917 4.680399 31 C 3.629261 3.091711 2.556793 3.118167 3.632281 32 H 3.125214 4.440498 5.151448 6.562627 7.515772 33 H 1.080945 2.859057 3.493989 4.820759 5.812817 34 H 4.215567 2.626238 1.922128 2.517775 3.106168 35 H 4.911174 2.755235 2.171059 1.093861 2.160867 36 H 8.060512 5.681954 5.843305 4.953216 5.703698 37 H 8.455262 6.445358 6.749513 6.296534 7.060090 38 H 9.905130 8.244906 8.490492 8.261621 8.866127 39 H 8.461190 7.260507 6.909250 7.054742 7.166602 40 H 6.717133 5.128210 4.600602 4.585680 4.733291 41 H 3.746957 3.782692 2.716791 3.880177 3.849714 42 H 5.341422 6.080873 5.428136 6.194779 6.129343 43 H 4.970959 5.044766 4.692667 5.099605 5.392855 44 H 2.759487 1.091523 2.191612 2.837760 4.245268 45 H 3.315966 1.091674 2.183930 2.738333 4.175428 46 H 5.930471 4.199010 2.760116 2.162160 1.092034 47 H 6.775301 4.719130 3.508372 2.175931 1.093366 48 H 5.769865 4.235149 2.811244 2.171034 1.093144 16 17 18 19 20 16 C 0.000000 17 C 2.433634 0.000000 18 C 2.227339 1.371367 0.000000 19 C 7.729621 6.613137 5.696760 0.000000 20 C 3.589721 2.535798 1.466899 4.230018 0.000000 21 C 4.716730 3.035740 2.501020 3.718863 1.401921 22 C 5.971335 4.412444 3.771957 2.452439 2.423430 23 C 6.316118 5.207801 4.266519 1.430269 2.799755 24 C 5.530056 4.939491 3.758642 2.453998 2.423063 25 C 4.146254 3.757365 2.480684 3.721049 1.401716 26 C 3.851170 6.217845 5.724956 10.236065 6.720864 27 C 4.874814 7.224322 6.535312 10.467858 7.335952 28 C 6.136549 8.524946 7.894956 11.803546 8.721440 29 C 6.578729 8.975277 8.533818 12.851530 9.512993 30 C 5.862746 8.191972 7.935771 12.672101 9.053783 31 C 4.509458 6.818685 6.573768 11.431123 7.718561 32 H 6.666046 7.775837 6.865759 8.576093 6.905322 33 H 5.689263 7.582199 7.139142 11.118892 7.965396 34 H 2.466026 4.184191 3.161014 7.046488 3.747687 35 H 2.120668 4.266115 4.330422 9.788669 5.694060 36 H 3.493749 1.080797 2.212714 6.608640 2.938208 37 H 4.822524 2.751607 2.726200 4.587326 2.160639 38 H 6.864171 5.083695 4.650475 2.668769 3.409537 39 H 6.174368 5.879401 4.630967 2.671939 3.408867 40 H 3.759554 4.019141 2.676139 4.598950 2.149678 41 H 4.896719 7.126146 6.260614 9.701183 6.872756 42 H 7.647738 10.047546 9.614669 13.868619 10.586580 43 H 6.504452 8.748090 8.634461 13.565800 9.828222 44 H 3.392096 5.110284 4.979442 9.829096 6.086545 45 H 2.538526 3.849082 3.474669 8.072167 4.415877 46 H 2.756753 4.811121 4.180906 8.527939 5.061633 47 H 2.707316 4.540498 4.424981 9.426962 5.597019 48 H 3.435513 5.731013 5.403285 10.199691 6.510103 21 22 23 24 25 21 C 0.000000 22 C 1.385717 0.000000 23 C 2.411900 1.402018 0.000000 24 C 2.788945 2.426190 1.401155 0.000000 25 C 2.415521 2.790278 2.412675 1.386592 0.000000 26 C 7.976396 9.013723 8.977361 7.882987 6.678960 27 C 8.646554 9.546802 9.310636 8.106516 7.032658 28 C 10.032968 10.931978 10.672129 9.448282 8.400338 29 C 10.788605 11.788810 11.656576 10.486937 9.355784 30 C 10.266760 11.369553 11.400289 10.322564 9.099566 31 C 8.908966 10.037706 10.129256 9.101326 7.844320 32 H 7.634771 8.054139 7.794456 7.070059 6.596233 33 H 8.969668 9.913355 9.961695 9.064559 8.027653 34 H 5.058820 5.944557 5.795878 4.692852 3.513142 35 H 6.795413 8.063046 8.388610 7.528873 6.154834 36 H 2.941871 4.260935 5.275559 5.280685 4.281939 37 H 1.085940 2.137146 3.392377 3.874563 3.402931 38 H 2.151546 1.085305 2.155545 3.407081 3.875507 39 H 3.874241 3.407392 2.154972 1.085330 2.151546 40 H 3.395974 3.875030 3.398672 2.147734 1.084799 41 H 8.199459 8.983419 8.615576 7.361137 6.390822 42 H 11.867705 12.855664 12.694704 11.505803 10.397721 43 H 10.995060 12.150760 12.265032 11.232876 9.976405 44 H 7.025958 8.182463 8.511323 7.754201 6.525529 45 H 5.326000 6.433711 6.759976 6.067748 4.881044 46 H 6.427709 7.404580 7.265499 6.094143 4.867751 47 H 6.815855 7.960705 8.087565 7.097917 5.788273 48 H 7.825244 8.917210 8.897986 7.771197 6.494873 26 27 28 29 30 26 C 0.000000 27 C 1.394420 0.000000 28 C 2.409804 1.387900 0.000000 29 C 2.824645 2.429978 1.388308 0.000000 30 C 2.443616 2.789025 2.387743 1.391766 0.000000 31 C 1.396204 2.383273 2.729547 2.396942 1.386197 32 H 5.574284 5.488319 6.305873 7.116056 7.183574 33 H 2.986819 3.370321 3.742578 3.800420 3.453639 34 H 3.193984 3.607903 4.995286 5.875807 5.633364 35 H 2.757844 4.046990 5.009854 5.058822 4.097043 36 H 7.271783 8.299446 9.595460 10.015683 9.187789 37 H 8.268219 9.079601 10.451847 11.092353 10.445880 38 H 9.986421 10.562113 11.947622 12.775369 12.312199 39 H 8.118495 8.157460 9.445131 10.576923 10.554216 40 H 5.873885 6.116892 7.463102 8.465320 8.297232 41 H 2.145070 1.082981 2.150997 3.407461 3.871882 42 H 3.909050 3.405500 2.147394 1.084667 2.166757 43 H 3.411322 3.873505 3.386511 2.167047 1.085047 44 H 2.710226 3.935500 4.858790 4.907955 3.988485 45 H 3.451480 4.468045 5.683529 6.097841 5.398501 46 H 3.328189 3.692223 4.800919 5.505535 5.268022 47 H 4.014989 4.760062 5.698391 6.022178 5.451143 48 H 2.667411 3.215602 3.984373 4.303563 3.904623 31 32 33 34 35 31 C 0.000000 32 H 6.465563 0.000000 33 H 3.022148 4.157123 0.000000 34 H 4.431444 4.803909 4.799857 0.000000 35 H 2.815074 7.094352 4.786173 3.515690 0.000000 36 H 7.816690 8.569506 8.516277 5.221198 5.213650 37 H 9.065658 8.087214 9.152682 5.581808 6.807270 38 H 10.966532 8.789903 10.752192 6.963590 8.936534 39 H 9.409974 7.141820 9.335964 4.992116 8.069038 40 H 7.098923 6.279965 7.445735 2.752672 5.606073 41 H 3.370260 5.086254 3.906897 3.164128 4.531005 42 H 3.392319 7.888459 4.562024 6.930093 6.069732 43 H 2.136324 8.000158 4.031768 6.554585 4.565649 44 H 2.766713 5.159607 2.734061 3.625625 2.600232 45 H 4.082627 4.580164 3.813665 2.539351 3.034894 46 H 4.262238 7.238165 6.097556 2.667888 3.062760 47 H 4.443443 8.481908 6.763639 3.926514 2.527123 48 H 3.089752 7.764809 5.615099 3.761420 2.483758 36 37 38 39 40 36 H 0.000000 37 H 2.333678 0.000000 38 H 4.731964 2.467923 0.000000 39 H 6.294171 4.959802 4.299487 0.000000 40 H 4.744774 4.296636 4.960281 2.483498 0.000000 41 H 8.201131 8.744216 10.019506 7.310529 5.434354 42 H 11.084403 12.176890 13.846299 11.554352 9.487976 43 H 9.694713 11.090188 13.062316 11.516883 9.214522 44 H 5.998973 7.018772 8.981572 8.284432 6.101110 45 H 4.749546 5.401221 7.242103 6.662633 4.597190 46 H 5.827502 6.875109 8.438424 6.312021 3.966913 47 H 5.440404 7.022337 8.905689 7.500086 5.098637 48 H 6.736081 8.117338 9.916113 8.026428 5.637871 41 42 43 44 45 41 H 0.000000 42 H 4.292017 0.000000 43 H 4.956394 2.528119 0.000000 44 H 4.421342 5.902467 4.470858 0.000000 45 H 4.543424 7.152393 6.046638 1.775881 0.000000 46 H 3.532365 6.472687 6.102713 4.763258 4.385598 47 H 4.928723 6.949352 6.031974 4.946107 4.832273 48 H 3.570831 5.211738 4.605213 4.430999 4.733708 46 47 48 46 H 0.000000 47 H 1.777429 0.000000 48 H 1.772183 1.775048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343408 0.0739377 0.0660739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.8339220803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.7795577795 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000712 -0.000257 0.000380 Rot= 1.000000 0.000002 -0.000013 -0.000020 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245392 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000050608 -0.000026111 0.000026306 2 9 -0.000000284 0.000030651 -0.000008600 3 9 0.000059580 -0.000036425 -0.000048366 4 8 -0.000012748 -0.000020391 0.000144642 5 7 -0.000034398 -0.000147716 -0.000088648 6 7 0.000021827 0.000170879 0.000066027 7 7 0.000172670 -0.000048848 -0.000001552 8 7 -0.000198054 0.000093575 -0.000181068 9 7 -0.009858332 0.005842368 -0.008785440 10 6 0.000073378 -0.000042525 0.000030504 11 6 -0.000217079 0.000086937 0.000037781 12 6 0.000019490 0.000029867 -0.000072351 13 6 0.000021730 -0.000113812 0.000025924 14 6 0.000185840 0.000162129 -0.000011106 15 6 -0.000002729 -0.000071522 0.000069327 16 6 0.000138829 -0.000098565 0.000168181 17 6 -0.000020168 -0.000002505 -0.000017306 18 6 -0.000008837 0.000027888 -0.000067639 19 6 0.009623822 -0.005684478 0.008558350 20 6 -0.000043531 0.000002664 -0.000040788 21 6 -0.000001084 0.000032512 0.000036469 22 6 -0.000139748 0.000036434 0.000102717 23 6 0.000324900 -0.000198240 0.000302600 24 6 0.000052786 0.000015638 -0.000172121 25 6 0.000005046 -0.000052737 -0.000011249 26 6 0.000025622 -0.000030696 0.000055857 27 6 0.000029095 -0.000001874 0.000072534 28 6 0.000029586 0.000005159 0.000024761 29 6 -0.000089905 0.000023474 -0.000040555 30 6 0.000006342 0.000035676 -0.000018229 31 6 -0.000061232 0.000044680 -0.000042673 32 1 0.000001684 -0.000023538 0.000004942 33 1 -0.000031949 0.000014398 0.000007595 34 1 -0.000002441 0.000039980 -0.000140790 35 1 -0.000059522 -0.000105239 0.000012484 36 1 -0.000007223 0.000002813 0.000007372 37 1 0.000001412 0.000002004 0.000001768 38 1 -0.000003661 -0.000006621 -0.000001946 39 1 0.000000924 0.000012069 0.000000478 40 1 0.000012007 0.000021416 0.000004168 41 1 -0.000002377 -0.000018775 -0.000002660 42 1 -0.000004174 0.000003890 0.000000248 43 1 -0.000004986 -0.000002785 0.000003901 44 1 -0.000016794 -0.000026593 0.000023876 45 1 -0.000000590 -0.000006568 -0.000001011 46 1 0.000005146 0.000005845 -0.000009468 47 1 -0.000015476 0.000018556 -0.000024015 48 1 -0.000025001 0.000005060 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858332 RMS 0.001682210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439518 RMS 0.000896667 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 24 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00331781 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00001 0.00000 -0.00004 -0.00004 3.28632 R2 3.24396 -0.00007 0.00000 -0.00026 -0.00026 3.24371 R3 2.56616 0.00000 0.00000 0.00001 0.00001 2.56617 R4 2.53462 0.00008 0.00000 0.00028 0.00028 2.53490 R5 2.64695 -0.00002 0.00000 -0.00008 -0.00008 2.64688 R6 1.84252 -0.00014 0.00000 -0.00050 -0.00050 1.84203 R7 2.54854 0.00007 0.00000 0.00025 0.00025 2.54880 R8 2.54758 -0.00001 0.00000 -0.00004 -0.00004 2.54755 R9 2.71781 -0.00000 0.00000 -0.00001 -0.00001 2.71780 R10 2.49642 -0.00002 0.00000 -0.00008 -0.00008 2.49634 R11 2.56601 0.00002 0.00000 0.00006 0.00006 2.56608 R12 2.48990 0.00020 0.00000 0.00068 0.00068 2.49059 R13 2.46181 -0.00031 0.00000 -0.00108 -0.00108 2.46072 R14 2.59958 -0.00003 0.00000 -0.00012 -0.00012 2.59946 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04302 0.00000 0.00000 0.00001 0.00001 2.04303 R17 2.04269 0.00002 0.00000 0.00006 0.00006 2.04275 R18 2.93823 0.00000 0.00000 0.00001 0.00001 2.93824 R19 2.06268 -0.00001 0.00000 -0.00004 -0.00004 2.06264 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95533 -0.00004 0.00000 -0.00014 -0.00014 2.95520 R22 2.87261 0.00002 0.00000 0.00007 0.00007 2.87267 R23 2.89641 0.00001 0.00000 0.00003 0.00003 2.89644 R24 2.83736 -0.00006 0.00000 -0.00022 -0.00022 2.83713 R25 2.06710 -0.00002 0.00000 -0.00005 -0.00005 2.06705 R26 2.06364 -0.00000 0.00000 -0.00001 -0.00001 2.06364 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06574 0.00000 0.00000 0.00001 0.00001 2.06575 R29 2.59151 -0.00002 0.00000 -0.00007 -0.00007 2.59144 R30 2.04241 0.00001 0.00000 0.00003 0.00003 2.04244 R31 2.77204 -0.00003 0.00000 -0.00010 -0.00010 2.77194 R32 2.70282 -0.00036 0.00000 -0.00125 -0.00125 2.70156 R33 2.64925 0.00006 0.00000 0.00022 0.00022 2.64946 R34 2.64886 0.00004 0.00000 0.00014 0.00014 2.64900 R35 2.61863 0.00001 0.00000 0.00003 0.00003 2.61866 R36 2.05213 0.00000 0.00000 0.00000 0.00000 2.05213 R37 2.64943 0.00015 0.00000 0.00053 0.00053 2.64996 R38 2.05093 -0.00000 0.00000 -0.00000 -0.00000 2.05092 R39 2.64780 0.00016 0.00000 0.00054 0.00054 2.64834 R40 2.62028 -0.00001 0.00000 -0.00004 -0.00004 2.62024 R41 2.05098 -0.00000 0.00000 -0.00001 -0.00001 2.05096 R42 2.04997 -0.00000 0.00000 -0.00001 -0.00001 2.04997 R43 2.63507 0.00002 0.00000 0.00008 0.00008 2.63515 R44 2.63844 0.00013 0.00000 0.00044 0.00044 2.63888 R45 2.62275 0.00007 0.00000 0.00024 0.00024 2.62299 R46 2.04654 0.00001 0.00000 0.00003 0.00003 2.04656 R47 2.62352 0.00011 0.00000 0.00037 0.00037 2.62389 R48 2.63006 -0.00001 0.00000 -0.00002 -0.00002 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04973 R50 2.61953 0.00001 0.00000 0.00005 0.00005 2.61958 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05045 A1 1.56266 -0.00002 0.00000 -0.00007 -0.00007 1.56259 A2 1.86113 -0.00002 0.00000 -0.00007 -0.00007 1.86105 A3 1.91558 -0.00003 0.00000 -0.00011 -0.00011 1.91547 A4 2.10049 0.00003 0.00000 0.00010 0.00010 2.10058 A5 2.26128 0.00001 0.00000 0.00002 0.00002 2.26130 A6 1.78239 0.00009 0.00000 0.00031 0.00031 1.78270 A7 1.78326 0.00002 0.00000 0.00008 0.00008 1.78334 A8 1.96348 -0.00001 0.00000 -0.00002 -0.00002 1.96345 A9 2.01521 -0.00005 0.00000 -0.00017 -0.00017 2.01505 A10 2.11992 0.00001 0.00000 0.00002 0.00002 2.11994 A11 2.14802 0.00004 0.00000 0.00015 0.00015 2.14817 A12 1.92820 -0.00003 0.00000 -0.00011 -0.00011 1.92809 A13 2.14371 -0.00000 0.00000 -0.00001 -0.00001 2.14370 A14 2.21128 0.00003 0.00000 0.00012 0.00012 2.21139 A15 1.94132 -0.00001 0.00000 -0.00004 -0.00004 1.94128 A16 1.91252 0.00002 0.00000 0.00008 0.00008 1.91260 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93031 0.00001 0.00000 0.00004 0.00004 1.93035 A19 1.91960 -0.00002 0.00000 -0.00006 -0.00006 1.91954 A20 1.90005 -0.00001 0.00000 -0.00003 -0.00003 1.90002 A21 1.92174 -0.00001 0.00000 -0.00004 -0.00004 1.92170 A22 1.92898 -0.00002 0.00000 -0.00007 -0.00007 1.92892 A23 1.86838 0.00001 0.00000 0.00004 0.00004 1.86842 A24 1.91457 0.00001 0.00000 0.00003 0.00003 1.91460 A25 1.89867 0.00000 0.00000 0.00001 0.00001 1.89868 A26 1.93086 0.00001 0.00000 0.00002 0.00002 1.93087 A27 1.93583 0.00002 0.00000 0.00008 0.00008 1.93591 A28 1.91443 -0.00002 0.00000 -0.00007 -0.00007 1.91436 A29 1.88924 0.00007 0.00000 0.00024 0.00024 1.88948 A30 1.91621 -0.00000 0.00000 -0.00002 -0.00002 1.91619 A31 1.91250 -0.00004 0.00000 -0.00015 -0.00015 1.91235 A32 1.89498 -0.00002 0.00000 -0.00008 -0.00008 1.89490 A33 1.91613 0.00001 0.00000 0.00004 0.00004 1.91618 A34 1.93377 -0.00000 0.00000 -0.00001 -0.00001 1.93376 A35 1.92722 -0.00001 0.00000 -0.00005 -0.00005 1.92717 A36 1.89967 0.00001 0.00000 0.00004 0.00004 1.89971 A37 1.89172 0.00001 0.00000 0.00002 0.00002 1.89175 A38 1.89452 -0.00001 0.00000 -0.00004 -0.00004 1.89447 A39 1.98102 0.00006 0.00000 0.00020 0.00020 1.98122 A40 2.14710 0.00002 0.00000 0.00006 0.00006 2.14716 A41 2.15506 -0.00008 0.00000 -0.00026 -0.00026 2.15480 A42 1.92693 -0.00006 0.00000 -0.00020 -0.00020 1.92672 A43 2.11220 0.00003 0.00000 0.00009 0.00009 2.11229 A44 2.24361 0.00003 0.00000 0.00012 0.00012 2.24372 A45 1.99060 0.00003 0.00000 0.00010 0.00010 1.99069 A46 2.08320 -0.00002 0.00000 -0.00006 -0.00006 2.08314 A47 2.20929 -0.00001 0.00000 -0.00003 -0.00003 2.20925 A48 2.11742 -0.00001 0.00000 -0.00005 -0.00005 2.11737 A49 2.08907 -0.00002 0.00000 -0.00006 -0.00006 2.08901 A50 2.07670 0.00003 0.00000 0.00012 0.00012 2.07681 A51 2.10775 0.00001 0.00000 0.00003 0.00003 2.10777 A52 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A53 2.08030 -0.00001 0.00000 -0.00002 -0.00002 2.08028 A54 2.09101 -0.00003 0.00000 -0.00011 -0.00011 2.09090 A55 2.10484 0.00002 0.00000 0.00006 0.00006 2.10490 A56 2.08728 0.00002 0.00000 0.00005 0.00005 2.08734 A57 2.09378 -0.00001 0.00000 -0.00004 -0.00004 2.09374 A58 2.09704 0.00001 0.00000 0.00003 0.00003 2.09707 A59 2.09236 0.00000 0.00000 0.00001 0.00001 2.09237 A60 2.09211 -0.00002 0.00000 -0.00008 -0.00008 2.09203 A61 2.08758 0.00001 0.00000 0.00005 0.00005 2.08763 A62 2.10350 0.00001 0.00000 0.00003 0.00003 2.10353 A63 2.10637 0.00001 0.00000 0.00004 0.00004 2.10641 A64 2.07887 -0.00000 0.00000 -0.00002 -0.00002 2.07886 A65 2.09792 -0.00001 0.00000 -0.00002 -0.00002 2.09789 A66 2.09787 -0.00003 0.00000 -0.00011 -0.00011 2.09776 A67 2.13700 0.00004 0.00000 0.00015 0.00015 2.13715 A68 2.04736 -0.00001 0.00000 -0.00003 -0.00003 2.04733 A69 2.09474 -0.00001 0.00000 -0.00002 -0.00002 2.09472 A70 2.08446 0.00000 0.00000 0.00001 0.00001 2.08447 A71 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A72 2.07436 0.00000 0.00000 0.00001 0.00001 2.07437 A73 2.07677 0.00001 0.00000 0.00002 0.00002 2.07679 A74 2.13206 -0.00001 0.00000 -0.00003 -0.00003 2.13203 A75 2.06615 0.00001 0.00000 0.00004 0.00004 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A77 2.12205 -0.00001 0.00000 -0.00004 -0.00004 2.12201 A78 2.08173 0.00000 0.00000 0.00001 0.00001 2.08173 A79 2.12200 0.00001 0.00000 0.00002 0.00002 2.12202 A80 2.07946 -0.00001 0.00000 -0.00003 -0.00003 2.07943 A81 2.08524 0.00002 0.00000 0.00008 0.00008 2.08532 A82 2.05356 -0.00003 0.00000 -0.00012 -0.00012 2.05344 A83 2.14433 0.00001 0.00000 0.00003 0.00003 2.14437 A84 3.14040 -0.00005 0.00000 -0.00017 -0.00017 3.14023 A85 3.14475 0.00000 0.00000 0.00002 0.00002 3.14477 D1 -0.00094 -0.00000 0.00000 -0.00001 -0.00001 -0.00095 D2 -3.13949 0.00000 0.00000 0.00002 0.00002 -3.13947 D3 0.00822 0.00001 0.00000 0.00005 0.00005 0.00827 D4 -3.10361 -0.00001 0.00000 -0.00004 -0.00004 -3.10365 D5 1.19122 0.00001 0.00000 0.00004 0.00004 1.19126 D6 -0.92675 0.00002 0.00000 0.00007 0.00007 -0.92668 D7 -3.03077 0.00002 0.00000 0.00006 0.00006 -3.03071 D8 0.01353 -0.00008 0.00000 -0.00027 -0.00027 0.01326 D9 3.04996 -0.00006 0.00000 -0.00021 -0.00021 3.04975 D10 -0.01654 0.00009 0.00000 0.00032 0.00032 -0.01622 D11 3.12846 0.00003 0.00000 0.00012 0.00012 3.12858 D12 -3.04037 0.00007 0.00000 0.00025 0.00025 -3.04012 D13 0.10464 0.00001 0.00000 0.00004 0.00004 0.10468 D14 -1.58944 0.00002 0.00000 0.00006 0.00006 -1.58938 D15 2.55398 -0.00001 0.00000 -0.00002 -0.00002 2.55395 D16 0.50175 -0.00001 0.00000 -0.00003 -0.00003 0.50172 D17 1.42366 0.00004 0.00000 0.00012 0.00012 1.42378 D18 -0.71611 0.00001 0.00000 0.00004 0.00004 -0.71607 D19 -2.76834 0.00001 0.00000 0.00003 0.00003 -2.76830 D20 -0.00674 0.00004 0.00000 0.00015 0.00015 -0.00659 D21 3.12715 0.00004 0.00000 0.00014 0.00014 3.12729 D22 -0.00270 0.00001 0.00000 0.00003 0.00003 -0.00267 D23 -3.13646 0.00001 0.00000 0.00004 0.00004 -3.13642 D24 0.01135 -0.00006 0.00000 -0.00020 -0.00020 0.01114 D25 -3.13382 0.00000 0.00000 0.00001 0.00001 -3.13381 D26 -0.00670 -0.00001 0.00000 -0.00004 -0.00004 -0.00673 D27 3.13183 -0.00002 0.00000 -0.00006 -0.00006 3.13177 D28 0.01342 0.00002 0.00000 0.00008 0.00008 0.01349 D29 3.14080 0.00004 0.00000 0.00013 0.00013 3.14092 D30 0.88113 -0.00000 0.00000 -0.00001 -0.00001 0.88113 D31 3.00769 -0.00003 0.00000 -0.00009 -0.00009 3.00760 D32 -1.16130 -0.00001 0.00000 -0.00004 -0.00004 -1.16134 D33 3.01061 0.00003 0.00000 0.00010 0.00010 3.01071 D34 -1.14602 0.00000 0.00000 0.00001 0.00001 -1.14601 D35 0.96818 0.00002 0.00000 0.00006 0.00006 0.96825 D36 -1.17327 0.00001 0.00000 0.00005 0.00005 -1.17322 D37 0.95329 -0.00001 0.00000 -0.00003 -0.00003 0.95325 D38 3.06749 0.00000 0.00000 0.00001 0.00001 3.06750 D39 -1.02156 0.00002 0.00000 0.00005 0.00005 -1.02151 D40 1.09811 0.00001 0.00000 0.00003 0.00003 1.09815 D41 -3.12024 0.00001 0.00000 0.00004 0.00004 -3.12020 D42 3.13941 0.00003 0.00000 0.00012 0.00012 3.13953 D43 -1.02410 0.00003 0.00000 0.00010 0.00010 -1.02400 D44 1.04073 0.00003 0.00000 0.00011 0.00011 1.04084 D45 1.04472 0.00002 0.00000 0.00007 0.00007 1.04480 D46 -3.11879 0.00002 0.00000 0.00005 0.00005 -3.11874 D47 -1.05395 0.00002 0.00000 0.00006 0.00006 -1.05389 D48 -0.05187 0.00003 0.00000 0.00010 0.00010 -0.05177 D49 3.13794 0.00002 0.00000 0.00008 0.00008 3.13802 D50 2.02431 0.00003 0.00000 0.00009 0.00009 2.02440 D51 -1.06907 0.00002 0.00000 0.00007 0.00007 -1.06900 D52 -2.15469 0.00004 0.00000 0.00015 0.00015 -2.15454 D53 1.03511 0.00004 0.00000 0.00013 0.00013 1.03524 D54 0.99822 -0.00003 0.00000 -0.00012 -0.00012 0.99810 D55 3.09701 -0.00001 0.00000 -0.00005 -0.00005 3.09696 D56 -1.08658 -0.00004 0.00000 -0.00014 -0.00014 -1.08672 D57 -1.12041 -0.00002 0.00000 -0.00007 -0.00007 -1.12048 D58 0.97838 0.00000 0.00000 0.00001 0.00001 0.97839 D59 3.07797 -0.00003 0.00000 -0.00009 -0.00009 3.07789 D60 3.08301 0.00004 0.00000 0.00013 0.00013 3.08314 D61 -1.10138 0.00006 0.00000 0.00020 0.00020 -1.10118 D62 0.99821 0.00003 0.00000 0.00011 0.00011 0.99832 D63 2.33203 0.00004 0.00000 0.00013 0.00013 2.33217 D64 -0.80621 0.00005 0.00000 0.00016 0.00016 -0.80605 D65 -1.81973 0.00005 0.00000 0.00017 0.00017 -1.81956 D66 1.32521 0.00006 0.00000 0.00019 0.00019 1.32541 D67 0.27076 -0.00002 0.00000 -0.00007 -0.00007 0.27069 D68 -2.86748 -0.00001 0.00000 -0.00004 -0.00004 -2.86753 D69 -0.01383 -0.00002 0.00000 -0.00008 -0.00008 -0.01391 D70 -3.13999 -0.00004 0.00000 -0.00013 -0.00013 -3.14013 D71 3.09515 0.00001 0.00000 0.00002 0.00002 3.09517 D72 -0.03101 -0.00001 0.00000 -0.00004 -0.00004 -0.03105 D73 2.84416 0.00000 0.00000 0.00000 0.00000 2.84416 D74 -0.29801 0.00002 0.00000 0.00008 0.00008 -0.29793 D75 -0.31360 0.00002 0.00000 0.00006 0.00006 -0.31353 D76 2.82742 0.00004 0.00000 0.00014 0.00014 2.82756 D77 3.12747 0.00001 0.00000 0.00005 0.00005 3.12752 D78 -0.03828 0.00002 0.00000 0.00006 0.00006 -0.03822 D79 -0.01354 -0.00001 0.00000 -0.00003 -0.00003 -0.01357 D80 3.10389 -0.00001 0.00000 -0.00002 -0.00002 3.10387 D81 -3.13018 -0.00003 0.00000 -0.00011 -0.00011 -3.13029 D82 0.00389 -0.00000 0.00000 -0.00001 -0.00001 0.00389 D83 0.01085 -0.00001 0.00000 -0.00004 -0.00004 0.01081 D84 -3.13827 0.00002 0.00000 0.00007 0.00007 -3.13820 D85 0.00636 0.00002 0.00000 0.00006 0.00006 0.00643 D86 3.13702 0.00000 0.00000 0.00002 0.00002 3.13703 D87 -3.11127 0.00002 0.00000 0.00006 0.00006 -3.11121 D88 0.01938 0.00000 0.00000 0.00001 0.00001 0.01939 D89 -3.14107 -0.00002 0.00000 -0.00007 -0.00007 -3.14114 D90 0.00366 -0.00001 0.00000 -0.00004 -0.00004 0.00362 D91 0.01135 -0.00001 0.00000 -0.00002 -0.00002 0.01133 D92 -3.12711 0.00000 0.00000 0.00001 0.00001 -3.12710 D93 3.13842 0.00000 0.00000 0.00001 0.00001 3.13843 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00631 -0.00001 0.00000 -0.00002 -0.00002 -0.00633 D96 3.13757 -0.00001 0.00000 -0.00003 -0.00003 3.13754 D97 -0.00103 0.00002 0.00000 0.00006 0.00006 -0.00096 D98 -3.13501 -0.00001 0.00000 -0.00005 -0.00005 -3.13506 D99 3.13826 0.00002 0.00000 0.00007 0.00007 3.13833 D100 0.00427 -0.00001 0.00000 -0.00004 -0.00004 0.00423 D101 -3.09613 -0.00003 0.00000 -0.00009 -0.00009 -3.09623 D102 0.02968 0.00000 0.00000 0.00001 0.00001 0.02969 D103 -0.00033 -0.00002 0.00000 -0.00007 -0.00007 -0.00040 D104 3.12549 0.00001 0.00000 0.00003 0.00003 3.12552 D105 -0.03623 0.00002 0.00000 0.00008 0.00008 -0.03615 D106 3.09356 0.00001 0.00000 0.00005 0.00005 3.09361 D107 -3.13093 0.00002 0.00000 0.00006 0.00006 -3.13087 D108 -0.00114 0.00001 0.00000 0.00003 0.00003 -0.00111 D109 3.14058 0.00003 0.00000 0.00010 0.00010 3.14068 D110 0.00195 0.00001 0.00000 0.00004 0.00004 0.00199 D111 0.01494 -0.00000 0.00000 -0.00001 -0.00001 0.01493 D112 -3.12369 -0.00002 0.00000 -0.00006 -0.00006 -3.12375 D113 -3.14068 -0.00001 0.00000 -0.00003 -0.00003 -3.14071 D114 -0.00097 -0.00002 0.00000 -0.00005 -0.00005 -0.00102 D115 -0.00206 0.00001 0.00000 0.00003 0.00003 -0.00203 D116 3.13766 0.00000 0.00000 0.00001 0.00001 3.13766 D117 0.00057 -0.00002 0.00000 -0.00006 -0.00006 0.00051 D118 3.14158 -0.00001 0.00000 -0.00002 -0.00002 3.14156 D119 -3.13911 -0.00001 0.00000 -0.00004 -0.00004 -3.13915 D120 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D121 3.13102 0.00000 0.00000 0.00000 0.00000 3.13102 D122 0.00103 0.00001 0.00000 0.00003 0.00003 0.00106 D123 -0.01001 -0.00001 0.00000 -0.00004 -0.00004 -0.01004 D124 -3.14000 -0.00000 0.00000 -0.00001 -0.00001 -3.14000 Item Value Threshold Converged? Maximum Force 0.014440 0.000002 NO RMS Force 0.000897 0.000001 NO Maximum Displacement 0.032909 0.000006 NO RMS Displacement 0.003318 0.000004 NO Predicted change in Energy=-9.577974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994814 7.968670 6.681131 2 9 0 -2.066956 10.756505 2.806467 3 9 0 2.436149 9.548441 0.025442 4 8 0 1.047577 8.402390 4.459238 5 7 0 1.084505 11.120813 5.115482 6 7 0 2.045879 10.823931 6.013695 7 7 0 2.789769 12.363425 4.527944 8 7 0 -0.521272 7.365289 6.470196 9 7 0 3.796137 4.325966 11.936931 10 6 0 3.042020 11.597233 5.620299 11 6 0 1.549449 12.028540 4.233867 12 6 0 -0.159500 10.399112 5.117068 13 6 0 -0.094261 9.162737 4.176491 14 6 0 -1.385644 8.298359 4.351766 15 6 0 -1.351815 7.071528 3.433617 16 6 0 -1.510176 7.859507 5.782130 17 6 0 -2.199234 7.302712 8.048578 18 6 0 -0.882638 7.050505 7.759587 19 6 0 3.017151 4.787493 11.240483 20 6 0 0.118260 6.481126 8.668241 21 6 0 -0.079718 6.470738 10.056190 22 6 0 0.865956 5.914939 10.902975 23 6 0 2.039460 5.362295 10.370141 24 6 0 2.252547 5.378392 8.985087 25 6 0 1.298581 5.934043 8.146171 26 6 0 0.036108 9.645942 2.741089 27 6 0 1.183539 9.354100 2.004368 28 6 0 1.322299 9.842636 0.712589 29 6 0 0.347997 10.627843 0.110822 30 6 0 -0.802071 10.926201 0.835605 31 6 0 -0.937427 10.434849 2.124738 32 1 0 3.985866 11.613477 6.147297 33 1 0 0.955024 12.407211 3.414248 34 1 0 0.911141 8.011798 5.341836 35 1 0 -2.250450 8.919584 4.101444 36 1 0 -2.736478 7.109422 8.966275 37 1 0 -0.971587 6.921429 10.481295 38 1 0 0.711913 5.912114 11.977286 39 1 0 3.164086 4.952837 8.577746 40 1 0 1.455158 5.943956 7.072781 41 1 0 1.967423 8.757488 2.454320 42 1 0 0.493797 10.994439 -0.899551 43 1 0 -1.596159 11.535126 0.416121 44 1 0 -0.970003 11.066447 4.818522 45 1 0 -0.328888 10.076458 6.146125 46 1 0 -0.457631 6.479678 3.640204 47 1 0 -2.234043 6.444969 3.590280 48 1 0 -1.326386 7.380318 2.385298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862712 0.000000 3 F 8.734371 5.428764 0.000000 4 O 4.633125 4.239555 4.785406 0.000000 5 N 5.387775 3.923771 5.496162 2.796756 0.000000 6 N 5.831516 5.215963 6.135011 3.045785 1.348764 7 N 7.577037 5.397541 5.321814 4.327788 2.190253 8 N 2.554795 5.226127 7.419389 2.753328 4.303224 9 N 9.327901 12.613210 13.076979 8.949174 10.002753 10 C 7.122865 5.892887 5.988911 3.941179 2.076940 11 C 6.566733 4.090713 4.964672 3.667646 1.348104 12 C 4.048747 3.017448 5.778035 2.424184 1.438195 13 C 4.014004 2.882463 4.876777 1.400666 2.470882 14 C 2.850275 2.982385 5.906427 2.437813 3.827682 15 C 3.748421 3.805759 5.665636 2.929194 5.016079 16 C 1.739043 4.190128 7.180907 2.930335 4.220534 17 C 1.716496 6.279006 9.534190 4.963309 5.827855 18 C 2.543104 6.298448 8.779011 4.055321 5.237209 19 C 8.188486 11.515636 12.197595 7.932969 9.020072 20 C 3.981536 7.577231 9.459334 4.719173 5.923042 21 C 4.704530 8.653057 10.789705 6.027267 6.883983 22 C 6.078430 9.879077 11.575343 6.909569 7.787424 23 C 6.763571 10.157230 11.166645 6.720475 7.853911 24 C 6.289082 9.260538 9.884243 5.574929 7.022362 25 C 4.971850 7.943262 8.961259 4.444009 6.011114 26 C 5.246300 2.379182 3.625526 2.349793 2.985318 27 C 6.422629 3.629851 2.350096 2.636403 3.579121 28 C 7.600837 4.087363 1.341411 4.023327 4.590833 29 C 7.836744 3.621472 2.352186 4.934650 5.082527 30 C 6.908350 2.347984 3.611185 4.787644 4.681281 31 C 5.574550 1.357960 4.071090 3.677094 3.674685 32 H 7.893003 6.966506 6.644028 4.668422 3.118534 33 H 6.780443 3.496655 4.674431 4.139947 2.136769 34 H 4.129414 4.778135 5.740293 0.974760 3.122062 35 H 2.848351 2.254976 6.242873 3.357452 4.122573 36 H 2.454980 7.189764 10.613359 6.025298 6.746835 37 H 4.430734 8.649313 11.306578 6.521920 7.117183 38 H 6.783693 10.737511 12.611202 7.926865 8.622861 39 H 7.115085 9.713600 9.736086 5.774178 7.372642 40 H 4.904601 7.332623 7.976192 3.611181 5.546914 41 H 6.565971 4.516225 2.597067 2.234258 3.666965 42 H 8.876510 4.510947 2.592153 5.978462 6.045290 43 H 7.343446 2.557666 4.512101 5.757618 5.426012 44 H 4.143115 2.312517 6.072876 3.361087 2.076570 45 H 3.440373 3.825788 6.736987 2.746406 2.037298 46 H 4.231032 4.645030 5.554978 2.575517 5.108304 47 H 3.528994 4.385388 6.644570 3.918624 5.933172 48 H 4.645857 3.482021 4.942302 3.313843 5.220882 6 7 8 9 10 6 N 0.000000 7 N 2.265142 0.000000 8 N 4.331381 6.302118 0.000000 9 N 8.965025 10.977550 7.600177 0.000000 10 C 1.321005 1.357910 5.597207 9.661255 0.000000 11 C 2.205745 1.317961 5.570903 11.122700 2.082303 12 C 2.418286 3.592183 3.341544 9.951919 3.455209 13 C 3.273390 4.322679 2.945206 9.937503 4.224644 14 C 4.573388 5.830083 2.470932 10.008271 5.665330 15 C 5.681696 6.808410 3.161789 10.312414 6.676031 16 C 4.635402 6.351990 1.302159 8.861402 5.892306 17 C 5.878836 7.930689 2.304510 7.741110 7.197930 18 C 5.085578 7.221995 1.375574 6.838439 6.375911 19 C 8.043710 10.124457 6.474651 1.142307 8.829476 20 C 5.442636 7.673360 2.454007 5.371762 6.634220 21 C 6.309534 8.574335 3.722169 4.812431 7.463467 22 C 7.028192 9.269576 4.865947 3.489966 8.057939 23 C 6.986281 9.149319 5.077293 2.571910 7.901935 24 C 6.206914 8.303338 4.238692 3.493372 7.114707 25 C 5.386734 7.526762 2.858185 4.815969 6.441376 26 C 4.017062 4.261480 4.406619 11.269582 4.597053 27 C 4.356459 4.243164 5.177390 11.435191 4.643334 28 C 5.439507 4.802580 6.533456 12.749093 5.488322 29 C 6.145336 5.337176 7.200106 13.836913 6.209010 30 C 5.910491 5.347924 6.671399 13.709342 6.174190 31 C 4.916857 4.835989 5.336515 12.490165 5.422738 32 H 2.098757 2.148343 6.202069 9.309333 1.081127 33 H 3.233244 2.146747 6.077767 12.083649 3.142973 34 H 3.105981 4.809191 1.934677 8.087264 4.180136 35 H 5.073626 6.119293 3.319168 10.911342 6.122660 36 H 6.736931 8.822853 3.347091 7.697239 8.045312 37 H 6.655379 8.899747 4.060629 5.620186 7.848660 38 H 7.840269 10.071226 5.827564 3.468420 8.840886 39 H 6.503421 8.453273 4.882985 3.475137 7.273884 40 H 5.028396 7.033275 2.507902 5.635426 6.048750 41 H 4.116491 4.240159 4.925351 10.625559 4.386609 42 H 7.087384 6.050067 8.277335 14.837427 7.026041 43 H 6.715882 6.068734 7.429317 14.621146 6.971373 44 H 3.253121 3.987790 4.077740 10.900547 4.125640 45 H 2.493145 4.192225 2.737238 9.144257 3.735274 46 H 5.547392 6.778803 2.966009 9.569153 6.508280 47 H 6.585286 7.819592 3.474837 10.512841 7.648768 48 H 6.032902 6.809186 4.163511 11.260684 6.879722 11 12 13 14 15 11 C 0.000000 12 C 2.521029 0.000000 13 C 3.304225 1.554852 0.000000 14 C 4.747939 2.549957 1.563822 0.000000 15 C 5.799113 3.915155 2.550777 1.532729 0.000000 16 C 5.398079 2.952325 2.506251 1.501346 2.482238 17 C 7.137093 4.726728 4.783687 3.914034 4.697811 18 C 6.567084 4.326547 4.233395 3.663795 4.351389 19 C 10.182317 8.892558 8.872633 8.897483 9.233192 20 C 7.244707 5.295149 5.235649 4.918945 5.469094 21 C 8.212356 6.311372 6.466678 6.130750 6.770351 22 C 9.073052 7.391623 7.530988 7.325894 7.877025 23 C 9.073742 7.602613 7.573468 7.521479 7.908071 24 C 8.203225 6.781384 6.553729 6.574976 6.832054 25 C 7.246513 5.589124 5.303096 5.214649 5.525092 26 C 3.193018 2.500161 1.520153 2.536068 3.005584 27 C 3.501026 3.547492 2.527353 3.636697 3.698772 28 C 4.150804 4.680260 3.803620 4.791801 4.715286 29 C 4.517182 5.037099 4.344168 5.139807 5.155357 30 C 4.277030 4.361381 3.843478 4.428262 4.680854 31 C 3.629439 3.092003 2.557126 3.118517 3.632742 32 H 3.125639 4.440734 5.151470 6.562550 7.515598 33 H 1.080976 2.859060 3.494085 4.820823 5.813038 34 H 4.215359 2.626035 1.921854 2.517454 3.105862 35 H 4.911454 2.755461 2.171153 1.093833 2.160752 36 H 8.059937 5.681485 5.842897 4.952981 5.703423 37 H 8.453908 6.444276 6.748608 6.295912 7.059523 38 H 9.903164 8.243488 8.489338 8.260899 8.865523 39 H 8.458245 7.258404 6.907323 7.053471 7.165492 40 H 6.714945 5.126436 4.598885 4.584462 4.732234 41 H 3.747168 3.782718 2.716734 3.879969 3.849523 42 H 5.341886 6.081193 5.428366 6.194956 6.129589 43 H 4.971267 5.045138 4.693007 5.100028 5.393394 44 H 2.759544 1.091504 2.191629 2.837769 4.245365 45 H 3.315947 1.091676 2.183894 2.738265 4.175367 46 H 5.930487 4.199044 2.760154 2.162205 1.092031 47 H 6.775344 4.719116 3.508358 2.175936 1.093364 48 H 5.770061 4.235245 2.811320 2.171015 1.093147 16 17 18 19 20 16 C 0.000000 17 C 2.433436 0.000000 18 C 2.226797 1.371331 0.000000 19 C 7.728362 6.612507 5.696158 0.000000 20 C 3.589064 2.535698 1.466848 4.229467 0.000000 21 C 4.716193 3.035627 2.501039 3.718395 1.402036 22 C 5.970796 4.412356 3.771999 2.452078 2.423562 23 C 6.315523 5.207821 4.266580 1.429606 2.799867 24 C 5.529282 4.939475 3.758617 2.453689 2.423137 25 C 4.145506 3.757325 2.480656 3.720595 1.401790 26 C 3.851009 6.217469 5.724134 10.233809 6.719669 27 C 4.874566 7.223837 6.534385 10.465269 7.334576 28 C 6.136445 8.524620 7.894171 11.800998 8.720199 29 C 6.578771 8.975124 8.533195 12.849258 9.511964 30 C 5.862946 8.191991 7.935304 12.670110 9.052950 31 C 4.509650 6.818675 6.573303 11.429266 7.717761 32 H 6.665742 7.775155 6.864585 8.571639 6.903228 33 H 5.689085 7.581707 7.138157 11.115863 7.963862 34 H 2.465731 4.183741 3.160261 7.044534 3.746544 35 H 2.120488 4.265766 4.329708 9.787117 5.693198 36 H 3.493598 1.080815 2.212756 6.608148 2.938216 37 H 4.822056 2.751473 2.726218 4.586946 2.160740 38 H 6.863671 5.083629 4.650539 2.668665 3.409688 39 H 6.173566 5.879381 4.630936 2.671909 3.408945 40 H 3.758766 4.019077 2.676088 4.598583 2.149731 41 H 4.896365 7.125527 6.259593 9.698426 6.871248 42 H 7.647782 10.047402 9.614045 13.866287 10.585541 43 H 6.504738 8.748225 8.634086 13.563922 9.827494 44 H 3.391871 5.109793 4.978483 9.826711 6.085214 45 H 2.538268 3.848531 3.473657 8.069796 4.414457 46 H 2.756742 4.810855 4.180405 8.526537 5.060910 47 H 2.707233 4.540193 4.424487 9.425915 5.596457 48 H 3.435384 5.730674 5.402654 10.198204 6.509295 21 22 23 24 25 21 C 0.000000 22 C 1.385733 0.000000 23 C 2.412079 1.402298 0.000000 24 C 2.789255 2.426687 1.401442 0.000000 25 C 2.415765 2.790609 2.412849 1.386571 0.000000 26 C 7.975340 9.012514 8.975828 7.881123 6.677345 27 C 8.645312 9.545359 9.308773 8.104287 7.030772 28 C 10.031861 10.930646 10.670337 9.446114 8.398560 29 C 10.787715 11.787718 11.655070 10.485067 9.354261 30 C 10.266067 11.368685 11.399067 10.320995 9.098283 31 C 8.908298 10.036893 10.128146 9.099895 7.843127 32 H 7.632574 8.051313 7.790904 7.066380 6.593403 33 H 8.968155 9.911537 9.959482 9.062125 8.025648 34 H 5.057846 5.943494 5.794551 4.691213 3.511619 35 H 6.794698 8.062301 8.387740 7.527748 6.153770 36 H 2.941803 4.260883 5.275687 5.280833 4.282031 37 H 1.085940 2.137147 3.392588 3.874873 3.403145 38 H 2.151592 1.085302 2.155829 3.407589 3.875835 39 H 3.874543 3.407892 2.155254 1.085323 2.151541 40 H 3.396185 3.875357 3.398871 2.147698 1.084795 41 H 8.198076 8.981820 8.613522 7.358703 6.388768 42 H 11.866805 12.854550 12.693151 11.503880 10.396171 43 H 10.994478 12.150005 12.263934 11.231433 9.975235 44 H 7.024694 8.181036 8.509682 7.752359 6.523902 45 H 5.324651 6.432225 6.758307 6.065916 4.879389 46 H 6.427112 7.403962 7.264713 6.093084 4.866799 47 H 6.815407 7.960303 8.087121 7.097255 5.787627 48 H 7.824583 8.916530 8.897137 7.770051 6.493829 26 27 28 29 30 26 C 0.000000 27 C 1.394462 0.000000 28 C 2.409935 1.388026 0.000000 29 C 2.824838 2.430240 1.388502 0.000000 30 C 2.443865 2.789293 2.387927 1.391756 0.000000 31 C 1.396436 2.383485 2.729696 2.396960 1.386222 32 H 5.574409 5.488322 6.306071 7.116501 7.184063 33 H 2.986999 3.370678 3.743114 3.800955 3.454009 34 H 3.193743 3.607584 4.995093 5.875741 5.633379 35 H 2.757990 4.047074 5.010080 5.059164 4.097563 36 H 7.271459 8.298991 9.595180 10.015604 9.187901 37 H 8.267358 9.078587 10.450980 11.091687 10.445395 38 H 9.985265 10.560719 11.946337 12.774329 12.311388 39 H 8.116406 8.154936 9.442617 10.574727 10.552356 40 H 5.872134 6.114872 7.461193 8.463656 8.295795 41 H 2.145125 1.082994 2.151129 3.407748 3.872164 42 H 3.909243 3.405760 2.147571 1.084668 2.166725 43 H 3.411567 3.873774 3.386711 2.167051 1.085049 44 H 2.710318 3.935649 4.859120 4.908353 3.988922 45 H 3.451498 4.468040 5.683697 6.098121 5.398851 46 H 3.328275 3.692114 4.800893 5.505711 5.268395 47 H 4.015089 4.760045 5.698493 6.022458 5.451626 48 H 2.667588 3.215688 3.984533 4.303861 3.905092 31 32 33 34 35 31 C 0.000000 32 H 6.465985 0.000000 33 H 3.022320 4.157592 0.000000 34 H 4.431490 4.803623 4.799706 0.000000 35 H 2.815569 7.094661 4.786528 3.515438 0.000000 36 H 7.816757 8.568725 8.515795 5.220725 5.213395 37 H 9.065172 8.085493 9.151436 5.581004 6.806659 38 H 10.965772 8.787097 10.750395 6.962583 8.935846 39 H 9.408303 7.137684 9.333239 4.990402 8.067809 40 H 7.097585 6.277298 7.443700 2.751017 5.604885 41 H 3.370507 5.086145 3.907287 3.163785 4.530976 42 H 3.392324 7.888969 4.562622 6.930024 6.070080 43 H 2.136331 8.000720 4.032101 6.554621 4.566264 44 H 2.767029 5.159992 2.734110 3.625389 2.600532 45 H 4.082930 4.580342 3.813659 2.539168 3.035041 46 H 4.262655 7.237823 6.097730 2.667673 3.062692 47 H 4.443892 8.481691 6.763836 3.926205 2.526911 48 H 3.090201 7.764811 5.615445 3.761171 2.483624 36 37 38 39 40 36 H 0.000000 37 H 2.333552 0.000000 38 H 4.731927 2.467970 0.000000 39 H 6.294320 4.960105 4.300027 0.000000 40 H 4.744834 4.296803 4.960604 2.483479 0.000000 41 H 8.200511 8.743067 10.017951 7.307785 5.432178 42 H 11.084339 12.176223 13.845235 11.552080 9.486289 43 H 9.694964 11.089816 13.061623 11.515145 9.213188 44 H 5.998528 7.017705 8.980194 8.282432 6.099427 45 H 4.749004 5.400090 7.240681 6.660716 4.595551 46 H 5.827243 6.874577 8.437825 6.310894 3.965897 47 H 5.440153 7.021887 8.905305 7.499404 5.097944 48 H 6.735800 8.116749 9.915468 8.025173 5.636721 41 42 43 44 45 41 H 0.000000 42 H 4.292315 0.000000 43 H 4.956676 2.528092 0.000000 44 H 4.421449 5.902902 4.471338 0.000000 45 H 4.543364 7.152695 6.047035 1.775848 0.000000 46 H 3.532086 6.472841 6.103156 4.763340 4.385549 47 H 4.928536 6.949631 6.032568 4.946154 4.832150 48 H 3.570790 5.212022 4.605742 4.431155 4.733708 46 47 48 46 H 0.000000 47 H 1.777453 0.000000 48 H 1.772196 1.775021 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344451 0.0740156 0.0661407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8111563400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7568051263 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000109 0.000127 -0.000194 Rot= 1.000000 0.000005 0.000019 0.000006 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156470 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000059558 0.000027839 -0.000045841 2 9 0.000027452 0.000002408 0.000010971 3 9 -0.000054640 -0.000001875 0.000019529 4 8 0.000056871 0.000082023 -0.000096160 5 7 0.000137877 -0.000072439 -0.000015820 6 7 -0.000094445 0.000054738 0.000089581 7 7 -0.000122509 -0.000086652 -0.000088758 8 7 0.000189954 -0.000120395 0.000163563 9 7 0.035433077 -0.020991089 0.031697413 10 6 -0.000077600 0.000004238 -0.000099882 11 6 0.000134893 0.000120911 0.000133211 12 6 0.000026042 0.000010261 -0.000046663 13 6 -0.000000047 -0.000077108 -0.000019348 14 6 0.000124359 0.000158129 -0.000073342 15 6 0.000001613 -0.000050876 0.000055423 16 6 -0.000270253 0.000116597 -0.000178371 17 6 0.000023290 -0.000021929 0.000005066 18 6 0.000005786 -0.000026564 0.000060557 19 6 -0.034478807 0.020446671 -0.030861662 20 6 0.000080963 -0.000067416 0.000111137 21 6 -0.000033976 0.000065042 -0.000140501 22 6 0.000450083 -0.000233961 -0.000239592 23 6 -0.001148854 0.000675206 -0.001026408 24 6 -0.000097742 0.000021904 0.000568466 25 6 -0.000149496 0.000029339 -0.000033845 26 6 -0.000052132 0.000059493 -0.000038338 27 6 0.000002637 0.000049685 -0.000031723 28 6 -0.000015358 0.000035742 -0.000001729 29 6 0.000052097 -0.000074484 0.000018832 30 6 0.000023663 0.000005359 0.000021050 31 6 0.000037444 -0.000035462 0.000031751 32 1 -0.000004374 -0.000016344 -0.000002950 33 1 0.000001731 0.000014483 0.000022494 34 1 -0.000029064 -0.000066999 0.000087977 35 1 -0.000060997 -0.000066891 -0.000011092 36 1 0.000010760 0.000001999 -0.000006982 37 1 -0.000009928 0.000009580 -0.000014798 38 1 -0.000014859 -0.000003073 0.000015225 39 1 0.000017638 0.000005205 -0.000014060 40 1 -0.000003367 0.000024611 -0.000003944 41 1 -0.000009685 -0.000010824 -0.000006452 42 1 0.000002591 0.000000053 0.000000715 43 1 -0.000003283 -0.000003487 0.000004113 44 1 -0.000020933 -0.000012693 0.000013123 45 1 0.000001021 -0.000002634 -0.000002148 46 1 0.000004941 0.000004240 -0.000007397 47 1 -0.000014517 0.000017324 -0.000018310 48 1 -0.000020358 0.000000112 -0.000004081 ------------------------------------------------------------------- Cartesian Forces: Max 0.035433077 RMS 0.006046227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051969872 RMS 0.003224657 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315946 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00000 0.00000 0.00000 0.00000 3.28632 R2 3.24371 0.00010 0.00000 0.00009 0.00009 3.24380 R3 2.56617 -0.00002 0.00000 -0.00002 -0.00002 2.56616 R4 2.53490 -0.00006 0.00000 -0.00005 -0.00005 2.53485 R5 2.64688 0.00001 0.00000 0.00001 0.00001 2.64689 R6 1.84203 0.00011 0.00000 0.00011 0.00011 1.84214 R7 2.54880 -0.00010 0.00000 -0.00009 -0.00009 2.54870 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R9 2.71780 -0.00001 0.00000 -0.00001 -0.00001 2.71779 R10 2.49634 -0.00001 0.00000 -0.00001 -0.00001 2.49633 R11 2.56608 -0.00003 0.00000 -0.00003 -0.00003 2.56605 R12 2.49059 -0.00020 0.00000 -0.00020 -0.00020 2.49039 R13 2.46072 0.00033 0.00000 0.00032 0.00032 2.46104 R14 2.59946 0.00005 0.00000 0.00005 0.00005 2.59951 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 -0.00001 0.00000 -0.00000 -0.00000 2.04303 R17 2.04275 -0.00001 0.00000 -0.00001 -0.00001 2.04274 R18 2.93824 0.00001 0.00000 0.00001 0.00001 2.93825 R19 2.06264 0.00000 0.00000 0.00000 0.00000 2.06265 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95520 0.00000 0.00000 0.00000 0.00000 2.95520 R22 2.87267 -0.00002 0.00000 -0.00002 -0.00002 2.87265 R23 2.89644 0.00000 0.00000 0.00000 0.00000 2.89644 R24 2.83713 0.00007 0.00000 0.00007 0.00007 2.83720 R25 2.06705 0.00001 0.00000 0.00001 0.00001 2.06706 R26 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.59144 0.00002 0.00000 0.00002 0.00002 2.59146 R30 2.04244 -0.00001 0.00000 -0.00001 -0.00001 2.04243 R31 2.77194 0.00007 0.00000 0.00007 0.00007 2.77201 R32 2.70156 0.00138 0.00000 0.00133 0.00133 2.70289 R33 2.64946 -0.00016 0.00000 -0.00016 -0.00016 2.64931 R34 2.64900 -0.00014 0.00000 -0.00014 -0.00014 2.64886 R35 2.61866 0.00011 0.00000 0.00011 0.00011 2.61876 R36 2.05213 0.00001 0.00000 0.00001 0.00001 2.05214 R37 2.64996 -0.00042 0.00000 -0.00040 -0.00040 2.64956 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64834 -0.00043 0.00000 -0.00042 -0.00042 2.64792 R40 2.62024 0.00012 0.00000 0.00011 0.00011 2.62035 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04997 0.00000 0.00000 0.00000 0.00000 2.04997 R43 2.63515 -0.00002 0.00000 -0.00002 -0.00002 2.63513 R44 2.63888 -0.00010 0.00000 -0.00010 -0.00010 2.63878 R45 2.62299 -0.00005 0.00000 -0.00005 -0.00005 2.62294 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62389 -0.00009 0.00000 -0.00009 -0.00009 2.62380 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61958 -0.00002 0.00000 -0.00002 -0.00002 2.61956 R51 2.05045 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00002 0.00000 0.00002 0.00002 1.56260 A2 1.86105 -0.00000 0.00000 -0.00000 -0.00000 1.86105 A3 1.91547 0.00004 0.00000 0.00004 0.00004 1.91551 A4 2.10058 -0.00002 0.00000 -0.00002 -0.00002 2.10056 A5 2.26130 -0.00001 0.00000 -0.00001 -0.00001 2.26129 A6 1.78270 -0.00009 0.00000 -0.00009 -0.00009 1.78261 A7 1.78334 -0.00003 0.00000 -0.00003 -0.00003 1.78331 A8 1.96345 0.00002 0.00000 0.00002 0.00002 1.96347 A9 2.01505 0.00006 0.00000 0.00006 0.00006 2.01510 A10 2.11994 -0.00004 0.00000 -0.00004 -0.00004 2.11990 A11 2.14817 -0.00002 0.00000 -0.00002 -0.00002 2.14815 A12 1.92809 0.00003 0.00000 0.00003 0.00003 1.92812 A13 2.14370 -0.00001 0.00000 -0.00001 -0.00001 2.14369 A14 2.21139 -0.00002 0.00000 -0.00002 -0.00002 2.21138 A15 1.94128 -0.00000 0.00000 -0.00000 -0.00000 1.94128 A16 1.91260 0.00001 0.00000 0.00001 0.00001 1.91262 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93035 0.00001 0.00000 0.00001 0.00001 1.93036 A19 1.91954 -0.00001 0.00000 -0.00001 -0.00001 1.91953 A20 1.90002 -0.00001 0.00000 -0.00000 -0.00000 1.90002 A21 1.92170 -0.00001 0.00000 -0.00001 -0.00001 1.92169 A22 1.92892 0.00001 0.00000 0.00001 0.00001 1.92893 A23 1.86842 0.00000 0.00000 0.00000 0.00000 1.86843 A24 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A25 1.89868 0.00000 0.00000 0.00000 0.00000 1.89869 A26 1.93087 -0.00001 0.00000 -0.00001 -0.00001 1.93087 A27 1.93591 -0.00000 0.00000 -0.00000 -0.00000 1.93591 A28 1.91436 0.00003 0.00000 0.00003 0.00003 1.91439 A29 1.88948 0.00004 0.00000 0.00004 0.00004 1.88952 A30 1.91619 -0.00002 0.00000 -0.00002 -0.00002 1.91617 A31 1.91235 -0.00002 0.00000 -0.00002 -0.00002 1.91232 A32 1.89490 -0.00003 0.00000 -0.00003 -0.00003 1.89487 A33 1.91618 0.00001 0.00000 0.00001 0.00001 1.91619 A34 1.93376 -0.00001 0.00000 -0.00001 -0.00001 1.93375 A35 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92716 A36 1.89971 0.00001 0.00000 0.00001 0.00001 1.89973 A37 1.89175 0.00000 0.00000 0.00000 0.00000 1.89175 A38 1.89447 -0.00001 0.00000 -0.00001 -0.00001 1.89446 A39 1.98122 -0.00006 0.00000 -0.00006 -0.00006 1.98117 A40 2.14716 -0.00001 0.00000 -0.00001 -0.00001 2.14715 A41 2.15480 0.00007 0.00000 0.00006 0.00006 2.15487 A42 1.92672 0.00007 0.00000 0.00007 0.00007 1.92679 A43 2.11229 -0.00003 0.00000 -0.00003 -0.00003 2.11226 A44 2.24372 -0.00004 0.00000 -0.00004 -0.00004 2.24368 A45 1.99069 -0.00005 0.00000 -0.00005 -0.00005 1.99064 A46 2.08314 0.00003 0.00000 0.00003 0.00003 2.08317 A47 2.20925 0.00002 0.00000 0.00002 0.00002 2.20927 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08901 0.00006 0.00000 0.00005 0.00005 2.08906 A50 2.07681 -0.00010 0.00000 -0.00009 -0.00009 2.07672 A51 2.10777 -0.00003 0.00000 -0.00003 -0.00003 2.10775 A52 2.09489 -0.00001 0.00000 -0.00001 -0.00001 2.09488 A53 2.08028 0.00003 0.00000 0.00003 0.00003 2.08031 A54 2.09090 0.00010 0.00000 0.00009 0.00009 2.09099 A55 2.10490 -0.00006 0.00000 -0.00006 -0.00006 2.10484 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09374 0.00002 0.00000 0.00001 0.00001 2.09376 A58 2.09707 0.00002 0.00000 0.00002 0.00002 2.09709 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08763 -0.00004 0.00000 -0.00004 -0.00004 2.08759 A62 2.10353 -0.00006 0.00000 -0.00005 -0.00005 2.10347 A63 2.10641 -0.00003 0.00000 -0.00003 -0.00003 2.10639 A64 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A65 2.09789 0.00003 0.00000 0.00003 0.00003 2.09792 A66 2.09776 0.00002 0.00000 0.00002 0.00002 2.09778 A67 2.13715 -0.00003 0.00000 -0.00003 -0.00003 2.13712 A68 2.04733 0.00001 0.00000 0.00001 0.00001 2.04734 A69 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07679 -0.00001 0.00000 -0.00001 -0.00001 2.07678 A74 2.13203 0.00000 0.00000 0.00000 0.00000 2.13203 A75 2.06618 -0.00001 0.00000 -0.00001 -0.00001 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09499 A77 2.12201 0.00001 0.00000 0.00001 0.00001 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12202 0.00001 0.00000 0.00001 0.00001 2.12203 A80 2.07943 -0.00001 0.00000 -0.00001 -0.00001 2.07943 A81 2.08532 -0.00002 0.00000 -0.00002 -0.00002 2.08530 A82 2.05344 0.00002 0.00000 0.00002 0.00002 2.05346 A83 2.14437 -0.00001 0.00000 -0.00001 -0.00001 2.14436 A84 3.14023 -0.00003 0.00000 -0.00003 -0.00003 3.14020 A85 3.14477 -0.00000 0.00000 -0.00000 -0.00000 3.14476 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D2 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D3 0.00827 0.00001 0.00000 0.00001 0.00001 0.00828 D4 -3.10365 -0.00001 0.00000 -0.00001 -0.00001 -3.10366 D5 1.19126 0.00002 0.00000 0.00002 0.00002 1.19128 D6 -0.92668 0.00001 0.00000 0.00001 0.00001 -0.92667 D7 -3.03071 0.00002 0.00000 0.00002 0.00002 -3.03069 D8 0.01326 -0.00006 0.00000 -0.00006 -0.00006 0.01320 D9 3.04975 -0.00005 0.00000 -0.00005 -0.00005 3.04970 D10 -0.01622 0.00007 0.00000 0.00007 0.00007 -0.01615 D11 3.12858 0.00003 0.00000 0.00003 0.00003 3.12861 D12 -3.04012 0.00006 0.00000 0.00006 0.00006 -3.04006 D13 0.10468 0.00001 0.00000 0.00001 0.00001 0.10470 D14 -1.58938 0.00001 0.00000 0.00001 0.00001 -1.58937 D15 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 D16 0.50172 -0.00001 0.00000 -0.00001 -0.00001 0.50171 D17 1.42378 0.00003 0.00000 0.00003 0.00003 1.42381 D18 -0.71607 0.00001 0.00000 0.00001 0.00001 -0.71605 D19 -2.76830 0.00001 0.00000 0.00001 0.00001 -2.76829 D20 -0.00659 0.00004 0.00000 0.00003 0.00003 -0.00655 D21 3.12729 0.00003 0.00000 0.00003 0.00003 3.12733 D22 -0.00267 0.00001 0.00000 0.00001 0.00001 -0.00267 D23 -3.13642 0.00001 0.00000 0.00001 0.00001 -3.13641 D24 0.01114 -0.00005 0.00000 -0.00004 -0.00004 0.01110 D25 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D26 -0.00673 -0.00001 0.00000 -0.00001 -0.00001 -0.00674 D27 3.13177 -0.00001 0.00000 -0.00001 -0.00001 3.13176 D28 0.01349 0.00002 0.00000 0.00002 0.00002 0.01351 D29 3.14092 0.00004 0.00000 0.00003 0.00003 3.14096 D30 0.88113 -0.00001 0.00000 -0.00001 -0.00001 0.88112 D31 3.00760 -0.00000 0.00000 -0.00000 -0.00000 3.00760 D32 -1.16134 -0.00001 0.00000 -0.00001 -0.00001 -1.16135 D33 3.01071 0.00001 0.00000 0.00001 0.00001 3.01072 D34 -1.14601 0.00002 0.00000 0.00002 0.00002 -1.14599 D35 0.96825 0.00001 0.00000 0.00001 0.00001 0.96825 D36 -1.17322 0.00000 0.00000 0.00000 0.00000 -1.17322 D37 0.95325 0.00001 0.00000 0.00001 0.00001 0.95326 D38 3.06750 -0.00000 0.00000 -0.00000 -0.00000 3.06750 D39 -1.02151 0.00002 0.00000 0.00002 0.00002 -1.02149 D40 1.09815 0.00002 0.00000 0.00002 0.00002 1.09816 D41 -3.12020 0.00003 0.00000 0.00003 0.00003 -3.12017 D42 3.13953 0.00002 0.00000 0.00002 0.00002 3.13955 D43 -1.02400 0.00002 0.00000 0.00002 0.00002 -1.02398 D44 1.04084 0.00003 0.00000 0.00003 0.00003 1.04087 D45 1.04480 0.00002 0.00000 0.00002 0.00002 1.04482 D46 -3.11874 0.00002 0.00000 0.00002 0.00002 -3.11872 D47 -1.05389 0.00003 0.00000 0.00003 0.00003 -1.05387 D48 -0.05177 0.00003 0.00000 0.00003 0.00003 -0.05173 D49 3.13802 0.00003 0.00000 0.00003 0.00003 3.13804 D50 2.02440 0.00003 0.00000 0.00003 0.00003 2.02443 D51 -1.06900 0.00002 0.00000 0.00002 0.00002 -1.06898 D52 -2.15454 0.00003 0.00000 0.00003 0.00003 -2.15452 D53 1.03524 0.00002 0.00000 0.00002 0.00002 1.03526 D54 0.99810 -0.00001 0.00000 -0.00001 -0.00001 0.99809 D55 3.09696 0.00001 0.00000 0.00001 0.00001 3.09697 D56 -1.08672 -0.00001 0.00000 -0.00001 -0.00001 -1.08674 D57 -1.12048 -0.00003 0.00000 -0.00003 -0.00003 -1.12051 D58 0.97839 -0.00002 0.00000 -0.00002 -0.00002 0.97837 D59 3.07789 -0.00004 0.00000 -0.00004 -0.00004 3.07785 D60 3.08314 0.00003 0.00000 0.00003 0.00003 3.08316 D61 -1.10118 0.00004 0.00000 0.00004 0.00004 -1.10114 D62 0.99832 0.00002 0.00000 0.00002 0.00002 0.99834 D63 2.33217 0.00004 0.00000 0.00003 0.00003 2.33220 D64 -0.80605 0.00004 0.00000 0.00004 0.00004 -0.80601 D65 -1.81956 0.00004 0.00000 0.00004 0.00004 -1.81952 D66 1.32541 0.00005 0.00000 0.00004 0.00004 1.32545 D67 0.27069 -0.00002 0.00000 -0.00002 -0.00002 0.27067 D68 -2.86753 -0.00001 0.00000 -0.00001 -0.00001 -2.86754 D69 -0.01391 -0.00002 0.00000 -0.00002 -0.00002 -0.01393 D70 -3.14013 -0.00004 0.00000 -0.00004 -0.00004 -3.14017 D71 3.09517 0.00001 0.00000 0.00001 0.00001 3.09518 D72 -0.03105 -0.00001 0.00000 -0.00001 -0.00001 -0.03106 D73 2.84416 -0.00001 0.00000 -0.00000 -0.00000 2.84416 D74 -0.29793 0.00002 0.00000 0.00002 0.00002 -0.29791 D75 -0.31353 0.00001 0.00000 0.00001 0.00001 -0.31352 D76 2.82756 0.00003 0.00000 0.00003 0.00003 2.82759 D77 3.12752 0.00001 0.00000 0.00001 0.00001 3.12754 D78 -0.03822 0.00002 0.00000 0.00002 0.00002 -0.03820 D79 -0.01357 -0.00001 0.00000 -0.00001 -0.00001 -0.01358 D80 3.10387 -0.00000 0.00000 -0.00000 -0.00000 3.10387 D81 -3.13029 -0.00003 0.00000 -0.00003 -0.00003 -3.13032 D82 0.00389 -0.00000 0.00000 -0.00000 -0.00000 0.00388 D83 0.01081 -0.00001 0.00000 -0.00001 -0.00001 0.01080 D84 -3.13820 0.00002 0.00000 0.00002 0.00002 -3.13818 D85 0.00643 0.00002 0.00000 0.00002 0.00002 0.00645 D86 3.13703 0.00000 0.00000 0.00000 0.00000 3.13704 D87 -3.11121 0.00002 0.00000 0.00002 0.00002 -3.11120 D88 0.01939 0.00000 0.00000 0.00000 0.00000 0.01940 D89 -3.14114 -0.00002 0.00000 -0.00002 -0.00002 -3.14116 D90 0.00362 -0.00001 0.00000 -0.00001 -0.00001 0.00361 D91 0.01133 -0.00001 0.00000 -0.00001 -0.00001 0.01132 D92 -3.12710 0.00000 0.00000 0.00000 0.00000 -3.12710 D93 3.13843 0.00000 0.00000 0.00000 0.00000 3.13844 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00633 -0.00001 0.00000 -0.00000 -0.00000 -0.00634 D96 3.13754 -0.00001 0.00000 -0.00001 -0.00001 3.13753 D97 -0.00096 0.00002 0.00000 0.00002 0.00002 -0.00095 D98 -3.13506 -0.00001 0.00000 -0.00001 -0.00001 -3.13507 D99 3.13833 0.00002 0.00000 0.00002 0.00002 3.13835 D100 0.00423 -0.00001 0.00000 -0.00001 -0.00001 0.00422 D101 -3.09623 -0.00002 0.00000 -0.00002 -0.00002 -3.09625 D102 0.02969 0.00000 0.00000 0.00000 0.00000 0.02970 D103 -0.00040 -0.00002 0.00000 -0.00002 -0.00002 -0.00041 D104 3.12552 0.00001 0.00000 0.00001 0.00001 3.12553 D105 -0.03615 0.00002 0.00000 0.00002 0.00002 -0.03613 D106 3.09361 0.00002 0.00000 0.00002 0.00002 3.09362 D107 -3.13087 0.00001 0.00000 0.00001 0.00001 -3.13085 D108 -0.00111 0.00001 0.00000 0.00001 0.00001 -0.00110 D109 3.14068 0.00003 0.00000 0.00002 0.00002 3.14070 D110 0.00199 0.00001 0.00000 0.00001 0.00001 0.00200 D111 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01493 D112 -3.12375 -0.00002 0.00000 -0.00002 -0.00002 -3.12377 D113 -3.14071 -0.00001 0.00000 -0.00001 -0.00001 -3.14072 D114 -0.00102 -0.00001 0.00000 -0.00001 -0.00001 -0.00103 D115 -0.00203 0.00001 0.00000 0.00001 0.00001 -0.00202 D116 3.13766 0.00000 0.00000 0.00000 0.00000 3.13766 D117 0.00051 -0.00002 0.00000 -0.00002 -0.00002 0.00049 D118 3.14156 -0.00001 0.00000 -0.00001 -0.00001 3.14155 D119 -3.13915 -0.00001 0.00000 -0.00001 -0.00001 -3.13916 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13102 0.00000 0.00000 0.00000 0.00000 3.13102 D122 0.00106 0.00001 0.00000 0.00001 0.00001 0.00107 D123 -0.01004 -0.00001 0.00000 -0.00001 -0.00001 -0.01005 D124 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.032588 0.000006 NO RMS Displacement 0.003159 0.000004 NO Predicted change in Energy=-7.488585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995302 7.969012 6.680425 2 9 0 -2.066958 10.756964 2.806093 3 9 0 2.435939 9.548651 0.024980 4 8 0 1.047315 8.402608 4.458741 5 7 0 1.084388 11.120992 5.115085 6 7 0 2.045663 10.823990 6.013292 7 7 0 2.789665 12.363467 4.527544 8 7 0 -0.521681 7.365473 6.469834 9 7 0 3.813382 4.315159 11.953914 10 6 0 3.041840 11.597219 5.619860 11 6 0 1.549401 12.028734 4.233527 12 6 0 -0.159665 10.399380 5.116603 13 6 0 -0.094475 9.163033 4.175980 14 6 0 -1.385921 8.298732 4.351177 15 6 0 -1.352125 7.071915 3.433004 16 6 0 -1.510589 7.859823 5.781549 17 6 0 -2.199869 7.302959 8.047973 18 6 0 -0.883227 7.050683 7.759200 19 6 0 3.016486 4.787354 11.241171 20 6 0 0.117541 6.481259 8.668031 21 6 0 -0.080587 6.470857 10.055876 22 6 0 0.865039 5.915002 10.902770 23 6 0 2.038456 5.362426 10.370234 24 6 0 2.251710 5.378521 8.985429 25 6 0 1.297895 5.934169 8.146240 26 6 0 0.035963 9.646274 2.740606 27 6 0 1.183360 9.354375 2.003877 28 6 0 1.322149 9.842924 0.712134 29 6 0 0.347941 10.628199 0.110409 30 6 0 -0.802094 10.926635 0.835213 31 6 0 -0.937480 10.435252 2.124320 32 1 0 3.985696 11.613356 6.146838 33 1 0 0.955001 12.407489 3.413937 34 1 0 0.910811 8.011960 5.341366 35 1 0 -2.250707 8.919986 4.100827 36 1 0 -2.737236 7.109688 8.965595 37 1 0 -0.972502 6.921558 10.480879 38 1 0 0.710840 5.912178 11.977067 39 1 0 3.163328 4.952958 8.578252 40 1 0 1.454691 5.944061 7.072880 41 1 0 1.967193 8.757678 2.453800 42 1 0 0.493765 10.994807 -0.899956 43 1 0 -1.596138 11.535637 0.415760 44 1 0 -0.970124 11.066777 4.818069 45 1 0 -0.329102 10.076687 6.145638 46 1 0 -0.457987 6.480002 3.639612 47 1 0 -2.234407 6.445419 3.589612 48 1 0 -1.326638 7.380729 2.384692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862608 0.000000 3 F 8.734335 5.428692 0.000000 4 O 4.633210 4.239450 4.785388 0.000000 5 N 5.387870 3.923639 5.496191 2.796743 0.000000 6 N 5.831577 5.215771 6.135038 3.045721 1.348716 7 N 7.577069 5.397317 5.321785 4.327692 2.190187 8 N 2.554879 5.226192 7.419564 2.753523 4.303338 9 N 9.355133 12.639537 13.099094 8.974185 10.026782 10 C 7.122904 5.892633 5.988859 3.941048 2.076826 11 C 6.566809 4.090601 4.964739 3.667643 1.348102 12 C 4.048836 3.017298 5.778021 2.424186 1.438191 13 C 4.014066 2.882342 4.876731 1.400672 2.470878 14 C 2.850302 2.982281 5.906344 2.437826 3.827680 15 C 3.748408 3.805731 5.665535 2.929196 5.016076 16 C 1.739044 4.190025 7.180899 2.930411 4.220581 17 C 1.716545 6.278943 9.534268 4.963468 5.827997 18 C 2.543216 6.298493 8.779230 4.055579 5.237392 19 C 8.189319 11.516431 12.198768 7.934044 9.020914 20 C 3.981681 7.577336 9.459715 4.719554 5.923288 21 C 4.704647 8.653077 10.790023 6.027581 6.884209 22 C 6.078600 9.879139 11.575727 6.909914 7.787666 23 C 6.763704 10.157347 11.167218 6.720924 7.854165 24 C 6.289262 9.260817 9.885018 5.575533 7.022689 25 C 4.971995 7.943473 8.961836 4.444505 6.011374 26 C 5.246328 2.379117 3.625472 2.349793 2.985320 27 C 6.422660 3.629790 2.350049 2.636424 3.579154 28 C 7.600818 4.087319 1.341383 4.023321 4.590857 29 C 7.836688 3.621468 2.352118 4.934610 5.082518 30 C 6.908271 2.347986 3.611119 4.787587 4.681228 31 C 5.574501 1.357952 4.071026 3.677033 3.674624 32 H 7.893053 6.966247 6.643937 4.668260 3.118416 33 H 6.780481 3.496562 4.674522 4.139953 2.136755 34 H 4.129484 4.778050 5.740331 0.974816 3.122084 35 H 2.848351 2.254903 6.242789 3.357489 4.122622 36 H 2.455002 7.189671 10.613430 6.025462 6.746984 37 H 4.430838 8.649307 11.306853 6.522217 7.117428 38 H 6.783839 10.737545 12.611594 7.927211 8.623113 39 H 7.115269 9.713918 9.736938 5.774770 7.372934 40 H 4.904782 7.332906 7.976767 3.611665 5.547134 41 H 6.566027 4.516152 2.597024 2.234287 3.667019 42 H 8.876442 4.510950 2.592087 5.978424 6.045286 43 H 7.343331 2.557673 4.512036 5.757553 5.425939 44 H 4.143171 2.312375 6.072864 3.361096 2.076578 45 H 3.440481 3.825635 6.736968 2.746395 2.037294 46 H 4.231036 4.644992 5.554907 2.575523 5.108300 47 H 3.528941 4.385357 6.644456 3.918631 5.933165 48 H 4.645841 3.482042 4.942178 3.313845 5.220887 6 7 8 9 10 6 N 0.000000 7 N 2.265166 0.000000 8 N 4.331400 6.302177 0.000000 9 N 8.987808 10.998829 7.627079 0.000000 10 C 1.321000 1.357896 5.597214 9.682144 0.000000 11 C 2.205731 1.317857 5.571037 11.145817 2.082186 12 C 2.418226 3.592098 3.341688 9.977559 3.455100 13 C 3.273329 4.322573 2.945418 9.963407 4.224514 14 C 4.573328 5.829982 2.471151 10.035100 5.665213 15 C 5.681630 6.808301 3.161985 10.338669 6.675900 16 C 4.635398 6.351970 1.302327 8.888611 5.892273 17 C 5.878955 7.930801 2.304505 7.768044 7.198048 18 C 5.085709 7.222147 1.375600 6.865628 6.376042 19 C 8.044513 10.125301 6.475414 1.168766 8.830291 20 C 5.442849 7.673608 2.454081 5.398912 6.634449 21 C 6.309769 8.574593 3.722177 4.838654 7.463737 22 C 7.028444 9.269865 4.865982 3.515271 8.058237 23 C 6.986535 9.149640 5.077364 2.599072 7.902245 24 C 6.207188 8.303710 4.238855 3.518731 7.115023 25 C 5.386926 7.527032 2.858291 4.842237 6.441589 26 C 4.017012 4.261356 4.406831 11.294899 4.596910 27 C 4.356460 4.243082 5.177612 11.459231 4.643234 28 C 5.439508 4.802510 6.533650 12.772629 5.488229 29 C 6.145293 5.337064 7.200271 13.861183 6.208876 30 C 5.910395 5.347759 6.671541 13.734619 6.174007 31 C 4.916743 4.835815 5.336658 12.515876 5.422541 32 H 2.098728 2.148317 6.202038 9.328210 1.081124 33 H 3.233212 2.146637 6.077912 12.107327 3.142854 34 H 3.105944 4.809159 1.934791 8.112771 4.180062 35 H 5.073613 6.119232 3.319372 10.938400 6.122588 36 H 6.737080 8.822988 3.347078 7.723344 8.045470 37 H 6.655646 8.900026 4.060639 5.645161 7.848964 38 H 7.840552 10.071546 5.827589 3.489524 8.841229 39 H 6.503631 8.453609 4.883130 3.496349 7.274135 40 H 5.028487 7.033467 2.508012 5.660499 6.048842 41 H 4.116526 4.240116 4.925571 10.648782 4.386546 42 H 7.087353 6.049971 8.277500 14.861344 7.025923 43 H 6.715767 6.068554 7.429437 14.646748 6.971176 44 H 3.253071 3.987708 4.077876 10.926416 4.125541 45 H 2.493087 4.192171 2.737310 9.170139 3.735198 46 H 5.547329 6.778704 2.966188 9.594726 6.508155 47 H 6.585219 7.819482 3.474997 10.539227 7.648642 48 H 6.032843 6.809071 4.163721 11.286609 6.879585 11 12 13 14 15 11 C 0.000000 12 C 2.521016 0.000000 13 C 3.304222 1.554855 0.000000 14 C 4.747933 2.549961 1.563823 0.000000 15 C 5.799116 3.915161 2.550779 1.532731 0.000000 16 C 5.398123 2.952372 2.506309 1.501382 2.482252 17 C 7.137224 4.726858 4.783815 3.914125 4.697871 18 C 6.567271 4.326735 4.233630 3.664008 4.351585 19 C 10.183173 8.893431 8.873644 8.898482 9.234254 20 C 7.244967 5.295391 5.235971 4.919232 5.469397 21 C 8.212588 6.311574 6.466929 6.130956 6.770562 22 C 9.073306 7.391847 7.531273 7.326142 7.877288 23 C 9.074030 7.602847 7.573822 7.521789 7.908448 24 C 8.203605 6.781708 6.554228 6.575430 6.832615 25 C 7.246814 5.589391 5.303510 5.215029 5.525546 26 C 3.193027 2.500159 1.520143 2.536053 3.005583 27 C 3.501074 3.547508 2.527352 3.636676 3.698745 28 C 4.150858 4.680252 3.803591 4.791744 4.715227 29 C 4.517201 5.037062 4.344113 5.139729 5.155291 30 C 4.276995 4.361309 3.843403 4.428175 4.680803 31 C 3.629395 3.091931 2.557051 3.118446 3.632715 32 H 3.125513 4.440623 5.151325 6.562423 7.515444 33 H 1.080969 2.859030 3.494081 4.820811 5.813049 34 H 4.215398 2.626063 1.921898 2.517477 3.105867 35 H 4.911491 2.755516 2.171188 1.093840 2.160742 36 H 8.060071 5.681610 5.843015 4.953053 5.703466 37 H 8.454150 6.444487 6.748843 6.296092 7.059693 38 H 9.903427 8.243709 8.489614 8.261129 8.865767 39 H 8.458606 7.258706 6.907822 7.053938 7.166092 40 H 6.715217 5.126698 4.599317 4.584891 4.732755 41 H 3.747237 3.782753 2.716743 3.879954 3.849481 42 H 5.341912 6.081158 5.428311 6.194872 6.129514 43 H 4.971208 5.045043 4.692920 5.099926 5.393340 44 H 2.759539 1.091506 2.191638 2.837772 4.245380 45 H 3.315936 1.091675 2.183888 2.738263 4.175358 46 H 5.930495 4.199050 2.760161 2.162213 1.092030 47 H 6.775340 4.719116 3.508356 2.175931 1.093364 48 H 5.770073 4.235259 2.811325 2.171015 1.093148 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.226970 1.371342 0.000000 19 C 7.729292 6.613255 5.696889 0.000000 20 C 3.589294 2.535755 1.466886 4.230159 0.000000 21 C 4.716355 3.035692 2.501029 3.719001 1.401954 22 C 5.971000 4.412476 3.772033 2.452515 2.423521 23 C 6.315754 5.207875 4.266607 1.430308 2.799856 24 C 5.529611 4.939518 3.758668 2.454126 2.423107 25 C 4.145780 3.757338 2.480664 3.721201 1.401716 26 C 3.851047 6.217573 5.724360 10.234854 6.719996 27 C 4.874614 7.223963 6.534641 10.466405 7.334966 28 C 6.136453 8.524703 7.894393 11.802127 8.720561 29 C 6.578744 8.975159 8.533371 12.850310 9.512261 30 C 5.862895 8.191991 7.935439 12.671081 9.053185 31 C 4.509613 6.818691 6.573441 11.430204 7.717985 32 H 6.665702 7.775284 6.864700 8.572392 6.903438 33 H 5.689111 7.581802 7.138331 11.116734 7.964111 34 H 2.465782 4.183865 3.160466 7.045541 3.746869 35 H 2.120506 4.265832 4.329895 9.788079 5.693448 36 H 3.493639 1.080809 2.212740 6.608842 2.938234 37 H 4.822197 2.751532 2.726202 4.587472 2.160665 38 H 6.863856 5.083727 4.650553 2.668853 3.409629 39 H 6.173890 5.879420 4.630973 2.672101 3.408898 40 H 3.759065 4.019107 2.676100 4.599112 2.149666 41 H 4.896429 7.125684 6.259872 9.699607 6.871679 42 H 7.647750 10.047430 9.614220 13.867356 10.585842 43 H 6.504661 8.748184 8.634186 13.564850 9.827686 44 H 3.391895 5.109880 4.978636 9.827535 6.085409 45 H 2.538298 3.848663 3.473807 8.070592 4.414641 46 H 2.756768 4.810931 4.180611 8.527644 5.061248 47 H 2.707219 4.540215 4.424647 9.426951 5.596721 48 H 3.435405 5.730736 5.402859 10.199291 6.509612 21 22 23 24 25 21 C 0.000000 22 C 1.385789 0.000000 23 C 2.412008 1.402085 0.000000 24 C 2.789025 2.426286 1.401221 0.000000 25 C 2.415565 2.790374 2.412772 1.386631 0.000000 26 C 7.975590 9.012806 8.976222 7.881692 6.677805 27 C 8.645631 9.545728 9.309285 8.104990 7.031327 28 C 10.032149 10.930992 10.670842 9.446819 8.399101 29 C 10.787931 11.787989 11.655480 10.485678 9.354727 30 C 10.266214 11.368883 11.399376 10.321497 9.098670 31 C 8.908438 10.037077 10.128418 9.100344 7.843479 32 H 7.632858 8.051623 7.791209 7.066645 6.593561 33 H 8.968355 9.911766 9.959762 9.062525 8.025967 34 H 5.058109 5.943781 5.794922 4.691716 3.512032 35 H 6.794870 8.062520 8.388004 7.528152 6.154108 36 H 2.941871 4.261021 5.275715 5.280806 4.281993 37 H 1.085943 2.137219 3.392492 3.874645 3.402966 38 H 2.151617 1.085311 2.155621 3.407193 3.875610 39 H 3.874322 3.407499 2.155041 1.085332 2.151570 40 H 3.396006 3.875125 3.398768 2.147771 1.084797 41 H 8.198445 8.982240 8.614101 7.359472 6.389369 42 H 11.867024 12.854828 12.693580 11.504516 10.396651 43 H 10.994577 12.150157 12.264190 11.231885 9.975580 44 H 7.024840 8.181210 8.509859 7.752635 6.524132 45 H 5.324822 6.432409 6.758461 6.066115 4.879547 46 H 6.427360 7.404261 7.265155 6.093724 4.867314 47 H 6.815582 7.960539 8.087463 7.097771 5.788038 48 H 7.824805 8.916807 8.897544 7.770658 6.494316 26 27 28 29 30 26 C 0.000000 27 C 1.394452 0.000000 28 C 2.409906 1.387999 0.000000 29 C 2.824791 2.430180 1.388456 0.000000 30 C 2.443806 2.789230 2.387883 1.391756 0.000000 31 C 1.396383 2.383436 2.729660 2.396951 1.386212 32 H 5.574245 5.488187 6.305943 7.116338 7.183862 33 H 2.987024 3.370744 3.743198 3.801012 3.454002 34 H 3.193790 3.607658 4.995140 5.875751 5.633364 35 H 2.757999 4.047063 5.010026 5.059091 4.097482 36 H 7.271547 8.299110 9.595249 10.015616 9.187871 37 H 8.267582 9.078872 10.451229 11.091862 10.445504 38 H 9.985547 10.561085 11.946681 12.774589 12.311566 39 H 8.117003 8.155683 9.443385 10.575403 10.552917 40 H 5.872629 6.115444 7.461755 8.464162 8.296241 41 H 2.145113 1.082992 2.151103 3.407684 3.872099 42 H 3.909197 3.405702 2.147531 1.084668 2.166728 43 H 3.411503 3.873710 3.386667 2.167055 1.085048 44 H 2.710330 3.935669 4.859118 4.908331 3.988862 45 H 3.451488 4.468049 5.683682 6.098078 5.398773 46 H 3.328285 3.692110 4.800860 5.505665 5.268360 47 H 4.015080 4.760012 5.698422 6.022377 5.451562 48 H 2.667593 3.215648 3.984461 4.303794 3.905059 31 32 33 34 35 31 C 0.000000 32 H 6.465774 0.000000 33 H 3.022302 4.157464 0.000000 34 H 4.431468 4.803515 4.799751 0.000000 35 H 2.815524 7.094584 4.786550 3.515486 0.000000 36 H 7.816747 8.568911 8.515881 5.220859 5.213430 37 H 9.065282 8.085827 9.151632 5.581257 6.806804 38 H 10.965937 8.787473 10.750623 6.962873 8.936041 39 H 9.408795 7.137854 9.333643 4.990868 8.068236 40 H 7.097994 6.277295 7.444021 2.751391 5.605284 41 H 3.370450 5.086037 3.907366 3.163870 4.530974 42 H 3.392317 7.888820 4.562684 6.930037 6.069996 43 H 2.136318 8.000510 4.032059 6.554593 4.566159 44 H 2.766978 5.159895 2.734082 3.625419 2.600585 45 H 4.082853 4.580265 3.813627 2.539160 3.035091 46 H 4.262632 7.237667 6.097751 2.667671 3.062693 47 H 4.443857 8.481547 6.763835 3.926205 2.526873 48 H 3.090203 7.764648 5.615473 3.761190 2.483613 36 37 38 39 40 36 H 0.000000 37 H 2.333616 0.000000 38 H 4.732042 2.468009 0.000000 39 H 6.294297 4.959886 4.299622 0.000000 40 H 4.744820 4.296653 4.960382 2.483520 0.000000 41 H 8.200670 8.743405 10.018378 7.308594 5.432770 42 H 11.084342 12.176400 13.845504 11.552789 9.486808 43 H 9.694886 11.089872 13.061748 11.515662 9.213605 44 H 5.998601 7.017853 8.980356 8.282704 6.099682 45 H 4.749142 5.400288 7.240868 6.660876 4.595681 46 H 5.827313 6.874782 8.438112 6.311573 3.966471 47 H 5.440154 7.022013 8.905516 7.499968 5.098427 48 H 6.735839 8.116926 9.915725 8.025837 5.637278 41 42 43 44 45 41 H 0.000000 42 H 4.292251 0.000000 43 H 4.956611 2.528103 0.000000 44 H 4.421485 5.902878 4.471247 0.000000 45 H 4.543393 7.152654 6.046935 1.775846 0.000000 46 H 3.532061 6.472788 6.103119 4.763355 4.385535 47 H 4.928494 6.949538 6.032499 4.946156 4.832138 48 H 3.570726 5.211943 4.605712 4.431182 4.733707 46 47 48 46 H 0.000000 47 H 1.777460 0.000000 48 H 1.772199 1.775016 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343125 0.0739569 0.0660842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9059609525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8515921861 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000280 0.000411 Rot= 1.000000 0.000002 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245447 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026373 -0.000000115 -0.000002547 2 9 0.000014608 0.000006401 0.000012270 3 9 -0.000036053 -0.000007011 0.000010354 4 8 0.000037470 0.000050648 -0.000038870 5 7 0.000067791 -0.000082853 -0.000028581 6 7 -0.000064265 0.000061706 0.000083638 7 7 -0.000044620 -0.000067505 -0.000061572 8 7 0.000083196 -0.000068079 0.000067121 9 7 -0.009855394 0.005835902 -0.008792702 10 6 -0.000017301 -0.000000682 -0.000056485 11 6 0.000042221 0.000103984 0.000087772 12 6 0.000023626 0.000012537 -0.000049625 13 6 0.000005317 -0.000070599 -0.000010737 14 6 0.000127012 0.000145477 -0.000053551 15 6 -0.000000940 -0.000055560 0.000057251 16 6 -0.000127498 0.000049143 -0.000075717 17 6 -0.000007688 -0.000006257 0.000003160 18 6 0.000034364 -0.000020236 0.000026415 19 6 0.009593515 -0.005664559 0.008546627 20 6 -0.000040547 -0.000001076 -0.000006699 21 6 0.000048681 0.000000009 0.000049271 22 6 -0.000135454 0.000043828 0.000041710 23 6 0.000302677 -0.000183742 0.000277782 24 6 0.000021996 0.000025020 -0.000137413 25 6 0.000030750 -0.000059348 0.000021648 26 6 -0.000033606 0.000038727 -0.000018713 27 6 0.000008960 0.000033929 -0.000009082 28 6 0.000002648 0.000024650 0.000000230 29 6 0.000019623 -0.000049867 0.000004422 30 6 0.000018553 0.000011859 0.000010123 31 6 0.000019185 -0.000017434 0.000015425 32 1 -0.000001295 -0.000014589 -0.000001825 33 1 -0.000005404 0.000014668 0.000018271 34 1 -0.000015076 -0.000037508 0.000032935 35 1 -0.000055057 -0.000066357 -0.000007273 36 1 0.000002473 0.000003155 -0.000000779 37 1 0.000005109 -0.000000716 0.000003135 38 1 -0.000001798 -0.000006992 -0.000007127 39 1 -0.000000204 0.000011224 0.000003770 40 1 0.000014541 0.000015696 0.000003975 41 1 -0.000007303 -0.000011290 -0.000006838 42 1 0.000001472 0.000000727 0.000000723 43 1 -0.000002912 -0.000003009 0.000003070 44 1 -0.000019514 -0.000014351 0.000013221 45 1 0.000001381 -0.000000927 0.000000175 46 1 0.000004732 0.000004353 -0.000008194 47 1 -0.000013785 0.000015243 -0.000019711 48 1 -0.000019817 0.000001776 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855394 RMS 0.001679352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439328 RMS 0.000896126 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315717 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00002 0.00000 0.00005 0.00005 3.28637 R2 3.24380 0.00002 0.00000 0.00008 0.00008 3.24388 R3 2.56616 -0.00000 0.00000 -0.00001 -0.00001 2.56614 R4 2.53485 -0.00003 0.00000 -0.00012 -0.00012 2.53473 R5 2.64689 0.00001 0.00000 0.00003 0.00003 2.64692 R6 1.84214 0.00005 0.00000 0.00016 0.00016 1.84230 R7 2.54870 -0.00004 0.00000 -0.00012 -0.00012 2.54858 R8 2.54754 0.00000 0.00000 0.00001 0.00001 2.54756 R9 2.71779 -0.00001 0.00000 -0.00003 -0.00003 2.71776 R10 2.49633 0.00000 0.00000 0.00002 0.00002 2.49634 R11 2.56605 -0.00001 0.00000 -0.00003 -0.00003 2.56602 R12 2.49039 -0.00009 0.00000 -0.00031 -0.00031 2.49008 R13 2.46104 0.00013 0.00000 0.00046 0.00046 2.46151 R14 2.59951 0.00002 0.00000 0.00006 0.00006 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00001 -0.00001 2.04302 R17 2.04274 -0.00001 0.00000 -0.00002 -0.00002 2.04271 R18 2.93825 0.00001 0.00000 0.00002 0.00002 2.93827 R19 2.06265 0.00000 0.00000 0.00001 0.00001 2.06265 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95520 -0.00000 0.00000 -0.00000 -0.00000 2.95520 R22 2.87265 -0.00001 0.00000 -0.00004 -0.00004 2.87261 R23 2.89644 0.00001 0.00000 0.00002 0.00002 2.89646 R24 2.83720 0.00003 0.00000 0.00012 0.00012 2.83732 R25 2.06706 0.00001 0.00000 0.00003 0.00003 2.06709 R26 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R29 2.59146 0.00002 0.00000 0.00006 0.00006 2.59152 R30 2.04243 -0.00000 0.00000 -0.00001 -0.00001 2.04243 R31 2.77201 -0.00001 0.00000 -0.00004 -0.00004 2.77197 R32 2.70289 -0.00040 0.00000 -0.00138 -0.00138 2.70151 R33 2.64931 0.00003 0.00000 0.00011 0.00011 2.64942 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61876 -0.00006 0.00000 -0.00021 -0.00021 2.61855 R36 2.05214 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64956 0.00009 0.00000 0.00032 0.00032 2.64988 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64792 0.00009 0.00000 0.00032 0.00032 2.64824 R40 2.62035 -0.00005 0.00000 -0.00019 -0.00019 2.62017 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04997 -0.00000 0.00000 -0.00001 -0.00001 2.04996 R43 2.63513 -0.00001 0.00000 -0.00003 -0.00003 2.63510 R44 2.63878 -0.00005 0.00000 -0.00019 -0.00019 2.63859 R45 2.62294 -0.00003 0.00000 -0.00009 -0.00009 2.62285 R46 2.04656 -0.00000 0.00000 -0.00001 -0.00001 2.04655 R47 2.62380 -0.00004 0.00000 -0.00015 -0.00015 2.62365 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61956 -0.00001 0.00000 -0.00003 -0.00003 2.61953 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00001 0.00000 0.00004 0.00004 1.56264 A2 1.86105 0.00000 0.00000 0.00001 0.00001 1.86106 A3 1.91551 0.00002 0.00000 0.00006 0.00006 1.91557 A4 2.10056 -0.00001 0.00000 -0.00004 -0.00004 2.10052 A5 2.26129 -0.00000 0.00000 -0.00001 -0.00001 2.26128 A6 1.78261 -0.00004 0.00000 -0.00014 -0.00014 1.78247 A7 1.78331 -0.00001 0.00000 -0.00004 -0.00004 1.78327 A8 1.96347 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01510 0.00002 0.00000 0.00008 0.00008 2.01519 A10 2.11990 -0.00002 0.00000 -0.00007 -0.00007 2.11983 A11 2.14815 -0.00000 0.00000 -0.00001 -0.00001 2.14814 A12 1.92812 0.00001 0.00000 0.00004 0.00004 1.92816 A13 2.14369 -0.00001 0.00000 -0.00002 -0.00002 2.14366 A14 2.21138 -0.00001 0.00000 -0.00002 -0.00002 2.21136 A15 1.94128 -0.00000 0.00000 -0.00002 -0.00002 1.94126 A16 1.91262 0.00002 0.00000 0.00006 0.00006 1.91268 A17 1.85831 -0.00000 0.00000 -0.00001 -0.00001 1.85830 A18 1.93036 0.00001 0.00000 0.00002 0.00002 1.93038 A19 1.91953 -0.00001 0.00000 -0.00004 -0.00004 1.91950 A20 1.90002 -0.00001 0.00000 -0.00002 -0.00002 1.90000 A21 1.92169 -0.00001 0.00000 -0.00003 -0.00003 1.92166 A22 1.92893 0.00001 0.00000 0.00002 0.00002 1.92895 A23 1.86843 0.00000 0.00000 0.00002 0.00002 1.86844 A24 1.91460 0.00000 0.00000 0.00001 0.00001 1.91461 A25 1.89869 0.00001 0.00000 0.00002 0.00002 1.89871 A26 1.93087 -0.00001 0.00000 -0.00004 -0.00004 1.93082 A27 1.93591 0.00000 0.00000 0.00001 0.00001 1.93592 A28 1.91439 0.00003 0.00000 0.00009 0.00009 1.91449 A29 1.88952 0.00004 0.00000 0.00013 0.00013 1.88965 A30 1.91617 -0.00002 0.00000 -0.00008 -0.00008 1.91610 A31 1.91232 -0.00002 0.00000 -0.00008 -0.00008 1.91224 A32 1.89487 -0.00002 0.00000 -0.00008 -0.00008 1.89479 A33 1.91619 0.00001 0.00000 0.00004 0.00004 1.91622 A34 1.93375 -0.00000 0.00000 -0.00002 -0.00002 1.93374 A35 1.92716 -0.00001 0.00000 -0.00003 -0.00003 1.92713 A36 1.89973 0.00001 0.00000 0.00004 0.00004 1.89976 A37 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A38 1.89446 -0.00001 0.00000 -0.00004 -0.00004 1.89443 A39 1.98117 -0.00003 0.00000 -0.00009 -0.00009 1.98108 A40 2.14715 -0.00001 0.00000 -0.00003 -0.00003 2.14712 A41 2.15487 0.00003 0.00000 0.00012 0.00012 2.15499 A42 1.92679 0.00002 0.00000 0.00007 0.00007 1.92687 A43 2.11226 -0.00001 0.00000 -0.00003 -0.00003 2.11223 A44 2.24368 -0.00001 0.00000 -0.00004 -0.00004 2.24364 A45 1.99064 -0.00001 0.00000 -0.00002 -0.00002 1.99062 A46 2.08317 0.00000 0.00000 0.00002 0.00002 2.08319 A47 2.20927 0.00000 0.00000 0.00001 0.00001 2.20928 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08906 -0.00001 0.00000 -0.00003 -0.00003 2.08903 A50 2.07672 0.00002 0.00000 0.00007 0.00007 2.07679 A51 2.10775 0.00001 0.00000 0.00003 0.00003 2.10778 A52 2.09488 0.00000 0.00000 0.00000 0.00000 2.09489 A53 2.08031 -0.00001 0.00000 -0.00003 -0.00003 2.08027 A54 2.09099 -0.00002 0.00000 -0.00008 -0.00008 2.09091 A55 2.10484 0.00001 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09376 -0.00001 0.00000 -0.00005 -0.00005 2.09371 A58 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A59 2.09233 0.00002 0.00000 0.00005 0.00005 2.09238 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09202 A61 2.08759 0.00001 0.00000 0.00004 0.00004 2.08764 A62 2.10347 0.00001 0.00000 0.00005 0.00005 2.10352 A63 2.10639 0.00001 0.00000 0.00002 0.00002 2.10641 A64 2.07886 0.00000 0.00000 0.00001 0.00001 2.07886 A65 2.09792 -0.00001 0.00000 -0.00003 -0.00003 2.09789 A66 2.09778 0.00002 0.00000 0.00006 0.00006 2.09783 A67 2.13712 -0.00002 0.00000 -0.00008 -0.00008 2.13704 A68 2.04734 0.00001 0.00000 0.00002 0.00002 2.04736 A69 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07678 -0.00000 0.00000 -0.00001 -0.00001 2.07677 A74 2.13203 0.00000 0.00000 0.00001 0.00001 2.13204 A75 2.06618 -0.00000 0.00000 -0.00001 -0.00001 2.06617 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00001 0.00001 2.12202 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12203 0.00001 0.00000 0.00002 0.00002 2.12205 A80 2.07943 -0.00000 0.00000 -0.00001 -0.00001 2.07941 A81 2.08530 -0.00001 0.00000 -0.00004 -0.00004 2.08526 A82 2.05346 0.00002 0.00000 0.00006 0.00006 2.05352 A83 2.14436 -0.00000 0.00000 -0.00001 -0.00001 2.14435 A84 3.14020 -0.00003 0.00000 -0.00012 -0.00012 3.14008 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14478 D1 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D2 -3.13947 0.00000 0.00000 0.00001 0.00001 -3.13946 D3 0.00828 0.00001 0.00000 0.00004 0.00004 0.00832 D4 -3.10366 -0.00001 0.00000 -0.00004 -0.00004 -3.10371 D5 1.19128 0.00001 0.00000 0.00004 0.00004 1.19132 D6 -0.92667 0.00001 0.00000 0.00003 0.00003 -0.92663 D7 -3.03069 0.00002 0.00000 0.00006 0.00006 -3.03062 D8 0.01320 -0.00006 0.00000 -0.00021 -0.00021 0.01299 D9 3.04970 -0.00005 0.00000 -0.00017 -0.00017 3.04953 D10 -0.01615 0.00007 0.00000 0.00024 0.00024 -0.01592 D11 3.12861 0.00003 0.00000 0.00009 0.00009 3.12869 D12 -3.04006 0.00006 0.00000 0.00020 0.00020 -3.03987 D13 0.10470 0.00001 0.00000 0.00005 0.00005 0.10474 D14 -1.58937 0.00001 0.00000 0.00004 0.00004 -1.58933 D15 2.55395 -0.00000 0.00000 -0.00001 -0.00001 2.55394 D16 0.50171 -0.00000 0.00000 -0.00002 -0.00002 0.50170 D17 1.42381 0.00003 0.00000 0.00009 0.00009 1.42390 D18 -0.71605 0.00001 0.00000 0.00004 0.00004 -0.71602 D19 -2.76829 0.00001 0.00000 0.00003 0.00003 -2.76826 D20 -0.00655 0.00003 0.00000 0.00012 0.00012 -0.00644 D21 3.12733 0.00003 0.00000 0.00011 0.00011 3.12744 D22 -0.00267 0.00001 0.00000 0.00002 0.00002 -0.00265 D23 -3.13641 0.00001 0.00000 0.00003 0.00003 -3.13638 D24 0.01110 -0.00004 0.00000 -0.00015 -0.00015 0.01095 D25 -3.13381 0.00000 0.00000 0.00000 0.00000 -3.13381 D26 -0.00674 -0.00001 0.00000 -0.00004 -0.00004 -0.00678 D27 3.13176 -0.00001 0.00000 -0.00004 -0.00004 3.13171 D28 0.01351 0.00002 0.00000 0.00006 0.00006 0.01357 D29 3.14096 0.00003 0.00000 0.00012 0.00012 3.14107 D30 0.88112 -0.00001 0.00000 -0.00003 -0.00003 0.88109 D31 3.00760 -0.00001 0.00000 -0.00002 -0.00002 3.00758 D32 -1.16135 -0.00001 0.00000 -0.00005 -0.00005 -1.16140 D33 3.01072 0.00001 0.00000 0.00004 0.00004 3.01076 D34 -1.14599 0.00002 0.00000 0.00006 0.00006 -1.14593 D35 0.96825 0.00001 0.00000 0.00003 0.00003 0.96828 D36 -1.17322 0.00000 0.00000 0.00001 0.00001 -1.17321 D37 0.95326 0.00001 0.00000 0.00003 0.00003 0.95329 D38 3.06750 -0.00000 0.00000 -0.00001 -0.00001 3.06750 D39 -1.02149 0.00002 0.00000 0.00007 0.00007 -1.02141 D40 1.09816 0.00001 0.00000 0.00005 0.00005 1.09821 D41 -3.12017 0.00002 0.00000 0.00008 0.00008 -3.12009 D42 3.13955 0.00003 0.00000 0.00009 0.00009 3.13964 D43 -1.02398 0.00002 0.00000 0.00007 0.00007 -1.02391 D44 1.04087 0.00003 0.00000 0.00010 0.00010 1.04097 D45 1.04482 0.00002 0.00000 0.00008 0.00008 1.04490 D46 -3.11872 0.00002 0.00000 0.00006 0.00006 -3.11866 D47 -1.05387 0.00003 0.00000 0.00009 0.00009 -1.05378 D48 -0.05173 0.00003 0.00000 0.00011 0.00011 -0.05162 D49 3.13804 0.00003 0.00000 0.00009 0.00009 3.13813 D50 2.02443 0.00003 0.00000 0.00010 0.00010 2.02452 D51 -1.06898 0.00002 0.00000 0.00007 0.00007 -1.06891 D52 -2.15452 0.00003 0.00000 0.00010 0.00010 -2.15442 D53 1.03526 0.00002 0.00000 0.00007 0.00007 1.03533 D54 0.99809 -0.00001 0.00000 -0.00003 -0.00003 0.99806 D55 3.09697 0.00001 0.00000 0.00003 0.00003 3.09700 D56 -1.08674 -0.00001 0.00000 -0.00005 -0.00005 -1.08678 D57 -1.12051 -0.00003 0.00000 -0.00011 -0.00011 -1.12062 D58 0.97837 -0.00001 0.00000 -0.00005 -0.00005 0.97832 D59 3.07785 -0.00004 0.00000 -0.00013 -0.00013 3.07772 D60 3.08316 0.00003 0.00000 0.00009 0.00009 3.08326 D61 -1.10114 0.00004 0.00000 0.00015 0.00015 -1.10099 D62 0.99834 0.00002 0.00000 0.00007 0.00007 0.99841 D63 2.33220 0.00003 0.00000 0.00012 0.00012 2.33232 D64 -0.80601 0.00004 0.00000 0.00013 0.00013 -0.80589 D65 -1.81952 0.00004 0.00000 0.00015 0.00015 -1.81937 D66 1.32545 0.00005 0.00000 0.00016 0.00016 1.32561 D67 0.27067 -0.00001 0.00000 -0.00005 -0.00005 0.27062 D68 -2.86754 -0.00001 0.00000 -0.00004 -0.00004 -2.86758 D69 -0.01393 -0.00002 0.00000 -0.00006 -0.00006 -0.01399 D70 -3.14017 -0.00003 0.00000 -0.00012 -0.00012 -3.14029 D71 3.09518 0.00001 0.00000 0.00002 0.00002 3.09520 D72 -0.03106 -0.00001 0.00000 -0.00003 -0.00003 -0.03109 D73 2.84416 0.00000 0.00000 0.00001 0.00001 2.84416 D74 -0.29791 0.00002 0.00000 0.00008 0.00008 -0.29784 D75 -0.31352 0.00002 0.00000 0.00006 0.00006 -0.31345 D76 2.82759 0.00004 0.00000 0.00014 0.00014 2.82773 D77 3.12754 0.00001 0.00000 0.00005 0.00005 3.12759 D78 -0.03820 0.00002 0.00000 0.00005 0.00005 -0.03815 D79 -0.01358 -0.00001 0.00000 -0.00002 -0.00002 -0.01360 D80 3.10387 -0.00000 0.00000 -0.00002 -0.00002 3.10385 D81 -3.13032 -0.00003 0.00000 -0.00010 -0.00010 -3.13043 D82 0.00388 -0.00000 0.00000 -0.00001 -0.00001 0.00387 D83 0.01080 -0.00001 0.00000 -0.00003 -0.00003 0.01077 D84 -3.13818 0.00002 0.00000 0.00006 0.00006 -3.13812 D85 0.00645 0.00002 0.00000 0.00006 0.00006 0.00650 D86 3.13704 0.00000 0.00000 0.00002 0.00002 3.13705 D87 -3.11120 0.00001 0.00000 0.00005 0.00005 -3.11115 D88 0.01940 0.00000 0.00000 0.00001 0.00001 0.01940 D89 -3.14116 -0.00002 0.00000 -0.00006 -0.00006 -3.14123 D90 0.00361 -0.00001 0.00000 -0.00004 -0.00004 0.00357 D91 0.01132 -0.00001 0.00000 -0.00002 -0.00002 0.01130 D92 -3.12710 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13844 0.00000 0.00000 0.00001 0.00001 3.13844 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00634 -0.00001 0.00000 -0.00002 -0.00002 -0.00636 D96 3.13753 -0.00001 0.00000 -0.00003 -0.00003 3.13750 D97 -0.00095 0.00002 0.00000 0.00005 0.00005 -0.00089 D98 -3.13507 -0.00001 0.00000 -0.00004 -0.00004 -3.13512 D99 3.13835 0.00002 0.00000 0.00006 0.00006 3.13841 D100 0.00422 -0.00001 0.00000 -0.00003 -0.00003 0.00419 D101 -3.09625 -0.00002 0.00000 -0.00008 -0.00008 -3.09633 D102 0.02970 0.00000 0.00000 0.00001 0.00001 0.02971 D103 -0.00041 -0.00002 0.00000 -0.00006 -0.00006 -0.00047 D104 3.12553 0.00001 0.00000 0.00003 0.00003 3.12556 D105 -0.03613 0.00002 0.00000 0.00007 0.00007 -0.03606 D106 3.09362 0.00002 0.00000 0.00005 0.00005 3.09367 D107 -3.13085 0.00001 0.00000 0.00004 0.00004 -3.13081 D108 -0.00110 0.00001 0.00000 0.00003 0.00003 -0.00108 D109 3.14070 0.00002 0.00000 0.00008 0.00008 3.14079 D110 0.00200 0.00001 0.00000 0.00003 0.00003 0.00203 D111 0.01493 -0.00000 0.00000 -0.00001 -0.00001 0.01493 D112 -3.12377 -0.00002 0.00000 -0.00005 -0.00005 -3.12383 D113 -3.14072 -0.00001 0.00000 -0.00003 -0.00003 -3.14075 D114 -0.00103 -0.00001 0.00000 -0.00004 -0.00004 -0.00108 D115 -0.00202 0.00001 0.00000 0.00002 0.00002 -0.00200 D116 3.13766 0.00000 0.00000 0.00001 0.00001 3.13767 D117 0.00049 -0.00002 0.00000 -0.00005 -0.00005 0.00044 D118 3.14155 -0.00000 0.00000 -0.00002 -0.00002 3.14154 D119 -3.13916 -0.00001 0.00000 -0.00004 -0.00004 -3.13920 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13102 0.00000 0.00000 0.00001 0.00001 3.13103 D122 0.00107 0.00001 0.00000 0.00003 0.00003 0.00110 D123 -0.01005 -0.00001 0.00000 -0.00003 -0.00003 -0.01008 D124 -3.14000 -0.00000 0.00000 -0.00001 -0.00001 -3.14001 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033580 0.000006 NO RMS Displacement 0.003157 0.000004 NO Predicted change in Energy=-9.490543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994715 7.968184 6.680761 2 9 0 -2.066688 10.756857 2.807247 3 9 0 2.435133 9.548789 0.024541 4 8 0 1.047889 8.402421 4.458646 5 7 0 1.084949 11.120657 5.115348 6 7 0 2.046327 10.823489 6.013291 7 7 0 2.789998 12.363107 4.527446 8 7 0 -0.520869 7.364907 6.470310 9 7 0 3.795613 4.326727 11.938446 10 6 0 3.042422 11.596688 5.619564 11 6 0 1.549742 12.028598 4.233867 12 6 0 -0.159080 10.399038 5.116989 13 6 0 -0.094017 9.162813 4.176177 14 6 0 -1.385392 8.298429 4.351478 15 6 0 -1.351663 7.071660 3.433218 16 6 0 -1.509962 7.859301 5.781858 17 6 0 -2.199232 7.302077 8.048305 18 6 0 -0.882490 7.049997 7.759660 19 6 0 3.016805 4.787972 11.241611 20 6 0 0.118267 6.480754 8.668578 21 6 0 -0.080083 6.470296 10.056449 22 6 0 0.865444 5.914721 10.903451 23 6 0 2.039229 5.362447 10.370967 24 6 0 2.252730 5.378627 8.986032 25 6 0 1.298874 5.933975 8.146854 26 6 0 0.036095 9.646219 2.740852 27 6 0 1.183261 9.354409 2.003761 28 6 0 1.321640 9.843048 0.712061 29 6 0 0.347312 10.628340 0.110734 30 6 0 -0.802479 10.926747 0.835940 31 6 0 -0.937470 10.435227 2.125020 32 1 0 3.986446 11.612648 6.146239 33 1 0 0.955118 12.407527 3.414534 34 1 0 0.911546 8.011587 5.341309 35 1 0 -2.250345 8.919544 4.101298 36 1 0 -2.736630 7.108692 8.965880 37 1 0 -0.972171 6.920768 10.481316 38 1 0 0.711089 5.911832 11.977713 39 1 0 3.164528 4.953375 8.578959 40 1 0 1.455803 5.943993 7.073517 41 1 0 1.967206 8.757627 2.453364 42 1 0 0.492823 10.995025 -0.899648 43 1 0 -1.596654 11.535803 0.416815 44 1 0 -0.969653 11.066433 4.818749 45 1 0 -0.328291 10.076157 6.146004 46 1 0 -0.457468 6.479766 3.639619 47 1 0 -2.233917 6.445141 3.589897 48 1 0 -1.326382 7.380572 2.384930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862308 0.000000 3 F 8.734233 5.428560 0.000000 4 O 4.633466 4.239230 4.785383 0.000000 5 N 5.388160 3.923327 5.496370 2.796683 0.000000 6 N 5.831843 5.215367 6.135239 3.045549 1.348651 7 N 7.577270 5.396899 5.321886 4.327436 2.190091 8 N 2.555024 5.226176 7.419921 2.753948 4.303514 9 N 9.328023 12.613165 13.079066 8.950345 10.002992 10 C 7.123145 5.892151 5.988904 3.940714 2.076665 11 C 6.567065 4.090371 4.965057 3.667634 1.348109 12 C 4.049106 3.016938 5.778053 2.424184 1.438175 13 C 4.014241 2.882078 4.876644 1.400690 2.470861 14 C 2.850358 2.982060 5.906115 2.437859 3.827670 15 C 3.748321 3.805755 5.665251 2.929212 5.016076 16 C 1.739073 4.189759 7.180866 2.930609 4.220692 17 C 1.716586 6.278675 9.534455 4.963890 5.828348 18 C 2.543341 6.298375 8.779672 4.056120 5.237698 19 C 8.188619 11.515554 12.199442 7.934072 9.020315 20 C 3.981774 7.577222 9.460448 4.720226 5.923566 21 C 4.704681 8.652868 10.790857 6.028335 6.884595 22 C 6.078540 9.878876 11.576746 6.910676 7.787946 23 C 6.763733 10.157168 11.168291 6.721587 7.854245 24 C 6.289337 9.260675 9.885941 5.576037 7.022594 25 C 4.972157 7.943462 8.962696 4.445120 6.011444 26 C 5.246379 2.378995 3.625359 2.349804 2.985346 27 C 6.422728 3.629685 2.349953 2.636488 3.579284 28 C 7.600751 4.087250 1.341320 4.023338 4.590996 29 C 7.836506 3.621476 2.351990 4.934558 5.082582 30 C 6.908034 2.348007 3.610993 4.787493 4.681167 31 C 5.574346 1.357944 4.070901 3.676923 3.674514 32 H 7.893316 6.965750 6.643890 4.667830 3.118249 33 H 6.780648 3.496401 4.674921 4.140006 2.136739 34 H 4.129757 4.777850 5.740412 0.974902 3.122090 35 H 2.848298 2.254776 6.242563 3.357598 4.122789 36 H 2.455016 7.189346 10.613612 6.025901 6.747365 37 H 4.430800 8.648982 11.307536 6.522921 7.117895 38 H 6.783751 10.737214 12.612617 7.927978 8.623438 39 H 7.115371 9.713840 9.737962 5.775211 7.372695 40 H 4.904969 7.332984 7.977575 3.612176 5.547055 41 H 6.566183 4.516022 2.596936 2.234384 3.667213 42 H 8.876220 4.510974 2.591967 5.978378 6.045376 43 H 7.342990 2.557705 4.511919 5.757438 5.425823 44 H 4.143321 2.312026 6.072911 3.361117 2.076608 45 H 3.440833 3.825268 6.736983 2.746350 2.037273 46 H 4.231023 4.644991 5.554713 2.575560 5.108297 47 H 3.528727 4.385361 6.644127 3.918663 5.933155 48 H 4.645728 3.482198 4.941821 3.313856 5.220914 6 7 8 9 10 6 N 0.000000 7 N 2.265217 0.000000 8 N 4.331414 6.302266 0.000000 9 N 8.965231 10.978050 7.600201 0.000000 10 C 1.321008 1.357879 5.597211 9.661671 0.000000 11 C 2.205728 1.317695 5.571276 11.123097 2.082017 12 C 2.418127 3.591962 3.341903 9.952127 3.454933 13 C 3.273210 4.322362 2.945796 9.938298 4.224258 14 C 4.573210 5.829790 2.471500 10.008961 5.664988 15 C 5.681491 6.808091 3.162301 10.313487 6.675625 16 C 4.635424 6.351966 1.302573 8.861816 5.892249 17 C 5.879319 7.931134 2.304543 7.741064 7.198431 18 C 5.085962 7.222431 1.375631 6.838355 6.376311 19 C 8.043918 10.124926 6.474646 1.142307 8.829875 20 C 5.443098 7.673930 2.454099 5.371661 6.634753 21 C 6.310232 8.575107 3.722232 4.812257 7.464307 22 C 7.028808 9.270330 4.865967 3.489817 8.058749 23 C 6.986584 9.149843 5.077309 2.571885 7.902403 24 C 6.206956 8.303650 4.238752 3.493384 7.114843 25 C 5.386847 7.527104 2.858291 4.815924 6.441542 26 C 4.016946 4.261148 4.407204 11.270613 4.596663 27 C 4.356537 4.242977 5.178054 11.436781 4.643095 28 C 5.439622 4.802493 6.534023 12.750768 5.488163 29 C 6.145317 5.336992 7.200551 13.838204 6.208746 30 C 5.910273 5.347546 6.671742 13.710156 6.173747 31 C 4.916548 4.835534 5.336850 12.490763 5.422211 32 H 2.098692 2.148294 6.201952 9.309711 1.081121 33 H 3.233180 2.146469 6.078184 12.084073 3.142682 34 H 3.105813 4.809020 1.935110 8.088155 4.179833 35 H 5.073669 6.119215 3.319669 10.911850 6.122550 36 H 6.737520 8.823389 3.347105 7.697121 8.045954 37 H 6.656260 8.900648 4.060677 5.619968 7.849701 38 H 7.841017 10.072104 5.827575 3.468196 8.841875 39 H 6.503173 8.453352 4.883036 3.475214 7.273688 40 H 5.028148 7.033319 2.508005 5.635405 6.048496 41 H 4.116689 4.240082 4.926057 10.627452 4.386477 42 H 7.087420 6.049960 8.277778 14.838843 7.025851 43 H 6.715598 6.068314 7.429569 14.621741 6.970891 44 H 3.253012 3.987630 4.078033 10.900526 4.125435 45 H 2.492976 4.192087 2.737360 9.144119 3.735084 46 H 5.547183 6.778494 2.966532 9.570517 6.507865 47 H 6.585078 7.819274 3.475239 10.513857 7.648381 48 H 6.032732 6.808863 4.164065 11.261904 6.879313 11 12 13 14 15 11 C 0.000000 12 C 2.521001 0.000000 13 C 3.304238 1.554867 0.000000 14 C 4.747947 2.549982 1.563823 0.000000 15 C 5.799174 3.915199 2.550801 1.532743 0.000000 16 C 5.398249 2.952489 2.506443 1.501445 2.482247 17 C 7.137559 4.727155 4.784103 3.914279 4.697924 18 C 6.567605 4.327020 4.234032 3.664314 4.351861 19 C 10.182702 8.892767 8.873376 8.898122 9.234163 20 C 7.245299 5.295626 5.236427 4.919582 5.469814 21 C 8.213009 6.311855 6.467413 6.131280 6.770949 22 C 9.073649 7.392015 7.531725 7.326437 7.877719 23 C 9.074203 7.602900 7.574228 7.522118 7.908978 24 C 8.203620 6.781655 6.554539 6.575733 6.833137 25 C 7.246987 5.589498 5.303943 5.215438 5.526123 26 C 3.193109 2.500171 1.520121 2.535997 3.005594 27 C 3.501281 3.547579 2.527359 3.636598 3.698666 28 C 4.151117 4.680283 3.803539 4.791579 4.715065 29 C 4.517386 5.037023 4.344004 5.139519 5.155132 30 C 4.277023 4.361173 3.843250 4.427963 4.680721 31 C 3.629365 3.091776 2.556892 3.118278 3.632701 32 H 3.125333 4.440449 5.151020 6.562153 7.515082 33 H 1.080958 2.858989 3.494131 4.820844 5.813180 34 H 4.215459 2.626115 1.921981 2.517532 3.105864 35 H 4.911665 2.755707 2.171299 1.093855 2.160702 36 H 8.060422 5.681910 5.843293 4.953183 5.703496 37 H 8.454620 6.444802 6.749274 6.296317 7.059921 38 H 9.903803 8.243891 8.490055 8.261388 8.866146 39 H 8.458495 7.258571 6.908109 7.054272 7.166713 40 H 6.715270 5.126721 4.599709 4.585330 4.733422 41 H 3.747495 3.782885 2.716781 3.879898 3.849349 42 H 5.342127 6.081126 5.428202 6.194647 6.129326 43 H 4.971170 5.044848 4.692740 5.099686 5.393262 44 H 2.759565 1.091509 2.191667 2.837786 4.245449 45 H 3.315916 1.091675 2.183872 2.738267 4.175345 46 H 5.930562 4.199090 2.760206 2.162249 1.092029 47 H 6.775379 4.719137 3.508367 2.175931 1.093365 48 H 5.770165 4.235313 2.811348 2.171004 1.093148 16 17 18 19 20 16 C 0.000000 17 C 2.433593 0.000000 18 C 2.227194 1.371375 0.000000 19 C 7.728751 6.612486 5.696073 0.000000 20 C 3.589523 2.535767 1.466862 4.229366 0.000000 21 C 4.716568 3.035670 2.501030 3.718271 1.402012 22 C 5.971152 4.412353 3.771942 2.451993 2.423494 23 C 6.315929 5.207828 4.266520 1.429580 2.799791 24 C 5.529767 4.939530 3.758600 2.453635 2.423096 25 C 4.146039 3.757414 2.480680 3.720502 1.401783 26 C 3.851115 6.217776 5.724736 10.234750 6.720481 27 C 4.874712 7.224254 6.535137 10.466715 7.335660 28 C 6.136454 8.524878 7.894807 11.802492 8.721198 29 C 6.578654 8.975185 8.533640 12.850390 9.512709 30 C 5.862753 8.191909 7.935584 12.670813 9.053445 31 C 4.509502 6.818649 6.573581 11.429786 7.718199 32 H 6.665649 7.775699 6.864943 8.572002 6.903719 33 H 5.689218 7.582043 7.138631 11.116263 7.964417 34 H 2.465964 4.184277 3.160956 7.045380 3.747461 35 H 2.120510 4.265873 4.330109 9.787586 5.693687 36 H 3.493727 1.080805 2.212747 6.608079 2.938219 37 H 4.822341 2.751476 2.726198 4.586807 2.160715 38 H 6.863987 5.083601 4.650472 2.668564 3.409616 39 H 6.174062 5.879449 4.630921 2.671872 3.408904 40 H 3.759328 4.019190 2.676126 4.598491 2.149729 41 H 4.896586 7.126092 6.260475 9.700160 6.872526 42 H 7.647642 10.047431 9.614486 13.867522 10.586306 43 H 6.504450 8.747981 8.634226 13.564419 9.827821 44 H 3.391932 5.110017 4.978786 9.826702 6.085491 45 H 2.538385 3.848986 3.473999 8.069683 4.414717 46 H 2.756819 4.811075 4.180974 8.527780 5.061808 47 H 2.707149 4.540148 4.424831 9.426825 5.597057 48 H 3.435405 5.730781 5.403152 10.199297 6.510063 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.411998 1.402254 0.000000 24 C 2.789184 2.426614 1.401388 0.000000 25 C 2.415722 2.790531 2.412768 1.386533 0.000000 26 C 7.976086 9.013319 8.976742 7.882137 6.678340 27 C 8.646383 9.546568 9.310133 8.105721 7.032093 28 C 10.032840 10.931803 10.671700 9.447570 8.399852 29 C 10.788384 11.788528 11.656096 10.486230 9.355306 30 C 10.266431 11.369132 11.399714 10.321819 9.099062 31 C 8.908611 10.037247 10.128646 9.100553 7.843786 32 H 7.633491 8.052210 7.791340 7.066343 6.593392 33 H 8.968689 9.912035 9.959940 9.062605 8.026200 34 H 5.058799 5.944443 5.795435 4.692042 3.512489 35 H 6.795048 8.062654 8.388214 7.528373 6.154437 36 H 2.941791 4.260832 5.275649 5.280838 4.282062 37 H 1.085937 2.137091 3.392502 3.874799 3.403105 38 H 2.151532 1.085299 2.155786 3.407510 3.875754 39 H 3.874471 3.407820 2.155210 1.085322 2.151501 40 H 3.396148 3.875277 3.398788 2.147660 1.084794 41 H 8.199401 8.983316 8.615153 7.360361 6.390266 42 H 11.867495 12.855406 12.694253 11.505123 10.397265 43 H 10.994630 12.150227 12.264384 11.232099 9.975874 44 H 7.024906 8.181156 8.509756 7.752492 6.524156 45 H 5.324981 6.432407 6.758293 6.065824 4.879420 46 H 6.427924 7.404906 7.265875 6.094408 4.868037 47 H 6.815859 7.960871 8.087949 7.098291 5.788589 48 H 7.825220 8.917288 8.898144 7.771254 6.494950 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409847 1.387950 0.000000 29 C 2.824701 2.430074 1.388377 0.000000 30 C 2.443696 2.789124 2.387809 1.391758 0.000000 31 C 1.396284 2.383352 2.729598 2.396937 1.386197 32 H 5.573937 5.487952 6.305788 7.116142 7.183561 33 H 2.987185 3.371033 3.743562 3.801320 3.454129 34 H 3.193871 3.607801 4.995234 5.875770 5.633329 35 H 2.758020 4.047026 5.009877 5.058894 4.097285 36 H 7.271728 8.299392 9.595405 10.015600 9.187732 37 H 8.267978 9.079507 10.451777 11.092164 10.445571 38 H 9.986033 10.561913 11.947475 12.775092 12.311758 39 H 8.117474 8.156455 9.444217 10.576047 10.553325 40 H 5.873162 6.116179 7.462490 8.464763 8.296689 41 H 2.145096 1.082988 2.151054 3.407571 3.871989 42 H 3.909107 3.405599 2.147462 1.084667 2.166733 43 H 3.411384 3.873603 3.386595 2.167067 1.085048 44 H 2.710386 3.935762 4.859175 4.908333 3.988763 45 H 3.451475 4.468097 5.683692 6.098018 5.398624 46 H 3.328335 3.692100 4.800781 5.505576 5.268330 47 H 4.015063 4.759913 5.698219 6.022165 5.451430 48 H 2.667617 3.215530 3.984257 4.303628 3.905023 31 32 33 34 35 31 C 0.000000 32 H 6.465406 0.000000 33 H 3.022368 4.157282 0.000000 34 H 4.431411 4.803182 4.799859 0.000000 35 H 2.815424 7.094516 4.786718 3.515618 0.000000 36 H 7.816660 8.569466 8.516108 5.221296 5.213427 37 H 9.065336 8.086687 9.151960 5.581931 6.806869 38 H 10.966057 8.788250 10.750890 6.963549 8.936126 39 H 9.409060 7.137198 9.333657 4.991089 8.068507 40 H 7.098349 6.276754 7.444200 2.751673 5.605669 41 H 3.370355 5.085843 3.907678 3.164051 4.530964 42 H 3.392304 7.888687 4.563009 6.930063 6.069765 43 H 2.136295 8.000201 4.032092 6.554526 4.565910 44 H 2.766882 5.159796 2.734062 3.625474 2.600777 45 H 4.082688 4.580148 3.813574 2.539130 3.035271 46 H 4.262638 7.237264 6.097903 2.667663 3.062690 47 H 4.443807 8.481210 6.763930 3.926212 2.526750 48 H 3.090262 7.764281 5.615657 3.761208 2.483558 36 37 38 39 40 36 H 0.000000 37 H 2.333490 0.000000 38 H 4.731847 2.467898 0.000000 39 H 6.294344 4.960028 4.299946 0.000000 40 H 4.744898 4.296771 4.960521 2.483429 0.000000 41 H 8.201093 8.744255 10.019461 7.309502 5.433588 42 H 11.084295 12.176704 13.846043 11.553507 9.487445 43 H 9.694606 11.089757 13.061741 11.515981 9.213985 44 H 5.998718 7.017920 8.980288 8.282518 6.099689 45 H 4.749489 5.400555 7.240908 6.660477 4.595439 46 H 5.827451 6.875189 8.438714 6.312353 3.967280 47 H 5.440057 7.022100 8.905781 7.500621 5.099097 48 H 6.735847 8.117165 9.916148 8.026554 5.638011 41 42 43 44 45 41 H 0.000000 42 H 4.292138 0.000000 43 H 4.956500 2.528128 0.000000 44 H 4.421626 5.902881 4.471070 0.000000 45 H 4.543503 7.152605 6.046728 1.775837 0.000000 46 H 3.531982 6.472678 6.103092 4.763423 4.385509 47 H 4.928360 6.949285 6.032362 4.946188 4.832119 48 H 3.570530 5.211739 4.605699 4.431287 4.733714 46 47 48 46 H 0.000000 47 H 1.777482 0.000000 48 H 1.772205 1.774992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344819 0.0740058 0.0661312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.7692012575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7148540307 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000443 0.000104 -0.000164 Rot= 1.000000 0.000005 0.000016 0.000013 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156514 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022113 -0.000004391 -0.000020091 2 9 0.000000854 0.000017193 -0.000001267 3 9 0.000020600 -0.000020077 -0.000022184 4 8 0.000013801 0.000020007 0.000026838 5 7 -0.000018754 -0.000074457 -0.000040107 6 7 -0.000007131 0.000084555 0.000046086 7 7 0.000090487 -0.000025805 -0.000011472 8 7 -0.000100751 0.000049026 -0.000074812 9 7 0.035428525 -0.020979049 0.031710798 10 6 0.000051437 -0.000014211 0.000009325 11 6 -0.000105474 0.000047861 0.000024911 12 6 0.000002948 0.000003261 -0.000044643 13 6 0.000003381 -0.000080953 0.000012041 14 6 0.000123100 0.000103186 -0.000011325 15 6 -0.000000207 -0.000043906 0.000048085 16 6 0.000017802 -0.000032500 0.000082400 17 6 0.000030586 -0.000011074 -0.000015701 18 6 -0.000054938 0.000020331 -0.000046742 19 6 -0.034460696 0.020424555 -0.030857638 20 6 0.000075197 -0.000059910 0.000081839 21 6 -0.000078372 0.000084012 -0.000152677 22 6 0.000452425 -0.000234719 -0.000194016 23 6 -0.001129681 0.000664055 -0.001008084 24 6 -0.000069872 0.000007137 0.000544829 25 6 -0.000166900 0.000047817 -0.000064485 26 6 0.000009783 0.000004910 0.000025502 27 6 0.000014818 0.000009163 0.000026085 28 6 0.000008959 0.000009565 0.000016623 29 6 -0.000033850 -0.000006009 -0.000022066 30 6 0.000005815 0.000022361 -0.000005955 31 6 -0.000020022 0.000016931 -0.000009431 32 1 0.000003264 -0.000009978 -0.000000739 33 1 -0.000016297 0.000013487 0.000011065 34 1 -0.000015078 -0.000010149 -0.000025409 35 1 -0.000037554 -0.000062789 -0.000002988 36 1 0.000000974 0.000001066 -0.000001255 37 1 -0.000012935 0.000010030 -0.000014531 38 1 -0.000014580 -0.000003448 0.000018437 39 1 0.000018486 0.000003689 -0.000014533 40 1 -0.000006915 0.000023896 -0.000005360 41 1 -0.000005465 -0.000012645 -0.000002375 42 1 -0.000000363 0.000001992 -0.000000045 43 1 -0.000002210 -0.000001884 0.000000262 44 1 -0.000012786 -0.000014696 0.000013269 45 1 -0.000000841 -0.000005264 -0.000001714 46 1 0.000003766 0.000003789 -0.000005636 47 1 -0.000010901 0.000014445 -0.000015632 48 1 -0.000016546 -0.000000407 -0.000005484 ------------------------------------------------------------------- Cartesian Forces: Max 0.035428525 RMS 0.006044583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970073 RMS 0.003224535 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312935 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28637 -0.00003 0.00000 -0.00003 -0.00003 3.28634 R2 3.24388 -0.00000 0.00000 -0.00000 -0.00000 3.24387 R3 2.56614 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53473 0.00003 0.00000 0.00003 0.00003 2.53476 R5 2.64692 -0.00001 0.00000 -0.00001 -0.00001 2.64691 R6 1.84230 -0.00002 0.00000 -0.00002 -0.00002 1.84228 R7 2.54858 0.00004 0.00000 0.00004 0.00004 2.54862 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71776 0.00001 0.00000 0.00001 0.00001 2.71777 R10 2.49634 0.00001 0.00000 0.00001 0.00001 2.49636 R11 2.56602 0.00001 0.00000 0.00001 0.00001 2.56603 R12 2.49008 0.00010 0.00000 0.00009 0.00009 2.49018 R13 2.46151 -0.00013 0.00000 -0.00013 -0.00013 2.46138 R14 2.59957 -0.00002 0.00000 -0.00002 -0.00002 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04302 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04271 0.00001 0.00000 0.00000 0.00000 2.04272 R18 2.93827 0.00000 0.00000 0.00000 0.00000 2.93827 R19 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95520 -0.00003 0.00000 -0.00003 -0.00003 2.95517 R22 2.87261 0.00001 0.00000 0.00001 0.00001 2.87262 R23 2.89646 0.00000 0.00000 0.00000 0.00000 2.89647 R24 2.83732 -0.00003 0.00000 -0.00003 -0.00003 2.83729 R25 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06708 R26 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R29 2.59152 -0.00003 0.00000 -0.00003 -0.00003 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70151 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64942 -0.00014 0.00000 -0.00013 -0.00013 2.64929 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64885 R35 2.61855 0.00017 0.00000 0.00016 0.00016 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64988 -0.00038 0.00000 -0.00036 -0.00036 2.64951 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00038 0.00000 -0.00037 -0.00037 2.64787 R40 2.62017 0.00016 0.00000 0.00015 0.00015 2.62032 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R43 2.63510 0.00001 0.00000 0.00001 0.00001 2.63511 R44 2.63859 0.00005 0.00000 0.00005 0.00005 2.63864 R45 2.62285 0.00002 0.00000 0.00002 0.00002 2.62287 R46 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R47 2.62365 0.00003 0.00000 0.00003 0.00003 2.62369 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61953 0.00001 0.00000 0.00001 0.00001 2.61954 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56264 -0.00002 0.00000 -0.00002 -0.00002 1.56263 A2 1.86106 -0.00001 0.00000 -0.00001 -0.00001 1.86105 A3 1.91557 -0.00002 0.00000 -0.00002 -0.00002 1.91555 A4 2.10052 0.00002 0.00000 0.00002 0.00002 2.10054 A5 2.26128 -0.00000 0.00000 -0.00000 -0.00000 2.26128 A6 1.78247 0.00004 0.00000 0.00004 0.00004 1.78251 A7 1.78327 0.00001 0.00000 0.00001 0.00001 1.78328 A8 1.96347 0.00001 0.00000 0.00001 0.00001 1.96348 A9 2.01519 -0.00002 0.00000 -0.00002 -0.00002 2.01516 A10 2.11983 0.00001 0.00000 0.00001 0.00001 2.11984 A11 2.14814 0.00002 0.00000 0.00002 0.00002 2.14816 A12 1.92816 -0.00001 0.00000 -0.00001 -0.00001 1.92815 A13 2.14366 -0.00000 0.00000 -0.00000 -0.00000 2.14366 A14 2.21136 0.00001 0.00000 0.00001 0.00001 2.21137 A15 1.94126 -0.00000 0.00000 -0.00000 -0.00000 1.94125 A16 1.91268 0.00001 0.00000 0.00001 0.00001 1.91269 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93038 0.00001 0.00000 0.00001 0.00001 1.93039 A19 1.91950 -0.00001 0.00000 -0.00001 -0.00001 1.91948 A20 1.90000 -0.00000 0.00000 -0.00000 -0.00000 1.90000 A21 1.92166 -0.00001 0.00000 -0.00001 -0.00001 1.92166 A22 1.92895 -0.00001 0.00000 -0.00001 -0.00001 1.92894 A23 1.86844 0.00001 0.00000 0.00001 0.00001 1.86845 A24 1.91461 0.00001 0.00000 0.00001 0.00001 1.91462 A25 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A26 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A27 1.93592 0.00001 0.00000 0.00001 0.00001 1.93594 A28 1.91449 -0.00001 0.00000 -0.00001 -0.00001 1.91447 A29 1.88965 0.00004 0.00000 0.00004 0.00004 1.88970 A30 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91609 A31 1.91224 -0.00003 0.00000 -0.00003 -0.00003 1.91221 A32 1.89479 -0.00001 0.00000 -0.00001 -0.00001 1.89478 A33 1.91622 0.00001 0.00000 0.00001 0.00001 1.91623 A34 1.93374 -0.00001 0.00000 -0.00001 -0.00001 1.93373 A35 1.92713 -0.00000 0.00000 -0.00000 -0.00000 1.92713 A36 1.89976 0.00001 0.00000 0.00001 0.00001 1.89977 A37 1.89176 0.00000 0.00000 0.00000 0.00000 1.89176 A38 1.89443 -0.00001 0.00000 -0.00001 -0.00001 1.89442 A39 1.98108 0.00003 0.00000 0.00002 0.00002 1.98110 A40 2.14712 0.00002 0.00000 0.00002 0.00002 2.14714 A41 2.15499 -0.00005 0.00000 -0.00004 -0.00004 2.15494 A42 1.92687 -0.00001 0.00000 -0.00001 -0.00001 1.92686 A43 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A44 2.24364 0.00000 0.00000 0.00000 0.00000 2.24364 A45 1.99062 -0.00001 0.00000 -0.00001 -0.00001 1.99061 A46 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A47 2.20928 0.00001 0.00000 0.00001 0.00001 2.20929 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08903 0.00005 0.00000 0.00005 0.00005 2.08908 A50 2.07679 -0.00009 0.00000 -0.00008 -0.00008 2.07671 A51 2.10778 -0.00003 0.00000 -0.00003 -0.00003 2.10775 A52 2.09489 -0.00001 0.00000 -0.00001 -0.00001 2.09488 A53 2.08027 0.00003 0.00000 0.00003 0.00003 2.08031 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10484 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09371 0.00002 0.00000 0.00002 0.00002 2.09373 A58 2.09709 0.00003 0.00000 0.00002 0.00002 2.09711 A59 2.09238 -0.00005 0.00000 -0.00005 -0.00005 2.09234 A60 2.09202 0.00010 0.00000 0.00009 0.00009 2.09212 A61 2.08764 -0.00004 0.00000 -0.00004 -0.00004 2.08760 A62 2.10352 -0.00006 0.00000 -0.00005 -0.00005 2.10347 A63 2.10641 -0.00003 0.00000 -0.00002 -0.00002 2.10638 A64 2.07886 -0.00001 0.00000 -0.00001 -0.00001 2.07886 A65 2.09789 0.00003 0.00000 0.00003 0.00003 2.09792 A66 2.09783 -0.00001 0.00000 -0.00001 -0.00001 2.09782 A67 2.13704 0.00002 0.00000 0.00002 0.00002 2.13706 A68 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A69 2.09472 0.00000 0.00000 0.00000 0.00000 2.09473 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12202 -0.00000 0.00000 -0.00000 -0.00000 2.12202 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12205 0.00000 0.00000 0.00000 0.00000 2.12205 A80 2.07941 -0.00000 0.00000 -0.00000 -0.00000 2.07941 A81 2.08526 0.00001 0.00000 0.00001 0.00001 2.08527 A82 2.05352 -0.00001 0.00000 -0.00001 -0.00001 2.05351 A83 2.14435 0.00000 0.00000 0.00000 0.00000 2.14435 A84 3.14008 -0.00002 0.00000 -0.00002 -0.00002 3.14006 A85 3.14478 -0.00001 0.00000 -0.00001 -0.00001 3.14477 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D2 -3.13946 0.00000 0.00000 0.00000 0.00000 -3.13946 D3 0.00832 0.00001 0.00000 0.00001 0.00001 0.00833 D4 -3.10371 -0.00001 0.00000 -0.00001 -0.00001 -3.10372 D5 1.19132 0.00001 0.00000 0.00001 0.00001 1.19134 D6 -0.92663 0.00002 0.00000 0.00002 0.00002 -0.92662 D7 -3.03062 0.00002 0.00000 0.00002 0.00002 -3.03061 D8 0.01299 -0.00005 0.00000 -0.00005 -0.00005 0.01295 D9 3.04953 -0.00004 0.00000 -0.00004 -0.00004 3.04950 D10 -0.01592 0.00005 0.00000 0.00005 0.00005 -0.01586 D11 3.12869 0.00002 0.00000 0.00002 0.00002 3.12872 D12 -3.03987 0.00005 0.00000 0.00004 0.00004 -3.03982 D13 0.10474 0.00001 0.00000 0.00001 0.00001 0.10476 D14 -1.58933 0.00001 0.00000 0.00001 0.00001 -1.58931 D15 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 D16 0.50170 -0.00000 0.00000 -0.00000 -0.00000 0.50169 D17 1.42390 0.00002 0.00000 0.00002 0.00002 1.42392 D18 -0.71602 0.00001 0.00000 0.00001 0.00001 -0.71601 D19 -2.76826 0.00001 0.00000 0.00001 0.00001 -2.76825 D20 -0.00644 0.00003 0.00000 0.00003 0.00003 -0.00641 D21 3.12744 0.00003 0.00000 0.00002 0.00002 3.12746 D22 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00264 D23 -3.13638 0.00001 0.00000 0.00001 0.00001 -3.13638 D24 0.01095 -0.00003 0.00000 -0.00003 -0.00003 0.01091 D25 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D26 -0.00678 -0.00001 0.00000 -0.00001 -0.00001 -0.00678 D27 3.13171 -0.00001 0.00000 -0.00001 -0.00001 3.13170 D28 0.01357 0.00002 0.00000 0.00001 0.00001 0.01359 D29 3.14107 0.00003 0.00000 0.00003 0.00003 3.14110 D30 0.88109 0.00000 0.00000 0.00000 0.00000 0.88109 D31 3.00758 -0.00001 0.00000 -0.00001 -0.00001 3.00757 D32 -1.16140 -0.00000 0.00000 -0.00000 -0.00000 -1.16140 D33 3.01076 0.00002 0.00000 0.00002 0.00002 3.01078 D34 -1.14593 0.00000 0.00000 0.00000 0.00000 -1.14592 D35 0.96828 0.00001 0.00000 0.00001 0.00001 0.96829 D36 -1.17321 0.00001 0.00000 0.00001 0.00001 -1.17320 D37 0.95329 -0.00000 0.00000 -0.00000 -0.00000 0.95328 D38 3.06750 0.00000 0.00000 0.00000 0.00000 3.06750 D39 -1.02141 0.00001 0.00000 0.00001 0.00001 -1.02140 D40 1.09821 0.00001 0.00000 0.00001 0.00001 1.09822 D41 -3.12009 0.00001 0.00000 0.00001 0.00001 -3.12008 D42 3.13964 0.00003 0.00000 0.00002 0.00002 3.13967 D43 -1.02391 0.00002 0.00000 0.00002 0.00002 -1.02389 D44 1.04097 0.00003 0.00000 0.00002 0.00002 1.04099 D45 1.04490 0.00002 0.00000 0.00002 0.00002 1.04492 D46 -3.11866 0.00001 0.00000 0.00001 0.00001 -3.11864 D47 -1.05378 0.00002 0.00000 0.00002 0.00002 -1.05376 D48 -0.05162 0.00003 0.00000 0.00003 0.00003 -0.05159 D49 3.13813 0.00002 0.00000 0.00002 0.00002 3.13815 D50 2.02452 0.00003 0.00000 0.00002 0.00002 2.02455 D51 -1.06891 0.00002 0.00000 0.00002 0.00002 -1.06889 D52 -2.15442 0.00004 0.00000 0.00003 0.00003 -2.15438 D53 1.03533 0.00003 0.00000 0.00003 0.00003 1.03536 D54 0.99806 -0.00002 0.00000 -0.00002 -0.00002 0.99804 D55 3.09700 -0.00001 0.00000 -0.00001 -0.00001 3.09699 D56 -1.08678 -0.00003 0.00000 -0.00003 -0.00003 -1.08681 D57 -1.12062 -0.00001 0.00000 -0.00001 -0.00001 -1.12063 D58 0.97832 0.00000 0.00000 0.00000 0.00000 0.97832 D59 3.07772 -0.00002 0.00000 -0.00002 -0.00002 3.07771 D60 3.08326 0.00002 0.00000 0.00002 0.00002 3.08328 D61 -1.10099 0.00004 0.00000 0.00004 0.00004 -1.10095 D62 0.99841 0.00002 0.00000 0.00002 0.00002 0.99843 D63 2.33232 0.00003 0.00000 0.00003 0.00003 2.33235 D64 -0.80589 0.00004 0.00000 0.00004 0.00004 -0.80585 D65 -1.81937 0.00004 0.00000 0.00004 0.00004 -1.81934 D66 1.32561 0.00004 0.00000 0.00004 0.00004 1.32565 D67 0.27062 -0.00001 0.00000 -0.00001 -0.00001 0.27062 D68 -2.86758 -0.00000 0.00000 -0.00000 -0.00000 -2.86758 D69 -0.01399 -0.00002 0.00000 -0.00002 -0.00002 -0.01401 D70 -3.14029 -0.00003 0.00000 -0.00003 -0.00003 -3.14032 D71 3.09520 0.00001 0.00000 0.00001 0.00001 3.09521 D72 -0.03109 -0.00001 0.00000 -0.00001 -0.00001 -0.03110 D73 2.84416 -0.00000 0.00000 -0.00000 -0.00000 2.84416 D74 -0.29784 0.00002 0.00000 0.00001 0.00001 -0.29782 D75 -0.31345 0.00001 0.00000 0.00001 0.00001 -0.31344 D76 2.82773 0.00003 0.00000 0.00003 0.00003 2.82776 D77 3.12759 0.00001 0.00000 0.00001 0.00001 3.12760 D78 -0.03815 0.00002 0.00000 0.00002 0.00002 -0.03813 D79 -0.01360 -0.00000 0.00000 -0.00000 -0.00000 -0.01360 D80 3.10385 -0.00000 0.00000 -0.00000 -0.00000 3.10385 D81 -3.13043 -0.00003 0.00000 -0.00003 -0.00003 -3.13046 D82 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D83 0.01077 -0.00001 0.00000 -0.00001 -0.00001 0.01076 D84 -3.13812 0.00002 0.00000 0.00001 0.00001 -3.13810 D85 0.00650 0.00002 0.00000 0.00002 0.00002 0.00652 D86 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D87 -3.11115 0.00001 0.00000 0.00001 0.00001 -3.11113 D88 0.01940 0.00000 0.00000 0.00000 0.00000 0.01941 D89 -3.14123 -0.00002 0.00000 -0.00002 -0.00002 -3.14125 D90 0.00357 -0.00001 0.00000 -0.00001 -0.00001 0.00356 D91 0.01130 -0.00001 0.00000 -0.00001 -0.00001 0.01129 D92 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13844 0.00000 0.00000 0.00000 0.00000 3.13845 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00636 -0.00000 0.00000 -0.00000 -0.00000 -0.00636 D96 3.13750 -0.00001 0.00000 -0.00001 -0.00001 3.13750 D97 -0.00089 0.00001 0.00000 0.00001 0.00001 -0.00088 D98 -3.13512 -0.00001 0.00000 -0.00001 -0.00001 -3.13513 D99 3.13841 0.00002 0.00000 0.00002 0.00002 3.13843 D100 0.00419 -0.00001 0.00000 -0.00001 -0.00001 0.00418 D101 -3.09633 -0.00002 0.00000 -0.00002 -0.00002 -3.09635 D102 0.02971 0.00000 0.00000 0.00000 0.00000 0.02971 D103 -0.00047 -0.00001 0.00000 -0.00001 -0.00001 -0.00049 D104 3.12556 0.00001 0.00000 0.00001 0.00001 3.12557 D105 -0.03606 0.00002 0.00000 0.00002 0.00002 -0.03604 D106 3.09367 0.00001 0.00000 0.00001 0.00001 3.09369 D107 -3.13081 0.00001 0.00000 0.00001 0.00001 -3.13080 D108 -0.00108 0.00001 0.00000 0.00001 0.00001 -0.00107 D109 3.14079 0.00002 0.00000 0.00002 0.00002 3.14081 D110 0.00203 0.00001 0.00000 0.00001 0.00001 0.00204 D111 0.01493 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D112 -3.12383 -0.00001 0.00000 -0.00001 -0.00001 -3.12384 D113 -3.14075 -0.00001 0.00000 -0.00001 -0.00001 -3.14076 D114 -0.00108 -0.00001 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00200 0.00001 0.00000 0.00001 0.00001 -0.00200 D116 3.13767 0.00000 0.00000 0.00000 0.00000 3.13767 D117 0.00044 -0.00001 0.00000 -0.00001 -0.00001 0.00043 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13920 -0.00001 0.00000 -0.00001 -0.00001 -3.13921 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13103 0.00000 0.00000 0.00000 0.00000 3.13104 D122 0.00110 0.00001 0.00000 0.00001 0.00001 0.00111 D123 -0.01008 -0.00001 0.00000 -0.00001 -0.00001 -0.01008 D124 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033278 0.000006 NO RMS Displacement 0.003129 0.000004 NO Predicted change in Energy=-7.406905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995344 7.968573 6.680099 2 9 0 -2.066736 10.757359 2.806683 3 9 0 2.435232 9.548733 0.024392 4 8 0 1.047456 8.402523 4.458386 5 7 0 1.084714 11.120736 5.115140 6 7 0 2.046015 10.823462 6.013161 7 7 0 2.789996 12.363015 4.527415 8 7 0 -0.521549 7.365229 6.469804 9 7 0 3.813222 4.316188 11.954842 10 6 0 3.042254 11.596537 5.619535 11 6 0 1.549667 12.028667 4.233732 12 6 0 -0.159390 10.399233 5.116648 13 6 0 -0.094349 9.163023 4.175815 14 6 0 -1.385799 8.298747 4.350974 15 6 0 -1.352088 7.071972 3.432718 16 6 0 -1.510534 7.859633 5.781329 17 6 0 -2.199975 7.302429 8.047689 18 6 0 -0.883238 7.050326 7.759127 19 6 0 3.016415 4.788076 11.241796 20 6 0 0.117486 6.481072 8.668123 21 6 0 -0.080884 6.470601 10.055920 22 6 0 0.864710 5.914987 10.902960 23 6 0 2.038386 5.362802 10.370651 24 6 0 2.251910 5.378987 8.985917 25 6 0 1.298089 5.934316 8.146554 26 6 0 0.035941 9.646446 2.740507 27 6 0 1.183148 9.354512 2.003522 28 6 0 1.321702 9.843137 0.711824 29 6 0 0.347506 10.628549 0.110401 30 6 0 -0.802315 10.927096 0.835502 31 6 0 -0.937487 10.435585 2.124573 32 1 0 3.986242 11.612355 6.146283 33 1 0 0.955139 12.407692 3.414371 34 1 0 0.910971 8.011684 5.341015 35 1 0 -2.250703 8.919894 4.100715 36 1 0 -2.737434 7.109064 8.965232 37 1 0 -0.972992 6.921064 10.480769 38 1 0 0.710304 5.912098 11.977226 39 1 0 3.163757 4.953749 8.578912 40 1 0 1.455123 5.944318 7.073230 41 1 0 1.966978 8.757628 2.453195 42 1 0 0.493149 10.995215 -0.899969 43 1 0 -1.596380 11.536246 0.416306 44 1 0 -0.969879 11.066706 4.818359 45 1 0 -0.328725 10.076331 6.145635 46 1 0 -0.457958 6.480005 3.639189 47 1 0 -2.234411 6.445532 3.589322 48 1 0 -1.326703 7.380882 2.384429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862406 0.000000 3 F 8.734214 5.428594 0.000000 4 O 4.633417 4.239288 4.785397 0.000000 5 N 5.388145 3.923347 5.496436 2.796676 0.000000 6 N 5.831852 5.215419 6.135290 3.045553 1.348671 7 N 7.577290 5.396934 5.321960 4.327436 2.190128 8 N 2.554978 5.226146 7.419810 2.753826 4.303374 9 N 9.355181 12.639281 13.100154 8.974657 10.026374 10 C 7.123167 5.892210 5.988957 3.940713 2.076720 11 C 6.567054 4.090363 4.965164 3.667643 1.348109 12 C 4.049089 3.016979 5.778104 2.424177 1.438181 13 C 4.014215 2.882141 4.876665 1.400687 2.470863 14 C 2.850346 2.982160 5.906103 2.437834 3.827663 15 C 3.748289 3.805879 5.665229 2.929193 5.016078 16 C 1.739056 4.189832 7.180839 2.930566 4.220653 17 C 1.716584 6.278729 9.534376 4.963780 5.828250 18 C 2.543319 6.298370 8.779545 4.055972 5.237532 19 C 8.189377 11.516158 12.199664 7.934462 9.020531 20 C 3.981785 7.577198 9.460263 4.720033 5.923319 21 C 4.704697 8.652823 10.790612 6.028090 6.884307 22 C 6.078634 9.878849 11.576438 6.910411 7.787624 23 C 6.763776 10.157110 11.168016 6.721364 7.853897 24 C 6.289391 9.260698 9.885814 5.575932 7.022318 25 C 4.972149 7.943426 8.962512 4.444935 6.011153 26 C 5.246364 2.379025 3.625386 2.349811 2.985353 27 C 6.422694 3.629710 2.349977 2.636484 3.579302 28 C 7.600736 4.087267 1.341337 4.023345 4.591036 29 C 7.836521 3.621477 2.352020 4.934581 5.082631 30 C 6.908078 2.348005 3.611024 4.787526 4.681204 31 C 5.574382 1.357946 4.070933 3.676958 3.674536 32 H 7.893329 6.965809 6.643924 4.667814 3.118302 33 H 6.780640 3.496372 4.675070 4.140032 2.136740 34 H 4.129686 4.777898 5.740416 0.974893 3.122084 35 H 2.848285 2.254914 6.242582 3.357596 4.122835 36 H 2.455017 7.189410 10.613533 6.025785 6.747261 37 H 4.430833 8.648990 11.307363 6.522732 7.117681 38 H 6.783839 10.737195 12.612325 7.927726 8.623127 39 H 7.115419 9.713834 9.737784 5.775077 7.372372 40 H 4.904979 7.332958 7.977377 3.611977 5.546767 41 H 6.566122 4.516052 2.596959 2.234370 3.667236 42 H 8.876237 4.510971 2.591995 5.978401 6.045431 43 H 7.343057 2.557695 4.511951 5.757473 5.425860 44 H 4.143309 2.312063 6.072985 3.361114 2.076620 45 H 3.440807 3.825321 6.737020 2.746328 2.037281 46 H 4.230992 4.645104 5.554673 2.575544 5.108292 47 H 3.528679 4.385486 6.644106 3.918639 5.933147 48 H 4.645699 3.482319 4.941812 3.313861 5.220940 6 7 8 9 10 6 N 0.000000 7 N 2.265209 0.000000 8 N 4.331314 6.302148 0.000000 9 N 8.987281 10.998413 7.627093 0.000000 10 C 1.321014 1.357884 5.597108 9.681632 0.000000 11 C 2.205730 1.317745 5.571140 11.145472 2.082066 12 C 2.418164 3.592006 3.341761 9.977274 3.454990 13 C 3.273234 4.322386 2.945666 9.963644 4.224287 14 C 4.573226 5.829808 2.471401 10.035408 5.665008 15 C 5.681502 6.808109 3.162228 10.339313 6.675635 16 C 4.635415 6.351953 1.302507 8.888794 5.892242 17 C 5.879235 7.931057 2.304513 7.768013 7.198351 18 C 5.085811 7.222276 1.375623 6.865586 6.376157 19 C 8.044016 10.124914 6.475401 1.168766 8.829815 20 C 5.442830 7.673658 2.454120 5.398862 6.634466 21 C 6.309913 8.574780 3.722201 4.838539 7.463962 22 C 7.028424 9.269917 4.865983 3.515159 8.058306 23 C 6.986172 9.149388 5.077361 2.599058 7.901918 24 C 6.206608 8.303278 4.238875 3.518772 7.114429 25 C 5.386512 7.526760 2.858336 4.842240 6.441171 26 C 4.016967 4.261173 4.407085 11.295286 4.596691 27 C 4.356553 4.243004 5.177925 11.459964 4.643114 28 C 5.439655 4.802542 6.533907 12.773422 5.488200 29 C 6.145364 5.337054 7.200453 13.861742 6.208803 30 C 5.910319 5.347595 6.671662 13.734883 6.173802 31 C 4.916589 4.835572 5.336770 12.516008 5.422260 32 H 2.098703 2.148308 6.201848 9.327559 1.081123 33 H 3.233187 2.146523 6.078051 12.107052 3.142732 34 H 3.105833 4.809028 1.934989 8.113105 4.179845 35 H 5.073737 6.119297 3.319570 10.938584 6.122633 36 H 6.737422 8.823304 3.347078 7.723278 8.045862 37 H 6.656023 8.900412 4.060656 5.645008 7.849449 38 H 7.840643 10.071699 5.827585 3.489345 8.841440 39 H 6.502765 8.452902 4.883140 3.496455 7.273191 40 H 5.027817 7.032974 2.508055 5.660528 6.048123 41 H 4.116706 4.240113 4.925920 10.649709 4.386494 42 H 7.087472 6.050031 8.277679 14.861981 7.025914 43 H 6.715645 6.068365 7.429501 14.646872 6.970951 44 H 3.253050 3.987696 4.077891 10.925975 4.125508 45 H 2.493019 4.192133 2.737214 9.169616 3.735145 46 H 5.547183 6.778491 2.966487 9.595581 6.507853 47 H 6.585082 7.819289 3.475185 10.539920 7.648386 48 H 6.032767 6.808909 4.163989 11.287337 6.879349 11 12 13 14 15 11 C 0.000000 12 C 2.521006 0.000000 13 C 3.304249 1.554868 0.000000 14 C 4.747948 2.549975 1.563808 0.000000 15 C 5.799192 3.915203 2.550802 1.532745 0.000000 16 C 5.398216 2.952450 2.506408 1.501431 2.482234 17 C 7.137465 4.727069 4.784023 3.914234 4.697870 18 C 6.567443 4.326873 4.233906 3.664237 4.351794 19 C 10.182852 8.893158 8.873844 8.898749 9.234810 20 C 7.245052 5.295434 5.236274 4.919511 5.469761 21 C 8.212713 6.311634 6.467222 6.131177 6.770851 22 C 9.073304 7.391796 7.531535 7.326365 7.877648 23 C 9.073829 7.602658 7.574050 7.522056 7.908951 24 C 8.203331 6.781481 6.554460 6.575761 6.833230 25 C 7.246694 5.589281 5.303791 5.215383 5.526116 26 C 3.193127 2.500177 1.520125 2.535989 3.005611 27 C 3.501326 3.547591 2.527355 3.636573 3.698650 28 C 4.151187 4.680315 3.803550 4.791567 4.715058 29 C 4.517454 5.037067 4.344030 5.139532 5.155157 30 C 4.277061 4.361215 3.843287 4.428003 4.680786 31 C 3.629380 3.091806 2.556929 3.118320 3.632771 32 H 3.125390 4.440504 5.151038 6.562161 7.515070 33 H 1.080961 2.858991 3.494152 4.820855 5.813221 34 H 4.215466 2.626100 1.921963 2.517487 3.105816 35 H 4.911719 2.755749 2.171316 1.093852 2.160682 36 H 8.060324 5.681824 5.843215 4.953144 5.703444 37 H 8.454400 6.444642 6.749136 6.296253 7.059852 38 H 9.903466 8.243681 8.489876 8.261323 8.866081 39 H 8.458152 7.258366 6.908003 7.054285 7.166802 40 H 6.714982 5.126513 4.599559 4.585286 4.733431 41 H 3.747553 3.782894 2.716769 3.879852 3.849299 42 H 5.342204 6.081174 5.428229 6.194658 6.129348 43 H 4.971201 5.044894 4.692781 5.099741 5.393344 44 H 2.759578 1.091507 2.191672 2.837786 4.245466 45 H 3.315923 1.091675 2.183863 2.738251 4.175328 46 H 5.930572 4.199092 2.760210 2.162256 1.092028 47 H 6.775390 4.719129 3.508360 2.175928 1.093364 48 H 5.770211 4.235337 2.811366 2.171006 1.093151 16 17 18 19 20 16 C 0.000000 17 C 2.433556 0.000000 18 C 2.227143 1.371357 0.000000 19 C 7.729452 6.613246 5.696846 0.000000 20 C 3.589493 2.535782 1.466892 4.230109 0.000000 21 C 4.716507 3.035701 2.501022 3.718932 1.401942 22 C 5.971142 4.412467 3.772002 2.452463 2.423488 23 C 6.315923 5.207880 4.266577 1.430295 2.799820 24 C 5.529826 4.939553 3.758662 2.454106 2.423087 25 C 4.146022 3.757388 2.480678 3.721160 1.401713 26 C 3.851089 6.217710 5.724620 10.235180 6.720333 27 C 4.874670 7.224162 6.534999 10.467040 7.335475 28 C 6.136427 8.524806 7.894684 11.802797 8.721027 29 C 6.578650 8.975148 8.533547 12.850765 9.512575 30 C 5.862773 8.191904 7.935520 12.671276 9.053348 31 C 4.509520 6.818639 6.573517 11.430287 7.718108 32 H 6.665633 7.775608 6.864780 8.571791 6.903406 33 H 5.689189 7.581958 7.138480 11.116473 7.964194 34 H 2.465904 4.184150 3.160801 7.045833 3.747271 35 H 2.120488 4.265838 4.330038 9.788233 5.693627 36 H 3.493691 1.080804 2.212732 6.608820 2.938233 37 H 4.822303 2.751510 2.726187 4.587392 2.160652 38 H 6.863975 5.083700 4.650515 2.668788 3.409593 39 H 6.174110 5.879466 4.630966 2.672098 3.408877 40 H 3.759329 4.019176 2.676124 4.599073 2.149665 41 H 4.896525 7.125971 6.260314 9.700421 6.872311 42 H 7.647638 10.047396 9.614393 13.867874 10.586170 43 H 6.504485 8.748002 8.634181 13.564915 9.827747 44 H 3.391893 5.109939 4.978647 9.827119 6.085317 45 H 2.538335 3.848885 3.473838 8.070097 4.414514 46 H 2.756819 4.811016 4.180911 8.528395 5.061750 47 H 2.707133 4.540099 4.424785 9.427550 5.597044 48 H 3.435392 5.730730 5.403083 10.199915 6.510003 21 22 23 24 25 21 C 0.000000 22 C 1.385760 0.000000 23 C 2.411966 1.402062 0.000000 24 C 2.788989 2.426247 1.401193 0.000000 25 C 2.415543 2.790335 2.412732 1.386613 0.000000 26 C 7.975895 9.013117 8.976552 7.882060 6.678194 27 C 8.646146 9.546294 9.309889 8.105609 7.031913 28 C 10.032616 10.931536 10.671457 9.447462 8.399682 29 C 10.788207 11.788321 11.655896 10.486155 9.355169 30 C 10.266300 11.368990 11.399562 10.321777 9.098958 31 C 8.908486 10.037121 10.128512 9.100521 7.843690 32 H 7.633112 8.051704 7.790786 7.065854 6.592979 33 H 8.968420 9.911728 9.959605 9.062363 8.025943 34 H 5.058562 5.944200 5.795247 4.691964 3.512317 35 H 6.794971 8.062618 8.388164 7.528397 6.154382 36 H 2.941852 4.260991 5.275707 5.280828 4.282022 37 H 1.085942 2.137190 3.392448 3.874607 3.402946 38 H 2.151585 1.085309 2.155600 3.407152 3.875568 39 H 3.874286 3.407462 2.155020 1.085332 2.151549 40 H 3.395987 3.875085 3.398727 2.147753 1.084797 41 H 8.199126 8.982992 8.614874 7.360221 6.390058 42 H 11.867315 12.855191 12.694043 11.505043 10.397125 43 H 10.994528 12.150121 12.264254 11.232071 9.975786 44 H 7.024709 8.180971 8.509531 7.752329 6.523955 45 H 5.324758 6.432201 6.758057 6.065634 4.879190 46 H 6.427808 7.404800 7.265842 6.094516 4.868040 47 H 6.815805 7.960863 8.087987 7.098439 5.788632 48 H 7.825117 8.917203 8.898102 7.771338 6.494934 26 27 28 29 30 26 C 0.000000 27 C 1.394438 0.000000 28 C 2.409860 1.387961 0.000000 29 C 2.824723 2.430098 1.388395 0.000000 30 C 2.443723 2.789149 2.387826 1.391758 0.000000 31 C 1.396308 2.383372 2.729614 2.396942 1.386203 32 H 5.573955 5.487956 6.305811 7.116189 7.183610 33 H 2.987221 3.371111 3.743671 3.801419 3.454182 34 H 3.193863 3.607787 4.995231 5.875781 5.633349 35 H 2.758040 4.047029 5.009894 5.058933 4.097353 36 H 7.271665 8.299302 9.595337 10.015571 9.187740 37 H 8.267848 9.079335 10.451623 11.092056 10.445506 38 H 9.985844 10.561655 11.947224 12.774900 12.311630 39 H 8.117365 8.156303 9.444065 10.575931 10.553246 40 H 5.873016 6.115990 7.462311 8.464622 8.296587 41 H 2.145099 1.082989 2.151066 3.407597 3.872015 42 H 3.909129 3.405623 2.147478 1.084667 2.166732 43 H 3.411412 3.873628 3.386614 2.167069 1.085048 44 H 2.710402 3.935790 4.859228 4.908397 3.988824 45 H 3.451475 4.468096 5.683713 6.098056 5.398667 46 H 3.328350 3.692076 4.800762 5.505591 5.268383 47 H 4.015076 4.759898 5.698215 6.022193 5.451498 48 H 2.667653 3.215534 3.984264 4.303664 3.905098 31 32 33 34 35 31 C 0.000000 32 H 6.465450 0.000000 33 H 3.022386 4.157341 0.000000 34 H 4.431432 4.803184 4.799873 0.000000 35 H 2.815491 7.094588 4.786776 3.515590 0.000000 36 H 7.816659 8.569359 8.516020 5.221162 5.213400 37 H 9.065270 8.086407 9.151762 5.581742 6.806832 38 H 10.965943 8.787752 10.750588 6.963320 8.936097 39 H 9.408997 7.136610 9.333367 4.990991 8.068516 40 H 7.098258 6.276339 7.443953 2.751486 5.605627 41 H 3.370378 5.085842 3.907766 3.164030 4.530948 42 H 3.392309 7.888741 4.563119 6.930073 6.069804 43 H 2.136299 8.000256 4.032129 6.554548 4.565994 44 H 2.766920 5.159869 2.734067 3.625454 2.600832 45 H 4.082719 4.580208 3.813575 2.539099 3.035300 46 H 4.262701 7.237226 6.097938 2.667624 3.062679 47 H 4.443874 8.481192 6.763962 3.926155 2.526708 48 H 3.090343 7.764296 5.615728 3.761183 2.483540 36 37 38 39 40 36 H 0.000000 37 H 2.333549 0.000000 38 H 4.731990 2.467971 0.000000 39 H 6.294337 4.959847 4.299581 0.000000 40 H 4.744874 4.296637 4.960339 2.483493 0.000000 41 H 8.200968 8.744045 10.019153 7.309322 5.433363 42 H 11.084270 12.176596 13.845844 11.553383 9.487300 43 H 9.694642 11.089722 13.061650 11.515916 9.213901 44 H 5.998644 7.017780 8.980109 8.282327 6.099502 45 H 4.749387 5.400387 7.240709 6.660264 4.595223 46 H 5.827389 6.875101 8.438614 6.312459 3.967301 47 H 5.440011 7.022062 8.905775 7.500776 5.099166 48 H 6.735801 8.117097 9.916071 8.026632 5.638007 41 42 43 44 45 41 H 0.000000 42 H 4.292165 0.000000 43 H 4.956527 2.528127 0.000000 44 H 4.421648 5.902952 4.471135 0.000000 45 H 4.543495 7.152648 6.046777 1.775832 0.000000 46 H 3.531920 6.472688 6.103159 4.763437 4.385491 47 H 4.928310 6.949311 6.032452 4.946192 4.832088 48 H 3.570503 5.211769 4.605788 4.431324 4.733717 46 47 48 46 H 0.000000 47 H 1.777487 0.000000 48 H 1.772207 1.774987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343300 0.0739551 0.0660803 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.8959521158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8415851940 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000591 -0.000263 0.000388 Rot= 1.000000 0.000002 -0.000015 -0.000017 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245475 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009067 -0.000015346 0.000008068 2 9 0.000002092 0.000011891 0.000004265 3 9 0.000002717 -0.000015083 -0.000010374 4 8 0.000014168 0.000016220 0.000024074 5 7 0.000000447 -0.000064469 -0.000031177 6 7 -0.000014768 0.000069843 0.000048854 7 7 0.000041725 -0.000036650 -0.000020880 8 7 -0.000040936 0.000008072 -0.000038511 9 7 -0.009851479 0.005831505 -0.008800221 10 6 0.000024737 -0.000013691 -0.000003978 11 6 -0.000056111 0.000055204 0.000034239 12 6 0.000011899 0.000005656 -0.000042700 13 6 0.000007660 -0.000066978 0.000005643 14 6 0.000111435 0.000104897 -0.000021229 15 6 -0.000001788 -0.000046995 0.000049110 16 6 0.000002664 -0.000013596 0.000037258 17 6 -0.000007070 0.000001261 -0.000003450 18 6 0.000009375 -0.000002570 -0.000020412 19 6 0.009595736 -0.005665995 0.008563472 20 6 -0.000041703 0.000002346 -0.000020727 21 6 0.000025687 0.000007508 0.000042824 22 6 -0.000134830 0.000045432 0.000064512 23 6 0.000313268 -0.000189330 0.000286999 24 6 0.000035197 0.000016952 -0.000151239 25 6 0.000023568 -0.000047257 0.000007705 26 6 -0.000001211 0.000013678 0.000013360 27 6 0.000013040 0.000011134 0.000018469 28 6 0.000013142 0.000010487 0.000008464 29 6 -0.000023482 -0.000014049 -0.000014565 30 6 0.000008658 0.000017824 -0.000001047 31 6 -0.000008353 0.000010238 -0.000005438 32 1 0.000001456 -0.000009503 -0.000001329 33 1 -0.000012397 0.000014314 0.000011985 34 1 -0.000007504 -0.000005152 -0.000027894 35 1 -0.000036855 -0.000056272 -0.000005534 36 1 -0.000002213 0.000002473 0.000001716 37 1 0.000003527 -0.000000860 0.000003494 38 1 -0.000001463 -0.000007213 -0.000005332 39 1 0.000000080 0.000010001 0.000003775 40 1 0.000012387 0.000013833 0.000003374 41 1 -0.000004709 -0.000011457 -0.000004266 42 1 0.000000186 0.000001579 0.000000422 43 1 -0.000001765 -0.000002038 0.000000523 44 1 -0.000013110 -0.000013608 0.000011632 45 1 0.000000833 -0.000001256 0.000000577 46 1 0.000003893 0.000003660 -0.000006594 47 1 -0.000010877 0.000012466 -0.000016830 48 1 -0.000016020 0.000000894 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851479 RMS 0.001679879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439465 RMS 0.000896008 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 ITU= -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00318031 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 0.00000 0.00000 0.00000 0.00000 3.28634 R2 3.24387 -0.00002 0.00000 -0.00007 -0.00007 3.24380 R3 2.56615 0.00000 0.00000 0.00001 0.00001 2.56616 R4 2.53476 0.00001 0.00000 0.00004 0.00004 2.53480 R5 2.64691 -0.00000 0.00000 -0.00001 -0.00001 2.64691 R6 1.84228 -0.00002 0.00000 -0.00008 -0.00008 1.84220 R7 2.54862 0.00002 0.00000 0.00006 0.00006 2.54868 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71777 -0.00000 0.00000 -0.00001 -0.00001 2.71776 R10 2.49636 0.00000 0.00000 0.00000 0.00000 2.49636 R11 2.56603 0.00000 0.00000 0.00001 0.00001 2.56604 R12 2.49018 0.00004 0.00000 0.00013 0.00013 2.49031 R13 2.46138 -0.00007 0.00000 -0.00023 -0.00023 2.46115 R14 2.59955 -0.00001 0.00000 -0.00003 -0.00003 2.59952 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00001 0.00001 2.04273 R18 2.93827 0.00000 0.00000 0.00001 0.00001 2.93828 R19 2.06265 -0.00000 0.00000 -0.00001 -0.00001 2.06264 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95517 -0.00001 0.00000 -0.00005 -0.00005 2.95512 R22 2.87262 0.00000 0.00000 0.00000 0.00000 2.87262 R23 2.89647 0.00001 0.00000 0.00002 0.00002 2.89649 R24 2.83729 -0.00001 0.00000 -0.00003 -0.00003 2.83726 R25 2.06708 -0.00000 0.00000 -0.00000 -0.00000 2.06708 R26 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R29 2.59149 -0.00000 0.00000 -0.00001 -0.00001 2.59148 R30 2.04242 0.00000 0.00000 0.00001 0.00001 2.04243 R31 2.77202 -0.00002 0.00000 -0.00007 -0.00007 2.77196 R32 2.70287 -0.00039 0.00000 -0.00133 -0.00133 2.70153 R33 2.64929 0.00004 0.00000 0.00015 0.00015 2.64944 R34 2.64885 0.00004 0.00000 0.00014 0.00014 2.64899 R35 2.61871 -0.00003 0.00000 -0.00012 -0.00012 2.61859 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05213 R37 2.64951 0.00011 0.00000 0.00040 0.00040 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00012 0.00000 0.00040 0.00040 2.64827 R40 2.62032 -0.00003 0.00000 -0.00012 -0.00012 2.62020 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63511 0.00000 0.00000 0.00001 0.00001 2.63512 R44 2.63864 0.00002 0.00000 0.00007 0.00007 2.63871 R45 2.62287 0.00001 0.00000 0.00004 0.00004 2.62290 R46 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62369 0.00002 0.00000 0.00006 0.00006 2.62375 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61954 0.00000 0.00000 0.00001 0.00001 2.61956 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56263 -0.00000 0.00000 -0.00001 -0.00001 1.56261 A2 1.86105 -0.00001 0.00000 -0.00002 -0.00002 1.86103 A3 1.91555 -0.00001 0.00000 -0.00002 -0.00002 1.91552 A4 2.10054 0.00001 0.00000 0.00002 0.00002 2.10056 A5 2.26128 0.00000 0.00000 0.00000 0.00000 2.26128 A6 1.78251 0.00002 0.00000 0.00006 0.00006 1.78257 A7 1.78328 0.00001 0.00000 0.00002 0.00002 1.78330 A8 1.96348 -0.00000 0.00000 -0.00002 -0.00002 1.96347 A9 2.01516 -0.00001 0.00000 -0.00004 -0.00004 2.01512 A10 2.11984 0.00000 0.00000 0.00000 0.00000 2.11984 A11 2.14816 0.00001 0.00000 0.00003 0.00003 2.14819 A12 1.92815 -0.00001 0.00000 -0.00002 -0.00002 1.92814 A13 2.14366 -0.00000 0.00000 -0.00001 -0.00001 2.14365 A14 2.21137 0.00001 0.00000 0.00002 0.00002 2.21139 A15 1.94125 -0.00000 0.00000 -0.00002 -0.00002 1.94124 A16 1.91269 0.00001 0.00000 0.00004 0.00004 1.91273 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93039 0.00001 0.00000 0.00002 0.00002 1.93041 A19 1.91948 -0.00001 0.00000 -0.00003 -0.00003 1.91945 A20 1.90000 -0.00000 0.00000 -0.00002 -0.00002 1.89998 A21 1.92166 -0.00001 0.00000 -0.00002 -0.00002 1.92163 A22 1.92894 -0.00000 0.00000 -0.00001 -0.00001 1.92892 A23 1.86845 0.00001 0.00000 0.00002 0.00002 1.86847 A24 1.91462 0.00001 0.00000 0.00002 0.00002 1.91464 A25 1.89871 0.00001 0.00000 0.00002 0.00002 1.89873 A26 1.93082 -0.00001 0.00000 -0.00002 -0.00002 1.93080 A27 1.93594 0.00001 0.00000 0.00004 0.00004 1.93597 A28 1.91447 0.00001 0.00000 0.00002 0.00002 1.91449 A29 1.88970 0.00004 0.00000 0.00012 0.00012 1.88982 A30 1.91609 -0.00001 0.00000 -0.00004 -0.00004 1.91605 A31 1.91221 -0.00002 0.00000 -0.00008 -0.00008 1.91213 A32 1.89478 -0.00001 0.00000 -0.00005 -0.00005 1.89473 A33 1.91623 0.00001 0.00000 0.00003 0.00003 1.91626 A34 1.93373 -0.00000 0.00000 -0.00001 -0.00001 1.93372 A35 1.92713 -0.00001 0.00000 -0.00002 -0.00002 1.92711 A36 1.89977 0.00001 0.00000 0.00003 0.00003 1.89980 A37 1.89176 0.00000 0.00000 0.00001 0.00001 1.89177 A38 1.89442 -0.00001 0.00000 -0.00003 -0.00003 1.89438 A39 1.98110 0.00001 0.00000 0.00004 0.00004 1.98114 A40 2.14714 0.00000 0.00000 0.00001 0.00001 2.14715 A41 2.15494 -0.00002 0.00000 -0.00005 -0.00005 2.15489 A42 1.92686 -0.00001 0.00000 -0.00005 -0.00005 1.92681 A43 2.11223 0.00001 0.00000 0.00002 0.00002 2.11225 A44 2.24364 0.00001 0.00000 0.00003 0.00003 2.24368 A45 1.99061 0.00001 0.00000 0.00003 0.00003 1.99065 A46 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 A47 2.20929 -0.00000 0.00000 -0.00001 -0.00001 2.20927 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08908 -0.00001 0.00000 -0.00004 -0.00004 2.08903 A50 2.07671 0.00003 0.00000 0.00009 0.00009 2.07679 A51 2.10775 0.00001 0.00000 0.00003 0.00003 2.10778 A52 2.09488 0.00000 0.00000 0.00000 0.00000 2.09489 A53 2.08031 -0.00001 0.00000 -0.00003 -0.00003 2.08027 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09090 A55 2.10484 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09373 -0.00001 0.00000 -0.00004 -0.00004 2.09369 A58 2.09711 -0.00000 0.00000 -0.00000 -0.00000 2.09711 A59 2.09234 0.00001 0.00000 0.00004 0.00004 2.09238 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08760 0.00001 0.00000 0.00004 0.00004 2.08764 A62 2.10347 0.00001 0.00000 0.00005 0.00005 2.10352 A63 2.10638 0.00001 0.00000 0.00003 0.00003 2.10641 A64 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A65 2.09792 -0.00001 0.00000 -0.00003 -0.00003 2.09789 A66 2.09782 -0.00000 0.00000 -0.00001 -0.00001 2.09781 A67 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A68 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A69 2.09473 -0.00000 0.00000 -0.00001 -0.00001 2.09472 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10388 0.00000 0.00000 0.00000 0.00000 2.10389 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07678 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06617 0.00000 0.00000 0.00001 0.00001 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12202 -0.00000 0.00000 -0.00001 -0.00001 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12205 0.00000 0.00000 0.00001 0.00001 2.12205 A80 2.07941 -0.00000 0.00000 -0.00001 -0.00001 2.07940 A81 2.08527 0.00000 0.00000 0.00001 0.00001 2.08528 A82 2.05351 -0.00000 0.00000 -0.00001 -0.00001 2.05350 A83 2.14435 0.00000 0.00000 0.00000 0.00000 2.14435 A84 3.14006 -0.00002 0.00000 -0.00008 -0.00008 3.13998 A85 3.14477 0.00000 0.00000 0.00001 0.00001 3.14478 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D2 -3.13946 0.00000 0.00000 0.00001 0.00001 -3.13945 D3 0.00833 0.00001 0.00000 0.00003 0.00003 0.00836 D4 -3.10372 -0.00001 0.00000 -0.00004 -0.00004 -3.10375 D5 1.19134 0.00001 0.00000 0.00003 0.00003 1.19137 D6 -0.92662 0.00001 0.00000 0.00003 0.00003 -0.92659 D7 -3.03061 0.00002 0.00000 0.00005 0.00005 -3.03056 D8 0.01295 -0.00004 0.00000 -0.00015 -0.00015 0.01279 D9 3.04950 -0.00004 0.00000 -0.00013 -0.00013 3.04936 D10 -0.01586 0.00005 0.00000 0.00018 0.00018 -0.01569 D11 3.12872 0.00002 0.00000 0.00007 0.00007 3.12879 D12 -3.03982 0.00004 0.00000 0.00015 0.00015 -3.03967 D13 0.10476 0.00001 0.00000 0.00005 0.00005 0.10480 D14 -1.58931 0.00001 0.00000 0.00005 0.00005 -1.58927 D15 2.55394 -0.00000 0.00000 -0.00000 -0.00000 2.55394 D16 0.50169 -0.00000 0.00000 -0.00000 -0.00000 0.50169 D17 1.42392 0.00002 0.00000 0.00007 0.00007 1.42400 D18 -0.71601 0.00001 0.00000 0.00003 0.00003 -0.71598 D19 -2.76825 0.00001 0.00000 0.00002 0.00002 -2.76823 D20 -0.00641 0.00003 0.00000 0.00009 0.00009 -0.00632 D21 3.12746 0.00002 0.00000 0.00008 0.00008 3.12754 D22 -0.00264 0.00000 0.00000 0.00001 0.00001 -0.00263 D23 -3.13638 0.00001 0.00000 0.00002 0.00002 -3.13636 D24 0.01091 -0.00003 0.00000 -0.00011 -0.00011 0.01080 D25 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13381 D26 -0.00678 -0.00001 0.00000 -0.00003 -0.00003 -0.00681 D27 3.13170 -0.00001 0.00000 -0.00004 -0.00004 3.13167 D28 0.01359 0.00002 0.00000 0.00005 0.00005 0.01364 D29 3.14110 0.00003 0.00000 0.00010 0.00010 3.14121 D30 0.88109 -0.00000 0.00000 -0.00001 -0.00001 0.88108 D31 3.00757 -0.00001 0.00000 -0.00003 -0.00003 3.00754 D32 -1.16140 -0.00001 0.00000 -0.00003 -0.00003 -1.16143 D33 3.01078 0.00001 0.00000 0.00005 0.00005 3.01083 D34 -1.14592 0.00001 0.00000 0.00003 0.00003 -1.14589 D35 0.96829 0.00001 0.00000 0.00003 0.00003 0.96832 D36 -1.17320 0.00001 0.00000 0.00002 0.00002 -1.17317 D37 0.95328 0.00000 0.00000 0.00001 0.00001 0.95329 D38 3.06750 0.00000 0.00000 0.00000 0.00000 3.06750 D39 -1.02140 0.00002 0.00000 0.00006 0.00006 -1.02134 D40 1.09822 0.00001 0.00000 0.00004 0.00004 1.09826 D41 -3.12008 0.00002 0.00000 0.00006 0.00006 -3.12001 D42 3.13967 0.00003 0.00000 0.00009 0.00009 3.13976 D43 -1.02389 0.00002 0.00000 0.00007 0.00007 -1.02383 D44 1.04099 0.00003 0.00000 0.00009 0.00009 1.04108 D45 1.04492 0.00002 0.00000 0.00007 0.00007 1.04499 D46 -3.11864 0.00001 0.00000 0.00005 0.00005 -3.11860 D47 -1.05376 0.00002 0.00000 0.00007 0.00007 -1.05369 D48 -0.05159 0.00003 0.00000 0.00010 0.00010 -0.05150 D49 3.13815 0.00002 0.00000 0.00007 0.00007 3.13822 D50 2.02455 0.00003 0.00000 0.00009 0.00009 2.02464 D51 -1.06889 0.00002 0.00000 0.00006 0.00006 -1.06883 D52 -2.15438 0.00003 0.00000 0.00011 0.00011 -2.15427 D53 1.03536 0.00002 0.00000 0.00008 0.00008 1.03544 D54 0.99804 -0.00001 0.00000 -0.00005 -0.00005 0.99799 D55 3.09699 0.00000 0.00000 0.00000 0.00000 3.09699 D56 -1.08681 -0.00002 0.00000 -0.00006 -0.00006 -1.08687 D57 -1.12063 -0.00002 0.00000 -0.00006 -0.00006 -1.12069 D58 0.97832 -0.00000 0.00000 -0.00002 -0.00002 0.97831 D59 3.07771 -0.00002 0.00000 -0.00008 -0.00008 3.07763 D60 3.08328 0.00002 0.00000 0.00008 0.00008 3.08335 D61 -1.10095 0.00004 0.00000 0.00012 0.00012 -1.10083 D62 0.99843 0.00002 0.00000 0.00006 0.00006 0.99849 D63 2.33235 0.00003 0.00000 0.00011 0.00011 2.33245 D64 -0.80585 0.00003 0.00000 0.00011 0.00011 -0.80574 D65 -1.81934 0.00004 0.00000 0.00013 0.00013 -1.81921 D66 1.32565 0.00004 0.00000 0.00014 0.00014 1.32579 D67 0.27062 -0.00001 0.00000 -0.00002 -0.00002 0.27059 D68 -2.86758 -0.00000 0.00000 -0.00002 -0.00002 -2.86760 D69 -0.01401 -0.00002 0.00000 -0.00005 -0.00005 -0.01406 D70 -3.14032 -0.00003 0.00000 -0.00011 -0.00011 -3.14043 D71 3.09521 0.00001 0.00000 0.00002 0.00002 3.09523 D72 -0.03110 -0.00001 0.00000 -0.00003 -0.00003 -0.03114 D73 2.84416 0.00000 0.00000 0.00001 0.00001 2.84417 D74 -0.29782 0.00002 0.00000 0.00007 0.00007 -0.29775 D75 -0.31344 0.00002 0.00000 0.00007 0.00007 -0.31338 D76 2.82776 0.00004 0.00000 0.00013 0.00013 2.82789 D77 3.12760 0.00001 0.00000 0.00004 0.00004 3.12764 D78 -0.03813 0.00001 0.00000 0.00005 0.00005 -0.03808 D79 -0.01360 -0.00001 0.00000 -0.00002 -0.00002 -0.01362 D80 3.10385 -0.00000 0.00000 -0.00001 -0.00001 3.10383 D81 -3.13046 -0.00003 0.00000 -0.00009 -0.00009 -3.13055 D82 0.00387 -0.00000 0.00000 -0.00001 -0.00001 0.00386 D83 0.01076 -0.00001 0.00000 -0.00003 -0.00003 0.01073 D84 -3.13810 0.00002 0.00000 0.00005 0.00005 -3.13805 D85 0.00652 0.00001 0.00000 0.00005 0.00005 0.00657 D86 3.13706 0.00000 0.00000 0.00001 0.00001 3.13707 D87 -3.11113 0.00001 0.00000 0.00004 0.00004 -3.11109 D88 0.01941 0.00000 0.00000 0.00001 0.00001 0.01941 D89 -3.14125 -0.00002 0.00000 -0.00006 -0.00006 -3.14130 D90 0.00356 -0.00001 0.00000 -0.00003 -0.00003 0.00353 D91 0.01129 -0.00001 0.00000 -0.00002 -0.00002 0.01127 D92 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13845 0.00000 0.00000 0.00001 0.00001 3.13846 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00636 -0.00000 0.00000 -0.00002 -0.00002 -0.00638 D96 3.13750 -0.00001 0.00000 -0.00002 -0.00002 3.13747 D97 -0.00088 0.00001 0.00000 0.00005 0.00005 -0.00083 D98 -3.13513 -0.00001 0.00000 -0.00004 -0.00004 -3.13516 D99 3.13843 0.00002 0.00000 0.00006 0.00006 3.13848 D100 0.00418 -0.00001 0.00000 -0.00003 -0.00003 0.00415 D101 -3.09635 -0.00002 0.00000 -0.00008 -0.00008 -3.09643 D102 0.02971 0.00000 0.00000 0.00000 0.00000 0.02971 D103 -0.00049 -0.00001 0.00000 -0.00005 -0.00005 -0.00053 D104 3.12557 0.00001 0.00000 0.00003 0.00003 3.12560 D105 -0.03604 0.00002 0.00000 0.00006 0.00006 -0.03598 D106 3.09369 0.00001 0.00000 0.00005 0.00005 3.09374 D107 -3.13080 0.00001 0.00000 0.00003 0.00003 -3.13076 D108 -0.00107 0.00001 0.00000 0.00002 0.00002 -0.00105 D109 3.14081 0.00002 0.00000 0.00007 0.00007 3.14088 D110 0.00204 0.00001 0.00000 0.00003 0.00003 0.00207 D111 0.01492 -0.00000 0.00000 -0.00001 -0.00001 0.01492 D112 -3.12384 -0.00001 0.00000 -0.00005 -0.00005 -3.12389 D113 -3.14076 -0.00001 0.00000 -0.00002 -0.00002 -3.14078 D114 -0.00109 -0.00001 0.00000 -0.00004 -0.00004 -0.00113 D115 -0.00200 0.00001 0.00000 0.00002 0.00002 -0.00198 D116 3.13767 0.00000 0.00000 0.00000 0.00000 3.13768 D117 0.00043 -0.00001 0.00000 -0.00005 -0.00005 0.00038 D118 3.14153 -0.00000 0.00000 -0.00001 -0.00001 3.14152 D119 -3.13921 -0.00001 0.00000 -0.00003 -0.00003 -3.13924 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13104 0.00000 0.00000 0.00001 0.00001 3.13105 D122 0.00111 0.00001 0.00000 0.00003 0.00003 0.00113 D123 -0.01008 -0.00001 0.00000 -0.00002 -0.00002 -0.01010 D124 -3.14001 -0.00000 0.00000 -0.00001 -0.00001 -3.14002 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032426 0.000006 NO RMS Displacement 0.003180 0.000004 NO Predicted change in Energy=-9.437531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994977 7.967846 6.680525 2 9 0 -2.066553 10.757329 2.807476 3 9 0 2.434965 9.548429 0.024472 4 8 0 1.047743 8.402160 4.458675 5 7 0 1.085070 11.120258 5.115694 6 7 0 2.046498 10.822845 6.013583 7 7 0 2.790441 12.362457 4.527907 8 7 0 -0.521161 7.364892 6.470058 9 7 0 3.796063 4.328093 11.938386 10 6 0 3.042799 11.595815 5.619898 11 6 0 1.549944 12.028325 4.234387 12 6 0 -0.159048 10.398785 5.117228 13 6 0 -0.094087 9.162672 4.176253 14 6 0 -1.385484 8.298364 4.351419 15 6 0 -1.351817 7.071605 3.433122 16 6 0 -1.510161 7.859153 5.781730 17 6 0 -2.199504 7.301743 8.048026 18 6 0 -0.882744 7.049895 7.759369 19 6 0 3.017184 4.789029 11.241427 20 6 0 0.118123 6.480864 8.668290 21 6 0 -0.080257 6.470339 10.056167 22 6 0 0.865423 5.915018 10.903201 23 6 0 2.039427 5.363148 10.370735 24 6 0 2.252959 5.379429 8.985788 25 6 0 1.298911 5.934453 8.146584 26 6 0 0.036062 9.646223 2.740974 27 6 0 1.183165 9.354262 2.003825 28 6 0 1.321562 9.842928 0.712105 29 6 0 0.347302 10.628443 0.110841 30 6 0 -0.802384 10.927062 0.836127 31 6 0 -0.937417 10.435488 2.125196 32 1 0 3.986872 11.611423 6.146503 33 1 0 0.955309 12.407532 3.415181 34 1 0 0.911299 8.011236 5.341228 35 1 0 -2.250496 8.919391 4.101243 36 1 0 -2.736891 7.108273 8.965594 37 1 0 -0.972487 6.920549 10.481017 38 1 0 0.711036 5.912063 11.977459 39 1 0 3.164924 4.954525 8.578725 40 1 0 1.455885 5.944584 7.073255 41 1 0 1.967001 8.757273 2.453350 42 1 0 0.492814 10.995131 -0.899539 43 1 0 -1.596468 11.536288 0.417075 44 1 0 -0.969581 11.066282 4.819126 45 1 0 -0.328279 10.075737 6.146187 46 1 0 -0.457658 6.479642 3.639474 47 1 0 -2.234133 6.445166 3.589765 48 1 0 -1.326554 7.380565 2.384845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862478 0.000000 3 F 8.734160 5.428647 0.000000 4 O 4.633447 4.239354 4.785444 0.000000 5 N 5.388244 3.923304 5.496673 2.796627 0.000000 6 N 5.832007 5.215420 6.135511 3.045483 1.348704 7 N 7.577429 5.396916 5.322222 4.327324 2.190170 8 N 2.554920 5.226029 7.419710 2.753733 4.303144 9 N 9.327976 12.612647 13.078450 8.949713 10.001605 10 C 7.123329 5.892220 5.989161 3.940573 2.076796 11 C 6.567144 4.090300 4.965534 3.667640 1.348109 12 C 4.049180 3.016966 5.778250 2.424159 1.438177 13 C 4.014243 2.882205 4.876700 1.400684 2.470851 14 C 2.850341 2.982302 5.906011 2.437801 3.827641 15 C 3.748179 3.806159 5.665093 2.929169 5.016080 16 C 1.739058 4.189891 7.180787 2.930564 4.220620 17 C 1.716546 6.278704 9.534323 4.963766 5.828212 18 C 2.543240 6.298232 8.779436 4.055858 5.237286 19 C 8.188577 11.515056 12.198810 7.933419 9.018987 20 C 3.981672 7.576945 9.460090 4.719791 5.922828 21 C 4.704581 8.652582 10.790546 6.027954 6.883894 22 C 6.078469 9.878523 11.576350 6.910212 7.787040 23 C 6.763677 10.156730 11.167730 6.720974 7.853061 24 C 6.289274 9.260212 9.885286 5.575320 7.021303 25 C 4.972072 7.943083 8.962151 4.444473 6.010374 26 C 5.246352 2.379068 3.625422 2.349828 2.985380 27 C 6.422658 3.629754 2.350010 2.636499 3.579398 28 C 7.600689 4.087300 1.341356 4.023379 4.591197 29 C 7.836475 3.621484 2.352068 4.934634 5.082788 30 C 6.908069 2.348010 3.611072 4.787584 4.681293 31 C 5.574390 1.357952 4.070980 3.677011 3.674566 32 H 7.893481 6.965811 6.644067 4.667613 3.118376 33 H 6.780711 3.496301 4.675549 4.140100 2.136740 34 H 4.129720 4.777921 5.740420 0.974853 3.122031 35 H 2.848225 2.255146 6.242539 3.357629 4.122975 36 H 2.454998 7.189394 10.613488 6.025772 6.747232 37 H 4.430693 8.648763 11.307335 6.522661 7.117428 38 H 6.783678 10.736862 12.612256 7.927551 8.622587 39 H 7.115311 9.713301 9.737148 5.774379 7.371203 40 H 4.904895 7.332596 7.976945 3.611411 5.545913 41 H 6.566082 4.516103 2.596992 2.234384 3.667366 42 H 8.876177 4.510972 2.592044 5.978454 6.045615 43 H 7.343051 2.557689 4.512003 5.757529 5.425933 44 H 4.143349 2.312041 6.073180 3.361111 2.076645 45 H 3.440930 3.825331 6.737134 2.746269 2.037276 46 H 4.230925 4.645360 5.554544 2.575539 5.108282 47 H 3.528489 4.385751 6.643948 3.918615 5.933132 48 H 4.645579 3.482636 4.941662 3.313868 5.220994 6 7 8 9 10 6 N 0.000000 7 N 2.265190 0.000000 8 N 4.331130 6.301929 0.000000 9 N 8.963597 10.976223 7.600209 0.000000 10 C 1.321016 1.357892 5.596900 9.659734 0.000000 11 C 2.205739 1.317813 5.570934 11.121611 2.082144 12 C 2.418205 3.592045 3.341524 9.951101 3.455052 13 C 3.273235 4.322359 2.945496 9.937662 4.224258 14 C 4.573215 5.829781 2.471246 10.008674 5.664972 15 C 5.681473 6.808081 3.162118 10.313440 6.675561 16 C 4.635413 6.351928 1.302387 8.861648 5.892222 17 C 5.879257 7.931054 2.304519 7.741080 7.198375 18 C 5.085606 7.222046 1.375605 6.838393 6.375940 19 C 8.042358 10.123219 6.474636 1.142307 8.828056 20 C 5.442325 7.673147 2.454060 5.371703 6.633939 21 C 6.309508 8.574358 3.722203 4.812258 7.463542 22 C 7.027807 9.269279 4.865953 3.489784 8.057648 23 C 6.985208 9.148387 5.077290 2.571893 7.900845 24 C 6.205434 8.302064 4.238714 3.493467 7.113122 25 C 5.385626 7.525870 2.858244 4.816007 6.440210 26 C 4.016997 4.261181 4.406931 11.269983 4.596693 27 C 4.356631 4.243060 5.177794 11.436132 4.643144 28 C 5.439801 4.802704 6.533782 12.750135 5.488324 29 C 6.145520 5.337247 7.200321 13.837600 6.208963 30 C 5.910418 5.347709 6.671531 13.709569 6.173908 31 C 4.916639 4.835613 5.336633 12.490188 5.422307 32 H 2.098707 2.148337 6.201619 9.307482 1.081124 33 H 3.233205 2.146602 6.077866 12.082724 3.142813 34 H 3.105782 4.808927 1.934931 8.087639 4.179731 35 H 5.073889 6.119460 3.319391 10.911540 6.122788 36 H 6.737451 8.823317 3.347091 7.697167 8.045902 37 H 6.655837 8.900197 4.060656 5.619949 7.849274 38 H 7.840093 10.071114 5.827563 3.468123 8.840856 39 H 6.501386 8.451439 4.882987 3.475352 7.271609 40 H 5.026844 7.031993 2.507953 5.635510 6.047062 41 H 4.116815 4.240187 4.925812 10.626806 4.386535 42 H 7.087656 6.050276 8.277545 14.838234 7.026116 43 H 6.715735 6.068481 7.429363 14.621151 6.971062 44 H 3.253110 3.987812 4.077615 10.899468 4.125631 45 H 2.493055 4.192175 2.736929 9.143040 3.735209 46 H 5.547126 6.778419 2.966463 9.570541 6.507727 47 H 6.585042 7.819257 3.475091 10.514025 7.648310 48 H 6.032787 6.808936 4.163877 11.261836 6.879328 11 12 13 14 15 11 C 0.000000 12 C 2.521004 0.000000 13 C 3.304268 1.554873 0.000000 14 C 4.747951 2.549976 1.563783 0.000000 15 C 5.799252 3.915232 2.550821 1.532756 0.000000 16 C 5.398195 2.952423 2.506389 1.501413 2.482190 17 C 7.137421 4.727019 4.783980 3.914178 4.697752 18 C 6.567209 4.326629 4.233737 3.664089 4.351657 19 C 10.181297 8.891773 8.872736 8.897816 9.234065 20 C 7.244579 5.294995 5.235983 4.919300 5.469615 21 C 8.212301 6.311261 6.467012 6.131023 6.770754 22 C 9.072716 7.391292 7.531251 7.326170 7.877559 23 C 9.072979 7.601992 7.573631 7.521814 7.908846 24 C 8.202308 6.780669 6.553867 6.575396 6.833006 25 C 7.245936 5.588641 5.303336 5.215107 5.525957 26 C 3.193201 2.500200 1.520127 2.535952 3.005651 27 C 3.501506 3.547652 2.527354 3.636492 3.698587 28 C 4.151455 4.680415 3.803568 4.791490 4.714989 29 C 4.517704 5.037165 4.344062 5.139486 5.155158 30 C 4.277195 4.361282 3.843332 4.428018 4.680899 31 C 3.629432 3.091837 2.556971 3.118354 3.632920 32 H 3.125478 4.440557 5.150970 6.562080 7.514918 33 H 1.080965 2.858989 3.494221 4.820904 5.813370 34 H 4.215444 2.626063 1.921919 2.517415 3.105716 35 H 4.911878 2.755901 2.171385 1.093850 2.160630 36 H 8.060285 5.681784 5.843181 4.953103 5.703335 37 H 8.454137 6.444381 6.748982 6.296103 7.059712 38 H 9.902909 8.243209 8.489611 8.261133 8.865980 39 H 8.456955 7.257460 6.907345 7.053906 7.166604 40 H 6.714159 5.125813 4.599035 4.584981 4.733280 41 H 3.747774 3.782974 2.716768 3.879745 3.849154 42 H 5.342491 6.081286 5.428262 6.194604 6.129329 43 H 4.971305 5.044950 4.692826 5.099777 5.393495 44 H 2.759611 1.091503 2.191690 2.837797 4.245534 45 H 3.315917 1.091676 2.183845 2.738235 4.175304 46 H 5.930621 4.199120 2.760247 2.162285 1.092026 47 H 6.775429 4.719134 3.508362 2.175929 1.093364 48 H 5.770331 4.235403 2.811410 2.171001 1.093151 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.227018 1.371353 0.000000 19 C 7.728571 6.612516 5.696111 0.000000 20 C 3.589320 2.535737 1.466856 4.229409 0.000000 21 C 4.716380 3.035633 2.501030 3.718304 1.402023 22 C 5.970974 4.412347 3.771964 2.452004 2.423524 23 C 6.315742 5.207847 4.266548 1.429589 2.799825 24 C 5.529565 4.939545 3.758615 2.453675 2.423116 25 C 4.145829 3.757407 2.480678 3.720552 1.401786 26 C 3.851055 6.217648 5.724458 10.234116 6.720068 27 C 4.874620 7.224102 6.534858 10.466053 7.335245 28 C 6.136376 8.524744 7.894550 11.801849 8.720815 29 C 6.578610 8.975080 8.533405 12.849784 9.512353 30 C 5.862765 8.191848 7.935375 12.670234 9.053110 31 C 4.509521 6.818588 6.573366 11.429218 7.717855 32 H 6.665581 7.775627 6.864549 8.569925 6.902845 33 H 5.689187 7.581898 7.138255 11.114992 7.963757 34 H 2.465896 4.184164 3.160724 7.044836 3.747067 35 H 2.120434 4.265734 4.329856 9.787266 5.693390 36 H 3.493663 1.080809 2.212748 6.608154 2.938220 37 H 4.822175 2.751422 2.726198 4.586838 2.160725 38 H 6.863814 5.083591 4.650492 2.668570 3.409646 39 H 6.173854 5.879469 4.630932 2.671927 3.408920 40 H 3.759128 4.019195 2.676126 4.598545 2.149731 41 H 4.896467 7.125920 6.260194 9.699492 6.872108 42 H 7.647590 10.047319 9.614247 13.866911 10.585951 43 H 6.504482 8.747939 8.634026 13.563845 9.827496 44 H 3.391830 5.109820 4.978347 9.825688 6.084835 45 H 2.538291 3.848833 3.473544 8.068635 4.413999 46 H 2.756823 4.810946 4.180840 8.527742 5.061671 47 H 2.707066 4.539935 4.424652 9.426932 5.596945 48 H 3.435344 5.730609 5.402946 10.199175 6.509857 21 22 23 24 25 21 C 0.000000 22 C 1.385698 0.000000 23 C 2.412030 1.402272 0.000000 24 C 2.789210 2.426640 1.401406 0.000000 25 C 2.415738 2.790560 2.412800 1.386550 0.000000 26 C 7.975702 9.012862 8.976161 7.881489 6.677773 27 C 8.646008 9.546111 9.309531 8.105033 7.031499 28 C 10.032494 10.931375 10.671124 9.446912 8.399296 29 C 10.788055 11.788123 11.655558 10.485626 9.354799 30 C 10.266109 11.368736 11.399202 10.321256 9.098592 31 C 8.908279 10.036844 10.128137 9.099997 7.843315 32 H 7.632677 8.051003 7.789584 7.064400 6.591923 33 H 8.968018 9.911168 9.958835 9.061445 8.025272 34 H 5.058478 5.944054 5.794911 4.691404 3.511879 35 H 6.794771 8.062372 8.387899 7.528029 6.154099 36 H 2.941771 4.260851 5.275709 5.280901 4.282095 37 H 1.085938 2.137112 3.392535 3.874824 3.403119 38 H 2.151553 1.085300 2.155804 3.407539 3.875784 39 H 3.874497 3.407849 2.155230 1.085322 2.151513 40 H 3.396162 3.875307 3.398818 2.147675 1.084794 41 H 8.199034 8.982865 8.614541 7.359643 6.389646 42 H 11.867167 12.855001 12.693713 11.504517 10.396759 43 H 10.994309 12.149832 12.263880 11.231555 9.975424 44 H 7.024257 8.180386 8.508833 7.751524 6.523320 45 H 5.324317 6.431616 6.757317 6.064769 4.878481 46 H 6.427789 7.404801 7.265802 6.094341 4.867937 47 H 6.815729 7.960819 8.087993 7.098370 5.788595 48 H 7.825021 8.917118 8.897992 7.771095 6.494763 26 27 28 29 30 26 C 0.000000 27 C 1.394444 0.000000 28 C 2.409878 1.387980 0.000000 29 C 2.824751 2.430142 1.388428 0.000000 30 C 2.443764 2.789198 2.387859 1.391758 0.000000 31 C 1.396346 2.383411 2.729641 2.396948 1.386211 32 H 5.573916 5.487925 6.305880 7.116314 7.183691 33 H 2.987373 3.371394 3.744055 3.801775 3.454388 34 H 3.193829 3.607754 4.995217 5.875781 5.633355 35 H 2.758073 4.047011 5.009868 5.058925 4.097409 36 H 7.271613 8.299249 9.595283 10.015513 9.187694 37 H 8.267693 9.079239 10.451536 11.091928 10.445334 38 H 9.985600 10.561487 11.947077 12.774708 12.311375 39 H 8.116721 8.155634 9.443420 10.575320 10.552657 40 H 5.872537 6.115505 7.461860 8.464201 8.296182 41 H 2.145108 1.082990 2.151086 3.407646 3.872066 42 H 3.909157 3.405666 2.147508 1.084668 2.166727 43 H 3.411452 3.873677 3.386652 2.167073 1.085048 44 H 2.710461 3.935892 4.859377 4.908547 3.988938 45 H 3.451479 4.468126 5.683786 6.098139 5.398729 46 H 3.328408 3.692030 4.800709 5.505611 5.268504 47 H 4.015097 4.759829 5.698130 6.022170 5.451590 48 H 2.667725 3.215486 3.984195 4.303672 3.905243 31 32 33 34 35 31 C 0.000000 32 H 6.465474 0.000000 33 H 3.022487 4.157437 0.000000 34 H 4.431434 4.803015 4.799897 0.000000 35 H 2.815579 7.094709 4.786961 3.515574 0.000000 36 H 7.816618 8.569401 8.515960 5.221175 5.213314 37 H 9.065085 8.086257 9.151471 5.581727 6.806629 38 H 10.965667 8.787142 10.750041 6.963203 8.935854 39 H 9.408411 7.134816 9.332304 4.990360 8.068134 40 H 7.097845 6.275176 7.443237 2.750917 5.605319 41 H 3.370421 5.085806 3.908072 3.164003 4.530907 42 H 3.392313 7.888914 4.563506 6.930075 6.069784 43 H 2.136302 8.000354 4.032279 6.554553 4.566070 44 H 2.766982 5.159994 2.734084 3.625411 2.601008 45 H 4.082749 4.580269 3.813563 2.539031 3.035433 46 H 4.262854 7.237003 6.098087 2.667544 3.062658 47 H 4.443997 8.481039 6.764084 3.926060 2.526592 48 H 3.090534 7.764196 5.615950 3.761109 2.483481 36 37 38 39 40 36 H 0.000000 37 H 2.333424 0.000000 38 H 4.731855 2.467921 0.000000 39 H 6.294420 4.960054 4.299981 0.000000 40 H 4.744944 4.296783 4.960552 2.483439 0.000000 41 H 8.200923 8.744003 10.019048 7.308634 5.432861 42 H 11.084202 12.176469 13.845660 11.552774 9.486885 43 H 9.694589 11.089514 13.061354 11.515337 9.213509 44 H 5.998535 7.017415 8.979542 8.281442 6.098834 45 H 4.749349 5.400089 7.240172 6.659319 4.594467 46 H 5.827318 6.875039 8.438601 6.312313 3.967214 47 H 5.439854 7.021901 8.905708 7.500770 5.099168 48 H 6.735686 8.116957 9.915974 8.026407 5.637837 41 42 43 44 45 41 H 0.000000 42 H 4.292214 0.000000 43 H 4.956577 2.528127 0.000000 44 H 4.421757 5.903117 4.471235 0.000000 45 H 4.543535 7.152744 6.046837 1.775820 0.000000 46 H 3.531780 6.472687 6.103311 4.763497 4.385459 47 H 4.928165 6.949265 6.032587 4.946224 4.832041 48 H 3.570368 5.211753 4.605975 4.431441 4.733731 46 47 48 46 H 0.000000 47 H 1.777505 0.000000 48 H 1.772212 1.774966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344685 0.0740164 0.0661362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8081158474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7537669063 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000368 0.000137 -0.000211 Rot= 1.000000 0.000004 0.000017 0.000011 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156536 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014447 0.000007040 -0.000032978 2 9 0.000011016 0.000006859 0.000000261 3 9 -0.000007119 -0.000009871 -0.000004621 4 8 0.000026980 0.000036965 -0.000022891 5 7 0.000040036 -0.000035444 -0.000008579 6 7 -0.000030159 0.000047688 0.000036945 7 7 -0.000010515 -0.000035770 -0.000032694 8 7 0.000032557 -0.000021841 0.000031109 9 7 0.035434033 -0.020965516 0.031713509 10 6 -0.000018558 -0.000007990 -0.000027887 11 6 0.000012554 0.000045090 0.000050399 12 6 0.000007684 -0.000003398 -0.000030922 13 6 0.000001102 -0.000063932 0.000000663 14 6 0.000087200 0.000087663 -0.000027439 15 6 0.000000478 -0.000033942 0.000039176 16 6 -0.000099268 0.000038426 -0.000033815 17 6 0.000026410 -0.000009945 -0.000002449 18 6 -0.000027915 -0.000005997 0.000000318 19 6 -0.034473501 0.020413995 -0.030864178 20 6 0.000080516 -0.000062583 0.000093746 21 6 -0.000063308 0.000071341 -0.000149367 22 6 0.000451952 -0.000229340 -0.000212250 23 6 -0.001135548 0.000667770 -0.001017067 24 6 -0.000082676 0.000010523 0.000550833 25 6 -0.000156693 0.000048452 -0.000050189 26 6 -0.000010319 0.000031551 0.000001403 27 6 0.000005405 0.000018096 -0.000000604 28 6 -0.000003878 0.000016501 0.000006802 29 6 0.000001159 -0.000028919 -0.000003486 30 6 0.000009671 0.000010431 0.000008063 31 6 0.000005843 -0.000000627 0.000007470 32 1 -0.000000341 -0.000007099 -0.000002449 33 1 -0.000006044 0.000013644 0.000013585 34 1 -0.000018486 -0.000026538 0.000016986 35 1 -0.000030080 -0.000043645 -0.000011213 36 1 0.000004632 0.000000823 -0.000004062 37 1 -0.000012029 0.000008867 -0.000014163 38 1 -0.000014204 -0.000003349 0.000017445 39 1 0.000017782 0.000003038 -0.000013712 40 1 -0.000006795 0.000020408 -0.000004847 41 1 -0.000005949 -0.000009807 -0.000002791 42 1 0.000001317 0.000000963 0.000000341 43 1 -0.000001222 -0.000001990 0.000000249 44 1 -0.000010811 -0.000009704 0.000008650 45 1 0.000000452 -0.000002124 -0.000001434 46 1 0.000003373 0.000002723 -0.000004419 47 1 -0.000009233 0.000012015 -0.000012618 48 1 -0.000013052 -0.000001501 -0.000004827 ------------------------------------------------------------------- Cartesian Forces: Max 0.035434033 RMS 0.006045059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970022 RMS 0.003224503 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 ITU= -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314012 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28633 R2 3.24380 0.00004 0.00000 0.00004 0.00004 3.24384 R3 2.56616 -0.00001 0.00000 -0.00001 -0.00001 2.56615 R4 2.53480 -0.00000 0.00000 -0.00000 -0.00000 2.53479 R5 2.64691 -0.00000 0.00000 -0.00000 -0.00000 2.64691 R6 1.84220 0.00003 0.00000 0.00003 0.00003 1.84223 R7 2.54868 -0.00002 0.00000 -0.00002 -0.00002 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71776 0.00000 0.00000 0.00000 0.00000 2.71776 R10 2.49636 -0.00001 0.00000 -0.00001 -0.00001 2.49635 R11 2.56604 -0.00001 0.00000 -0.00001 -0.00001 2.56604 R12 2.49031 -0.00004 0.00000 -0.00004 -0.00004 2.49027 R13 2.46115 0.00008 0.00000 0.00007 0.00007 2.46123 R14 2.59952 0.00002 0.00000 0.00002 0.00002 2.59953 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93828 0.00000 0.00000 0.00000 0.00000 2.93829 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95512 -0.00001 0.00000 -0.00001 -0.00001 2.95511 R22 2.87262 -0.00000 0.00000 -0.00000 -0.00000 2.87262 R23 2.89649 0.00000 0.00000 0.00000 0.00000 2.89649 R24 2.83726 0.00001 0.00000 0.00001 0.00001 2.83727 R25 2.06708 0.00000 0.00000 0.00000 0.00000 2.06708 R26 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R29 2.59148 -0.00001 0.00000 -0.00001 -0.00001 2.59147 R30 2.04243 -0.00001 0.00000 -0.00001 -0.00001 2.04243 R31 2.77196 0.00007 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00134 0.00134 2.70287 R33 2.64944 -0.00015 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00014 -0.00014 2.64886 R35 2.61859 0.00014 0.00000 0.00014 0.00014 2.61873 R36 2.05213 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00038 -0.00038 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64827 -0.00040 0.00000 -0.00039 -0.00039 2.64789 R40 2.62020 0.00014 0.00000 0.00013 0.00013 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R43 2.63512 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R44 2.63871 -0.00001 0.00000 -0.00001 -0.00001 2.63870 R45 2.62290 -0.00001 0.00000 -0.00001 -0.00001 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62375 -0.00002 0.00000 -0.00002 -0.00002 2.62373 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61956 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 -0.00000 0.00000 -0.00000 -0.00000 1.56261 A2 1.86103 -0.00001 0.00000 -0.00001 -0.00001 1.86102 A3 1.91552 0.00001 0.00000 0.00001 0.00001 1.91553 A4 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A5 2.26128 -0.00001 0.00000 -0.00001 -0.00001 2.26127 A6 1.78257 -0.00002 0.00000 -0.00002 -0.00002 1.78256 A7 1.78330 -0.00001 0.00000 -0.00001 -0.00001 1.78329 A8 1.96347 0.00002 0.00000 0.00002 0.00002 1.96348 A9 2.01512 0.00001 0.00000 0.00001 0.00001 2.01514 A10 2.11984 -0.00001 0.00000 -0.00001 -0.00001 2.11983 A11 2.14819 -0.00000 0.00000 -0.00000 -0.00000 2.14819 A12 1.92814 0.00001 0.00000 0.00001 0.00001 1.92814 A13 2.14365 -0.00000 0.00000 -0.00000 -0.00000 2.14365 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94124 -0.00000 0.00000 -0.00000 -0.00000 1.94124 A16 1.91273 0.00001 0.00000 0.00001 0.00001 1.91274 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93041 0.00001 0.00000 0.00001 0.00001 1.93042 A19 1.91945 -0.00001 0.00000 -0.00001 -0.00001 1.91944 A20 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A21 1.92163 -0.00000 0.00000 -0.00000 -0.00000 1.92163 A22 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A23 1.86847 0.00000 0.00000 0.00000 0.00000 1.86847 A24 1.91464 0.00000 0.00000 0.00000 0.00000 1.91464 A25 1.89873 0.00000 0.00000 0.00000 0.00000 1.89873 A26 1.93080 -0.00000 0.00000 -0.00000 -0.00000 1.93080 A27 1.93597 0.00001 0.00000 0.00001 0.00001 1.93598 A28 1.91449 0.00000 0.00000 0.00000 0.00000 1.91450 A29 1.88982 0.00003 0.00000 0.00003 0.00003 1.88985 A30 1.91605 -0.00001 0.00000 -0.00001 -0.00001 1.91604 A31 1.91213 -0.00002 0.00000 -0.00002 -0.00002 1.91211 A32 1.89473 -0.00001 0.00000 -0.00001 -0.00001 1.89472 A33 1.91626 0.00001 0.00000 0.00001 0.00001 1.91627 A34 1.93372 -0.00001 0.00000 -0.00001 -0.00001 1.93371 A35 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A36 1.89980 0.00001 0.00000 0.00001 0.00001 1.89981 A37 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A38 1.89438 -0.00001 0.00000 -0.00001 -0.00001 1.89437 A39 1.98114 -0.00001 0.00000 -0.00001 -0.00001 1.98113 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15489 0.00000 0.00000 0.00000 0.00000 2.15489 A42 1.92681 0.00003 0.00000 0.00003 0.00003 1.92684 A43 2.11225 -0.00001 0.00000 -0.00001 -0.00001 2.11224 A44 2.24368 -0.00002 0.00000 -0.00002 -0.00002 2.24366 A45 1.99065 -0.00003 0.00000 -0.00003 -0.00003 1.99062 A46 2.08317 0.00001 0.00000 0.00001 0.00001 2.08318 A47 2.20927 0.00001 0.00000 0.00001 0.00001 2.20928 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08903 0.00005 0.00000 0.00005 0.00005 2.08908 A50 2.07679 -0.00009 0.00000 -0.00009 -0.00009 2.07671 A51 2.10778 -0.00003 0.00000 -0.00003 -0.00003 2.10775 A52 2.09489 -0.00001 0.00000 -0.00000 -0.00000 2.09488 A53 2.08027 0.00003 0.00000 0.00003 0.00003 2.08030 A54 2.09090 0.00009 0.00000 0.00009 0.00009 2.09099 A55 2.10489 -0.00006 0.00000 -0.00005 -0.00005 2.10484 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09369 0.00002 0.00000 0.00002 0.00002 2.09371 A58 2.09711 0.00002 0.00000 0.00002 0.00002 2.09713 A59 2.09238 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08764 -0.00004 0.00000 -0.00004 -0.00004 2.08760 A62 2.10352 -0.00006 0.00000 -0.00005 -0.00005 2.10346 A63 2.10641 -0.00003 0.00000 -0.00003 -0.00003 2.10639 A64 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A65 2.09789 0.00003 0.00000 0.00003 0.00003 2.09792 A66 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A67 2.13707 0.00000 0.00000 0.00000 0.00000 2.13707 A68 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A69 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10389 0.00000 0.00000 0.00000 0.00000 2.10389 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12205 0.00000 0.00000 0.00000 0.00000 2.12206 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A82 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 A83 2.14435 -0.00000 0.00000 -0.00000 -0.00000 2.14435 A84 3.13998 -0.00001 0.00000 -0.00001 -0.00001 3.13997 A85 3.14478 -0.00001 0.00000 -0.00001 -0.00001 3.14478 D1 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D2 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D3 0.00836 0.00001 0.00000 0.00001 0.00001 0.00837 D4 -3.10375 -0.00001 0.00000 -0.00001 -0.00001 -3.10376 D5 1.19137 0.00001 0.00000 0.00001 0.00001 1.19138 D6 -0.92659 0.00001 0.00000 0.00001 0.00001 -0.92657 D7 -3.03056 0.00002 0.00000 0.00001 0.00001 -3.03054 D8 0.01279 -0.00004 0.00000 -0.00003 -0.00003 0.01276 D9 3.04936 -0.00003 0.00000 -0.00003 -0.00003 3.04933 D10 -0.01569 0.00004 0.00000 0.00004 0.00004 -0.01565 D11 3.12879 0.00002 0.00000 0.00002 0.00002 3.12881 D12 -3.03967 0.00004 0.00000 0.00003 0.00003 -3.03964 D13 0.10480 0.00001 0.00000 0.00001 0.00001 0.10482 D14 -1.58927 0.00001 0.00000 0.00001 0.00001 -1.58925 D15 2.55394 0.00000 0.00000 0.00000 0.00000 2.55394 D16 0.50169 0.00000 0.00000 0.00000 0.00000 0.50169 D17 1.42400 0.00002 0.00000 0.00002 0.00002 1.42402 D18 -0.71598 0.00001 0.00000 0.00001 0.00001 -0.71598 D19 -2.76823 0.00001 0.00000 0.00001 0.00001 -2.76822 D20 -0.00632 0.00002 0.00000 0.00002 0.00002 -0.00630 D21 3.12754 0.00002 0.00000 0.00002 0.00002 3.12756 D22 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D23 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13635 D24 0.01080 -0.00003 0.00000 -0.00002 -0.00002 0.01078 D25 -3.13381 -0.00000 0.00000 -0.00000 -0.00000 -3.13382 D26 -0.00681 -0.00001 0.00000 -0.00001 -0.00001 -0.00682 D27 3.13167 -0.00001 0.00000 -0.00001 -0.00001 3.13166 D28 0.01364 0.00001 0.00000 0.00001 0.00001 0.01366 D29 3.14121 0.00003 0.00000 0.00003 0.00003 3.14123 D30 0.88108 0.00000 0.00000 0.00000 0.00000 0.88108 D31 3.00754 -0.00000 0.00000 -0.00000 -0.00000 3.00753 D32 -1.16143 -0.00000 0.00000 -0.00000 -0.00000 -1.16144 D33 3.01083 0.00001 0.00000 0.00001 0.00001 3.01085 D34 -1.14589 0.00001 0.00000 0.00001 0.00001 -1.14589 D35 0.96832 0.00001 0.00000 0.00001 0.00001 0.96833 D36 -1.17317 0.00001 0.00000 0.00001 0.00001 -1.17317 D37 0.95329 0.00000 0.00000 0.00000 0.00000 0.95329 D38 3.06750 0.00000 0.00000 0.00000 0.00000 3.06750 D39 -1.02134 0.00002 0.00000 0.00002 0.00002 -1.02132 D40 1.09826 0.00001 0.00000 0.00001 0.00001 1.09827 D41 -3.12001 0.00002 0.00000 0.00002 0.00002 -3.12000 D42 3.13976 0.00002 0.00000 0.00002 0.00002 3.13978 D43 -1.02383 0.00002 0.00000 0.00002 0.00002 -1.02381 D44 1.04108 0.00002 0.00000 0.00002 0.00002 1.04110 D45 1.04499 0.00002 0.00000 0.00002 0.00002 1.04500 D46 -3.11860 0.00001 0.00000 0.00001 0.00001 -3.11859 D47 -1.05369 0.00002 0.00000 0.00002 0.00002 -1.05367 D48 -0.05150 0.00003 0.00000 0.00003 0.00003 -0.05147 D49 3.13822 0.00002 0.00000 0.00002 0.00002 3.13823 D50 2.02464 0.00003 0.00000 0.00003 0.00003 2.02466 D51 -1.06883 0.00002 0.00000 0.00002 0.00002 -1.06882 D52 -2.15427 0.00003 0.00000 0.00003 0.00003 -2.15424 D53 1.03544 0.00002 0.00000 0.00002 0.00002 1.03546 D54 0.99799 -0.00001 0.00000 -0.00001 -0.00001 0.99799 D55 3.09699 0.00000 0.00000 0.00000 0.00000 3.09700 D56 -1.08687 -0.00001 0.00000 -0.00001 -0.00001 -1.08689 D57 -1.12069 -0.00001 0.00000 -0.00001 -0.00001 -1.12070 D58 0.97831 -0.00000 0.00000 -0.00000 -0.00000 0.97831 D59 3.07763 -0.00002 0.00000 -0.00002 -0.00002 3.07761 D60 3.08335 0.00002 0.00000 0.00002 0.00002 3.08337 D61 -1.10083 0.00003 0.00000 0.00003 0.00003 -1.10080 D62 0.99849 0.00001 0.00000 0.00001 0.00001 0.99850 D63 2.33245 0.00003 0.00000 0.00003 0.00003 2.33248 D64 -0.80574 0.00003 0.00000 0.00003 0.00003 -0.80571 D65 -1.81921 0.00003 0.00000 0.00003 0.00003 -1.81917 D66 1.32579 0.00004 0.00000 0.00003 0.00003 1.32582 D67 0.27059 -0.00000 0.00000 -0.00000 -0.00000 0.27059 D68 -2.86760 -0.00000 0.00000 -0.00000 -0.00000 -2.86760 D69 -0.01406 -0.00001 0.00000 -0.00001 -0.00001 -0.01407 D70 -3.14043 -0.00003 0.00000 -0.00003 -0.00003 -3.14046 D71 3.09523 0.00001 0.00000 0.00001 0.00001 3.09524 D72 -0.03114 -0.00001 0.00000 -0.00001 -0.00001 -0.03115 D73 2.84417 -0.00000 0.00000 -0.00000 -0.00000 2.84417 D74 -0.29775 0.00001 0.00000 0.00001 0.00001 -0.29773 D75 -0.31338 0.00001 0.00000 0.00001 0.00001 -0.31336 D76 2.82789 0.00003 0.00000 0.00003 0.00003 2.82792 D77 3.12764 0.00001 0.00000 0.00001 0.00001 3.12766 D78 -0.03808 0.00001 0.00000 0.00001 0.00001 -0.03807 D79 -0.01362 -0.00000 0.00000 -0.00000 -0.00000 -0.01363 D80 3.10383 -0.00000 0.00000 -0.00000 -0.00000 3.10383 D81 -3.13055 -0.00003 0.00000 -0.00003 -0.00003 -3.13057 D82 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D83 0.01073 -0.00001 0.00000 -0.00001 -0.00001 0.01072 D84 -3.13805 0.00001 0.00000 0.00001 0.00001 -3.13804 D85 0.00657 0.00001 0.00000 0.00001 0.00001 0.00658 D86 3.13707 0.00000 0.00000 0.00000 0.00000 3.13708 D87 -3.11109 0.00001 0.00000 0.00001 0.00001 -3.11108 D88 0.01941 0.00000 0.00000 0.00000 0.00000 0.01942 D89 -3.14130 -0.00002 0.00000 -0.00002 -0.00002 -3.14132 D90 0.00353 -0.00001 0.00000 -0.00001 -0.00001 0.00352 D91 0.01127 -0.00001 0.00000 -0.00001 -0.00001 0.01126 D92 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D96 3.13747 -0.00001 0.00000 -0.00001 -0.00001 3.13746 D97 -0.00083 0.00001 0.00000 0.00001 0.00001 -0.00082 D98 -3.13516 -0.00001 0.00000 -0.00001 -0.00001 -3.13517 D99 3.13848 0.00002 0.00000 0.00002 0.00002 3.13850 D100 0.00415 -0.00001 0.00000 -0.00001 -0.00001 0.00415 D101 -3.09643 -0.00002 0.00000 -0.00002 -0.00002 -3.09645 D102 0.02971 -0.00000 0.00000 -0.00000 -0.00000 0.02971 D103 -0.00053 -0.00001 0.00000 -0.00001 -0.00001 -0.00055 D104 3.12560 0.00001 0.00000 0.00001 0.00001 3.12561 D105 -0.03598 0.00002 0.00000 0.00002 0.00002 -0.03596 D106 3.09374 0.00001 0.00000 0.00001 0.00001 3.09375 D107 -3.13076 0.00001 0.00000 0.00001 0.00001 -3.13075 D108 -0.00105 0.00001 0.00000 0.00001 0.00001 -0.00104 D109 3.14088 0.00002 0.00000 0.00002 0.00002 3.14090 D110 0.00207 0.00001 0.00000 0.00001 0.00001 0.00208 D111 0.01492 -0.00000 0.00000 -0.00000 -0.00000 0.01492 D112 -3.12389 -0.00001 0.00000 -0.00001 -0.00001 -3.12390 D113 -3.14078 -0.00001 0.00000 -0.00001 -0.00001 -3.14078 D114 -0.00113 -0.00001 0.00000 -0.00001 -0.00001 -0.00114 D115 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00197 D116 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D117 0.00038 -0.00001 0.00000 -0.00001 -0.00001 0.00037 D118 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D119 -3.13924 -0.00001 0.00000 -0.00001 -0.00001 -3.13925 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13105 0.00000 0.00000 0.00000 0.00000 3.13105 D122 0.00113 0.00001 0.00000 0.00001 0.00001 0.00114 D123 -0.01010 -0.00000 0.00000 -0.00000 -0.00000 -0.01010 D124 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.032987 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-7.343456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995540 7.968230 6.679855 2 9 0 -2.066586 10.757804 2.806973 3 9 0 2.434946 9.548485 0.024195 4 8 0 1.047383 8.402319 4.458316 5 7 0 1.084878 11.120392 5.115396 6 7 0 2.046219 10.822876 6.013326 7 7 0 2.790373 12.362448 4.527711 8 7 0 -0.521719 7.365158 6.469620 9 7 0 3.813520 4.317398 11.955021 10 6 0 3.042605 11.595755 5.619691 11 6 0 1.549870 12.028453 4.234148 12 6 0 -0.159299 10.399019 5.116828 13 6 0 -0.094369 9.162923 4.175828 14 6 0 -1.385837 8.298710 4.350883 15 6 0 -1.352191 7.071953 3.432580 16 6 0 -1.510663 7.859486 5.781184 17 6 0 -2.200194 7.302065 8.047427 18 6 0 -0.883417 7.050164 7.758908 19 6 0 3.016672 4.788991 11.241824 20 6 0 0.117372 6.481100 8.667948 21 6 0 -0.081081 6.470562 10.055739 22 6 0 0.864614 5.915185 10.902839 23 6 0 2.038513 5.363382 10.370597 24 6 0 2.252125 5.379666 8.985869 25 6 0 1.298166 5.934688 8.146446 26 6 0 0.035913 9.646495 2.740568 27 6 0 1.183029 9.354437 2.003482 28 6 0 1.321542 9.843097 0.711776 29 6 0 0.347396 10.628704 0.110469 30 6 0 -0.802296 10.927435 0.835697 31 6 0 -0.937449 10.435859 2.124752 32 1 0 3.986658 11.611254 6.146333 33 1 0 0.955304 12.407740 3.414931 34 1 0 0.910830 8.011376 5.340860 35 1 0 -2.250804 8.919777 4.100646 36 1 0 -2.737669 7.108617 8.964945 37 1 0 -0.973338 6.920777 10.480537 38 1 0 0.710134 5.912229 11.977094 39 1 0 3.164147 4.954756 8.578913 40 1 0 1.455291 5.944800 7.073137 41 1 0 1.966778 8.757359 2.453041 42 1 0 0.492997 10.995385 -0.899902 43 1 0 -1.596299 11.536743 0.416611 44 1 0 -0.969764 11.066585 4.818698 45 1 0 -0.328622 10.075950 6.145766 46 1 0 -0.458090 6.479923 3.638986 47 1 0 -2.234569 6.445584 3.589156 48 1 0 -1.326839 7.380917 2.384304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862499 0.000000 3 F 8.734139 5.428637 0.000000 4 O 4.633453 4.239345 4.785443 0.000000 5 N 5.388271 3.923265 5.496718 2.796620 0.000000 6 N 5.832031 5.215371 6.135542 3.045460 1.348692 7 N 7.577444 5.396839 5.322253 4.327292 2.190158 8 N 2.554933 5.226054 7.419723 2.753747 4.303122 9 N 9.355171 12.638878 13.099975 8.974333 10.025302 10 C 7.123347 5.892145 5.989169 3.940525 2.076771 11 C 6.567164 4.090248 4.965612 3.667642 1.348106 12 C 4.049204 3.016935 5.778272 2.424156 1.438178 13 C 4.014254 2.882195 4.876694 1.400684 2.470850 14 C 2.850346 2.982318 5.905975 2.437793 3.827637 15 C 3.748160 3.806211 5.665043 2.929158 5.016078 16 C 1.739050 4.189896 7.180771 2.930570 4.220618 17 C 1.716567 6.278721 9.534316 4.963771 5.828218 18 C 2.543278 6.298265 8.779461 4.055887 5.237279 19 C 8.189372 11.515770 12.199442 7.934117 9.019511 20 C 3.981744 7.576997 9.460151 4.719851 5.922813 21 C 4.704644 8.652588 10.790546 6.027956 6.883848 22 C 6.078600 9.878559 11.576343 6.910218 7.786989 23 C 6.763763 10.156773 11.167824 6.721052 7.853007 24 C 6.289384 9.260367 9.885549 5.575533 7.021322 25 C 4.972131 7.943171 8.962297 4.444591 6.010348 26 C 5.246357 2.379059 3.625417 2.349830 2.985383 27 C 6.422653 3.629743 2.350006 2.636502 3.579420 28 C 7.600676 4.087291 1.341355 4.023378 4.591227 29 C 7.836465 3.621479 2.352059 4.934628 5.082808 30 C 6.908067 2.348006 3.611063 4.787577 4.681291 31 C 5.574396 1.357949 4.070973 3.677005 3.674554 32 H 7.893501 6.965734 6.644050 4.667548 3.118349 33 H 6.780718 3.496243 4.675658 4.140113 2.136735 34 H 4.129708 4.777913 5.740433 0.974867 3.122036 35 H 2.848226 2.255188 6.242514 3.357638 4.123009 36 H 2.455009 7.189405 10.613478 6.025776 6.747239 37 H 4.430761 8.648789 11.307358 6.522685 7.117426 38 H 6.783797 10.736894 12.612261 7.927565 8.622545 39 H 7.115419 9.713455 9.737417 5.774573 7.371185 40 H 4.904980 7.332719 7.977083 3.611519 5.545873 41 H 6.566070 4.516090 2.596990 2.234384 3.667398 42 H 8.876164 4.510969 2.592034 5.978448 6.045641 43 H 7.343050 2.557684 4.511995 5.757522 5.425923 44 H 4.143366 2.312012 6.073215 3.361112 2.076651 45 H 3.440957 3.825307 6.737148 2.746255 2.037278 46 H 4.230909 4.645404 5.554498 2.575530 5.108277 47 H 3.528448 4.385803 6.643893 3.918604 5.933125 48 H 4.645563 3.482706 4.941608 3.313867 5.221007 6 7 8 9 10 6 N 0.000000 7 N 2.265193 0.000000 8 N 4.331087 6.301894 0.000000 9 N 8.986007 10.997026 7.627106 0.000000 10 C 1.321013 1.357887 5.596850 9.680144 0.000000 11 C 2.205732 1.317794 5.570919 11.144341 2.082117 12 C 2.418196 3.592030 3.341513 9.976486 3.455030 13 C 3.273219 4.322328 2.945517 9.963260 4.224218 14 C 4.573198 5.829748 2.471289 10.035291 5.664934 15 C 5.681450 6.808046 3.162162 10.339446 6.675513 16 C 4.635404 6.351911 1.302426 8.888732 5.892201 17 C 5.879259 7.931055 2.304503 7.768029 7.198375 18 C 5.085585 7.222031 1.375613 6.865608 6.375915 19 C 8.042806 10.123624 6.475398 1.168766 8.828425 20 C 5.442286 7.673118 2.454107 5.398885 6.633894 21 C 6.309448 8.574302 3.722192 4.838522 7.463480 22 C 7.027727 9.269196 4.865981 3.515117 8.057553 23 C 6.985123 9.148307 5.077353 2.599063 7.900745 24 C 6.205396 8.302055 4.238856 3.518839 7.113070 25 C 5.385551 7.525823 2.858316 4.842300 6.440127 26 C 4.016982 4.261142 4.406958 11.294942 4.596646 27 C 4.356634 4.243044 5.177816 11.459684 4.643113 28 C 5.439812 4.802703 6.533801 12.773169 5.488306 29 C 6.145521 5.337231 7.200341 13.861458 6.208935 30 C 5.910399 5.347664 6.671553 13.734544 6.173857 31 C 4.916611 4.835558 5.336658 12.515648 5.422249 32 H 2.098698 2.148330 6.201557 9.325833 1.081124 33 H 3.233194 2.146581 6.077857 12.106038 3.142787 34 H 3.105777 4.808921 1.934914 8.112841 4.179711 35 H 5.073908 6.119465 3.319430 10.938424 6.122788 36 H 6.737459 8.823323 3.347072 7.723310 8.045911 37 H 6.655830 8.900193 4.060651 5.644970 7.849270 38 H 7.840032 10.071048 5.827584 3.489265 8.840783 39 H 6.501294 8.451381 4.883110 3.496572 7.271494 40 H 5.026730 7.031916 2.508030 5.660607 6.046930 41 H 4.116832 4.240193 4.925825 10.649475 4.386521 42 H 7.087664 6.050272 8.277564 14.861710 7.026097 43 H 6.715710 6.068429 7.429385 14.646500 6.971008 44 H 3.253104 3.987802 4.077603 10.925128 4.125616 45 H 2.493052 4.192172 2.736889 9.168735 3.735202 46 H 5.547098 6.778381 2.966510 9.595811 6.507672 47 H 6.585015 7.819221 3.475132 10.540220 7.648261 48 H 6.032777 6.808912 4.163925 11.287473 6.879289 11 12 13 14 15 11 C 0.000000 12 C 2.520999 0.000000 13 C 3.304268 1.554874 0.000000 14 C 4.747945 2.549974 1.563777 0.000000 15 C 5.799256 3.915234 2.550822 1.532758 0.000000 16 C 5.398191 2.952420 2.506393 1.501420 2.482190 17 C 7.137424 4.727027 4.783991 3.914194 4.697752 18 C 6.567205 4.326634 4.233770 3.664141 4.351706 19 C 10.181790 8.892400 8.873453 8.898612 9.234889 20 C 7.244567 5.295006 5.236043 4.919389 5.469716 21 C 8.212252 6.311239 6.467019 6.131060 6.770792 22 C 9.072655 7.391285 7.531277 7.326244 7.877634 23 C 9.072924 7.601980 7.573695 7.521920 7.908993 24 C 8.202340 6.780734 6.554050 6.575613 6.833298 25 C 7.245923 5.588653 5.303439 5.215244 5.526147 26 C 3.193207 2.500202 1.520126 2.535943 3.005658 27 C 3.501543 3.547664 2.527352 3.636471 3.698567 28 C 4.151508 4.680430 3.803563 4.791464 4.714961 29 C 4.517739 5.037175 4.344055 5.139463 5.155143 30 C 4.277195 4.361279 3.843323 4.428006 4.680911 31 C 3.629416 3.091827 2.556964 3.118352 3.632945 32 H 3.125450 4.440535 5.150922 6.562034 7.514854 33 H 1.080964 2.858977 3.494226 4.820900 5.813387 34 H 4.215459 2.626063 1.921922 2.517398 3.105691 35 H 4.911906 2.755936 2.171402 1.093851 2.160618 36 H 8.060287 5.681791 5.843189 4.953114 5.703329 37 H 8.454130 6.444393 6.749012 6.296151 7.059751 38 H 9.902856 8.243206 8.489640 8.261203 8.866051 39 H 8.456953 7.257501 6.907514 7.054121 7.166909 40 H 6.714137 5.125828 4.599148 4.585146 4.733507 41 H 3.747827 3.782990 2.716763 3.879715 3.849110 42 H 5.342535 6.081298 5.428255 6.194580 6.129310 43 H 4.971292 5.044941 4.692817 5.099769 5.393515 44 H 2.759610 1.091503 2.191695 2.837798 4.245546 45 H 3.315914 1.091676 2.183838 2.738227 4.175293 46 H 5.930625 4.199120 2.760250 2.162290 1.092026 47 H 6.775428 4.719129 3.508357 2.175925 1.093364 48 H 5.770352 4.235420 2.811420 2.171004 1.093153 16 17 18 19 20 16 C 0.000000 17 C 2.433521 0.000000 18 C 2.227068 1.371349 0.000000 19 C 7.729378 6.613275 5.696868 0.000000 20 C 3.589407 2.535772 1.466889 4.230132 0.000000 21 C 4.716421 3.035680 2.501022 3.718945 1.401948 22 C 5.971063 4.412467 3.772014 2.452463 2.423504 23 C 6.315844 5.207902 4.266594 1.430300 2.799838 24 C 5.529745 4.939579 3.758673 2.454131 2.423098 25 C 4.145941 3.757399 2.480681 3.721189 1.401715 26 C 3.851057 6.217658 5.724494 10.234824 6.720132 27 C 4.874616 7.224105 6.534891 10.466733 7.335311 28 C 6.136366 8.524742 7.894579 11.802515 8.720878 29 C 6.578600 8.975079 8.533433 12.850462 9.512412 30 C 5.862758 8.191854 7.935405 12.670931 9.053166 31 C 4.509520 6.818597 6.573399 11.429926 7.717913 32 H 6.665556 7.775629 6.864515 8.570191 6.902782 33 H 5.689179 7.581893 7.138252 11.115522 7.963753 34 H 2.465883 4.184148 3.160729 7.045545 3.747109 35 H 2.120433 4.265751 4.329906 9.788060 5.693474 36 H 3.493663 1.080806 2.212734 6.608879 2.938238 37 H 4.822220 2.751469 2.726186 4.587401 2.160658 38 H 6.863894 5.083693 4.650526 2.668783 3.409609 39 H 6.174025 5.879497 4.630973 2.672138 3.408884 40 H 3.759261 4.019201 2.676128 4.599104 2.149666 41 H 4.896459 7.125916 6.260220 9.700151 6.872170 42 H 7.647577 10.047318 9.614275 13.867580 10.586010 43 H 6.504476 8.747945 8.634056 13.564546 9.827550 44 H 3.391819 5.109820 4.978346 9.826312 6.084838 45 H 2.538277 3.848835 3.473529 8.069247 4.413984 46 H 2.756831 4.810945 4.180889 8.528562 5.061779 47 H 2.707055 4.539925 4.424699 9.427787 5.597053 48 H 3.435348 5.730613 5.402998 10.199992 6.509961 21 22 23 24 25 21 C 0.000000 22 C 1.385771 0.000000 23 C 2.411982 1.402072 0.000000 24 C 2.789000 2.426260 1.401202 0.000000 25 C 2.415549 2.790349 2.412748 1.386621 0.000000 26 C 7.975710 9.012884 8.976235 7.881701 6.677897 27 C 8.646013 9.546119 9.309618 8.105276 7.031639 28 C 10.032496 10.931378 10.671209 9.447159 8.399436 29 C 10.788056 11.788131 11.655631 10.485854 9.354929 30 C 10.266111 11.368754 11.399263 10.321460 9.098709 31 C 8.908283 10.036869 10.128195 9.100187 7.843425 32 H 7.632606 8.050883 7.789453 7.064295 6.591801 33 H 8.967971 9.911118 9.958795 9.061507 8.025284 34 H 5.058466 5.944052 5.794980 4.691595 3.511976 35 H 6.794813 8.062458 8.387996 7.528224 6.154222 36 H 2.941837 4.261004 5.275757 5.280886 4.282057 37 H 1.085942 2.137199 3.392464 3.874618 3.402952 38 H 2.151595 1.085309 2.155610 3.407166 3.875583 39 H 3.874298 3.407478 2.155031 1.085332 2.151553 40 H 3.395994 3.875099 3.398740 2.147758 1.084796 41 H 8.199035 8.982862 8.614634 7.359897 6.389787 42 H 11.867168 12.855008 12.693787 11.504752 10.396892 43 H 10.994311 12.149855 12.263934 11.231748 9.975535 44 H 7.024229 8.180381 8.508809 7.751576 6.523326 45 H 5.324283 6.431604 6.757280 6.064778 4.878444 46 H 6.427825 7.404865 7.265967 6.094669 4.868153 47 H 6.815778 7.960918 8.088160 7.098670 5.788793 48 H 7.825060 8.917190 8.898141 7.771400 6.494961 26 27 28 29 30 26 C 0.000000 27 C 1.394442 0.000000 28 C 2.409874 1.387976 0.000000 29 C 2.824745 2.430132 1.388420 0.000000 30 C 2.443755 2.789186 2.387851 1.391758 0.000000 31 C 1.396338 2.383402 2.729635 2.396947 1.386209 32 H 5.573858 5.487875 6.305841 7.116269 7.183630 33 H 2.987394 3.371455 3.744139 3.801841 3.454405 34 H 3.193839 3.607769 4.995228 5.875786 5.633355 35 H 2.758080 4.047003 5.009852 5.058913 4.097409 36 H 7.271619 8.299250 9.595278 10.015508 9.187693 37 H 8.267723 9.079267 10.451560 11.091952 10.445358 38 H 9.985625 10.561503 11.947088 12.774722 12.311395 39 H 8.116928 8.155876 9.443670 10.575553 10.552865 40 H 5.872676 6.115648 7.462005 8.464345 8.296325 41 H 2.145104 1.082990 2.151083 3.407635 3.872054 42 H 3.909151 3.405656 2.147501 1.084668 2.166728 43 H 3.411442 3.873665 3.386643 2.167074 1.085048 44 H 2.710473 3.935913 4.859404 4.908571 3.988947 45 H 3.451476 4.468130 5.683793 6.098143 5.398724 46 H 3.328419 3.692015 4.800686 5.505601 5.268517 47 H 4.015099 4.759807 5.698099 6.022151 5.451599 48 H 2.667744 3.215469 3.984168 4.303663 3.905268 31 32 33 34 35 31 C 0.000000 32 H 6.465408 0.000000 33 H 3.022481 4.157409 0.000000 34 H 4.431434 4.802981 4.799916 0.000000 35 H 2.815594 7.094704 4.786985 3.515573 0.000000 36 H 7.816622 8.569416 8.515950 5.221159 5.213323 37 H 9.065111 8.086251 9.151459 5.581736 6.806683 38 H 10.965692 8.787051 10.749995 6.963210 8.935935 39 H 9.408601 7.134629 9.332345 4.990526 8.068331 40 H 7.097981 6.274989 7.443255 2.750992 5.605473 41 H 3.370411 5.085768 3.908145 3.164019 4.530892 42 H 3.392312 7.888878 4.563580 6.930080 6.069768 43 H 2.136299 8.000292 4.032275 6.554551 4.566071 44 H 2.766985 5.159980 2.734071 3.625409 2.601048 45 H 4.082739 4.580262 3.813550 2.539012 3.035463 46 H 4.262878 7.236929 6.098107 2.667520 3.062653 47 H 4.444018 8.480977 6.764093 3.926029 2.526562 48 H 3.090576 7.764139 5.615988 3.761099 2.483471 36 37 38 39 40 36 H 0.000000 37 H 2.333488 0.000000 38 H 4.731990 2.467981 0.000000 39 H 6.294408 4.959858 4.299600 0.000000 40 H 4.744925 4.296643 4.960354 2.483493 0.000000 41 H 8.200918 8.744027 10.019057 7.308884 5.432991 42 H 11.084195 12.176493 13.845673 11.553016 9.487032 43 H 9.694588 11.089537 13.061377 11.515536 9.213651 44 H 5.998530 7.017419 8.979537 8.281479 6.098858 45 H 4.749352 5.400095 7.240164 6.659300 4.594427 46 H 5.827313 6.875074 8.438664 6.312655 3.967464 47 H 5.439837 7.021940 8.905798 7.501092 5.099409 48 H 6.735683 8.117000 9.916044 8.026730 5.638070 41 42 43 44 45 41 H 0.000000 42 H 4.292204 0.000000 43 H 4.956565 2.528129 0.000000 44 H 4.421780 5.903146 4.471238 0.000000 45 H 4.543541 7.152752 6.046829 1.775818 0.000000 46 H 3.531737 6.472672 6.103332 4.763507 4.385444 47 H 4.928121 6.949241 6.032606 4.946226 4.832023 48 H 3.570326 5.211736 4.606008 4.431470 4.733733 46 47 48 46 H 0.000000 47 H 1.777509 0.000000 48 H 1.772214 1.774962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343248 0.0739620 0.0660828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9197424818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8653747750 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000556 -0.000266 0.000392 Rot= 1.000000 0.000002 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245493 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006825 -0.000011409 0.000002058 2 9 0.000005832 0.000005669 0.000004815 3 9 -0.000010773 -0.000008964 -0.000001029 4 8 0.000019773 0.000022960 -0.000002972 5 7 0.000018136 -0.000037535 -0.000010570 6 7 -0.000023586 0.000041837 0.000039081 7 7 -0.000001852 -0.000033576 -0.000027054 8 7 0.000017085 -0.000021457 0.000008992 9 7 -0.009849975 0.005827388 -0.008804534 10 6 -0.000002252 -0.000007822 -0.000017025 11 6 -0.000002025 0.000044576 0.000035692 12 6 0.000011570 -0.000000614 -0.000031814 13 6 0.000005355 -0.000053573 -0.000000166 14 6 0.000083464 0.000084724 -0.000024875 15 6 -0.000001542 -0.000038392 0.000040947 16 6 -0.000044088 0.000018279 -0.000012391 17 6 -0.000007005 0.000003487 0.000002764 18 6 0.000019523 -0.000015193 -0.000000593 19 6 0.009589773 -0.005661052 0.008566254 20 6 -0.000038829 0.000001641 -0.000015286 21 6 0.000032178 -0.000000352 0.000043952 22 6 -0.000134339 0.000049221 0.000055164 23 6 0.000310617 -0.000187033 0.000282382 24 6 0.000028720 0.000017557 -0.000148256 25 6 0.000029600 -0.000044180 0.000014795 26 6 -0.000009328 0.000027985 0.000002185 27 6 0.000007230 0.000013113 0.000003972 28 6 0.000006377 0.000012481 0.000002882 29 6 -0.000005294 -0.000023976 -0.000005288 30 6 0.000009340 0.000010986 0.000005475 31 6 0.000005361 0.000002225 0.000003663 32 1 0.000000170 -0.000006441 -0.000002047 33 1 -0.000007126 0.000013995 0.000012523 34 1 -0.000008303 -0.000013076 -0.000004164 35 1 -0.000028196 -0.000040568 -0.000010662 36 1 -0.000000721 0.000002133 0.000000293 37 1 0.000003848 -0.000001746 0.000003751 38 1 -0.000001150 -0.000007134 -0.000005845 39 1 -0.000000396 0.000009256 0.000004348 40 1 0.000011908 0.000010995 0.000003468 41 1 -0.000004616 -0.000009289 -0.000004188 42 1 0.000001152 0.000001025 0.000000584 43 1 -0.000000967 -0.000001893 0.000000156 44 1 -0.000010926 -0.000010019 0.000007865 45 1 0.000001482 0.000000758 0.000000857 46 1 0.000003345 0.000002729 -0.000005381 47 1 -0.000009003 0.000010125 -0.000014049 48 1 -0.000012720 0.000000148 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849975 RMS 0.001679540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439408 RMS 0.000895962 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 ITU= 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315444 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 0.00001 0.00000 0.00002 0.00002 3.28635 R2 3.24384 -0.00000 0.00000 -0.00000 -0.00000 3.24384 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53479 -0.00001 0.00000 -0.00002 -0.00002 2.53477 R5 2.64691 0.00000 0.00000 0.00001 0.00001 2.64692 R6 1.84223 0.00000 0.00000 0.00001 0.00001 1.84224 R7 2.54866 -0.00001 0.00000 -0.00003 -0.00003 2.54863 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71776 -0.00001 0.00000 -0.00002 -0.00002 2.71775 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00001 -0.00001 2.56603 R12 2.49027 -0.00002 0.00000 -0.00006 -0.00006 2.49020 R13 2.46123 0.00002 0.00000 0.00008 0.00008 2.46131 R14 2.59953 0.00000 0.00000 0.00001 0.00001 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93829 0.00000 0.00000 0.00001 0.00001 2.93829 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95511 -0.00000 0.00000 -0.00002 -0.00002 2.95509 R22 2.87262 -0.00000 0.00000 -0.00001 -0.00001 2.87261 R23 2.89649 0.00000 0.00000 0.00002 0.00002 2.89651 R24 2.83727 0.00001 0.00000 0.00003 0.00003 2.83730 R25 2.06708 0.00000 0.00000 0.00001 0.00001 2.06709 R26 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R29 2.59147 0.00001 0.00000 0.00003 0.00003 2.59150 R30 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00013 0.00013 2.64943 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61873 -0.00004 0.00000 -0.00016 -0.00016 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64789 0.00011 0.00000 0.00037 0.00037 2.64826 R40 2.62033 -0.00004 0.00000 -0.00015 -0.00015 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04997 -0.00000 0.00000 -0.00001 -0.00001 2.04996 R43 2.63511 -0.00000 0.00000 -0.00001 -0.00001 2.63511 R44 2.63870 -0.00001 0.00000 -0.00003 -0.00003 2.63866 R45 2.62289 -0.00000 0.00000 -0.00001 -0.00001 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R47 2.62373 -0.00001 0.00000 -0.00002 -0.00002 2.62371 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00001 -0.00001 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56263 A2 1.86102 -0.00000 0.00000 -0.00001 -0.00001 1.86101 A3 1.91553 0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10056 -0.00000 0.00000 -0.00001 -0.00001 2.10055 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78256 -0.00001 0.00000 -0.00003 -0.00003 1.78253 A7 1.78329 -0.00000 0.00000 -0.00001 -0.00001 1.78329 A8 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01514 0.00000 0.00000 0.00002 0.00002 2.01515 A10 2.11983 -0.00001 0.00000 -0.00002 -0.00002 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14819 A12 1.92814 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14365 -0.00000 0.00000 -0.00000 -0.00000 2.14365 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94124 -0.00000 0.00000 -0.00001 -0.00001 1.94122 A16 1.91274 0.00001 0.00000 0.00003 0.00003 1.91277 A17 1.85830 -0.00000 0.00000 -0.00001 -0.00001 1.85829 A18 1.93042 0.00001 0.00000 0.00002 0.00002 1.93043 A19 1.91944 -0.00001 0.00000 -0.00002 -0.00002 1.91942 A20 1.89998 -0.00000 0.00000 -0.00001 -0.00001 1.89997 A21 1.92163 -0.00001 0.00000 -0.00002 -0.00002 1.92161 A22 1.92892 0.00000 0.00000 0.00000 0.00000 1.92893 A23 1.86847 0.00000 0.00000 0.00001 0.00001 1.86849 A24 1.91464 0.00000 0.00000 0.00001 0.00001 1.91465 A25 1.89873 0.00001 0.00000 0.00002 0.00002 1.89875 A26 1.93080 -0.00001 0.00000 -0.00003 -0.00003 1.93077 A27 1.93598 0.00001 0.00000 0.00002 0.00002 1.93600 A28 1.91450 0.00001 0.00000 0.00004 0.00004 1.91454 A29 1.88985 0.00002 0.00000 0.00009 0.00009 1.88994 A30 1.91604 -0.00001 0.00000 -0.00005 -0.00005 1.91599 A31 1.91211 -0.00002 0.00000 -0.00006 -0.00006 1.91205 A32 1.89472 -0.00001 0.00000 -0.00004 -0.00004 1.89468 A33 1.91627 0.00001 0.00000 0.00002 0.00002 1.91629 A34 1.93371 -0.00000 0.00000 -0.00001 -0.00001 1.93370 A35 1.92711 -0.00000 0.00000 -0.00002 -0.00002 1.92709 A36 1.89981 0.00001 0.00000 0.00002 0.00002 1.89983 A37 1.89177 0.00000 0.00000 0.00001 0.00001 1.89178 A38 1.89437 -0.00001 0.00000 -0.00003 -0.00003 1.89435 A39 1.98113 -0.00000 0.00000 -0.00002 -0.00002 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15489 0.00001 0.00000 0.00002 0.00002 2.15491 A42 1.92684 0.00000 0.00000 0.00000 0.00000 1.92684 A43 2.11224 -0.00000 0.00000 -0.00000 -0.00000 2.11224 A44 2.24366 0.00000 0.00000 0.00000 0.00000 2.24366 A45 1.99062 0.00000 0.00000 0.00001 0.00001 1.99063 A46 2.08318 -0.00000 0.00000 -0.00000 -0.00000 2.08318 A47 2.20928 -0.00000 0.00000 -0.00001 -0.00001 2.20928 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08908 -0.00001 0.00000 -0.00004 -0.00004 2.08904 A50 2.07671 0.00002 0.00000 0.00008 0.00008 2.07679 A51 2.10775 0.00001 0.00000 0.00003 0.00003 2.10778 A52 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A53 2.08030 -0.00001 0.00000 -0.00003 -0.00003 2.08027 A54 2.09099 -0.00003 0.00000 -0.00009 -0.00009 2.09090 A55 2.10484 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09371 -0.00001 0.00000 -0.00003 -0.00003 2.09368 A58 2.09713 -0.00000 0.00000 -0.00001 -0.00001 2.09712 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09238 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08760 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10346 0.00001 0.00000 0.00005 0.00005 2.10351 A63 2.10639 0.00001 0.00000 0.00003 0.00003 2.10641 A64 2.07886 0.00000 0.00000 0.00001 0.00001 2.07887 A65 2.09792 -0.00001 0.00000 -0.00003 -0.00003 2.09788 A66 2.09781 0.00000 0.00000 0.00001 0.00001 2.09783 A67 2.13707 -0.00001 0.00000 -0.00002 -0.00002 2.13705 A68 2.04736 0.00000 0.00000 0.00001 0.00001 2.04736 A69 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10389 0.00000 0.00000 0.00000 0.00000 2.10389 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00001 0.00001 2.12206 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.08528 -0.00000 0.00000 -0.00001 -0.00001 2.08527 A82 2.05350 0.00000 0.00000 0.00001 0.00001 2.05352 A83 2.14435 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13997 -0.00002 0.00000 -0.00006 -0.00006 3.13991 A85 3.14478 0.00000 0.00000 0.00001 0.00001 3.14479 D1 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D2 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D3 0.00837 0.00001 0.00000 0.00002 0.00002 0.00839 D4 -3.10376 -0.00001 0.00000 -0.00003 -0.00003 -3.10380 D5 1.19138 0.00001 0.00000 0.00003 0.00003 1.19141 D6 -0.92657 0.00001 0.00000 0.00002 0.00002 -0.92655 D7 -3.03054 0.00001 0.00000 0.00005 0.00005 -3.03049 D8 0.01276 -0.00003 0.00000 -0.00011 -0.00011 0.01264 D9 3.04933 -0.00003 0.00000 -0.00010 -0.00010 3.04923 D10 -0.01565 0.00004 0.00000 0.00013 0.00013 -0.01552 D11 3.12881 0.00002 0.00000 0.00006 0.00006 3.12886 D12 -3.03964 0.00003 0.00000 0.00012 0.00012 -3.03952 D13 0.10482 0.00001 0.00000 0.00005 0.00005 0.10486 D14 -1.58925 0.00001 0.00000 0.00004 0.00004 -1.58921 D15 2.55394 0.00000 0.00000 0.00001 0.00001 2.55394 D16 0.50169 0.00000 0.00000 0.00001 0.00001 0.50170 D17 1.42402 0.00002 0.00000 0.00006 0.00006 1.42407 D18 -0.71598 0.00001 0.00000 0.00002 0.00002 -0.71596 D19 -2.76822 0.00001 0.00000 0.00002 0.00002 -2.76820 D20 -0.00630 0.00002 0.00000 0.00007 0.00007 -0.00624 D21 3.12756 0.00002 0.00000 0.00006 0.00006 3.12762 D22 -0.00263 0.00000 0.00000 0.00001 0.00001 -0.00262 D23 -3.13635 0.00000 0.00000 0.00001 0.00001 -3.13634 D24 0.01078 -0.00002 0.00000 -0.00008 -0.00008 0.01069 D25 -3.13382 -0.00000 0.00000 -0.00001 -0.00001 -3.13382 D26 -0.00682 -0.00001 0.00000 -0.00003 -0.00003 -0.00685 D27 3.13166 -0.00001 0.00000 -0.00003 -0.00003 3.13163 D28 0.01366 0.00001 0.00000 0.00005 0.00005 0.01370 D29 3.14123 0.00003 0.00000 0.00009 0.00009 3.14133 D30 0.88108 -0.00000 0.00000 -0.00001 -0.00001 0.88107 D31 3.00753 -0.00000 0.00000 -0.00001 -0.00001 3.00752 D32 -1.16144 -0.00001 0.00000 -0.00003 -0.00003 -1.16146 D33 3.01085 0.00001 0.00000 0.00003 0.00003 3.01088 D34 -1.14589 0.00001 0.00000 0.00003 0.00003 -1.14585 D35 0.96833 0.00001 0.00000 0.00002 0.00002 0.96835 D36 -1.17317 0.00000 0.00000 0.00002 0.00002 -1.17315 D37 0.95329 0.00000 0.00000 0.00002 0.00002 0.95330 D38 3.06750 0.00000 0.00000 0.00000 0.00000 3.06750 D39 -1.02132 0.00002 0.00000 0.00006 0.00006 -1.02126 D40 1.09827 0.00001 0.00000 0.00004 0.00004 1.09832 D41 -3.12000 0.00002 0.00000 0.00007 0.00007 -3.11993 D42 3.13978 0.00002 0.00000 0.00008 0.00008 3.13985 D43 -1.02381 0.00002 0.00000 0.00006 0.00006 -1.02375 D44 1.04110 0.00002 0.00000 0.00008 0.00008 1.04118 D45 1.04500 0.00002 0.00000 0.00006 0.00006 1.04506 D46 -3.11859 0.00001 0.00000 0.00004 0.00004 -3.11854 D47 -1.05367 0.00002 0.00000 0.00007 0.00007 -1.05361 D48 -0.05147 0.00003 0.00000 0.00009 0.00009 -0.05138 D49 3.13823 0.00002 0.00000 0.00006 0.00006 3.13830 D50 2.02466 0.00003 0.00000 0.00009 0.00009 2.02475 D51 -1.06882 0.00002 0.00000 0.00006 0.00006 -1.06876 D52 -2.15424 0.00003 0.00000 0.00010 0.00010 -2.15414 D53 1.03546 0.00002 0.00000 0.00007 0.00007 1.03553 D54 0.99799 -0.00001 0.00000 -0.00002 -0.00002 0.99796 D55 3.09700 0.00000 0.00000 0.00001 0.00001 3.09701 D56 -1.08689 -0.00001 0.00000 -0.00004 -0.00004 -1.08692 D57 -1.12070 -0.00002 0.00000 -0.00006 -0.00006 -1.12076 D58 0.97831 -0.00001 0.00000 -0.00002 -0.00002 0.97829 D59 3.07761 -0.00002 0.00000 -0.00007 -0.00007 3.07754 D60 3.08337 0.00002 0.00000 0.00006 0.00006 3.08343 D61 -1.10080 0.00003 0.00000 0.00010 0.00010 -1.10071 D62 0.99850 0.00001 0.00000 0.00004 0.00004 0.99854 D63 2.33248 0.00003 0.00000 0.00010 0.00010 2.33258 D64 -0.80571 0.00003 0.00000 0.00010 0.00010 -0.80561 D65 -1.81917 0.00003 0.00000 0.00012 0.00012 -1.81905 D66 1.32582 0.00003 0.00000 0.00012 0.00012 1.32595 D67 0.27059 -0.00000 0.00000 -0.00001 -0.00001 0.27058 D68 -2.86760 -0.00000 0.00000 -0.00001 -0.00001 -2.86760 D69 -0.01407 -0.00001 0.00000 -0.00004 -0.00004 -0.01412 D70 -3.14046 -0.00003 0.00000 -0.00009 -0.00009 -3.14055 D71 3.09524 0.00001 0.00000 0.00002 0.00002 3.09526 D72 -0.03115 -0.00001 0.00000 -0.00003 -0.00003 -0.03118 D73 2.84417 0.00000 0.00000 0.00001 0.00001 2.84418 D74 -0.29773 0.00002 0.00000 0.00007 0.00007 -0.29766 D75 -0.31336 0.00002 0.00000 0.00007 0.00007 -0.31330 D76 2.82792 0.00004 0.00000 0.00012 0.00012 2.82805 D77 3.12766 0.00001 0.00000 0.00004 0.00004 3.12770 D78 -0.03807 0.00001 0.00000 0.00005 0.00005 -0.03802 D79 -0.01363 -0.00000 0.00000 -0.00002 -0.00002 -0.01365 D80 3.10383 -0.00000 0.00000 -0.00001 -0.00001 3.10382 D81 -3.13057 -0.00002 0.00000 -0.00009 -0.00009 -3.13066 D82 0.00386 -0.00000 0.00000 -0.00001 -0.00001 0.00385 D83 0.01072 -0.00001 0.00000 -0.00003 -0.00003 0.01069 D84 -3.13804 0.00001 0.00000 0.00005 0.00005 -3.13799 D85 0.00658 0.00001 0.00000 0.00004 0.00004 0.00663 D86 3.13708 0.00000 0.00000 0.00001 0.00001 3.13709 D87 -3.11108 0.00001 0.00000 0.00004 0.00004 -3.11104 D88 0.01942 0.00000 0.00000 0.00001 0.00001 0.01942 D89 -3.14132 -0.00001 0.00000 -0.00005 -0.00005 -3.14137 D90 0.00352 -0.00001 0.00000 -0.00003 -0.00003 0.00349 D91 0.01126 -0.00001 0.00000 -0.00002 -0.00002 0.01124 D92 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13846 0.00000 0.00000 0.00001 0.00001 3.13847 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00638 -0.00000 0.00000 -0.00001 -0.00001 -0.00640 D96 3.13746 -0.00001 0.00000 -0.00002 -0.00002 3.13744 D97 -0.00082 0.00001 0.00000 0.00004 0.00004 -0.00077 D98 -3.13517 -0.00001 0.00000 -0.00003 -0.00003 -3.13520 D99 3.13850 0.00001 0.00000 0.00005 0.00005 3.13855 D100 0.00415 -0.00001 0.00000 -0.00003 -0.00003 0.00412 D101 -3.09645 -0.00002 0.00000 -0.00007 -0.00007 -3.09652 D102 0.02971 -0.00000 0.00000 -0.00000 -0.00000 0.02971 D103 -0.00055 -0.00001 0.00000 -0.00004 -0.00004 -0.00059 D104 3.12561 0.00001 0.00000 0.00003 0.00003 3.12564 D105 -0.03596 0.00002 0.00000 0.00005 0.00005 -0.03590 D106 3.09375 0.00001 0.00000 0.00005 0.00005 3.09380 D107 -3.13075 0.00001 0.00000 0.00002 0.00002 -3.13073 D108 -0.00104 0.00001 0.00000 0.00002 0.00002 -0.00102 D109 3.14090 0.00002 0.00000 0.00006 0.00006 3.14096 D110 0.00208 0.00001 0.00000 0.00003 0.00003 0.00211 D111 0.01492 -0.00000 0.00000 -0.00001 -0.00001 0.01491 D112 -3.12390 -0.00001 0.00000 -0.00004 -0.00004 -3.12395 D113 -3.14078 -0.00001 0.00000 -0.00002 -0.00002 -3.14081 D114 -0.00114 -0.00001 0.00000 -0.00003 -0.00003 -0.00117 D115 -0.00197 0.00000 0.00000 0.00002 0.00002 -0.00195 D116 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D117 0.00037 -0.00001 0.00000 -0.00004 -0.00004 0.00033 D118 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D119 -3.13925 -0.00001 0.00000 -0.00003 -0.00003 -3.13927 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13105 0.00000 0.00000 0.00002 0.00002 3.13107 D122 0.00114 0.00001 0.00000 0.00002 0.00002 0.00116 D123 -0.01010 -0.00000 0.00000 -0.00001 -0.00001 -0.01012 D124 -3.14002 -0.00000 0.00000 -0.00001 -0.00001 -3.14003 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032907 0.000006 NO RMS Displacement 0.003154 0.000004 NO Predicted change in Energy=-9.394913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995061 7.967512 6.680281 2 9 0 -2.066380 10.757703 2.807863 3 9 0 2.434497 9.548358 0.024084 4 8 0 1.047793 8.402053 4.458459 5 7 0 1.085297 11.120022 5.115799 6 7 0 2.046754 10.822383 6.013544 7 7 0 2.790707 12.362068 4.527935 8 7 0 -0.521137 7.364741 6.469992 9 7 0 3.796106 4.328988 11.938903 10 6 0 3.043104 11.595233 5.619772 11 6 0 1.550144 12.028218 4.234613 12 6 0 -0.158866 10.398644 5.117312 13 6 0 -0.094024 9.162642 4.176172 14 6 0 -1.385434 8.298372 4.351285 15 6 0 -1.351834 7.071642 3.432928 16 6 0 -1.510175 7.859017 5.781570 17 6 0 -2.199632 7.301348 8.047802 18 6 0 -0.882803 7.049648 7.759271 19 6 0 3.017234 4.789681 11.241776 20 6 0 0.118056 6.480763 8.668296 21 6 0 -0.080486 6.470166 10.056146 22 6 0 0.865209 5.915047 10.903279 23 6 0 2.039430 5.363515 10.370955 24 6 0 2.253138 5.379890 8.986045 25 6 0 1.299043 5.934649 8.146731 26 6 0 0.036044 9.646336 2.740941 27 6 0 1.183012 9.354298 2.003623 28 6 0 1.321273 9.843007 0.711917 29 6 0 0.347037 10.628663 0.110848 30 6 0 -0.802488 10.927414 0.836332 31 6 0 -0.937402 10.435764 2.125379 32 1 0 3.987267 11.610600 6.146220 33 1 0 0.955429 12.407650 3.415573 34 1 0 0.911337 8.011004 5.340976 35 1 0 -2.250508 8.919341 4.101155 36 1 0 -2.737077 7.107802 8.965318 37 1 0 -0.972871 6.920161 10.480898 38 1 0 0.710684 5.912023 11.977517 39 1 0 3.165284 4.955271 8.579090 40 1 0 1.456177 5.944882 7.073428 41 1 0 1.966817 8.757143 2.452981 42 1 0 0.492441 10.995379 -0.899538 43 1 0 -1.596556 11.536772 0.417443 44 1 0 -0.969401 11.066215 4.819389 45 1 0 -0.328036 10.075438 6.146232 46 1 0 -0.457694 6.479627 3.639199 47 1 0 -2.234192 6.445258 3.589555 48 1 0 -1.326620 7.380663 2.384665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862431 0.000000 3 F 8.734079 5.428613 0.000000 4 O 4.633572 4.239296 4.785462 0.000000 5 N 5.388436 3.923126 5.496911 2.796580 0.000000 6 N 5.832214 5.215213 6.135725 3.045359 1.348679 7 N 7.577587 5.396659 5.322454 4.327159 2.190134 8 N 2.554967 5.226008 7.419817 2.753874 4.303092 9 N 9.328018 12.612415 13.078941 8.949867 10.001069 10 C 7.123516 5.891954 5.989309 3.940345 2.076734 11 C 6.567306 4.090119 4.965918 3.667634 1.348107 12 C 4.049355 3.016801 5.778363 2.424147 1.438169 13 C 4.014339 2.882131 4.876682 1.400688 2.470836 14 C 2.850367 2.982306 5.905845 2.437792 3.827624 15 C 3.748077 3.806353 5.664860 2.929149 5.016078 16 C 1.739063 4.189831 7.180735 2.930650 4.220649 17 C 1.716565 6.278623 9.534372 4.963939 5.828350 18 C 2.543291 6.298172 8.779587 4.056052 5.237300 19 C 8.188623 11.514830 12.199229 7.933556 9.018491 20 C 3.981724 7.576850 9.460361 4.720009 5.922712 21 C 4.704599 8.652419 10.790860 6.028208 6.883839 22 C 6.078488 9.878325 11.576722 6.910444 7.786856 23 C 6.763725 10.156540 11.168112 6.721135 7.852668 24 C 6.289350 9.260078 9.885634 5.575424 7.020810 25 C 4.972157 7.943012 8.962452 4.444610 6.010019 26 C 5.246375 2.379034 3.625395 2.349840 2.985404 27 C 6.422663 3.629724 2.349989 2.636528 3.579521 28 C 7.600631 4.087279 1.341343 4.023397 4.591365 29 C 7.836376 3.621481 2.352037 4.934630 5.082912 30 C 6.907976 2.348011 3.611041 4.787567 4.681311 31 C 5.574348 1.357947 4.070950 3.676988 3.674525 32 H 7.893682 6.965537 6.644132 4.667314 3.118311 33 H 6.780820 3.496136 4.676045 4.140164 2.136731 34 H 4.129839 4.777847 5.740455 0.974872 3.122012 35 H 2.848197 2.255235 6.242391 3.357684 4.123117 36 H 2.455005 7.189288 10.613536 6.025952 6.747388 37 H 4.430676 8.648582 11.307632 6.522949 7.117526 38 H 6.783678 10.736631 12.612653 7.927806 8.622456 39 H 7.115401 9.713166 9.737485 5.774398 7.370542 40 H 4.905010 7.332578 7.977180 3.611444 5.545443 41 H 6.566111 4.516066 2.596976 2.234421 3.667543 42 H 8.876052 4.510973 2.592013 5.978453 6.045767 43 H 7.342926 2.557692 4.511975 5.757505 5.425916 44 H 4.143450 2.311878 6.073332 3.361116 2.076665 45 H 3.441161 3.825185 6.737217 2.746216 2.037267 46 H 4.230864 4.645528 5.554362 2.575539 5.108271 47 H 3.528280 4.385930 6.643679 3.918605 5.933114 48 H 4.645471 3.482921 4.941381 3.313864 5.221038 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.331015 6.301839 0.000000 9 N 8.962940 10.975594 7.600222 0.000000 10 C 1.321010 1.357885 5.596763 9.659024 0.000000 11 C 2.205733 1.317760 5.570919 11.121087 2.082084 12 C 2.418170 3.591988 3.341489 9.950710 3.454983 13 C 3.273164 4.322237 2.945587 9.937672 4.224104 14 C 4.573145 5.829665 2.471355 10.008812 5.664831 15 C 5.681376 6.807958 3.162234 10.313828 6.675376 16 C 4.635417 6.351902 1.302471 8.861742 5.892185 17 C 5.879428 7.931194 2.304527 7.741089 7.198545 18 C 5.085606 7.222051 1.375619 6.838385 6.375935 19 C 8.041749 10.122649 6.474637 1.142307 8.827408 20 C 5.442173 7.673031 2.454083 5.371690 6.633793 21 C 6.309482 8.574344 3.722222 4.812213 7.463547 22 C 7.027624 9.269123 4.865963 3.489736 8.057493 23 C 6.984720 9.147953 5.077294 2.571890 7.900342 24 C 6.204763 8.301478 4.238721 3.493497 7.112407 25 C 5.385118 7.525455 2.858264 4.816019 6.439681 26 C 4.016961 4.261070 4.407034 11.270083 4.596552 27 C 4.356696 4.243055 5.177926 11.436424 4.643089 28 C 5.439922 4.802801 6.533889 12.750468 5.488356 29 C 6.145599 5.337309 7.200391 13.837806 6.208968 30 C 5.910392 5.347636 6.671575 13.709609 6.173805 31 C 4.916552 4.835464 5.336677 12.490159 5.422138 32 H 2.098685 2.148327 6.201439 9.306642 1.081123 33 H 3.233190 2.146548 6.077882 12.082276 3.142754 34 H 3.105700 4.808829 1.935023 8.087754 4.179577 35 H 5.073978 6.119506 3.319472 10.911607 6.122820 36 H 6.737664 8.823496 3.347097 7.697175 8.046130 37 H 6.656029 8.900374 4.060675 5.619884 7.849516 38 H 7.840005 10.071040 5.827572 3.468043 8.840813 39 H 6.500472 8.450610 4.882985 3.475415 7.270597 40 H 5.026147 7.031415 2.507969 5.635533 6.046315 41 H 4.116942 4.240249 4.925959 10.627209 4.386538 42 H 7.087773 6.050399 8.277611 14.838482 7.026174 43 H 6.715684 6.068388 7.429382 14.621115 6.970947 44 H 3.253099 3.987805 4.077541 10.898980 4.125612 45 H 2.493022 4.192150 2.736784 9.142498 3.735174 46 H 5.547009 6.778280 2.966621 9.571058 6.507510 47 H 6.584940 7.819131 3.475187 10.514500 7.648129 48 H 6.032732 6.808846 4.164007 11.262260 6.879172 11 12 13 14 15 11 C 0.000000 12 C 2.520989 0.000000 13 C 3.304274 1.554879 0.000000 14 C 4.747946 2.549982 1.563768 0.000000 15 C 5.799295 3.915260 2.550839 1.532766 0.000000 16 C 5.398228 2.952453 2.506437 1.501436 2.482167 17 C 7.137543 4.727128 4.784090 3.914232 4.697721 18 C 6.567238 4.326639 4.233854 3.664195 4.351749 19 C 10.180821 8.891408 8.872738 8.897936 9.234404 20 C 7.244493 5.294900 5.236089 4.919428 5.469808 21 C 8.212256 6.311193 6.467125 6.131123 6.770902 22 C 9.072547 7.391129 7.531333 7.326272 7.877762 23 C 9.072616 7.601696 7.573660 7.521935 7.909146 24 C 8.201864 6.780320 6.553874 6.575541 6.833371 25 C 7.245641 5.588392 5.303387 5.215268 5.526287 26 C 3.193262 2.500219 1.520120 2.535905 3.005677 27 C 3.501707 3.547725 2.527355 3.636401 3.698496 28 C 4.151737 4.680497 3.803554 4.791363 4.714856 29 C 4.517927 5.037214 4.344032 5.139360 5.155073 30 C 4.277261 4.361265 3.843289 4.427932 4.680925 31 C 3.629416 3.091789 2.556927 3.118306 3.633009 32 H 3.125415 4.440485 5.150779 6.561903 7.514658 33 H 1.080963 2.858964 3.494272 4.820930 5.813497 34 H 4.215463 2.626058 1.921924 2.517385 3.105639 35 H 4.912014 2.756062 2.171462 1.093855 2.160586 36 H 8.060417 5.681898 5.843288 4.953150 5.703292 37 H 8.454226 6.444417 6.749124 6.296176 7.059777 38 H 9.902782 8.243075 8.489703 8.261222 8.866154 39 H 8.456343 7.257009 6.907297 7.054055 7.167034 40 H 6.713768 5.125500 4.599043 4.585165 4.733683 41 H 3.748034 3.783081 2.716777 3.879641 3.848981 42 H 5.342752 6.081347 5.428232 6.194466 6.129219 43 H 4.971320 5.044904 4.692775 5.099698 5.393553 44 H 2.759623 1.091502 2.191712 2.837810 4.245603 45 H 3.315900 1.091676 2.183826 2.738228 4.175281 46 H 5.930666 4.199144 2.760284 2.162314 1.092025 47 H 6.775451 4.719139 3.508364 2.175925 1.093364 48 H 5.770429 4.235471 2.811448 2.171000 1.093153 16 17 18 19 20 16 C 0.000000 17 C 2.433547 0.000000 18 C 2.227100 1.371364 0.000000 19 C 7.728655 6.612536 5.696102 0.000000 20 C 3.589416 2.535755 1.466859 4.229396 0.000000 21 C 4.716451 3.035636 2.501028 3.718282 1.402020 22 C 5.971044 4.412350 3.771956 2.451986 2.423514 23 C 6.315827 5.207867 4.266542 1.429586 2.799815 24 C 5.529670 4.939581 3.758616 2.453673 2.423109 25 C 4.145948 3.757443 2.480686 3.720542 1.401785 26 C 3.851068 6.217715 5.724571 10.234197 6.720202 27 C 4.874629 7.224194 6.535021 10.466307 7.335476 28 C 6.136342 8.524788 7.894682 11.802132 8.721031 29 C 6.578546 8.975064 8.533477 12.849950 9.512488 30 C 5.862700 8.191804 7.935402 12.670253 9.053163 31 C 4.509482 6.818569 6.573394 11.429177 7.717888 32 H 6.665524 7.775820 6.864532 8.569165 6.902672 33 H 5.689219 7.581970 7.138277 11.114582 7.963685 34 H 2.465956 4.184332 3.160901 7.044939 3.747264 35 H 2.120418 4.265736 4.329917 9.787321 5.693464 36 H 3.493689 1.080807 2.212750 6.608180 2.938229 37 H 4.822223 2.751401 2.726194 4.586809 2.160722 38 H 6.863873 5.083583 4.650482 2.668546 3.409635 39 H 6.173959 5.879512 4.630932 2.671935 3.408912 40 H 3.759263 4.019247 2.676139 4.598534 2.149730 41 H 4.896489 7.126054 6.260398 9.699848 6.872406 42 H 7.647512 10.047289 9.614316 13.867112 10.586094 43 H 6.504399 8.747850 8.634012 13.563793 9.827497 44 H 3.391806 5.109828 4.978275 9.825232 6.084655 45 H 2.538298 3.848950 3.473481 8.068124 4.413785 46 H 2.756844 4.810961 4.180985 8.528201 5.061946 47 H 2.706999 4.539829 4.424712 9.427348 5.597137 48 H 3.435328 5.730580 5.403049 10.199542 6.510063 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.412017 1.402266 0.000000 24 C 2.789197 2.426628 1.401398 0.000000 25 C 2.415729 2.790547 2.412786 1.386543 0.000000 26 C 7.975830 9.012979 8.976259 7.881585 6.677901 27 C 8.646258 9.546378 9.309782 8.105264 7.031731 28 C 10.032726 10.931639 10.671392 9.447168 8.399537 29 C 10.788180 11.788267 11.655718 10.485798 9.354972 30 C 10.266124 11.368749 11.399232 10.321322 9.098685 31 C 8.908273 10.036823 10.128117 9.100008 7.843367 32 H 7.632705 8.050849 7.788999 7.063537 6.591283 33 H 8.967945 9.910993 9.958525 9.061105 8.025065 34 H 5.058727 5.944272 5.795039 4.691451 3.511955 35 H 6.794804 8.062404 8.387959 7.528126 6.154217 36 H 2.941761 4.260848 5.275734 5.280943 4.282130 37 H 1.085937 2.137101 3.392520 3.874810 3.403111 38 H 2.151544 1.085299 2.155799 3.407526 3.875770 39 H 3.874484 3.407839 2.155224 1.085322 2.151504 40 H 3.396155 3.875293 3.398802 2.147665 1.084793 41 H 8.199380 8.983239 8.614888 7.359941 6.389928 42 H 11.867300 12.855163 12.693899 11.504718 10.396951 43 H 10.994251 12.149767 12.263845 11.231575 9.975479 44 H 7.024063 8.180101 8.508451 7.751134 6.523038 45 H 5.324161 6.431344 6.756878 6.064253 4.878065 46 H 6.428031 7.405111 7.266214 6.094816 4.868364 47 H 6.815854 7.961028 8.088349 7.098819 5.788983 48 H 7.825181 8.917338 8.898314 7.771484 6.495111 26 27 28 29 30 26 C 0.000000 27 C 1.394439 0.000000 28 C 2.409861 1.387968 0.000000 29 C 2.824725 2.430114 1.388407 0.000000 30 C 2.443733 2.789170 2.387840 1.391757 0.000000 31 C 1.396320 2.383390 2.729624 2.396941 1.386204 32 H 5.573727 5.487792 6.305836 7.116263 7.183551 33 H 2.987517 3.371699 3.744462 3.802124 3.454542 34 H 3.193843 3.607794 4.995245 5.875782 5.633335 35 H 2.758083 4.046960 5.009762 5.058811 4.097339 36 H 7.271672 8.299340 9.595320 10.015481 9.187626 37 H 8.267822 9.079486 10.451752 11.092028 10.445322 38 H 9.985718 10.561766 11.947351 12.774848 12.311370 39 H 8.116786 8.155833 9.443662 10.575491 10.552725 40 H 5.872647 6.115690 7.462064 8.464367 8.296298 41 H 2.145103 1.082990 2.151077 3.407618 3.872038 42 H 3.909131 3.405639 2.147490 1.084667 2.166727 43 H 3.411418 3.873649 3.386633 2.167076 1.085048 44 H 2.710521 3.935998 4.859501 4.908647 3.988968 45 H 3.451477 4.468168 5.683839 6.098167 5.398704 46 H 3.328467 3.691986 4.800628 5.505575 5.268563 47 H 4.015098 4.759724 5.697967 6.022045 5.451580 48 H 2.667781 3.215382 3.984038 4.303589 3.905316 31 32 33 34 35 31 C 0.000000 32 H 6.465274 0.000000 33 H 3.022539 4.157375 0.000000 34 H 4.431406 4.802797 4.799961 0.000000 35 H 2.815578 7.094716 4.787103 3.515607 0.000000 36 H 7.816580 8.569673 8.516024 5.221355 5.213300 37 H 9.065066 8.086570 9.151486 5.582022 6.806629 38 H 10.965630 8.787137 10.749881 6.963451 8.935865 39 H 9.408412 7.133576 9.331844 4.990307 8.068243 40 H 7.097917 6.274272 7.442985 2.750836 5.605473 41 H 3.370397 5.085710 3.908413 3.164060 4.530851 42 H 3.392306 7.888918 4.563886 6.930079 6.069649 43 H 2.136293 8.000214 4.032350 6.554521 4.565997 44 H 2.766981 5.159980 2.734066 3.625403 2.601185 45 H 4.082698 4.580235 3.813528 2.538970 3.035589 46 H 4.262956 7.236692 6.098228 2.667472 3.062644 47 H 4.444054 8.480792 6.764176 3.925988 2.526477 48 H 3.090690 7.763959 5.616148 3.761058 2.483432 36 37 38 39 40 36 H 0.000000 37 H 2.333370 0.000000 38 H 4.731838 2.467907 0.000000 39 H 6.294476 4.960040 4.299970 0.000000 40 H 4.744999 4.296778 4.960537 2.483424 0.000000 41 H 8.201065 8.744354 10.019449 7.308883 5.433056 42 H 11.084152 12.176571 13.845818 11.552982 9.487070 43 H 9.694469 11.089419 13.061258 11.515370 9.213607 44 H 5.998537 7.017298 8.979263 8.280979 6.098539 45 H 4.749483 5.400085 7.239948 6.658693 4.593975 46 H 5.827326 6.875196 8.438887 6.312856 3.967717 47 H 5.439732 7.021900 8.905871 7.501324 5.099664 48 H 6.735638 8.117031 9.916164 8.026869 5.638255 41 42 43 44 45 41 H 0.000000 42 H 4.292187 0.000000 43 H 4.956549 2.528133 0.000000 44 H 4.421886 5.903230 4.471227 0.000000 45 H 4.543606 7.152786 6.046790 1.775810 0.000000 46 H 3.531635 6.472628 6.103395 4.763558 4.385417 47 H 4.927990 6.949107 6.032610 4.946254 4.832001 48 H 3.570167 5.211636 4.606090 4.431566 4.733748 46 47 48 46 H 0.000000 47 H 1.777524 0.000000 48 H 1.772217 1.774945 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344756 0.0740173 0.0661348 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8074824022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7531342342 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000443 0.000138 -0.000215 Rot= 1.000000 0.000004 0.000016 0.000013 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156550 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001676 -0.000000495 -0.000028148 2 9 0.000004307 0.000008008 -0.000001411 3 9 0.000005134 -0.000011280 -0.000010275 4 8 0.000018719 0.000025203 -0.000006985 5 7 0.000001168 -0.000025937 -0.000007745 6 7 -0.000012215 0.000040931 0.000023884 7 7 0.000030217 -0.000017523 -0.000014549 8 7 -0.000026413 0.000013433 -0.000014332 9 7 0.035435303 -0.020954856 0.031719136 10 6 0.000011996 -0.000006801 -0.000004536 11 6 -0.000030793 0.000022611 0.000020148 12 6 0.000000638 -0.000007981 -0.000025344 13 6 0.000000149 -0.000058488 0.000004750 14 6 0.000073700 0.000062429 -0.000011842 15 6 -0.000000002 -0.000028108 0.000032756 16 6 -0.000036413 0.000009419 0.000019826 17 6 0.000030807 -0.000005938 -0.000006735 18 6 -0.000042566 0.000002604 -0.000022041 19 6 -0.034473957 0.020401631 -0.030866780 20 6 0.000079607 -0.000060102 0.000088205 21 6 -0.000071833 0.000071954 -0.000151612 22 6 0.000454018 -0.000227869 -0.000205319 23 6 -0.001132334 0.000665880 -0.001014321 24 6 -0.000078195 0.000006292 0.000547819 25 6 -0.000157806 0.000055243 -0.000055604 26 6 0.000002624 0.000024006 0.000012962 27 6 0.000005839 0.000008083 0.000006918 28 6 -0.000000137 0.000009981 0.000009064 29 6 -0.000011253 -0.000015791 -0.000010231 30 6 0.000005262 0.000012261 0.000001950 31 6 -0.000002320 0.000008500 0.000001990 32 1 0.000001280 -0.000004477 -0.000001507 33 1 -0.000008787 0.000012597 0.000010994 34 1 -0.000014967 -0.000017535 0.000003576 35 1 -0.000020180 -0.000035018 -0.000010862 36 1 0.000002680 0.000000347 -0.000003210 37 1 -0.000012721 0.000008499 -0.000014125 38 1 -0.000014056 -0.000003275 0.000017850 39 1 0.000017710 0.000002195 -0.000013662 40 1 -0.000008250 0.000018729 -0.000005386 41 1 -0.000004816 -0.000008926 -0.000001791 42 1 0.000000922 0.000001276 0.000000153 43 1 -0.000000842 -0.000001462 -0.000000557 44 1 -0.000008177 -0.000008734 0.000006721 45 1 0.000000138 -0.000002002 -0.000001157 46 1 0.000002661 0.000002076 -0.000003292 47 1 -0.000007204 0.000009995 -0.000010411 48 1 -0.000010320 -0.000001587 -0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.035435303 RMS 0.006044849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970023 RMS 0.003224492 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 ITU= 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313459 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28635 -0.00002 0.00000 -0.00002 -0.00002 3.28633 R2 3.24384 0.00002 0.00000 0.00002 0.00002 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53477 0.00001 0.00000 0.00001 0.00001 2.53478 R5 2.64692 -0.00000 0.00000 -0.00000 -0.00000 2.64692 R6 1.84224 0.00001 0.00000 0.00001 0.00001 1.84225 R7 2.54863 0.00001 0.00000 0.00001 0.00001 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71775 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49020 0.00002 0.00000 0.00002 0.00002 2.49023 R13 2.46131 -0.00002 0.00000 -0.00002 -0.00002 2.46130 R14 2.59954 0.00000 0.00000 0.00000 0.00000 2.59954 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93829 0.00000 0.00000 0.00000 0.00000 2.93829 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95509 -0.00002 0.00000 -0.00002 -0.00002 2.95508 R22 2.87261 0.00000 0.00000 0.00000 0.00000 2.87261 R23 2.89651 0.00000 0.00000 0.00000 0.00000 2.89651 R24 2.83730 -0.00001 0.00000 -0.00001 -0.00001 2.83730 R25 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R26 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64943 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00015 0.00015 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00039 0.00000 -0.00038 -0.00038 2.64788 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R43 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R44 2.63866 0.00001 0.00000 0.00001 0.00001 2.63867 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62288 R46 2.04655 0.00000 0.00000 0.00000 0.00000 2.04655 R47 2.62371 0.00000 0.00000 0.00000 0.00000 2.62371 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56263 -0.00001 0.00000 -0.00001 -0.00001 1.56262 A2 1.86101 -0.00001 0.00000 -0.00001 -0.00001 1.86100 A3 1.91554 -0.00001 0.00000 -0.00001 -0.00001 1.91554 A4 2.10055 0.00001 0.00000 0.00001 0.00001 2.10056 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78253 0.00001 0.00000 0.00001 0.00001 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00000 0.00000 2.14819 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14365 -0.00000 0.00000 -0.00000 -0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94122 -0.00000 0.00000 -0.00000 -0.00000 1.94122 A16 1.91277 0.00000 0.00000 0.00000 0.00000 1.91277 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93043 0.00001 0.00000 0.00001 0.00001 1.93044 A19 1.91942 -0.00001 0.00000 -0.00001 -0.00001 1.91941 A20 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89996 A21 1.92161 -0.00000 0.00000 -0.00000 -0.00000 1.92160 A22 1.92893 -0.00001 0.00000 -0.00001 -0.00001 1.92892 A23 1.86849 0.00000 0.00000 0.00000 0.00000 1.86849 A24 1.91465 0.00000 0.00000 0.00000 0.00000 1.91466 A25 1.89875 0.00000 0.00000 0.00000 0.00000 1.89876 A26 1.93077 -0.00000 0.00000 -0.00000 -0.00000 1.93077 A27 1.93600 0.00001 0.00000 0.00001 0.00001 1.93600 A28 1.91454 -0.00001 0.00000 -0.00000 -0.00000 1.91453 A29 1.88994 0.00003 0.00000 0.00003 0.00003 1.88996 A30 1.91599 -0.00000 0.00000 -0.00000 -0.00000 1.91599 A31 1.91205 -0.00002 0.00000 -0.00002 -0.00002 1.91204 A32 1.89468 -0.00001 0.00000 -0.00001 -0.00001 1.89467 A33 1.91629 0.00000 0.00000 0.00000 0.00000 1.91629 A34 1.93370 -0.00001 0.00000 -0.00001 -0.00001 1.93369 A35 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A36 1.89983 0.00001 0.00000 0.00001 0.00001 1.89984 A37 1.89178 0.00000 0.00000 0.00000 0.00000 1.89178 A38 1.89435 -0.00001 0.00000 -0.00001 -0.00001 1.89434 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15491 -0.00002 0.00000 -0.00002 -0.00002 2.15490 A42 1.92684 0.00001 0.00000 0.00001 0.00001 1.92685 A43 2.11224 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A44 2.24366 -0.00001 0.00000 -0.00001 -0.00001 2.24366 A45 1.99063 -0.00002 0.00000 -0.00002 -0.00002 1.99061 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20928 0.00001 0.00000 0.00001 0.00001 2.20929 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08904 0.00005 0.00000 0.00005 0.00005 2.08909 A50 2.07679 -0.00009 0.00000 -0.00009 -0.00009 2.07670 A51 2.10778 -0.00003 0.00000 -0.00003 -0.00003 2.10775 A52 2.09489 -0.00001 0.00000 -0.00000 -0.00000 2.09488 A53 2.08027 0.00003 0.00000 0.00003 0.00003 2.08030 A54 2.09090 0.00009 0.00000 0.00009 0.00009 2.09099 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09368 0.00002 0.00000 0.00002 0.00002 2.09370 A58 2.09712 0.00002 0.00000 0.00002 0.00002 2.09715 A59 2.09238 -0.00005 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10351 -0.00006 0.00000 -0.00005 -0.00005 2.10346 A63 2.10641 -0.00003 0.00000 -0.00003 -0.00003 2.10639 A64 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A65 2.09788 0.00003 0.00000 0.00003 0.00003 2.09791 A66 2.09783 -0.00001 0.00000 -0.00001 -0.00001 2.09782 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A69 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10389 0.00000 0.00000 0.00000 0.00000 2.10389 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07940 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13991 -0.00001 0.00000 -0.00001 -0.00001 3.13990 A85 3.14479 -0.00001 0.00000 -0.00001 -0.00001 3.14478 D1 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D2 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D3 0.00839 0.00001 0.00000 0.00001 0.00001 0.00840 D4 -3.10380 -0.00001 0.00000 -0.00001 -0.00001 -3.10381 D5 1.19141 0.00001 0.00000 0.00001 0.00001 1.19142 D6 -0.92655 0.00001 0.00000 0.00001 0.00001 -0.92654 D7 -3.03049 0.00001 0.00000 0.00001 0.00001 -3.03048 D8 0.01264 -0.00003 0.00000 -0.00003 -0.00003 0.01262 D9 3.04923 -0.00003 0.00000 -0.00002 -0.00002 3.04920 D10 -0.01552 0.00003 0.00000 0.00003 0.00003 -0.01549 D11 3.12886 0.00001 0.00000 0.00001 0.00001 3.12888 D12 -3.03952 0.00003 0.00000 0.00003 0.00003 -3.03949 D13 0.10486 0.00001 0.00000 0.00001 0.00001 0.10488 D14 -1.58921 0.00001 0.00000 0.00001 0.00001 -1.58920 D15 2.55394 0.00000 0.00000 0.00000 0.00000 2.55395 D16 0.50170 0.00000 0.00000 0.00000 0.00000 0.50170 D17 1.42407 0.00001 0.00000 0.00001 0.00001 1.42409 D18 -0.71596 0.00000 0.00000 0.00000 0.00000 -0.71595 D19 -2.76820 0.00000 0.00000 0.00000 0.00000 -2.76820 D20 -0.00624 0.00002 0.00000 0.00001 0.00001 -0.00622 D21 3.12762 0.00001 0.00000 0.00001 0.00001 3.12764 D22 -0.00262 0.00000 0.00000 0.00000 0.00000 -0.00262 D23 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D24 0.01069 -0.00002 0.00000 -0.00002 -0.00002 0.01067 D25 -3.13382 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D26 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D27 3.13163 -0.00001 0.00000 -0.00001 -0.00001 3.13163 D28 0.01370 0.00001 0.00000 0.00001 0.00001 0.01371 D29 3.14133 0.00003 0.00000 0.00002 0.00002 3.14135 D30 0.88107 0.00000 0.00000 0.00000 0.00000 0.88107 D31 3.00752 -0.00000 0.00000 -0.00000 -0.00000 3.00752 D32 -1.16146 -0.00000 0.00000 -0.00000 -0.00000 -1.16147 D33 3.01088 0.00001 0.00000 0.00001 0.00001 3.01089 D34 -1.14585 0.00000 0.00000 0.00000 0.00000 -1.14585 D35 0.96835 0.00001 0.00000 0.00001 0.00001 0.96836 D36 -1.17315 0.00001 0.00000 0.00001 0.00001 -1.17314 D37 0.95330 -0.00000 0.00000 -0.00000 -0.00000 0.95330 D38 3.06750 0.00000 0.00000 0.00000 0.00000 3.06751 D39 -1.02126 0.00001 0.00000 0.00001 0.00001 -1.02125 D40 1.09832 0.00001 0.00000 0.00001 0.00001 1.09833 D41 -3.11993 0.00002 0.00000 0.00002 0.00002 -3.11991 D42 3.13985 0.00002 0.00000 0.00002 0.00002 3.13987 D43 -1.02375 0.00002 0.00000 0.00002 0.00002 -1.02374 D44 1.04118 0.00002 0.00000 0.00002 0.00002 1.04121 D45 1.04506 0.00001 0.00000 0.00001 0.00001 1.04508 D46 -3.11854 0.00001 0.00000 0.00001 0.00001 -3.11853 D47 -1.05361 0.00002 0.00000 0.00002 0.00002 -1.05359 D48 -0.05138 0.00002 0.00000 0.00002 0.00002 -0.05135 D49 3.13830 0.00002 0.00000 0.00001 0.00001 3.13831 D50 2.02475 0.00002 0.00000 0.00002 0.00002 2.02477 D51 -1.06876 0.00002 0.00000 0.00001 0.00001 -1.06875 D52 -2.15414 0.00003 0.00000 0.00003 0.00003 -2.15411 D53 1.03553 0.00002 0.00000 0.00002 0.00002 1.03555 D54 0.99796 -0.00001 0.00000 -0.00001 -0.00001 0.99795 D55 3.09701 -0.00000 0.00000 -0.00000 -0.00000 3.09701 D56 -1.08692 -0.00002 0.00000 -0.00001 -0.00001 -1.08694 D57 -1.12076 -0.00001 0.00000 -0.00001 -0.00001 -1.12077 D58 0.97829 0.00000 0.00000 0.00000 0.00000 0.97829 D59 3.07754 -0.00001 0.00000 -0.00001 -0.00001 3.07753 D60 3.08343 0.00001 0.00000 0.00001 0.00001 3.08344 D61 -1.10071 0.00002 0.00000 0.00002 0.00002 -1.10069 D62 0.99854 0.00001 0.00000 0.00001 0.00001 0.99855 D63 2.33258 0.00003 0.00000 0.00003 0.00003 2.33261 D64 -0.80561 0.00003 0.00000 0.00003 0.00003 -0.80558 D65 -1.81905 0.00003 0.00000 0.00003 0.00003 -1.81902 D66 1.32595 0.00003 0.00000 0.00003 0.00003 1.32598 D67 0.27058 0.00000 0.00000 0.00000 0.00000 0.27059 D68 -2.86760 0.00000 0.00000 0.00000 0.00000 -2.86760 D69 -0.01412 -0.00001 0.00000 -0.00001 -0.00001 -0.01413 D70 -3.14055 -0.00003 0.00000 -0.00003 -0.00003 -3.14058 D71 3.09526 0.00001 0.00000 0.00001 0.00001 3.09526 D72 -0.03118 -0.00001 0.00000 -0.00001 -0.00001 -0.03119 D73 2.84418 -0.00000 0.00000 -0.00000 -0.00000 2.84418 D74 -0.29766 0.00001 0.00000 0.00001 0.00001 -0.29765 D75 -0.31330 0.00001 0.00000 0.00001 0.00001 -0.31328 D76 2.82805 0.00003 0.00000 0.00003 0.00003 2.82808 D77 3.12770 0.00001 0.00000 0.00001 0.00001 3.12771 D78 -0.03802 0.00001 0.00000 0.00001 0.00001 -0.03801 D79 -0.01365 -0.00000 0.00000 -0.00000 -0.00000 -0.01365 D80 3.10382 -0.00000 0.00000 -0.00000 -0.00000 3.10382 D81 -3.13066 -0.00002 0.00000 -0.00002 -0.00002 -3.13068 D82 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00384 D83 0.01069 -0.00001 0.00000 -0.00001 -0.00001 0.01068 D84 -3.13799 0.00001 0.00000 0.00001 0.00001 -3.13798 D85 0.00663 0.00001 0.00000 0.00001 0.00001 0.00664 D86 3.13709 0.00000 0.00000 0.00000 0.00000 3.13709 D87 -3.11104 0.00001 0.00000 0.00001 0.00001 -3.11103 D88 0.01942 0.00000 0.00000 0.00000 0.00000 0.01943 D89 -3.14137 -0.00002 0.00000 -0.00002 -0.00002 -3.14139 D90 0.00349 -0.00001 0.00000 -0.00001 -0.00001 0.00348 D91 0.01124 -0.00001 0.00000 -0.00001 -0.00001 0.01123 D92 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00640 -0.00000 0.00000 -0.00000 -0.00000 -0.00640 D96 3.13744 -0.00001 0.00000 -0.00001 -0.00001 3.13744 D97 -0.00077 0.00001 0.00000 0.00001 0.00001 -0.00076 D98 -3.13520 -0.00001 0.00000 -0.00001 -0.00001 -3.13521 D99 3.13855 0.00001 0.00000 0.00001 0.00001 3.13856 D100 0.00412 -0.00001 0.00000 -0.00001 -0.00001 0.00412 D101 -3.09652 -0.00002 0.00000 -0.00002 -0.00002 -3.09654 D102 0.02971 -0.00000 0.00000 -0.00000 -0.00000 0.02970 D103 -0.00059 -0.00001 0.00000 -0.00001 -0.00001 -0.00060 D104 3.12564 0.00001 0.00000 0.00001 0.00001 3.12564 D105 -0.03590 0.00001 0.00000 0.00001 0.00001 -0.03589 D106 3.09380 0.00001 0.00000 0.00001 0.00001 3.09382 D107 -3.13073 0.00001 0.00000 0.00001 0.00001 -3.13072 D108 -0.00102 0.00001 0.00000 0.00000 0.00000 -0.00102 D109 3.14096 0.00002 0.00000 0.00002 0.00002 3.14098 D110 0.00211 0.00001 0.00000 0.00001 0.00001 0.00211 D111 0.01491 -0.00000 0.00000 -0.00000 -0.00000 0.01491 D112 -3.12395 -0.00001 0.00000 -0.00001 -0.00001 -3.12396 D113 -3.14081 -0.00001 0.00000 -0.00001 -0.00001 -3.14081 D114 -0.00117 -0.00001 0.00000 -0.00001 -0.00001 -0.00118 D115 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D116 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D117 0.00033 -0.00001 0.00000 -0.00001 -0.00001 0.00032 D118 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D119 -3.13927 -0.00001 0.00000 -0.00001 -0.00001 -3.13928 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D121 3.13107 0.00000 0.00000 0.00000 0.00000 3.13108 D122 0.00116 0.00001 0.00000 0.00001 0.00001 0.00117 D123 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D124 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033114 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-7.298702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995650 7.967910 6.679623 2 9 0 -2.066423 10.758176 2.807325 3 9 0 2.434539 9.548362 0.023873 4 8 0 1.047402 8.402190 4.458149 5 7 0 1.085081 11.120143 5.115535 6 7 0 2.046456 10.822407 6.013340 7 7 0 2.790656 12.362047 4.527808 8 7 0 -0.521748 7.365037 6.469529 9 7 0 3.813629 4.318333 11.955416 10 6 0 3.042912 11.595164 5.619645 11 6 0 1.550064 12.028326 4.234408 12 6 0 -0.159145 10.398866 5.116935 13 6 0 -0.094328 9.162877 4.175777 14 6 0 -1.385812 8.298707 4.350768 15 6 0 -1.352228 7.071975 3.432411 16 6 0 -1.510706 7.859355 5.781038 17 6 0 -2.200340 7.301697 8.047203 18 6 0 -0.883507 7.049950 7.758784 19 6 0 3.016770 4.789680 11.242070 20 6 0 0.117293 6.481035 8.667906 21 6 0 -0.081296 6.470425 10.055675 22 6 0 0.864436 5.915250 10.902859 23 6 0 2.038543 5.363786 10.370734 24 6 0 2.252303 5.380164 8.986035 25 6 0 1.298276 5.934923 8.146521 26 6 0 0.035895 9.646584 2.740563 27 6 0 1.182890 9.354438 2.003329 28 6 0 1.321295 9.843134 0.711632 29 6 0 0.347181 10.628890 0.110491 30 6 0 -0.802365 10.927762 0.835894 31 6 0 -0.937426 10.436119 2.124930 32 1 0 3.987045 11.610423 6.146151 33 1 0 0.955432 12.407836 3.415343 34 1 0 0.910824 8.011132 5.340651 35 1 0 -2.250832 8.919719 4.100566 36 1 0 -2.737861 7.108173 8.964678 37 1 0 -0.973700 6.920423 10.480394 38 1 0 0.709839 5.912225 11.977096 39 1 0 3.164498 4.955540 8.579167 40 1 0 1.455537 5.945137 7.073233 41 1 0 1.966596 8.757194 2.452742 42 1 0 0.492695 10.995591 -0.899885 43 1 0 -1.596340 11.537202 0.416948 44 1 0 -0.969605 11.066509 4.818968 45 1 0 -0.328422 10.075647 6.145833 46 1 0 -0.458149 6.479891 3.638749 47 1 0 -2.234650 6.445664 3.588967 48 1 0 -1.326913 7.380995 2.384149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862482 0.000000 3 F 8.734059 5.428621 0.000000 4 O 4.633552 4.239316 4.785465 0.000000 5 N 5.388442 3.923115 5.496959 2.796577 0.000000 6 N 5.832231 5.215212 6.135757 3.045354 1.348682 7 N 7.577604 5.396636 5.322506 4.327153 2.190145 8 N 2.554953 5.226007 7.419773 2.753827 4.303025 9 N 9.355195 12.638598 13.100260 8.974347 10.024648 10 C 7.123535 5.891944 5.989339 3.940332 2.076746 11 C 6.567311 4.090089 4.965997 3.667641 1.348107 12 C 4.049358 3.016804 5.778394 2.424143 1.438173 13 C 4.014332 2.882152 4.876687 1.400687 2.470838 14 C 2.850364 2.982354 5.905822 2.437779 3.827621 15 C 3.748055 3.806426 5.664824 2.929136 5.016079 16 C 1.739051 4.189863 7.180714 2.930635 4.220633 17 C 1.716576 6.278655 9.534330 4.963892 5.828311 18 C 2.543302 6.298188 8.779541 4.056002 5.237229 19 C 8.189399 11.515499 12.199673 7.934117 9.018903 20 C 3.981768 7.576870 9.460308 4.719956 5.922607 21 C 4.704641 8.652405 10.790746 6.028099 6.883698 22 C 6.078601 9.878336 11.576574 6.910327 7.786701 23 C 6.763790 10.156542 11.168036 6.721079 7.852506 24 C 6.289433 9.260176 9.885719 5.575497 7.020722 25 C 4.972185 7.943046 8.962446 4.444595 6.009894 26 C 5.246370 2.379041 3.625403 2.349844 2.985408 27 C 6.422645 3.629728 2.349996 2.636527 3.579540 28 C 7.600618 4.087281 1.341349 4.023398 4.591396 29 C 7.836378 3.621479 2.352043 4.934636 5.082941 30 C 6.907994 2.348008 3.611048 4.787576 4.681324 31 C 5.574367 1.357946 4.070959 3.676999 3.674526 32 H 7.893701 6.965526 6.644144 4.667291 3.118323 33 H 6.780819 3.496094 4.676154 4.140181 2.136730 34 H 4.129800 4.777865 5.740463 0.974879 3.122017 35 H 2.848197 2.255305 6.242382 3.357685 4.123148 36 H 2.455011 7.189321 10.613493 6.025902 6.747347 37 H 4.430730 8.648605 11.307564 6.522876 7.117439 38 H 6.783783 10.736646 12.612519 7.927700 8.622310 39 H 7.115480 9.713252 9.737552 5.774450 7.370417 40 H 4.905059 7.332634 7.977165 3.611419 5.545314 41 H 6.566077 4.516072 2.596984 2.234414 3.667569 42 H 8.876054 4.510970 2.592019 5.978458 6.045801 43 H 7.342957 2.557687 4.511982 5.757515 5.425926 44 H 4.143453 2.311879 6.073377 3.361116 2.076672 45 H 3.441160 3.825196 6.737239 2.746202 2.037272 46 H 4.230842 4.645593 5.554322 2.575526 5.108268 47 H 3.528245 4.386003 6.643641 3.918589 5.933109 48 H 4.645455 3.483003 4.941347 3.313864 5.221056 6 7 8 9 10 6 N 0.000000 7 N 2.265200 0.000000 8 N 4.330957 6.301779 0.000000 9 N 8.985218 10.996234 7.627113 0.000000 10 C 1.321013 1.357885 5.596703 9.679270 0.000000 11 C 2.205730 1.317772 5.570856 11.143684 2.082092 12 C 2.418182 3.592002 3.341424 9.976003 3.454999 13 C 3.273168 4.322238 2.945541 9.963158 4.224103 14 C 4.573147 5.829662 2.471334 10.035349 5.664828 15 C 5.681372 6.807955 3.162225 10.339741 6.675365 16 C 4.635412 6.351892 1.302462 8.888775 5.892178 17 C 5.879394 7.931162 2.304504 7.768038 7.198514 18 C 5.085537 7.221984 1.375619 6.865606 6.375865 19 C 8.042072 10.122905 6.475394 1.168766 8.827625 20 C 5.442049 7.672912 2.454118 5.398880 6.633661 21 C 6.309323 8.574185 3.722201 4.838487 7.463377 22 C 7.027429 9.268916 4.865984 3.515076 8.057266 23 C 6.984517 9.147738 5.077351 2.599061 7.900106 24 C 6.204619 8.301343 4.238854 3.518870 7.112234 25 C 5.384954 7.525304 2.858324 4.842318 6.439502 26 C 4.016962 4.261067 4.406995 11.294912 4.596545 27 C 4.356704 4.243067 5.177880 11.459807 4.643089 28 C 5.439940 4.802827 6.533846 12.773325 5.488367 29 C 6.145617 5.337329 7.200356 13.861516 6.208979 30 C 5.910400 5.347635 6.671551 13.734472 6.173804 31 C 4.916554 4.835454 5.336654 12.515522 5.422132 32 H 2.098688 2.148330 6.201378 9.324816 1.081123 33 H 3.233188 2.146560 6.077823 12.105461 3.142762 34 H 3.105711 4.808840 1.934960 8.112839 4.179584 35 H 5.074013 6.119539 3.319451 10.938424 6.122854 36 H 6.737627 8.823463 3.347074 7.723324 8.046097 37 H 6.655929 8.900277 4.060662 5.644916 7.849412 38 H 7.839823 10.070844 5.827587 3.489194 8.840600 39 H 6.500278 8.450421 4.883099 3.496636 7.270362 40 H 5.025965 7.031249 2.508034 5.660636 6.046113 41 H 4.116957 4.240275 4.925904 10.649687 4.386548 42 H 7.087795 6.050427 8.277576 14.861801 7.026191 43 H 6.715690 6.068382 7.429363 14.646367 6.970945 44 H 3.253112 3.987826 4.077477 10.924564 4.125634 45 H 2.493041 4.192170 2.736706 9.168124 3.735198 46 H 5.546997 6.778268 2.966621 9.596217 6.507488 47 H 6.584933 7.819125 3.475186 10.540621 7.648116 48 H 6.032742 6.808857 4.163998 11.287791 6.879174 11 12 13 14 15 11 C 0.000000 12 C 2.520990 0.000000 13 C 3.304279 1.554879 0.000000 14 C 4.747943 2.549979 1.563759 0.000000 15 C 5.799303 3.915261 2.550839 1.532768 0.000000 16 C 5.398212 2.952434 2.506423 1.501433 2.482162 17 C 7.137504 4.727093 4.784059 3.914221 4.697699 18 C 6.567170 4.326581 4.233816 3.664188 4.351745 19 C 10.181187 8.891945 8.873346 8.898654 9.235139 20 C 7.244389 5.294829 5.236055 4.919445 5.469836 21 C 8.212111 6.311091 6.467045 6.131097 6.770876 22 C 9.072377 7.391038 7.531264 7.326280 7.877766 23 C 9.072442 7.601596 7.573620 7.521965 7.909208 24 C 8.201778 6.780294 6.553943 6.575673 6.833565 25 C 7.245522 5.588314 5.303379 5.215318 5.526381 26 C 3.193270 2.500222 1.520122 2.535898 3.005686 27 C 3.501743 3.547736 2.527352 3.636380 3.698477 28 C 4.151789 4.680517 3.803556 4.791345 4.714837 29 C 4.517968 5.037237 4.344039 5.139354 5.155074 30 C 4.277272 4.361281 3.843300 4.427942 4.680955 31 C 3.629411 3.091796 2.556939 3.118322 3.633047 32 H 3.125425 4.440501 5.150772 6.561894 7.514634 33 H 1.080963 2.858961 3.494283 4.820932 5.813518 34 H 4.215478 2.626054 1.921920 2.517360 3.105608 35 H 4.912043 2.756091 2.171473 1.093855 2.160574 36 H 8.060376 5.681862 5.843256 4.953138 5.703268 37 H 8.454135 6.444358 6.749080 6.296175 7.059767 38 H 9.902621 8.242991 8.489641 8.261231 8.866160 39 H 8.456218 7.256959 6.907349 7.054179 7.167232 40 H 6.713647 5.125428 4.599042 4.585234 4.733804 41 H 3.748084 3.783092 2.716769 3.879607 3.848936 42 H 5.342801 6.081373 5.428239 6.194459 6.129216 43 H 4.971323 5.044919 4.692788 5.099717 5.393594 44 H 2.759626 1.091502 2.191716 2.837810 4.245614 45 H 3.315904 1.091676 2.183819 2.738220 4.175270 46 H 5.930671 4.199143 2.760287 2.162318 1.092024 47 H 6.775454 4.719133 3.508358 2.175922 1.093364 48 H 5.770455 4.235487 2.811460 2.171003 1.093155 16 17 18 19 20 16 C 0.000000 17 C 2.433533 0.000000 18 C 2.227104 1.371354 0.000000 19 C 7.729413 6.613293 5.696865 0.000000 20 C 3.589450 2.535780 1.466891 4.230127 0.000000 21 C 4.716447 3.035675 2.501021 3.718931 1.401947 22 C 5.971088 4.412466 3.772010 2.452451 2.423500 23 C 6.315880 5.207919 4.266592 1.430298 2.799834 24 C 5.529795 4.939608 3.758675 2.454135 2.423095 25 C 4.146001 3.757426 2.480686 3.721187 1.401714 26 C 3.851058 6.217690 5.724539 10.234782 6.720172 27 C 4.874609 7.224154 6.534976 10.466827 7.335429 28 C 6.136325 8.524753 7.894642 11.802634 8.720987 29 C 6.578538 8.975047 8.533451 12.850491 9.512460 30 C 5.862705 8.191804 7.935389 12.670846 9.053151 31 C 4.509489 6.818569 6.573382 11.429794 7.717879 32 H 6.665514 7.775786 6.864457 8.569269 6.902524 33 H 5.689202 7.581931 7.138215 11.114993 7.963596 34 H 2.465925 4.184264 3.160833 7.045531 3.747201 35 H 2.120411 4.265734 4.329916 9.788051 5.693487 36 H 3.493672 1.080805 2.212735 6.608910 2.938244 37 H 4.822231 2.751442 2.726183 4.587381 2.160657 38 H 6.863911 5.083683 4.650519 2.668764 3.409604 39 H 6.174075 5.879534 4.630975 2.672150 3.408880 40 H 3.759335 4.019243 2.676139 4.599101 2.149666 41 H 4.896458 7.125996 6.260339 9.700326 6.872342 42 H 7.647504 10.047272 9.614289 13.867637 10.586064 43 H 6.504410 8.747863 8.634009 13.564406 9.827495 44 H 3.391784 5.109796 4.978219 9.825783 6.084590 45 H 2.538271 3.848907 3.473408 8.068667 4.413700 46 H 2.756846 4.810932 4.180979 8.528914 5.061971 47 H 2.706990 4.539806 4.424717 9.428133 5.597187 48 H 3.435326 5.730563 5.403046 10.200258 6.510089 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.411976 1.402069 0.000000 24 C 2.788993 2.426254 1.401197 0.000000 25 C 2.415544 2.790341 2.412740 1.386618 0.000000 26 C 7.975750 9.012902 8.976216 7.881670 6.677904 27 C 8.646154 9.546258 9.309720 8.105348 7.031727 28 C 10.032625 10.931518 10.671328 9.447254 8.399536 29 C 10.788100 11.788178 11.655668 10.485890 9.354981 30 C 10.266068 11.368697 11.399199 10.321416 9.098702 31 C 8.908222 10.036783 10.128091 9.100100 7.843385 32 H 7.632520 8.050587 7.788724 7.063313 6.591073 33 H 8.967813 9.910845 9.958374 9.061051 8.024972 34 H 5.058610 5.944160 5.794991 4.691522 3.511932 35 H 6.794796 8.062439 8.387992 7.528246 6.154261 36 H 2.941825 4.261003 5.275786 5.280928 4.282090 37 H 1.085942 2.137193 3.392455 3.874610 3.402947 38 H 2.151590 1.085309 2.155607 3.407159 3.875576 39 H 3.874290 3.407473 2.155028 1.085332 2.151547 40 H 3.395990 3.875091 3.398731 2.147752 1.084795 41 H 8.199254 8.983088 8.614812 7.360018 6.389912 42 H 11.867219 12.855069 12.693845 11.504810 10.396959 43 H 10.994210 12.149736 12.263820 11.231670 9.975501 44 H 7.023972 8.180031 8.508355 7.751106 6.522964 45 H 5.324055 6.431260 6.756770 6.064194 4.877959 46 H 6.427990 7.405089 7.266277 6.095032 4.868473 47 H 6.815854 7.961073 8.088449 7.099041 5.789104 48 H 7.825153 8.917334 8.898369 7.771680 6.495204 26 27 28 29 30 26 C 0.000000 27 C 1.394439 0.000000 28 C 2.409864 1.387970 0.000000 29 C 2.824730 2.430118 1.388410 0.000000 30 C 2.443739 2.789174 2.387842 1.391758 0.000000 31 C 1.396325 2.383393 2.729627 2.396944 1.386206 32 H 5.573713 5.487779 6.305833 7.116263 7.183543 33 H 2.987538 3.371759 3.744544 3.802192 3.454566 34 H 3.193847 3.607798 4.995251 5.875791 5.633345 35 H 2.758090 4.046953 5.009757 5.058817 4.097362 36 H 7.271647 8.299299 9.595286 10.015465 9.187629 37 H 8.267782 9.079423 10.451696 11.091994 10.445310 38 H 9.985649 10.561659 11.947243 12.774770 12.311326 39 H 8.116855 8.155900 9.443732 10.575568 10.552805 40 H 5.872659 6.115684 7.462062 8.464383 8.296329 41 H 2.145102 1.082990 2.151079 3.407622 3.872042 42 H 3.909136 3.405643 2.147492 1.084668 2.166727 43 H 3.411424 3.873653 3.386636 2.167076 1.085048 44 H 2.710532 3.936019 4.859535 4.908685 3.988997 45 H 3.451476 4.468170 5.683852 6.098185 5.398719 46 H 3.328478 3.691968 4.800608 5.505575 5.268589 47 H 4.015103 4.759705 5.697947 6.022045 5.451610 48 H 2.667803 3.215371 3.984024 4.303595 3.905355 31 32 33 34 35 31 C 0.000000 32 H 6.465263 0.000000 33 H 3.022539 4.157385 0.000000 34 H 4.431417 4.802797 4.799979 0.000000 35 H 2.815607 7.094745 4.787130 3.515596 0.000000 36 H 7.816581 8.569638 8.515982 5.221284 5.213298 37 H 9.065054 8.086455 9.151404 5.581938 6.806648 38 H 10.965595 8.786891 10.749739 6.963348 8.935901 39 H 9.408491 7.133275 9.331760 4.990358 8.068357 40 H 7.097951 6.274032 7.442899 2.750798 5.605539 41 H 3.370400 5.085705 3.908483 3.164061 4.530832 42 H 3.392309 7.888924 4.563962 6.930087 6.069653 43 H 2.136294 8.000207 4.032358 6.554532 4.566029 44 H 2.766996 5.160003 2.734061 3.625396 2.601221 45 H 4.082706 4.580262 3.813524 2.538951 3.035613 46 H 4.262992 7.236655 6.098250 2.667444 3.062638 47 H 4.444089 8.480767 6.764190 3.925951 2.526449 48 H 3.090741 7.763947 5.616190 3.761043 2.483423 36 37 38 39 40 36 H 0.000000 37 H 2.333432 0.000000 38 H 4.731975 2.467972 0.000000 39 H 6.294464 4.959849 4.299595 0.000000 40 H 4.744977 4.296641 4.960345 2.483482 0.000000 41 H 8.201005 8.744270 10.019312 7.308941 5.433027 42 H 11.084137 12.176537 13.845736 11.553059 9.487084 43 H 9.694486 11.089421 13.061235 11.515453 9.213646 44 H 5.998504 7.017249 8.979196 8.280932 6.098481 45 H 4.749440 5.400022 7.239868 6.658610 4.593876 46 H 5.827293 6.875170 8.438867 6.313078 3.967851 47 H 5.439707 7.021905 8.905913 7.501557 5.099816 48 H 6.735620 8.117023 9.916163 8.027070 5.638371 41 42 43 44 45 41 H 0.000000 42 H 4.292192 0.000000 43 H 4.956553 2.528133 0.000000 44 H 4.421904 5.903273 4.471256 0.000000 45 H 4.543605 7.152808 6.046807 1.775808 0.000000 46 H 3.531588 6.472623 6.103432 4.763567 4.385403 47 H 4.927946 6.949103 6.032653 4.946256 4.831981 48 H 3.570131 5.211637 4.606141 4.431595 4.733751 46 47 48 46 H 0.000000 47 H 1.777528 0.000000 48 H 1.772219 1.774941 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343280 0.0739644 0.0660825 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9254835983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8711162680 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000561 -0.000261 0.000385 Rot= 1.000000 0.000002 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245505 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000015461 0.000003864 2 9 0.000002095 0.000005252 0.000003407 3 9 -0.000004162 -0.000008843 -0.000003504 4 8 0.000014527 0.000015315 0.000004635 5 7 -0.000000870 -0.000023796 -0.000005922 6 7 -0.000011615 0.000033240 0.000026715 7 7 0.000012992 -0.000022400 -0.000015838 8 7 -0.000007915 -0.000004817 -0.000010598 9 7 -0.009848795 0.005824056 -0.008808099 10 6 0.000007863 -0.000007191 -0.000004943 11 6 -0.000017175 0.000026779 0.000017733 12 6 0.000007207 -0.000004822 -0.000025537 13 6 0.000004756 -0.000047447 0.000001617 14 6 0.000067741 0.000063061 -0.000015253 15 6 -0.000001850 -0.000032399 0.000034576 16 6 -0.000013160 0.000006783 0.000011079 17 6 -0.000005104 0.000006889 0.000001683 18 6 0.000012886 -0.000012675 -0.000010498 19 6 0.009588474 -0.005659170 0.008571521 20 6 -0.000038618 0.000003204 -0.000018125 21 6 0.000027212 -0.000001550 0.000042716 22 6 -0.000132983 0.000051023 0.000058526 23 6 0.000312537 -0.000187712 0.000283767 24 6 0.000030669 0.000014637 -0.000150149 25 6 0.000030231 -0.000038569 0.000012433 26 6 -0.000001466 0.000025392 0.000008422 27 6 0.000006238 0.000006141 0.000006729 28 6 0.000007590 0.000008147 0.000003534 29 6 -0.000011083 -0.000016212 -0.000008107 30 6 0.000006459 0.000010708 0.000002550 31 6 0.000001930 0.000007465 0.000001096 32 1 0.000000610 -0.000004238 -0.000001464 33 1 -0.000007810 0.000013145 0.000010826 34 1 -0.000005935 -0.000007074 -0.000011090 35 1 -0.000019408 -0.000031318 -0.000011378 36 1 -0.000001699 0.000001706 0.000000567 37 1 0.000003392 -0.000002192 0.000003810 38 1 -0.000001004 -0.000007024 -0.000005615 39 1 -0.000000570 0.000008481 0.000004447 40 1 0.000010729 0.000009135 0.000003140 41 1 -0.000003721 -0.000008198 -0.000003395 42 1 0.000001003 0.000001160 0.000000503 43 1 -0.000000573 -0.000001497 -0.000000393 44 1 -0.000008505 -0.000008646 0.000005787 45 1 0.000001449 0.000001301 0.000001110 46 1 0.000002740 0.000002065 -0.000004312 47 1 -0.000007177 0.000008185 -0.000011878 48 1 -0.000010076 -0.000000020 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848795 RMS 0.001679597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439435 RMS 0.000895945 Search for a local minimum. Step number 47 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 ITU= 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315952 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 0.00000 0.00000 0.00001 0.00001 3.28634 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56615 0.00000 0.00000 0.00001 0.00001 2.56615 R4 2.53478 -0.00000 0.00000 -0.00000 -0.00000 2.53478 R5 2.64692 0.00000 0.00000 0.00000 0.00000 2.64692 R6 1.84225 -0.00001 0.00000 -0.00002 -0.00002 1.84223 R7 2.54864 0.00000 0.00000 0.00002 0.00002 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49636 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 0.00001 0.00000 0.00002 0.00002 2.49025 R13 2.46130 -0.00002 0.00000 -0.00005 -0.00005 2.46124 R14 2.59954 -0.00000 0.00000 -0.00001 -0.00001 2.59953 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93829 0.00000 0.00000 0.00001 0.00001 2.93830 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95508 -0.00001 0.00000 -0.00002 -0.00002 2.95506 R22 2.87261 -0.00000 0.00000 -0.00000 -0.00000 2.87261 R23 2.89651 0.00000 0.00000 0.00001 0.00001 2.89652 R24 2.83730 -0.00000 0.00000 -0.00000 -0.00000 2.83730 R25 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R26 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R29 2.59148 0.00000 0.00000 0.00001 0.00001 2.59149 R30 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00134 -0.00134 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61858 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00038 0.00038 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64788 0.00011 0.00000 0.00038 0.00038 2.64826 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04997 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R44 2.63867 0.00000 0.00000 0.00001 0.00001 2.63868 R45 2.62288 0.00000 0.00000 0.00001 0.00001 2.62289 R46 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62371 0.00000 0.00000 0.00001 0.00001 2.62373 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56262 0.00000 0.00000 0.00000 0.00000 1.56262 A2 1.86100 -0.00000 0.00000 -0.00001 -0.00001 1.86099 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10056 0.00000 0.00000 0.00000 0.00000 2.10057 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26127 A6 1.78254 0.00000 0.00000 0.00001 0.00001 1.78255 A7 1.78328 0.00000 0.00000 0.00001 0.00001 1.78329 A8 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00001 -0.00001 2.01514 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14819 0.00000 0.00000 0.00001 0.00001 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00001 0.00001 2.21139 A15 1.94122 -0.00000 0.00000 -0.00001 -0.00001 1.94121 A16 1.91277 0.00001 0.00000 0.00002 0.00002 1.91280 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93044 0.00000 0.00000 0.00002 0.00002 1.93046 A19 1.91941 -0.00001 0.00000 -0.00002 -0.00002 1.91939 A20 1.89996 -0.00000 0.00000 -0.00001 -0.00001 1.89996 A21 1.92160 -0.00000 0.00000 -0.00002 -0.00002 1.92159 A22 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A23 1.86849 0.00000 0.00000 0.00001 0.00001 1.86850 A24 1.91466 0.00000 0.00000 0.00001 0.00001 1.91467 A25 1.89876 0.00001 0.00000 0.00002 0.00002 1.89877 A26 1.93077 -0.00001 0.00000 -0.00003 -0.00003 1.93074 A27 1.93600 0.00001 0.00000 0.00002 0.00002 1.93602 A28 1.91453 0.00001 0.00000 0.00003 0.00003 1.91456 A29 1.88996 0.00002 0.00000 0.00007 0.00007 1.89003 A30 1.91599 -0.00001 0.00000 -0.00004 -0.00004 1.91595 A31 1.91204 -0.00001 0.00000 -0.00005 -0.00005 1.91199 A32 1.89467 -0.00001 0.00000 -0.00003 -0.00003 1.89464 A33 1.91629 0.00001 0.00000 0.00002 0.00002 1.91631 A34 1.93369 -0.00000 0.00000 -0.00001 -0.00001 1.93369 A35 1.92709 -0.00000 0.00000 -0.00001 -0.00001 1.92708 A36 1.89984 0.00001 0.00000 0.00002 0.00002 1.89986 A37 1.89178 0.00000 0.00000 0.00001 0.00001 1.89178 A38 1.89434 -0.00001 0.00000 -0.00002 -0.00002 1.89432 A39 1.98112 0.00000 0.00000 0.00001 0.00001 1.98113 A40 2.14716 0.00000 0.00000 0.00000 0.00000 2.14717 A41 2.15490 -0.00000 0.00000 -0.00001 -0.00001 2.15489 A42 1.92685 -0.00001 0.00000 -0.00002 -0.00002 1.92683 A43 2.11223 0.00000 0.00000 0.00001 0.00001 2.11224 A44 2.24366 0.00000 0.00000 0.00002 0.00002 2.24367 A45 1.99061 0.00001 0.00000 0.00002 0.00002 1.99063 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20929 -0.00000 0.00000 -0.00001 -0.00001 2.20928 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08909 -0.00001 0.00000 -0.00004 -0.00004 2.08905 A50 2.07670 0.00002 0.00000 0.00008 0.00008 2.07678 A51 2.10775 0.00001 0.00000 0.00003 0.00003 2.10778 A52 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A53 2.08030 -0.00001 0.00000 -0.00003 -0.00003 2.08027 A54 2.09099 -0.00003 0.00000 -0.00009 -0.00009 2.09090 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09370 -0.00001 0.00000 -0.00003 -0.00003 2.09367 A58 2.09715 -0.00000 0.00000 -0.00001 -0.00001 2.09714 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09238 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10346 0.00001 0.00000 0.00005 0.00005 2.10351 A63 2.10639 0.00001 0.00000 0.00003 0.00003 2.10642 A64 2.07886 0.00000 0.00000 0.00001 0.00001 2.07887 A65 2.09791 -0.00001 0.00000 -0.00003 -0.00003 2.09788 A66 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04736 0.00000 0.00000 0.00000 0.00000 2.04737 A69 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08448 A71 2.10389 0.00000 0.00000 0.00000 0.00000 2.10389 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06617 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A80 2.07940 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13990 -0.00001 0.00000 -0.00004 -0.00004 3.13986 A85 3.14478 0.00000 0.00000 0.00001 0.00001 3.14479 D1 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D2 -3.13945 0.00000 0.00000 0.00000 0.00000 -3.13945 D3 0.00840 0.00001 0.00000 0.00002 0.00002 0.00842 D4 -3.10381 -0.00001 0.00000 -0.00003 -0.00003 -3.10384 D5 1.19142 0.00001 0.00000 0.00002 0.00002 1.19144 D6 -0.92654 0.00000 0.00000 0.00002 0.00002 -0.92652 D7 -3.03048 0.00001 0.00000 0.00004 0.00004 -3.03044 D8 0.01262 -0.00002 0.00000 -0.00009 -0.00009 0.01253 D9 3.04920 -0.00002 0.00000 -0.00008 -0.00008 3.04912 D10 -0.01549 0.00003 0.00000 0.00010 0.00010 -0.01539 D11 3.12888 0.00001 0.00000 0.00005 0.00005 3.12893 D12 -3.03949 0.00003 0.00000 0.00010 0.00010 -3.03939 D13 0.10488 0.00001 0.00000 0.00005 0.00005 0.10492 D14 -1.58920 0.00001 0.00000 0.00004 0.00004 -1.58916 D15 2.55395 0.00000 0.00000 0.00001 0.00001 2.55396 D16 0.50170 0.00000 0.00000 0.00001 0.00001 0.50171 D17 1.42409 0.00001 0.00000 0.00005 0.00005 1.42413 D18 -0.71595 0.00000 0.00000 0.00002 0.00002 -0.71594 D19 -2.76820 0.00000 0.00000 0.00002 0.00002 -2.76819 D20 -0.00622 0.00001 0.00000 0.00005 0.00005 -0.00617 D21 3.12764 0.00001 0.00000 0.00005 0.00005 3.12768 D22 -0.00262 0.00000 0.00000 0.00001 0.00001 -0.00261 D23 -3.13634 0.00000 0.00000 0.00001 0.00001 -3.13633 D24 0.01067 -0.00002 0.00000 -0.00006 -0.00006 0.01061 D25 -3.13383 -0.00000 0.00000 -0.00001 -0.00001 -3.13384 D26 -0.00685 -0.00001 0.00000 -0.00002 -0.00002 -0.00687 D27 3.13163 -0.00001 0.00000 -0.00002 -0.00002 3.13161 D28 0.01371 0.00001 0.00000 0.00004 0.00004 0.01375 D29 3.14135 0.00002 0.00000 0.00008 0.00008 3.14143 D30 0.88107 -0.00000 0.00000 -0.00001 -0.00001 0.88106 D31 3.00752 -0.00000 0.00000 -0.00001 -0.00001 3.00751 D32 -1.16147 -0.00001 0.00000 -0.00002 -0.00002 -1.16149 D33 3.01089 0.00001 0.00000 0.00003 0.00003 3.01092 D34 -1.14585 0.00001 0.00000 0.00003 0.00003 -1.14582 D35 0.96836 0.00000 0.00000 0.00002 0.00002 0.96837 D36 -1.17314 0.00001 0.00000 0.00002 0.00002 -1.17313 D37 0.95330 0.00000 0.00000 0.00001 0.00001 0.95332 D38 3.06751 0.00000 0.00000 0.00000 0.00000 3.06751 D39 -1.02125 0.00002 0.00000 0.00006 0.00006 -1.02119 D40 1.09833 0.00001 0.00000 0.00004 0.00004 1.09837 D41 -3.11991 0.00002 0.00000 0.00006 0.00006 -3.11985 D42 3.13987 0.00002 0.00000 0.00007 0.00007 3.13994 D43 -1.02374 0.00002 0.00000 0.00005 0.00005 -1.02368 D44 1.04121 0.00002 0.00000 0.00007 0.00007 1.04128 D45 1.04508 0.00002 0.00000 0.00006 0.00006 1.04513 D46 -3.11853 0.00001 0.00000 0.00004 0.00004 -3.11849 D47 -1.05359 0.00002 0.00000 0.00006 0.00006 -1.05353 D48 -0.05135 0.00002 0.00000 0.00009 0.00009 -0.05127 D49 3.13831 0.00002 0.00000 0.00005 0.00005 3.13837 D50 2.02477 0.00002 0.00000 0.00008 0.00008 2.02486 D51 -1.06875 0.00001 0.00000 0.00005 0.00005 -1.06870 D52 -2.15411 0.00003 0.00000 0.00010 0.00010 -2.15402 D53 1.03555 0.00002 0.00000 0.00006 0.00006 1.03561 D54 0.99795 -0.00001 0.00000 -0.00002 -0.00002 0.99793 D55 3.09701 0.00000 0.00000 0.00001 0.00001 3.09702 D56 -1.08694 -0.00001 0.00000 -0.00003 -0.00003 -1.08697 D57 -1.12077 -0.00001 0.00000 -0.00004 -0.00004 -1.12081 D58 0.97829 -0.00000 0.00000 -0.00001 -0.00001 0.97828 D59 3.07753 -0.00002 0.00000 -0.00005 -0.00005 3.07747 D60 3.08344 0.00001 0.00000 0.00005 0.00005 3.08349 D61 -1.10069 0.00002 0.00000 0.00008 0.00008 -1.10061 D62 0.99855 0.00001 0.00000 0.00003 0.00003 0.99859 D63 2.33261 0.00003 0.00000 0.00009 0.00009 2.33270 D64 -0.80558 0.00003 0.00000 0.00009 0.00009 -0.80549 D65 -1.81902 0.00003 0.00000 0.00011 0.00011 -1.81892 D66 1.32598 0.00003 0.00000 0.00011 0.00011 1.32608 D67 0.27059 0.00000 0.00000 0.00001 0.00001 0.27059 D68 -2.86760 0.00000 0.00000 0.00001 0.00001 -2.86759 D69 -0.01413 -0.00001 0.00000 -0.00004 -0.00004 -0.01416 D70 -3.14058 -0.00002 0.00000 -0.00008 -0.00008 -3.14066 D71 3.09526 0.00001 0.00000 0.00002 0.00002 3.09528 D72 -0.03119 -0.00001 0.00000 -0.00003 -0.00003 -0.03122 D73 2.84418 0.00000 0.00000 0.00002 0.00002 2.84419 D74 -0.29765 0.00002 0.00000 0.00007 0.00007 -0.29758 D75 -0.31328 0.00002 0.00000 0.00007 0.00007 -0.31322 D76 2.82808 0.00003 0.00000 0.00012 0.00012 2.82820 D77 3.12771 0.00001 0.00000 0.00004 0.00004 3.12775 D78 -0.03801 0.00001 0.00000 0.00004 0.00004 -0.03796 D79 -0.01365 -0.00000 0.00000 -0.00001 -0.00001 -0.01366 D80 3.10382 -0.00000 0.00000 -0.00001 -0.00001 3.10381 D81 -3.13068 -0.00002 0.00000 -0.00008 -0.00008 -3.13076 D82 0.00384 -0.00000 0.00000 -0.00001 -0.00001 0.00383 D83 0.01068 -0.00001 0.00000 -0.00002 -0.00002 0.01066 D84 -3.13798 0.00001 0.00000 0.00004 0.00004 -3.13794 D85 0.00664 0.00001 0.00000 0.00004 0.00004 0.00668 D86 3.13709 0.00000 0.00000 0.00001 0.00001 3.13711 D87 -3.11103 0.00001 0.00000 0.00003 0.00003 -3.11099 D88 0.01943 0.00000 0.00000 0.00001 0.00001 0.01943 D89 -3.14139 -0.00001 0.00000 -0.00005 -0.00005 -3.14143 D90 0.00348 -0.00001 0.00000 -0.00003 -0.00003 0.00345 D91 0.01123 -0.00001 0.00000 -0.00002 -0.00002 0.01121 D92 -3.12709 0.00000 0.00000 0.00000 0.00000 -3.12709 D93 3.13847 0.00000 0.00000 0.00001 0.00001 3.13848 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00640 -0.00000 0.00000 -0.00001 -0.00001 -0.00641 D96 3.13744 -0.00001 0.00000 -0.00002 -0.00002 3.13742 D97 -0.00076 0.00001 0.00000 0.00004 0.00004 -0.00073 D98 -3.13521 -0.00001 0.00000 -0.00003 -0.00003 -3.13524 D99 3.13856 0.00001 0.00000 0.00004 0.00004 3.13861 D100 0.00412 -0.00001 0.00000 -0.00002 -0.00002 0.00409 D101 -3.09654 -0.00002 0.00000 -0.00007 -0.00007 -3.09660 D102 0.02970 -0.00000 0.00000 -0.00001 -0.00001 0.02970 D103 -0.00060 -0.00001 0.00000 -0.00004 -0.00004 -0.00064 D104 3.12564 0.00001 0.00000 0.00002 0.00002 3.12567 D105 -0.03589 0.00001 0.00000 0.00005 0.00005 -0.03584 D106 3.09382 0.00001 0.00000 0.00005 0.00005 3.09386 D107 -3.13072 0.00000 0.00000 0.00002 0.00002 -3.13071 D108 -0.00102 0.00000 0.00000 0.00002 0.00002 -0.00100 D109 3.14098 0.00002 0.00000 0.00005 0.00005 3.14103 D110 0.00211 0.00001 0.00000 0.00002 0.00002 0.00213 D111 0.01491 -0.00000 0.00000 -0.00001 -0.00001 0.01490 D112 -3.12396 -0.00001 0.00000 -0.00004 -0.00004 -3.12400 D113 -3.14081 -0.00001 0.00000 -0.00002 -0.00002 -3.14083 D114 -0.00118 -0.00001 0.00000 -0.00003 -0.00003 -0.00121 D115 -0.00195 0.00000 0.00000 0.00001 0.00001 -0.00194 D116 3.13768 0.00000 0.00000 0.00000 0.00000 3.13769 D117 0.00032 -0.00001 0.00000 -0.00003 -0.00003 0.00029 D118 3.14150 -0.00000 0.00000 -0.00001 -0.00001 3.14150 D119 -3.13928 -0.00001 0.00000 -0.00002 -0.00002 -3.13930 D120 0.00190 0.00000 0.00000 0.00000 0.00000 0.00191 D121 3.13108 0.00001 0.00000 0.00002 0.00002 3.13109 D122 0.00117 0.00001 0.00000 0.00002 0.00002 0.00119 D123 -0.01012 -0.00000 0.00000 -0.00001 -0.00001 -0.01013 D124 -3.14003 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032706 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-9.362887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995207 7.967230 6.680079 2 9 0 -2.066240 10.758062 2.808140 3 9 0 2.434205 9.548151 0.023878 4 8 0 1.047762 8.401897 4.458376 5 7 0 1.085454 11.119764 5.115984 6 7 0 2.046953 10.821925 6.013635 7 7 0 2.790995 12.361669 4.528135 8 7 0 -0.521247 7.364672 6.469866 9 7 0 3.796322 4.329926 11.939076 10 6 0 3.043395 11.594658 5.619852 11 6 0 1.550317 12.028063 4.234912 12 6 0 -0.158763 10.398479 5.117451 13 6 0 -0.094018 9.162574 4.176172 14 6 0 -1.385450 8.298353 4.351205 15 6 0 -1.351902 7.071643 3.432806 16 6 0 -1.510264 7.858903 5.781452 17 6 0 -2.199802 7.301038 8.047591 18 6 0 -0.882937 7.049495 7.759112 19 6 0 3.017404 4.790393 11.241850 20 6 0 0.117962 6.480757 8.668183 21 6 0 -0.080672 6.470087 10.056022 22 6 0 0.865093 5.915161 10.903210 23 6 0 2.039504 5.363957 10.370958 24 6 0 2.253308 5.380426 8.986062 25 6 0 1.299116 5.934936 8.146690 26 6 0 0.036027 9.646386 2.740980 27 6 0 1.182901 9.354241 2.003556 28 6 0 1.321104 9.842972 0.711847 29 6 0 0.346911 10.628783 0.110893 30 6 0 -0.802495 10.927688 0.836504 31 6 0 -0.937367 10.435992 2.125540 32 1 0 3.987617 11.609801 6.146203 33 1 0 0.955563 12.407702 3.415996 34 1 0 0.911262 8.010755 5.340840 35 1 0 -2.250557 8.919283 4.101090 36 1 0 -2.737271 7.107422 8.965079 37 1 0 -0.973187 6.919869 10.480725 38 1 0 0.710489 5.912068 11.977436 39 1 0 3.165608 4.956084 8.579162 40 1 0 1.456345 5.945268 7.073401 41 1 0 1.966646 8.756926 2.452807 42 1 0 0.492264 10.995507 -0.899498 43 1 0 -1.596517 11.537175 0.417714 44 1 0 -0.969280 11.066128 4.819660 45 1 0 -0.327911 10.075143 6.146334 46 1 0 -0.457790 6.479573 3.639033 47 1 0 -2.234306 6.445317 3.589405 48 1 0 -1.326702 7.380707 2.384554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862472 0.000000 3 F 8.734005 5.428629 0.000000 4 O 4.633627 4.239316 4.785489 0.000000 5 N 5.388567 3.923028 5.497149 2.796546 0.000000 6 N 5.832392 5.215135 6.135932 3.045283 1.348690 7 N 7.577737 5.396542 5.322736 4.327069 2.190152 8 N 2.554945 5.225929 7.419774 2.753855 4.302929 9 N 9.328017 12.612079 13.078883 8.949659 10.000264 10 C 7.123695 5.891858 5.989510 3.940217 2.076762 11 C 6.567420 4.089996 4.966290 3.667640 1.348108 12 C 4.049469 3.016734 5.778497 2.424133 1.438168 13 C 4.014385 2.882144 4.876693 1.400689 2.470828 14 C 2.850371 2.982397 5.905720 2.437771 3.827611 15 C 3.747974 3.806595 5.664671 2.929122 5.016081 16 C 1.739058 4.189846 7.180672 2.930677 4.220641 17 C 1.716557 6.278590 9.534333 4.963972 5.828369 18 C 2.543272 6.298079 8.779554 4.056038 5.237153 19 C 8.188623 11.514512 12.199151 7.933345 9.017738 20 C 3.981706 7.576687 9.460334 4.719934 5.922376 21 C 4.704566 8.652225 10.790876 6.028174 6.883553 22 C 6.078465 9.878085 11.576727 6.910362 7.786426 23 C 6.763721 10.156264 11.168050 6.720956 7.852023 24 C 6.289358 9.259815 9.885515 5.575174 7.020070 25 C 4.972160 7.942813 8.962356 4.444404 6.009431 26 C 5.246375 2.379046 3.625404 2.349854 2.985429 27 C 6.422636 3.629736 2.349998 2.636544 3.579633 28 C 7.600575 4.087289 1.341348 4.023418 4.591530 29 C 7.836314 3.621484 2.352049 4.934655 5.083055 30 C 6.907942 2.348015 3.611055 4.787592 4.681367 31 C 5.574344 1.357949 4.070964 3.677010 3.674521 32 H 7.893869 6.965436 6.644272 4.667136 3.118339 33 H 6.780901 3.496011 4.676525 4.140234 2.136731 34 H 4.129886 4.777843 5.740473 0.974867 3.121992 35 H 2.848174 2.255394 6.242286 3.357715 4.123238 36 H 2.455000 7.189252 10.613501 6.025986 6.747417 37 H 4.430626 8.648413 11.307690 6.522985 7.117413 38 H 6.783647 10.736380 12.612686 7.927752 8.622077 39 H 7.115417 9.712871 9.737295 5.774060 7.369639 40 H 4.905033 7.332397 7.977015 3.611138 5.544767 41 H 6.566082 4.516080 2.596988 2.234435 3.667698 42 H 8.875973 4.510976 2.592025 5.978478 6.045936 43 H 7.342892 2.557693 4.511989 5.757529 5.425951 44 H 4.143514 2.311804 6.073507 3.361118 2.076684 45 H 3.441315 3.825141 6.737320 2.746166 2.037266 46 H 4.230788 4.645747 5.554202 2.575527 5.108263 47 H 3.528095 4.386159 6.643460 3.918582 5.933102 48 H 4.645369 3.483227 4.941158 3.313857 5.221088 6 7 8 9 10 6 N 0.000000 7 N 2.265198 0.000000 8 N 4.330865 6.301686 0.000000 9 N 8.961985 10.974590 7.600220 0.000000 10 C 1.321015 1.357887 5.596605 9.657940 0.000000 11 C 2.205736 1.317784 5.570783 11.120251 2.082110 12 C 2.418188 3.592002 3.341319 9.950106 3.455006 13 C 3.273144 4.322197 2.945506 9.937399 4.224051 14 C 4.573125 5.829625 2.471301 10.008744 5.664783 15 C 5.681329 6.807916 3.162212 10.313964 6.675288 16 C 4.635428 6.351892 1.302433 8.861708 5.892180 17 C 5.879501 7.931242 2.304519 7.741102 7.198625 18 C 5.085486 7.221924 1.375613 6.838393 6.375816 19 C 8.040857 10.121732 6.474627 1.142307 8.826413 20 C 5.441817 7.672694 2.454077 5.371699 6.633436 21 C 6.309212 8.574073 3.722217 4.812199 7.463284 22 C 7.027166 9.268665 4.865959 3.489712 8.057019 23 C 6.983962 9.147201 5.077285 2.571891 7.899521 24 C 6.203854 8.300601 4.238706 3.493527 7.111419 25 C 5.384407 7.524795 2.858252 4.816045 6.438934 26 C 4.016962 4.261049 4.406968 11.269851 4.596513 27 C 4.356766 4.243122 5.177879 11.436270 4.643114 28 C 5.440051 4.802965 6.533836 12.750335 5.488461 29 C 6.145715 5.337459 7.200323 13.837628 6.209072 30 C 5.910434 5.347674 6.671503 13.709365 6.173828 31 C 4.916543 4.835430 5.336603 12.489889 5.422102 32 H 2.098690 2.148337 6.201269 9.305404 1.081124 33 H 3.233195 2.146575 6.077767 12.081526 3.142780 34 H 3.105659 4.808777 1.934996 8.087570 4.179498 35 H 5.074097 6.119611 3.319402 10.911506 6.122924 36 H 6.737755 8.823565 3.347092 7.697206 8.046237 37 H 6.655988 8.900314 4.060676 5.619858 7.849502 38 H 7.839627 10.070648 5.827569 3.467998 8.840427 39 H 6.499338 8.449487 4.882963 3.475471 7.269327 40 H 5.025306 7.030638 2.507954 5.635567 6.045423 41 H 4.117057 4.240366 4.925926 10.627104 4.386603 42 H 7.087919 6.050600 8.277541 14.838320 7.026320 43 H 6.715712 6.068411 7.429302 14.620839 6.970964 44 H 3.253132 3.987866 4.077339 10.898324 4.125677 45 H 2.493044 4.192177 2.736550 9.141809 3.735213 46 H 5.546935 6.778212 2.966654 9.571267 6.507383 47 H 6.584889 7.819085 3.475174 10.514768 7.648043 48 H 6.032724 6.808844 4.163987 11.262394 6.879120 11 12 13 14 15 11 C 0.000000 12 C 2.520987 0.000000 13 C 3.304288 1.554882 0.000000 14 C 4.747946 2.549985 1.563749 0.000000 15 C 5.799341 3.915283 2.550854 1.532775 0.000000 16 C 5.398225 2.952439 2.506438 1.501433 2.482134 17 C 7.137554 4.727124 4.784090 3.914214 4.697637 18 C 6.567104 4.326488 4.233787 3.664150 4.351705 19 C 10.180049 8.890834 8.872470 8.897859 9.234507 20 C 7.244180 5.294604 5.235956 4.919370 5.469809 21 C 8.211975 6.310930 6.467015 6.131063 6.770885 22 C 9.072117 7.390767 7.531176 7.326207 7.877782 23 C 9.071972 7.601192 7.573425 7.521862 7.909221 24 C 8.201140 6.779756 6.553596 6.575466 6.833477 25 C 7.245088 5.587926 5.303157 5.215203 5.526364 26 C 3.193320 2.500240 1.520120 2.535866 3.005707 27 C 3.501895 3.547793 2.527354 3.636314 3.698410 28 C 4.152006 4.680591 3.803559 4.791264 4.714747 29 C 4.518153 5.037297 4.344040 5.139282 5.155028 30 C 4.277351 4.361303 3.843300 4.427908 4.680995 31 C 3.629424 3.091789 2.556936 3.118311 3.633129 32 H 3.125444 4.440506 5.150697 6.561825 7.514510 33 H 1.080964 2.858959 3.494331 4.820965 5.813622 34 H 4.215475 2.626039 1.921907 2.517335 3.105549 35 H 4.912135 2.756195 2.171517 1.093856 2.160545 36 H 8.060434 5.681901 5.843291 4.953137 5.703206 37 H 8.454106 6.444279 6.749078 6.296125 7.059718 38 H 9.902393 8.242747 8.489566 8.261157 8.866159 39 H 8.455445 7.256345 6.906955 7.053971 7.167180 40 H 6.713140 5.124978 4.598762 4.585102 4.733805 41 H 3.748275 3.783171 2.716777 3.879530 3.848810 42 H 5.343015 6.081443 5.428241 6.194379 6.129153 43 H 4.971372 5.044927 4.692787 5.099693 5.393662 44 H 2.759641 1.091500 2.191729 2.837820 4.245665 45 H 3.315897 1.091677 2.183809 2.738221 4.175260 46 H 5.930709 4.199162 2.760316 2.162338 1.092023 47 H 6.775479 4.719141 3.508363 2.175923 1.093364 48 H 5.770528 4.235535 2.811487 2.171000 1.093155 16 17 18 19 20 16 C 0.000000 17 C 2.433529 0.000000 18 C 2.227065 1.371359 0.000000 19 C 7.728615 6.612554 5.696110 0.000000 20 C 3.589376 2.535749 1.466858 4.229404 0.000000 21 C 4.716407 3.035620 2.501027 3.718284 1.402022 22 C 5.971001 4.412346 3.771959 2.451984 2.423520 23 C 6.315787 5.207881 4.266549 1.429587 2.799823 24 C 5.529634 4.939602 3.758621 2.453684 2.423114 25 C 4.145916 3.757457 2.480689 3.720553 1.401785 26 C 3.851049 6.217693 5.724508 10.233967 6.720094 27 C 4.874594 7.224173 6.534980 10.466145 7.335411 28 C 6.136290 8.524748 7.894634 11.801989 8.720970 29 C 6.578493 8.975009 8.533410 12.849768 9.512400 30 C 5.862669 8.191754 7.935323 12.670014 9.053046 31 C 4.509466 6.818530 6.573314 11.428916 7.717757 32 H 6.665506 7.775915 6.864413 8.568037 6.902297 33 H 5.689223 7.581953 7.138146 11.113892 7.963399 34 H 2.465966 4.184366 3.160888 7.044749 3.747190 35 H 2.120390 4.265696 4.329852 9.787216 5.693385 36 H 3.493673 1.080807 2.212750 6.608222 2.938233 37 H 4.822179 2.751367 2.726193 4.586806 2.160725 38 H 6.863828 5.083573 4.650484 2.668539 3.409641 39 H 6.173922 5.879541 4.630936 2.671952 3.408915 40 H 3.759242 4.019274 2.676146 4.598544 2.149732 41 H 4.896450 7.126044 6.260377 9.699730 6.872371 42 H 7.647450 10.047224 9.614245 13.866943 10.586009 43 H 6.504368 8.747790 8.633921 13.563527 9.827362 44 H 3.391755 5.109758 4.978070 9.824614 6.084313 45 H 2.538270 3.848949 3.473277 8.067466 4.413404 46 H 2.756848 4.810903 4.180982 8.528372 5.061999 47 H 2.706941 4.539699 4.424667 9.427574 5.597178 48 H 3.435299 5.730500 5.403008 10.199641 6.510066 21 22 23 24 25 21 C 0.000000 22 C 1.385692 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789200 2.426631 1.401400 0.000000 25 C 2.415730 2.790550 2.412791 1.386546 0.000000 26 C 7.975734 9.012846 8.976062 7.881358 6.677721 27 C 8.646222 9.546314 9.309648 8.105082 7.031589 28 C 10.032692 10.931583 10.671274 9.447007 8.399411 29 C 10.788103 11.788165 11.655565 10.485620 9.354834 30 C 10.265999 11.368590 11.399030 10.321112 9.098525 31 C 8.908135 10.036646 10.127893 9.099775 7.843188 32 H 7.632451 8.050353 7.788085 7.062417 6.590453 33 H 8.967664 9.910583 9.957950 9.060485 8.024599 34 H 5.058708 5.944208 5.794873 4.691200 3.511730 35 H 6.794717 8.062311 8.387861 7.528032 6.154135 36 H 2.941746 4.260853 5.275769 5.280988 4.282162 37 H 1.085937 2.137102 3.392523 3.874813 3.403113 38 H 2.151547 1.085299 2.155801 3.407529 3.875774 39 H 3.874487 3.407843 2.155227 1.085322 2.151505 40 H 3.396157 3.875296 3.398805 2.147666 1.084793 41 H 8.199391 8.983226 8.614793 7.359779 6.389798 42 H 11.867227 12.855070 12.693757 11.504551 10.396821 43 H 10.994096 12.149576 12.263618 11.231353 9.975312 44 H 7.023724 8.179668 8.507905 7.750560 6.522567 45 H 5.323834 6.430908 6.756284 6.063589 4.877495 46 H 6.428067 7.405190 7.266352 6.094989 4.868502 47 H 6.815855 7.961098 8.088526 7.099055 5.789163 48 H 7.825167 8.917358 8.898385 7.771583 6.495181 26 27 28 29 30 26 C 0.000000 27 C 1.394440 0.000000 28 C 2.409865 1.387973 0.000000 29 C 2.824731 2.430126 1.388416 0.000000 30 C 2.443744 2.789184 2.387849 1.391758 0.000000 31 C 1.396330 2.383401 2.729632 2.396944 1.386207 32 H 5.573653 5.487759 6.305886 7.116326 7.183548 33 H 2.987651 3.371987 3.744848 3.802462 3.454705 34 H 3.193838 3.607797 4.995254 5.875790 5.633339 35 H 2.758087 4.046908 5.009683 5.058745 4.097328 36 H 7.271652 8.299321 9.595284 10.015426 9.187574 37 H 8.267773 9.079498 10.451760 11.091985 10.445227 38 H 9.985597 10.561724 11.947315 12.774757 12.311212 39 H 8.116501 8.155581 9.443437 10.575261 10.552471 40 H 5.872432 6.115488 7.461886 8.464200 8.296129 41 H 2.145105 1.082990 2.151083 3.407631 3.872052 42 H 3.909137 3.405650 2.147497 1.084667 2.166726 43 H 3.411429 3.873663 3.386643 2.167078 1.085048 44 H 2.710575 3.936099 4.859639 4.908779 3.989049 45 H 3.451480 4.468205 5.683907 6.098233 5.398737 46 H 3.328523 3.691933 4.800556 5.505567 5.268655 47 H 4.015107 4.759628 5.697836 6.021969 5.451624 48 H 2.667841 3.215293 3.983915 4.303547 3.905423 31 32 33 34 35 31 C 0.000000 32 H 6.465216 0.000000 33 H 3.022598 4.157406 0.000000 34 H 4.431405 4.802676 4.800014 0.000000 35 H 2.815612 7.094800 4.787236 3.515608 0.000000 36 H 7.816541 8.569807 8.516003 5.221390 5.213264 37 H 9.064961 8.086601 9.151327 5.582079 6.806547 38 H 10.965453 8.786751 10.749492 6.963419 8.935769 39 H 9.408136 7.132106 9.331088 4.989972 8.068142 40 H 7.097731 6.273274 7.442476 2.750476 5.605401 41 H 3.370409 5.085704 3.908732 3.164070 4.530783 42 H 3.392308 7.889027 4.564255 6.930087 6.069567 43 H 2.136295 8.000213 4.032446 6.554522 4.566003 44 H 2.767015 5.160050 2.734065 3.625379 2.601338 45 H 4.082699 4.580279 3.813513 2.538911 3.035721 46 H 4.263087 7.236489 6.098363 2.667390 3.062629 47 H 4.444146 8.480650 6.764272 3.925904 2.526379 48 H 3.090864 7.763841 5.616342 3.760993 2.483388 36 37 38 39 40 36 H 0.000000 37 H 2.333314 0.000000 38 H 4.731830 2.467908 0.000000 39 H 6.294535 4.960042 4.299975 0.000000 40 H 4.745046 4.296781 4.960540 2.483421 0.000000 41 H 8.201060 8.744419 10.019466 7.308634 5.432837 42 H 11.084086 12.176528 13.845735 11.552765 9.486911 43 H 9.694404 11.089286 13.061060 11.515113 9.213445 44 H 5.998470 7.017061 8.978848 8.280325 6.098050 45 H 4.749495 5.399915 7.239559 6.657934 4.593353 46 H 5.827262 6.875190 8.438951 6.313074 3.967906 47 H 5.439598 7.021817 8.905910 7.501637 5.099920 48 H 6.735554 8.116978 9.916170 8.027005 5.638362 41 42 43 44 45 41 H 0.000000 42 H 4.292201 0.000000 43 H 4.956563 2.528133 0.000000 44 H 4.421998 5.903377 4.471290 0.000000 45 H 4.543658 7.152866 6.046816 1.775801 0.000000 46 H 3.531482 6.472598 6.103519 4.763611 4.385379 47 H 4.927818 6.949004 6.032696 4.946283 4.831962 48 H 3.569984 5.211566 4.606245 4.431684 4.733767 46 47 48 46 H 0.000000 47 H 1.777539 0.000000 48 H 1.772221 1.774926 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344725 0.0740219 0.0661363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8226528186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7683043697 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000447 0.000151 -0.000233 Rot= 1.000000 0.000003 0.000016 0.000013 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156560 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006055 0.000000992 -0.000030990 2 9 0.000005672 0.000005014 -0.000002083 3 9 0.000001486 -0.000008490 -0.000007042 4 8 0.000019113 0.000025288 -0.000014808 5 7 0.000010864 -0.000009315 0.000002448 6 7 -0.000012451 0.000028462 0.000015504 7 7 0.000007812 -0.000016423 -0.000015395 8 7 0.000001163 0.000000649 0.000006895 9 7 0.035438451 -0.020944772 0.031722281 10 6 -0.000005115 -0.000005376 -0.000010260 11 6 -0.000004211 0.000014668 0.000020634 12 6 0.000000472 -0.000011189 -0.000018625 13 6 -0.000000310 -0.000051539 0.000002300 14 6 0.000056080 0.000048103 -0.000012263 15 6 -0.000000073 -0.000022439 0.000026935 16 6 -0.000055851 0.000024917 -0.000003639 17 6 0.000029547 -0.000003855 -0.000003194 18 6 -0.000037151 -0.000003985 -0.000012436 19 6 -0.034478736 0.020391571 -0.030869958 20 6 0.000081583 -0.000059971 0.000089927 21 6 -0.000070453 0.000067647 -0.000151226 22 6 0.000454567 -0.000225263 -0.000208189 23 6 -0.001133018 0.000666289 -0.001016113 24 6 -0.000080958 0.000005649 0.000548151 25 6 -0.000154409 0.000058494 -0.000052757 26 6 0.000001197 0.000029973 0.000009756 27 6 0.000002576 0.000006714 0.000001277 28 6 -0.000003224 0.000009688 0.000006829 29 6 -0.000004996 -0.000017783 -0.000006275 30 6 0.000005116 0.000008580 0.000004283 31 6 0.000002524 0.000006563 0.000004777 32 1 0.000000126 -0.000003119 -0.000001407 33 1 -0.000006395 0.000012006 0.000010785 34 1 -0.000014581 -0.000017780 0.000009680 35 1 -0.000014085 -0.000025572 -0.000013018 36 1 0.000003288 0.000000017 -0.000003834 37 1 -0.000012765 0.000007940 -0.000014067 38 1 -0.000013937 -0.000003088 0.000017740 39 1 0.000017363 0.000001589 -0.000013503 40 1 -0.000008952 0.000016695 -0.000005387 41 1 -0.000004374 -0.000007515 -0.000001431 42 1 0.000001200 0.000001104 0.000000245 43 1 -0.000000496 -0.000001307 -0.000000581 44 1 -0.000006500 -0.000006898 0.000004546 45 1 0.000000485 -0.000000900 -0.000000987 46 1 0.000002251 0.000001434 -0.000002404 47 1 -0.000005822 0.000008337 -0.000008464 48 1 -0.000008018 -0.000001806 -0.000004660 ------------------------------------------------------------------- Cartesian Forces: Max 0.035438451 RMS 0.006044913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970023 RMS 0.003224488 Search for a local minimum. Step number 48 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313705 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64692 -0.00000 0.00000 -0.00000 -0.00000 2.64692 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00001 0.00000 -0.00001 -0.00001 2.54865 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49636 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49025 -0.00000 0.00000 -0.00000 -0.00000 2.49025 R13 2.46124 0.00003 0.00000 0.00002 0.00002 2.46127 R14 2.59953 0.00001 0.00000 0.00001 0.00001 2.59954 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93830 -0.00000 0.00000 -0.00000 -0.00000 2.93830 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95506 -0.00001 0.00000 -0.00001 -0.00001 2.95504 R22 2.87261 0.00000 0.00000 0.00000 0.00000 2.87261 R23 2.89652 0.00000 0.00000 0.00000 0.00000 2.89653 R24 2.83730 0.00000 0.00000 0.00000 0.00000 2.83730 R25 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06576 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.59149 -0.00001 0.00000 -0.00001 -0.00001 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00134 0.00134 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61858 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00040 0.00000 -0.00038 -0.00038 2.64788 R40 2.62019 0.00014 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04997 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62373 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56262 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86099 -0.00001 0.00000 -0.00001 -0.00001 1.86098 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10057 A5 2.26127 -0.00000 0.00000 -0.00000 -0.00000 2.26126 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78329 -0.00001 0.00000 -0.00001 -0.00001 1.78329 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96348 A9 2.01514 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92814 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14364 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94121 -0.00000 0.00000 -0.00000 -0.00000 1.94121 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93046 0.00000 0.00000 0.00000 0.00000 1.93046 A19 1.91939 -0.00001 0.00000 -0.00001 -0.00001 1.91938 A20 1.89996 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92159 -0.00000 0.00000 -0.00000 -0.00000 1.92158 A22 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86850 0.00000 0.00000 0.00000 0.00000 1.86851 A24 1.91467 0.00000 0.00000 0.00000 0.00000 1.91467 A25 1.89877 0.00000 0.00000 0.00000 0.00000 1.89878 A26 1.93074 -0.00000 0.00000 -0.00000 -0.00000 1.93074 A27 1.93602 0.00000 0.00000 0.00000 0.00000 1.93603 A28 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A29 1.89003 0.00002 0.00000 0.00002 0.00002 1.89005 A30 1.91595 -0.00000 0.00000 -0.00000 -0.00000 1.91595 A31 1.91199 -0.00001 0.00000 -0.00001 -0.00001 1.91197 A32 1.89464 -0.00000 0.00000 -0.00000 -0.00000 1.89464 A33 1.91631 0.00000 0.00000 0.00000 0.00000 1.91632 A34 1.93369 -0.00001 0.00000 -0.00001 -0.00001 1.93368 A35 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89986 0.00001 0.00000 0.00001 0.00001 1.89987 A37 1.89178 0.00000 0.00000 0.00000 0.00000 1.89178 A38 1.89432 -0.00001 0.00000 -0.00001 -0.00001 1.89431 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92683 0.00002 0.00000 0.00002 0.00002 1.92685 A43 2.11224 -0.00001 0.00000 -0.00001 -0.00001 2.11223 A44 2.24367 -0.00001 0.00000 -0.00001 -0.00001 2.24366 A45 1.99063 -0.00002 0.00000 -0.00002 -0.00002 1.99061 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20928 0.00001 0.00000 0.00001 0.00001 2.20929 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08905 0.00005 0.00000 0.00005 0.00005 2.08909 A50 2.07678 -0.00009 0.00000 -0.00009 -0.00009 2.07670 A51 2.10778 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09488 A53 2.08027 0.00003 0.00000 0.00003 0.00003 2.08030 A54 2.09090 0.00009 0.00000 0.00009 0.00009 2.09099 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09367 0.00002 0.00000 0.00002 0.00002 2.09369 A58 2.09714 0.00002 0.00000 0.00002 0.00002 2.09716 A59 2.09238 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10351 -0.00006 0.00000 -0.00005 -0.00005 2.10346 A63 2.10642 -0.00003 0.00000 -0.00003 -0.00003 2.10639 A64 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A65 2.09788 0.00003 0.00000 0.00003 0.00003 2.09791 A66 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09472 A70 2.08448 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10389 0.00000 0.00000 0.00000 0.00000 2.10389 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13986 -0.00000 0.00000 -0.00000 -0.00000 3.13986 A85 3.14479 -0.00001 0.00000 -0.00001 -0.00001 3.14478 D1 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D2 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D3 0.00842 0.00001 0.00000 0.00001 0.00001 0.00843 D4 -3.10384 -0.00001 0.00000 -0.00001 -0.00001 -3.10384 D5 1.19144 0.00001 0.00000 0.00001 0.00001 1.19145 D6 -0.92652 0.00001 0.00000 0.00001 0.00001 -0.92651 D7 -3.03044 0.00001 0.00000 0.00001 0.00001 -3.03043 D8 0.01253 -0.00002 0.00000 -0.00002 -0.00002 0.01251 D9 3.04912 -0.00002 0.00000 -0.00002 -0.00002 3.04910 D10 -0.01539 0.00002 0.00000 0.00002 0.00002 -0.01537 D11 3.12893 0.00001 0.00000 0.00001 0.00001 3.12894 D12 -3.03939 0.00002 0.00000 0.00002 0.00002 -3.03937 D13 0.10492 0.00001 0.00000 0.00001 0.00001 0.10493 D14 -1.58916 0.00001 0.00000 0.00001 0.00001 -1.58914 D15 2.55396 0.00000 0.00000 0.00000 0.00000 2.55397 D16 0.50171 0.00000 0.00000 0.00000 0.00000 0.50172 D17 1.42413 0.00001 0.00000 0.00001 0.00001 1.42414 D18 -0.71594 0.00000 0.00000 0.00000 0.00000 -0.71593 D19 -2.76819 0.00000 0.00000 0.00000 0.00000 -2.76818 D20 -0.00617 0.00001 0.00000 0.00001 0.00001 -0.00616 D21 3.12768 0.00001 0.00000 0.00001 0.00001 3.12769 D22 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D23 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D24 0.01061 -0.00001 0.00000 -0.00001 -0.00001 0.01060 D25 -3.13384 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D26 -0.00687 -0.00000 0.00000 -0.00000 -0.00000 -0.00688 D27 3.13161 -0.00000 0.00000 -0.00000 -0.00000 3.13160 D28 0.01375 0.00001 0.00000 0.00001 0.00001 0.01376 D29 3.14143 0.00002 0.00000 0.00002 0.00002 3.14146 D30 0.88106 0.00000 0.00000 0.00000 0.00000 0.88107 D31 3.00751 -0.00000 0.00000 -0.00000 -0.00000 3.00751 D32 -1.16149 0.00000 0.00000 0.00000 0.00000 -1.16149 D33 3.01092 0.00001 0.00000 0.00001 0.00001 3.01093 D34 -1.14582 0.00000 0.00000 0.00000 0.00000 -1.14582 D35 0.96837 0.00001 0.00000 0.00001 0.00001 0.96838 D36 -1.17313 0.00001 0.00000 0.00001 0.00001 -1.17312 D37 0.95332 0.00000 0.00000 0.00000 0.00000 0.95332 D38 3.06751 0.00000 0.00000 0.00000 0.00000 3.06751 D39 -1.02119 0.00001 0.00000 0.00001 0.00001 -1.02118 D40 1.09837 0.00001 0.00000 0.00001 0.00001 1.09838 D41 -3.11985 0.00002 0.00000 0.00002 0.00002 -3.11984 D42 3.13994 0.00002 0.00000 0.00002 0.00002 3.13996 D43 -1.02368 0.00001 0.00000 0.00001 0.00001 -1.02367 D44 1.04128 0.00002 0.00000 0.00002 0.00002 1.04130 D45 1.04513 0.00001 0.00000 0.00001 0.00001 1.04515 D46 -3.11849 0.00001 0.00000 0.00001 0.00001 -3.11848 D47 -1.05353 0.00002 0.00000 0.00002 0.00002 -1.05352 D48 -0.05127 0.00002 0.00000 0.00002 0.00002 -0.05124 D49 3.13837 0.00001 0.00000 0.00001 0.00001 3.13838 D50 2.02486 0.00002 0.00000 0.00002 0.00002 2.02488 D51 -1.06870 0.00001 0.00000 0.00001 0.00001 -1.06868 D52 -2.15402 0.00003 0.00000 0.00003 0.00003 -2.15399 D53 1.03561 0.00002 0.00000 0.00002 0.00002 1.03563 D54 0.99793 -0.00001 0.00000 -0.00001 -0.00001 0.99792 D55 3.09702 -0.00000 0.00000 -0.00000 -0.00000 3.09701 D56 -1.08697 -0.00001 0.00000 -0.00001 -0.00001 -1.08698 D57 -1.12081 -0.00000 0.00000 -0.00000 -0.00000 -1.12082 D58 0.97828 0.00000 0.00000 0.00000 0.00000 0.97828 D59 3.07747 -0.00001 0.00000 -0.00001 -0.00001 3.07746 D60 3.08349 0.00001 0.00000 0.00001 0.00001 3.08350 D61 -1.10061 0.00002 0.00000 0.00002 0.00002 -1.10059 D62 0.99859 0.00001 0.00000 0.00001 0.00001 0.99860 D63 2.33270 0.00003 0.00000 0.00003 0.00003 2.33272 D64 -0.80549 0.00003 0.00000 0.00003 0.00003 -0.80546 D65 -1.81892 0.00003 0.00000 0.00003 0.00003 -1.81889 D66 1.32608 0.00003 0.00000 0.00003 0.00003 1.32611 D67 0.27059 0.00001 0.00000 0.00001 0.00001 0.27060 D68 -2.86759 0.00001 0.00000 0.00001 0.00001 -2.86759 D69 -0.01416 -0.00001 0.00000 -0.00001 -0.00001 -0.01417 D70 -3.14066 -0.00003 0.00000 -0.00002 -0.00002 -3.14069 D71 3.09528 0.00001 0.00000 0.00001 0.00001 3.09528 D72 -0.03122 -0.00001 0.00000 -0.00001 -0.00001 -0.03123 D73 2.84419 -0.00000 0.00000 -0.00000 -0.00000 2.84419 D74 -0.29758 0.00001 0.00000 0.00001 0.00001 -0.29757 D75 -0.31322 0.00001 0.00000 0.00001 0.00001 -0.31320 D76 2.82820 0.00003 0.00000 0.00003 0.00003 2.82822 D77 3.12775 0.00001 0.00000 0.00001 0.00001 3.12776 D78 -0.03796 0.00001 0.00000 0.00001 0.00001 -0.03795 D79 -0.01366 -0.00000 0.00000 -0.00000 -0.00000 -0.01367 D80 3.10381 -0.00000 0.00000 -0.00000 -0.00000 3.10381 D81 -3.13076 -0.00002 0.00000 -0.00002 -0.00002 -3.13078 D82 0.00383 -0.00000 0.00000 -0.00000 -0.00000 0.00383 D83 0.01066 -0.00001 0.00000 -0.00001 -0.00001 0.01065 D84 -3.13794 0.00001 0.00000 0.00001 0.00001 -3.13793 D85 0.00668 0.00001 0.00000 0.00001 0.00001 0.00669 D86 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D87 -3.11099 0.00001 0.00000 0.00001 0.00001 -3.11098 D88 0.01943 0.00000 0.00000 0.00000 0.00000 0.01944 D89 -3.14143 -0.00001 0.00000 -0.00001 -0.00001 -3.14145 D90 0.00345 -0.00001 0.00000 -0.00001 -0.00001 0.00344 D91 0.01121 -0.00001 0.00000 -0.00001 -0.00001 0.01121 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00641 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13742 -0.00001 0.00000 -0.00001 -0.00001 3.13741 D97 -0.00073 0.00001 0.00000 0.00001 0.00001 -0.00072 D98 -3.13524 -0.00001 0.00000 -0.00001 -0.00001 -3.13525 D99 3.13861 0.00001 0.00000 0.00001 0.00001 3.13862 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09660 -0.00002 0.00000 -0.00002 -0.00002 -3.09662 D102 0.02970 -0.00000 0.00000 -0.00000 -0.00000 0.02970 D103 -0.00064 -0.00001 0.00000 -0.00001 -0.00001 -0.00065 D104 3.12567 0.00001 0.00000 0.00001 0.00001 3.12567 D105 -0.03584 0.00001 0.00000 0.00001 0.00001 -0.03583 D106 3.09386 0.00001 0.00000 0.00001 0.00001 3.09388 D107 -3.13071 0.00000 0.00000 0.00000 0.00000 -3.13070 D108 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D109 3.14103 0.00001 0.00000 0.00001 0.00001 3.14104 D110 0.00213 0.00001 0.00000 0.00001 0.00001 0.00214 D111 0.01490 -0.00000 0.00000 -0.00000 -0.00000 0.01490 D112 -3.12400 -0.00001 0.00000 -0.00001 -0.00001 -3.12401 D113 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D114 -0.00121 -0.00001 0.00000 -0.00001 -0.00001 -0.00121 D115 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D116 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D117 0.00029 -0.00001 0.00000 -0.00001 -0.00001 0.00028 D118 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D119 -3.13930 -0.00001 0.00000 -0.00001 -0.00001 -3.13931 D120 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D121 3.13109 0.00000 0.00000 0.00000 0.00000 3.13110 D122 0.00119 0.00001 0.00000 0.00000 0.00000 0.00119 D123 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.262501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995781 7.967632 6.679423 2 9 0 -2.066282 10.758527 2.807608 3 9 0 2.434230 9.548178 0.023645 4 8 0 1.047384 8.402047 4.458049 5 7 0 1.085244 11.119899 5.115700 6 7 0 2.046658 10.821966 6.013404 7 7 0 2.790925 12.361670 4.527974 8 7 0 -0.521834 7.364958 6.469418 9 7 0 3.813816 4.319230 11.955632 10 6 0 3.043191 11.594615 5.619690 11 6 0 1.550235 12.028183 4.234682 12 6 0 -0.159033 10.398712 5.117061 13 6 0 -0.094313 9.162818 4.175766 14 6 0 -1.385817 8.298694 4.350683 15 6 0 -1.352287 7.071984 3.432283 16 6 0 -1.510780 7.859244 5.780918 17 6 0 -2.200498 7.301387 8.046999 18 6 0 -0.883625 7.049788 7.758641 19 6 0 3.016915 4.790352 11.242184 20 6 0 0.117206 6.481013 8.667816 21 6 0 -0.081483 6.470330 10.055573 22 6 0 0.864307 5.915341 10.902816 23 6 0 2.038603 5.364197 10.370771 24 6 0 2.252469 5.380669 8.986089 25 6 0 1.298357 5.935187 8.146511 26 6 0 0.035879 9.646643 2.740590 27 6 0 1.182776 9.354394 2.003244 28 6 0 1.321113 9.843113 0.711546 29 6 0 0.347038 10.629019 0.110528 30 6 0 -0.802386 10.928037 0.836064 31 6 0 -0.937395 10.436347 2.125088 32 1 0 3.987385 11.609661 6.146093 33 1 0 0.955557 12.407894 3.415743 34 1 0 0.910770 8.010896 5.340500 35 1 0 -2.250870 8.919671 4.100499 36 1 0 -2.738047 7.107795 8.964443 37 1 0 -0.974018 6.920119 10.480237 38 1 0 0.709624 5.912248 11.977041 39 1 0 3.164817 4.956315 8.579282 40 1 0 1.455720 5.945498 7.073240 41 1 0 1.966428 8.756995 2.452545 42 1 0 0.492495 10.995728 -0.899853 43 1 0 -1.596320 11.537603 0.417222 44 1 0 -0.969477 11.066429 4.819227 45 1 0 -0.328282 10.075363 6.145923 46 1 0 -0.458234 6.479846 3.638575 47 1 0 -2.234752 6.445728 3.588812 48 1 0 -1.326987 7.381047 2.384031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862511 0.000000 3 F 8.733988 5.428629 0.000000 4 O 4.633617 4.239324 4.785488 0.000000 5 N 5.388579 3.923009 5.497191 2.796544 0.000000 6 N 5.832409 5.215116 6.135957 3.045273 1.348686 7 N 7.577748 5.396499 5.322777 4.327059 2.190152 8 N 2.554943 5.225943 7.419754 2.753834 4.302886 9 N 9.355203 12.638293 13.100285 8.974201 10.023915 10 C 7.123709 5.891822 5.989529 3.940197 2.076757 11 C 6.567427 4.089959 4.966358 3.667645 1.348106 12 C 4.049477 3.016727 5.778522 2.424131 1.438171 13 C 4.014385 2.882153 4.876694 1.400688 2.470829 14 C 2.850371 2.982430 5.905696 2.437761 3.827609 15 C 3.747957 3.806653 5.664633 2.929109 5.016081 16 C 1.739047 4.189868 7.180655 2.930669 4.220631 17 C 1.716573 6.278619 9.534306 4.963946 5.828349 18 C 2.543295 6.298107 8.779538 4.056021 5.237116 19 C 8.189408 11.515211 12.199674 7.933970 9.018222 20 C 3.981762 7.576727 9.460328 4.719931 5.922321 21 C 4.704618 8.652229 10.790808 6.028113 6.883465 22 C 6.078587 9.878117 11.576637 6.910300 7.786331 23 C 6.763796 10.156294 11.168045 6.720962 7.851927 24 C 6.289453 9.259946 9.885675 5.575312 7.020049 25 C 4.972202 7.942876 8.962414 4.444450 6.009365 26 C 5.246374 2.379046 3.625407 2.349856 2.985431 27 C 6.422624 3.629734 2.350001 2.636543 3.579651 28 C 7.600564 4.087286 1.341352 4.023417 4.591557 29 C 7.836313 3.621481 2.352050 4.934656 5.083076 30 C 6.907955 2.348011 3.611056 4.787594 4.681372 31 C 5.574359 1.357947 4.070966 3.677014 3.674516 32 H 7.893884 6.965400 6.644274 4.667107 3.118333 33 H 6.780901 3.495963 4.676621 4.140247 2.136728 34 H 4.129858 4.777851 5.740481 0.974876 3.121999 35 H 2.848179 2.255445 6.242270 3.357716 4.123263 36 H 2.455008 7.189279 10.613473 6.025958 6.747396 37 H 4.430687 8.648448 11.307660 6.522953 7.117370 38 H 6.783759 10.736414 12.612610 7.927700 8.621991 39 H 7.115508 9.712996 9.737448 5.774180 7.369586 40 H 4.905097 7.332486 7.977065 3.611176 5.544694 41 H 6.566058 4.516077 2.596992 2.234430 3.667724 42 H 8.875971 4.510972 2.592024 5.978478 6.045962 43 H 7.342912 2.557688 4.511990 5.757531 5.425952 44 H 4.143522 2.311796 6.073543 3.361118 2.076688 45 H 3.441323 3.825141 6.737336 2.746155 2.037270 46 H 4.230769 4.645797 5.554164 2.575515 5.108259 47 H 3.528064 4.386217 6.643419 3.918568 5.933097 48 H 4.645358 3.483295 4.941117 3.313854 5.221101 6 7 8 9 10 6 N 0.000000 7 N 2.265199 0.000000 8 N 4.330820 6.301643 0.000000 9 N 8.984347 10.995328 7.627114 0.000000 10 C 1.321014 1.357886 5.596556 9.678288 0.000000 11 C 2.205731 1.317781 5.570743 11.142928 2.082102 12 C 2.418191 3.592002 3.341280 9.975454 3.455005 13 C 3.273139 4.322187 2.945490 9.962938 4.224037 14 C 4.573120 5.829613 2.471308 10.035316 5.664768 15 C 5.681318 6.807902 3.162226 10.339910 6.675266 16 C 4.635422 6.351880 1.302446 8.888763 5.892169 17 C 5.879483 7.931224 2.304500 7.768052 7.198606 18 C 5.085443 7.221885 1.375617 6.865612 6.375771 19 C 8.041262 10.122082 6.475387 1.168766 8.826728 20 C 5.441742 7.672626 2.454117 5.398885 6.633355 21 C 6.309108 8.573970 3.722201 4.838471 7.463173 22 C 7.027038 9.268528 4.865984 3.515053 8.056868 23 C 6.983835 9.147070 5.077345 2.599062 7.899372 24 C 6.203783 8.300548 4.238844 3.518898 7.111330 25 C 5.384302 7.524709 2.858318 4.842340 6.438820 26 C 4.016955 4.261032 4.406958 11.294739 4.596492 27 C 4.356770 4.243125 5.177862 11.459724 4.643104 28 C 5.440062 4.802979 6.533819 12.773266 5.488460 29 C 6.145721 5.337462 7.200313 13.861402 6.209065 30 C 5.910428 5.347653 6.671500 13.734280 6.173805 31 C 4.916531 4.835401 5.336602 12.515299 5.422075 32 H 2.098688 2.148335 6.201216 9.323692 1.081124 33 H 3.233189 2.146572 6.077731 12.104786 3.142773 34 H 3.105665 4.808786 1.934953 8.112709 4.179499 35 H 5.074119 6.119624 3.319409 10.938354 6.122937 36 H 6.737737 8.823548 3.347071 7.723354 8.046220 37 H 6.655936 8.900264 4.060668 5.644888 7.849446 38 H 7.839513 10.070524 5.827587 3.489150 8.840292 39 H 6.499221 8.449389 4.883081 3.496686 7.269182 40 H 5.025176 7.030534 2.508024 5.660664 6.045279 41 H 4.117070 4.240387 4.925899 10.649660 4.386606 42 H 7.087930 6.050611 8.277530 14.861706 7.026319 43 H 6.715704 6.068384 7.429304 14.646139 6.970938 44 H 3.253135 3.987870 4.077303 10.923958 4.125679 45 H 2.493054 4.192185 2.736495 9.167484 3.735222 46 H 5.546918 6.778194 2.966671 9.596463 6.507354 47 H 6.584875 7.819069 3.475193 10.540913 7.648019 48 H 6.032724 6.808840 4.164002 11.287963 6.879106 11 12 13 14 15 11 C 0.000000 12 C 2.520985 0.000000 13 C 3.304289 1.554882 0.000000 14 C 4.747941 2.549982 1.563742 0.000000 15 C 5.799344 3.915284 2.550853 1.532776 0.000000 16 C 5.398214 2.952427 2.506431 1.501434 2.482133 17 C 7.137532 4.727107 4.784076 3.914215 4.697626 18 C 6.567068 4.326461 4.233781 3.664170 4.351725 19 C 10.180493 8.891427 8.873131 8.898612 9.235276 20 C 7.244126 5.294576 5.235965 4.919419 5.469869 21 C 8.211883 6.310871 6.466976 6.131066 6.770886 22 C 9.072009 7.390724 7.531152 7.326245 7.877815 23 C 9.071869 7.601145 7.573436 7.521926 7.909316 24 C 8.201125 6.779784 6.553720 6.575636 6.833709 25 C 7.245030 5.587898 5.303201 5.215291 5.526496 26 C 3.193324 2.500242 1.520121 2.535860 3.005713 27 C 3.501926 3.547803 2.527352 3.636295 3.698390 28 C 4.152050 4.680608 3.803558 4.791245 4.714725 29 C 4.518184 5.037313 4.344042 5.139272 5.155023 30 C 4.277353 4.361310 3.843303 4.427910 4.681014 31 C 3.629411 3.091790 2.556941 3.118320 3.633158 32 H 3.125437 4.440505 5.150678 6.561806 7.514477 33 H 1.080964 2.858953 3.494336 4.820962 5.813635 34 H 4.215489 2.626036 1.921906 2.517316 3.105523 35 H 4.912154 2.756219 2.171526 1.093856 2.160535 36 H 8.060411 5.681883 5.843276 4.953135 5.703193 37 H 8.454060 6.444258 6.749069 6.296147 7.059731 38 H 9.902294 8.242709 8.489547 8.261194 8.866192 39 H 8.455398 7.256351 6.907065 7.054135 7.167418 40 H 6.713077 5.124956 4.598815 4.585213 4.733966 41 H 3.748320 3.783182 2.716770 3.879500 3.848769 42 H 5.343054 6.081462 5.428243 6.194367 6.129143 43 H 4.971365 5.044934 4.692791 5.099702 5.393691 44 H 2.759640 1.091499 2.191732 2.837821 4.245674 45 H 3.315898 1.091676 2.183804 2.738215 4.175250 46 H 5.930711 4.199161 2.760317 2.162341 1.092023 47 H 6.775477 4.719136 3.508358 2.175919 1.093363 48 H 5.770545 4.235549 2.811496 2.171004 1.093157 16 17 18 19 20 16 C 0.000000 17 C 2.433524 0.000000 18 C 2.227090 1.371352 0.000000 19 C 7.729395 6.613312 5.696871 0.000000 20 C 3.589435 2.535779 1.466890 4.230132 0.000000 21 C 4.716423 3.035663 2.501020 3.718930 1.401948 22 C 5.971066 4.412464 3.772012 2.452447 2.423503 23 C 6.315863 5.207935 4.266598 1.430299 2.799839 24 C 5.529783 4.939632 3.758680 2.454143 2.423098 25 C 4.145995 3.757444 2.480690 3.721194 1.401714 26 C 3.851044 6.217683 5.724507 10.234609 6.720107 27 C 4.874581 7.224151 6.534968 10.466735 7.335413 28 C 6.136277 8.524729 7.894624 11.802562 8.720972 29 C 6.578485 8.975002 8.533408 12.850371 9.512411 30 C 5.862670 8.191759 7.935332 12.670658 9.053067 31 C 4.509471 6.818537 6.573324 11.429579 7.717781 32 H 6.665493 7.775896 6.864363 8.568250 6.902202 33 H 5.689209 7.581929 7.138113 11.114375 7.963356 34 H 2.465942 4.184319 3.160852 7.045397 3.747175 35 H 2.120388 4.265706 4.329876 9.787977 5.693437 36 H 3.493664 1.080805 2.212737 6.608951 2.938249 37 H 4.822205 2.751411 2.726182 4.587376 2.160660 38 H 6.863886 5.083674 4.650520 2.668756 3.409607 39 H 6.174063 5.879565 4.630979 2.672164 3.408882 40 H 3.759340 4.019275 2.676147 4.599107 2.149667 41 H 4.896428 7.126008 6.260353 9.700285 6.872359 42 H 7.647441 10.047216 9.614243 13.867532 10.586019 43 H 6.504374 8.747803 8.633936 13.564186 9.827389 44 H 3.391739 5.109742 4.978044 9.825214 6.084288 45 H 2.538250 3.848926 3.473236 8.068058 4.413361 46 H 2.756851 4.810885 4.180997 8.529122 5.062055 47 H 2.706935 4.539687 4.424693 9.428382 5.597253 48 H 3.435301 5.730495 5.403030 10.200395 6.510123 21 22 23 24 25 21 C 0.000000 22 C 1.385767 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788994 2.426255 1.401197 0.000000 25 C 2.415544 2.790343 2.412743 1.386619 0.000000 26 C 7.975695 9.012815 8.976074 7.881501 6.677779 27 C 8.646165 9.546250 9.309651 8.105236 7.031647 28 C 10.032636 10.931516 10.671275 9.447163 8.399471 29 C 10.788060 11.788121 11.655570 10.485772 9.354896 30 C 10.265973 11.368575 11.399043 10.321257 9.098588 31 C 8.908113 10.036640 10.127910 9.099915 7.843249 32 H 7.632328 8.050174 7.787905 7.062283 6.590310 33 H 8.967579 9.910491 9.957865 9.060498 8.024563 34 H 5.058638 5.944145 5.794881 4.691329 3.511764 35 H 6.794735 8.062372 8.387925 7.528187 6.154215 36 H 2.941812 4.261008 5.275819 5.280974 4.282122 37 H 1.085941 2.137192 3.392456 3.874610 3.402948 38 H 2.151591 1.085309 2.155609 3.407161 3.875577 39 H 3.874291 3.407475 2.155030 1.085332 2.151547 40 H 3.395990 3.875091 3.398731 2.147751 1.084795 41 H 8.199318 8.983137 8.614789 7.359932 6.389849 42 H 11.867184 12.855022 12.693761 11.504706 10.396884 43 H 10.994080 12.149576 12.263635 11.231496 9.975376 44 H 7.023673 8.179640 8.507857 7.750583 6.522540 45 H 5.323771 6.430869 6.756224 6.063578 4.877434 46 H 6.428055 7.405199 7.266452 6.095245 4.868649 47 H 6.815876 7.961164 8.088649 7.099303 5.789311 48 H 7.825167 8.917385 8.898476 7.771820 6.495314 26 27 28 29 30 26 C 0.000000 27 C 1.394439 0.000000 28 C 2.409865 1.387973 0.000000 29 C 2.824732 2.430124 1.388414 0.000000 30 C 2.443743 2.789181 2.387847 1.391758 0.000000 31 C 1.396330 2.383399 2.729632 2.396944 1.386207 32 H 5.573624 5.487737 6.305870 7.116308 7.183518 33 H 2.987666 3.372038 3.744919 3.802517 3.454719 34 H 3.193843 3.607804 4.995260 5.875795 5.633344 35 H 2.758090 4.046899 5.009672 5.058742 4.097338 36 H 7.271641 8.299298 9.595262 10.015417 9.187578 37 H 8.267766 9.079474 10.451739 11.091978 10.445235 38 H 9.985573 10.561670 11.947259 12.774722 12.311202 39 H 8.116634 8.155726 9.443586 10.575408 10.552611 40 H 5.872501 6.115548 7.461948 8.464272 8.296210 41 H 2.145102 1.082990 2.151084 3.407630 3.872050 42 H 3.909138 3.405648 2.147496 1.084668 2.166727 43 H 3.411428 3.873660 3.386641 2.167078 1.085048 44 H 2.710584 3.936117 4.859666 4.908808 3.989068 45 H 3.451479 4.468208 5.683916 6.098245 5.398744 46 H 3.328532 3.691917 4.800536 5.505562 5.268673 47 H 4.015110 4.759608 5.697812 6.021962 5.451642 48 H 2.667858 3.215278 3.983894 4.303545 3.905452 31 32 33 34 35 31 C 0.000000 32 H 6.465184 0.000000 33 H 3.022591 4.157399 0.000000 34 H 4.431411 4.802671 4.800030 0.000000 35 H 2.815630 7.094810 4.787251 3.515600 0.000000 36 H 7.816546 8.569791 8.515976 5.221342 5.213271 37 H 9.064972 8.086539 9.151285 5.582034 6.806586 38 H 10.965452 8.786591 10.749406 6.963365 8.935829 39 H 9.408269 7.131902 9.331077 4.990080 8.068293 40 H 7.097811 6.273090 7.442446 2.750495 5.605506 41 H 3.370407 5.085692 3.908794 3.164074 4.530764 42 H 3.392309 7.889013 4.564319 6.930093 6.069562 43 H 2.136294 8.000182 4.032444 6.554528 4.566020 44 H 2.767024 5.160053 2.734055 3.625374 2.601367 45 H 4.082700 4.580289 3.813506 2.538894 3.035742 46 H 4.263114 7.236447 6.098378 2.667365 3.062624 47 H 4.444173 8.480618 6.764278 3.925872 2.526357 48 H 3.090906 7.763816 5.616372 3.760981 2.483382 36 37 38 39 40 36 H 0.000000 37 H 2.333377 0.000000 38 H 4.731967 2.467970 0.000000 39 H 6.294522 4.959849 4.299598 0.000000 40 H 4.745025 4.296643 4.960346 2.483478 0.000000 41 H 8.201022 8.744379 10.019390 7.308777 5.432877 42 H 11.084077 12.176522 13.845697 11.552914 9.486982 43 H 9.694418 11.089305 13.061065 11.515251 9.213531 44 H 5.998453 7.017046 8.978823 8.280332 6.098039 45 H 4.749472 5.399890 7.239525 6.657900 4.593295 46 H 5.827241 6.875188 8.438962 6.313338 3.968081 47 H 5.439582 7.021840 8.905972 7.501899 5.100103 48 H 6.735546 8.116993 9.916198 8.027251 5.638522 41 42 43 44 45 41 H 0.000000 42 H 4.292200 0.000000 43 H 4.956561 2.528134 0.000000 44 H 4.422015 5.903410 4.471307 0.000000 45 H 4.543659 7.152881 6.046824 1.775799 0.000000 46 H 3.531439 6.472589 6.103545 4.763618 4.385365 47 H 4.927776 6.948993 6.032726 4.946284 4.831946 48 H 3.569946 5.211558 4.606283 4.431708 4.733771 46 47 48 46 H 0.000000 47 H 1.777542 0.000000 48 H 1.772223 1.774924 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343264 0.0739683 0.0660835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9373574032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8829899653 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000551 -0.000260 0.000384 Rot= 1.000000 0.000002 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245515 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003563 -0.000015459 0.000002420 2 9 0.000002237 0.000003029 0.000002748 3 9 -0.000005619 -0.000006731 -0.000001557 4 8 0.000013822 0.000013956 0.000000045 5 7 0.000000039 -0.000010516 0.000001959 6 7 -0.000009951 0.000022102 0.000019101 7 7 0.000002641 -0.000018485 -0.000014098 8 7 0.000004269 -0.000009388 -0.000000894 9 7 -0.009848377 0.005821075 -0.008810512 10 6 0.000000693 -0.000005296 -0.000005976 11 6 -0.000003716 0.000018004 0.000013296 12 6 0.000005994 -0.000007865 -0.000019571 13 6 0.000004093 -0.000041177 0.000000029 14 6 0.000052192 0.000048316 -0.000013386 15 6 -0.000002016 -0.000027169 0.000029060 16 6 -0.000018606 0.000014251 0.000001185 17 6 -0.000005118 0.000009051 0.000003636 18 6 0.000014636 -0.000016320 -0.000006432 19 6 0.009586797 -0.005656729 0.008574052 20 6 -0.000037188 0.000003725 -0.000017555 21 6 0.000027196 -0.000004975 0.000042702 22 6 -0.000132279 0.000053145 0.000057023 23 6 0.000312397 -0.000187210 0.000282866 24 6 0.000029052 0.000013569 -0.000150119 25 6 0.000032854 -0.000034946 0.000014001 26 6 -0.000000976 0.000029201 0.000007346 27 6 0.000003683 0.000003709 0.000003093 28 6 0.000005620 0.000007072 0.000001986 29 6 -0.000007442 -0.000016154 -0.000005815 30 6 0.000005760 0.000008044 0.000003437 31 6 0.000004759 0.000006959 0.000002730 32 1 0.000000017 -0.000002858 -0.000001175 33 1 -0.000006398 0.000012451 0.000010277 34 1 -0.000005103 -0.000006386 -0.000007246 35 1 -0.000013376 -0.000022751 -0.000012868 36 1 -0.000001502 0.000001365 0.000000209 37 1 0.000003255 -0.000002695 0.000003843 38 1 -0.000000891 -0.000006837 -0.000005663 39 1 -0.000000875 0.000007865 0.000004563 40 1 0.000009936 0.000007272 0.000003051 41 1 -0.000003204 -0.000006914 -0.000002981 42 1 0.000001169 0.000001067 0.000000546 43 1 -0.000000277 -0.000001299 -0.000000470 44 1 -0.000006922 -0.000007114 0.000003813 45 1 0.000001650 0.000002147 0.000001271 46 1 0.000002308 0.000001468 -0.000003455 47 1 -0.000005795 0.000006595 -0.000010032 48 1 -0.000007875 -0.000000162 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848377 RMS 0.001679541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439421 RMS 0.000895932 Search for a local minimum. Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315268 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24385 -0.00001 0.00000 -0.00002 -0.00002 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64692 0.00000 0.00000 0.00000 0.00000 2.64692 R6 1.84225 -0.00000 0.00000 -0.00001 -0.00001 1.84224 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49025 -0.00000 0.00000 -0.00002 -0.00002 2.49023 R13 2.46127 0.00000 0.00000 0.00001 0.00001 2.46127 R14 2.59954 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93830 0.00000 0.00000 0.00001 0.00001 2.93831 R19 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95504 -0.00000 0.00000 -0.00001 -0.00001 2.95503 R22 2.87261 -0.00000 0.00000 -0.00001 -0.00001 2.87261 R23 2.89653 0.00000 0.00000 0.00001 0.00001 2.89654 R24 2.83730 0.00000 0.00000 0.00001 0.00001 2.83731 R25 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00001 0.00000 0.00002 0.00002 2.59150 R30 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00015 -0.00015 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64788 0.00011 0.00000 0.00038 0.00038 2.64826 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04997 -0.00000 0.00000 -0.00001 -0.00001 2.04996 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R44 2.63868 -0.00000 0.00000 -0.00001 -0.00001 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04655 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56262 A2 1.86098 -0.00000 0.00000 -0.00001 -0.00001 1.86097 A3 1.91554 0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A5 2.26126 -0.00000 0.00000 -0.00000 -0.00000 2.26126 A6 1.78254 -0.00000 0.00000 -0.00001 -0.00001 1.78254 A7 1.78329 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94121 -0.00000 0.00000 -0.00001 -0.00001 1.94120 A16 1.91280 0.00001 0.00000 0.00002 0.00002 1.91282 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93046 0.00000 0.00000 0.00001 0.00001 1.93047 A19 1.91938 -0.00000 0.00000 -0.00001 -0.00001 1.91937 A20 1.89995 -0.00000 0.00000 -0.00001 -0.00001 1.89995 A21 1.92158 -0.00000 0.00000 -0.00001 -0.00001 1.92157 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92892 A23 1.86851 0.00000 0.00000 0.00001 0.00001 1.86851 A24 1.91467 0.00000 0.00000 0.00001 0.00001 1.91468 A25 1.89878 0.00000 0.00000 0.00002 0.00002 1.89879 A26 1.93074 -0.00001 0.00000 -0.00003 -0.00003 1.93072 A27 1.93603 0.00000 0.00000 0.00001 0.00001 1.93604 A28 1.91456 0.00001 0.00000 0.00003 0.00003 1.91459 A29 1.89005 0.00002 0.00000 0.00005 0.00005 1.89010 A30 1.91595 -0.00001 0.00000 -0.00004 -0.00004 1.91591 A31 1.91197 -0.00001 0.00000 -0.00004 -0.00004 1.91193 A32 1.89464 -0.00001 0.00000 -0.00002 -0.00002 1.89461 A33 1.91632 0.00000 0.00000 0.00002 0.00002 1.91633 A34 1.93368 -0.00000 0.00000 -0.00001 -0.00001 1.93367 A35 1.92708 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.89987 0.00000 0.00000 0.00002 0.00002 1.89988 A37 1.89178 0.00000 0.00000 0.00000 0.00000 1.89179 A38 1.89431 -0.00001 0.00000 -0.00002 -0.00002 1.89429 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00000 -0.00000 2.14717 A41 2.15488 0.00000 0.00000 0.00000 0.00000 2.15488 A42 1.92685 -0.00000 0.00000 -0.00001 -0.00001 1.92684 A43 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A44 2.24366 0.00000 0.00000 0.00001 0.00001 2.24367 A45 1.99061 0.00000 0.00000 0.00002 0.00002 1.99062 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20929 -0.00000 0.00000 -0.00001 -0.00001 2.20928 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08909 -0.00001 0.00000 -0.00004 -0.00004 2.08905 A50 2.07670 0.00002 0.00000 0.00008 0.00008 2.07678 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10778 A52 2.09488 0.00000 0.00000 0.00001 0.00001 2.09489 A53 2.08030 -0.00001 0.00000 -0.00003 -0.00003 2.08026 A54 2.09099 -0.00003 0.00000 -0.00009 -0.00009 2.09090 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09369 -0.00001 0.00000 -0.00003 -0.00003 2.09366 A58 2.09716 -0.00000 0.00000 -0.00001 -0.00001 2.09714 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10346 0.00001 0.00000 0.00005 0.00005 2.10351 A63 2.10639 0.00001 0.00000 0.00003 0.00003 2.10642 A64 2.07886 0.00000 0.00000 0.00001 0.00001 2.07887 A65 2.09791 -0.00001 0.00000 -0.00003 -0.00003 2.09787 A66 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04736 0.00000 0.00000 0.00001 0.00001 2.04737 A69 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10389 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00001 -0.00001 2.08527 A82 2.05351 0.00000 0.00000 0.00001 0.00001 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13986 -0.00001 0.00000 -0.00003 -0.00003 3.13983 A85 3.14478 0.00000 0.00000 0.00001 0.00001 3.14479 D1 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D2 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D3 0.00843 0.00000 0.00000 0.00001 0.00001 0.00844 D4 -3.10384 -0.00001 0.00000 -0.00003 -0.00003 -3.10387 D5 1.19145 0.00001 0.00000 0.00002 0.00002 1.19146 D6 -0.92651 0.00000 0.00000 0.00001 0.00001 -0.92650 D7 -3.03043 0.00001 0.00000 0.00004 0.00004 -3.03039 D8 0.01251 -0.00002 0.00000 -0.00006 -0.00006 0.01245 D9 3.04910 -0.00002 0.00000 -0.00007 -0.00007 3.04903 D10 -0.01537 0.00002 0.00000 0.00007 0.00007 -0.01529 D11 3.12894 0.00001 0.00000 0.00004 0.00004 3.12898 D12 -3.03937 0.00002 0.00000 0.00008 0.00008 -3.03930 D13 0.10493 0.00001 0.00000 0.00004 0.00004 0.10498 D14 -1.58914 0.00001 0.00000 0.00004 0.00004 -1.58910 D15 2.55397 0.00000 0.00000 0.00002 0.00002 2.55398 D16 0.50172 0.00001 0.00000 0.00002 0.00002 0.50173 D17 1.42414 0.00001 0.00000 0.00004 0.00004 1.42418 D18 -0.71593 0.00000 0.00000 0.00001 0.00001 -0.71592 D19 -2.76818 0.00000 0.00000 0.00001 0.00001 -2.76817 D20 -0.00616 0.00001 0.00000 0.00004 0.00004 -0.00613 D21 3.12769 0.00001 0.00000 0.00004 0.00004 3.12773 D22 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13633 0.00000 0.00000 0.00001 0.00001 -3.13632 D24 0.01060 -0.00001 0.00000 -0.00005 -0.00005 0.01055 D25 -3.13384 -0.00000 0.00000 -0.00001 -0.00001 -3.13385 D26 -0.00688 -0.00001 0.00000 -0.00002 -0.00002 -0.00690 D27 3.13160 -0.00000 0.00000 -0.00002 -0.00002 3.13159 D28 0.01376 0.00001 0.00000 0.00003 0.00003 0.01379 D29 3.14146 0.00002 0.00000 0.00007 0.00007 3.14153 D30 0.88107 -0.00000 0.00000 -0.00000 -0.00000 0.88107 D31 3.00751 -0.00000 0.00000 -0.00000 -0.00000 3.00750 D32 -1.16149 -0.00000 0.00000 -0.00002 -0.00002 -1.16150 D33 3.01093 0.00001 0.00000 0.00002 0.00002 3.01095 D34 -1.14582 0.00001 0.00000 0.00002 0.00002 -1.14579 D35 0.96838 0.00000 0.00000 0.00001 0.00001 0.96839 D36 -1.17312 0.00000 0.00000 0.00002 0.00002 -1.17311 D37 0.95332 0.00000 0.00000 0.00002 0.00002 0.95333 D38 3.06751 0.00000 0.00000 0.00000 0.00000 3.06751 D39 -1.02118 0.00002 0.00000 0.00005 0.00005 -1.02112 D40 1.09838 0.00001 0.00000 0.00004 0.00004 1.09842 D41 -3.11984 0.00002 0.00000 0.00006 0.00006 -3.11978 D42 3.13996 0.00002 0.00000 0.00006 0.00006 3.14002 D43 -1.02367 0.00001 0.00000 0.00005 0.00005 -1.02362 D44 1.04130 0.00002 0.00000 0.00007 0.00007 1.04137 D45 1.04515 0.00001 0.00000 0.00005 0.00005 1.04520 D46 -3.11848 0.00001 0.00000 0.00004 0.00004 -3.11845 D47 -1.05352 0.00002 0.00000 0.00006 0.00006 -1.05346 D48 -0.05124 0.00002 0.00000 0.00008 0.00008 -0.05116 D49 3.13838 0.00001 0.00000 0.00005 0.00005 3.13843 D50 2.02488 0.00002 0.00000 0.00008 0.00008 2.02496 D51 -1.06868 0.00001 0.00000 0.00005 0.00005 -1.06864 D52 -2.15399 0.00003 0.00000 0.00009 0.00009 -2.15390 D53 1.03563 0.00002 0.00000 0.00006 0.00006 1.03569 D54 0.99792 -0.00000 0.00000 -0.00001 -0.00001 0.99791 D55 3.09701 0.00000 0.00000 0.00001 0.00001 3.09703 D56 -1.08698 -0.00001 0.00000 -0.00002 -0.00002 -1.08701 D57 -1.12082 -0.00001 0.00000 -0.00004 -0.00004 -1.12085 D58 0.97828 -0.00000 0.00000 -0.00001 -0.00001 0.97827 D59 3.07746 -0.00001 0.00000 -0.00005 -0.00005 3.07742 D60 3.08350 0.00001 0.00000 0.00004 0.00004 3.08354 D61 -1.10059 0.00002 0.00000 0.00006 0.00006 -1.10053 D62 0.99860 0.00001 0.00000 0.00003 0.00003 0.99862 D63 2.33272 0.00002 0.00000 0.00009 0.00009 2.33281 D64 -0.80546 0.00002 0.00000 0.00008 0.00008 -0.80538 D65 -1.81889 0.00003 0.00000 0.00010 0.00010 -1.81879 D66 1.32611 0.00003 0.00000 0.00009 0.00009 1.32621 D67 0.27060 0.00001 0.00000 0.00002 0.00002 0.27062 D68 -2.86759 0.00000 0.00000 0.00001 0.00001 -2.86757 D69 -0.01417 -0.00001 0.00000 -0.00003 -0.00003 -0.01420 D70 -3.14069 -0.00002 0.00000 -0.00008 -0.00008 -3.14076 D71 3.09528 0.00000 0.00000 0.00002 0.00002 3.09530 D72 -0.03123 -0.00001 0.00000 -0.00003 -0.00003 -0.03126 D73 2.84419 0.00001 0.00000 0.00002 0.00002 2.84421 D74 -0.29757 0.00002 0.00000 0.00007 0.00007 -0.29750 D75 -0.31320 0.00002 0.00000 0.00007 0.00007 -0.31314 D76 2.82822 0.00003 0.00000 0.00012 0.00012 2.82834 D77 3.12776 0.00001 0.00000 0.00004 0.00004 3.12780 D78 -0.03795 0.00001 0.00000 0.00004 0.00004 -0.03791 D79 -0.01367 -0.00000 0.00000 -0.00001 -0.00001 -0.01368 D80 3.10381 -0.00000 0.00000 -0.00001 -0.00001 3.10380 D81 -3.13078 -0.00002 0.00000 -0.00007 -0.00007 -3.13085 D82 0.00383 -0.00000 0.00000 -0.00001 -0.00001 0.00381 D83 0.01065 -0.00001 0.00000 -0.00002 -0.00002 0.01063 D84 -3.13793 0.00001 0.00000 0.00004 0.00004 -3.13789 D85 0.00669 0.00001 0.00000 0.00003 0.00003 0.00672 D86 3.13711 0.00000 0.00000 0.00001 0.00001 3.13712 D87 -3.11098 0.00001 0.00000 0.00003 0.00003 -3.11095 D88 0.01944 0.00000 0.00000 0.00001 0.00001 0.01944 D89 -3.14145 -0.00001 0.00000 -0.00004 -0.00004 -3.14149 D90 0.00344 -0.00001 0.00000 -0.00002 -0.00002 0.00342 D91 0.01121 -0.00001 0.00000 -0.00002 -0.00002 0.01119 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13848 0.00000 0.00000 0.00001 0.00001 3.13849 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D95 -0.00642 -0.00000 0.00000 -0.00001 -0.00001 -0.00643 D96 3.13741 -0.00000 0.00000 -0.00002 -0.00002 3.13740 D97 -0.00072 0.00001 0.00000 0.00003 0.00003 -0.00068 D98 -3.13525 -0.00001 0.00000 -0.00002 -0.00002 -3.13527 D99 3.13862 0.00001 0.00000 0.00004 0.00004 3.13866 D100 0.00409 -0.00001 0.00000 -0.00002 -0.00002 0.00407 D101 -3.09662 -0.00002 0.00000 -0.00006 -0.00006 -3.09668 D102 0.02970 -0.00000 0.00000 -0.00001 -0.00001 0.02969 D103 -0.00065 -0.00001 0.00000 -0.00003 -0.00003 -0.00068 D104 3.12567 0.00001 0.00000 0.00002 0.00002 3.12570 D105 -0.03583 0.00001 0.00000 0.00004 0.00004 -0.03579 D106 3.09388 0.00001 0.00000 0.00005 0.00005 3.09392 D107 -3.13070 0.00000 0.00000 0.00001 0.00001 -3.13069 D108 -0.00100 0.00000 0.00000 0.00001 0.00001 -0.00099 D109 3.14104 0.00001 0.00000 0.00005 0.00005 3.14109 D110 0.00214 0.00001 0.00000 0.00002 0.00002 0.00216 D111 0.01490 -0.00000 0.00000 -0.00001 -0.00001 0.01489 D112 -3.12401 -0.00001 0.00000 -0.00004 -0.00004 -3.12404 D113 -3.14083 -0.00000 0.00000 -0.00002 -0.00002 -3.14085 D114 -0.00121 -0.00001 0.00000 -0.00002 -0.00002 -0.00124 D115 -0.00193 0.00000 0.00000 0.00001 0.00001 -0.00192 D116 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D117 0.00028 -0.00001 0.00000 -0.00003 -0.00003 0.00025 D118 3.14150 -0.00000 0.00000 -0.00001 -0.00001 3.14149 D119 -3.13931 -0.00001 0.00000 -0.00002 -0.00002 -3.13933 D120 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D121 3.13110 0.00001 0.00000 0.00002 0.00002 3.13112 D122 0.00119 0.00000 0.00000 0.00002 0.00002 0.00121 D123 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D124 -3.14004 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032806 0.000006 NO RMS Displacement 0.003153 0.000004 NO Predicted change in Energy=-9.336473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995311 7.966971 6.679892 2 9 0 -2.066102 10.758385 2.808421 3 9 0 2.433880 9.548002 0.023625 4 8 0 1.047767 8.401779 4.458253 5 7 0 1.085619 11.119555 5.116111 6 7 0 2.047154 10.821531 6.013654 7 7 0 2.791223 12.361351 4.528243 8 7 0 -0.521291 7.364585 6.469785 9 7 0 3.796456 4.330706 11.939337 10 6 0 3.043646 11.594182 5.619841 11 6 0 1.550477 12.027947 4.235132 12 6 0 -0.158638 10.398347 5.117553 13 6 0 -0.093989 9.162532 4.176145 14 6 0 -1.385441 8.298351 4.351119 15 6 0 -1.351942 7.071665 3.432675 16 6 0 -1.510313 7.858803 5.781337 17 6 0 -2.199934 7.300742 8.047407 18 6 0 -0.883026 7.049326 7.759002 19 6 0 3.017505 4.790976 11.242018 20 6 0 0.117888 6.480711 8.668135 21 6 0 -0.080856 6.469967 10.055957 22 6 0 0.864948 5.915210 10.903209 23 6 0 2.039538 5.364304 10.371046 24 6 0 2.253461 5.380865 8.986171 25 6 0 1.299204 5.935156 8.146730 26 6 0 0.036014 9.646455 2.740988 27 6 0 1.182786 9.354217 2.003446 28 6 0 1.320909 9.842969 0.711738 29 6 0 0.346747 10.628914 0.110914 30 6 0 -0.802536 10.927951 0.836664 31 6 0 -0.937340 10.436210 2.125689 32 1 0 3.987928 11.609141 6.146088 33 1 0 0.955671 12.407768 3.416338 34 1 0 0.911243 8.010549 5.340677 35 1 0 -2.250573 8.919257 4.101022 36 1 0 -2.737439 7.107062 8.964861 37 1 0 -0.973498 6.919554 10.480600 38 1 0 0.710248 5.912048 11.977421 39 1 0 3.165907 4.956773 8.579339 40 1 0 1.456543 5.945582 7.073459 41 1 0 1.966488 8.756759 2.452582 42 1 0 0.492035 10.995647 -0.899483 43 1 0 -1.596526 11.537553 0.417981 44 1 0 -0.969144 11.066064 4.819890 45 1 0 -0.327751 10.074893 6.146404 46 1 0 -0.457854 6.479544 3.638859 47 1 0 -2.234385 6.445387 3.589249 48 1 0 -1.326756 7.380770 2.384434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862480 0.000000 3 F 8.733938 5.428624 0.000000 4 O 4.633704 4.239306 4.785506 0.000000 5 N 5.388709 3.922910 5.497363 2.796518 0.000000 6 N 5.832568 5.215015 6.136112 3.045201 1.348685 7 N 7.577873 5.396378 5.322989 4.326980 2.190145 8 N 2.554954 5.225888 7.419792 2.753901 4.302835 9 N 9.328037 12.611830 13.079028 8.949611 9.999676 10 C 7.123859 5.891704 5.989683 3.940084 2.076749 11 C 6.567539 4.089858 4.966621 3.667642 1.348107 12 C 4.049593 3.016643 5.778610 2.424123 1.438165 13 C 4.014447 2.882125 4.876693 1.400691 2.470820 14 C 2.850382 2.982445 5.905594 2.437760 3.827602 15 C 3.747886 3.806786 5.664479 2.929098 5.016082 16 C 1.739057 4.189833 7.180620 2.930724 4.220650 17 C 1.716561 6.278549 9.534332 4.964058 5.828438 18 C 2.543284 6.298018 8.779596 4.056110 5.237098 19 C 8.188644 11.514277 12.199273 7.933299 9.017196 20 C 3.981719 7.576579 9.460425 4.719987 5.922183 21 C 4.704559 8.652080 10.791009 6.028264 6.883415 22 C 6.078464 9.877904 11.576876 6.910419 7.786167 23 C 6.763741 10.156066 11.168167 6.720936 7.851574 24 C 6.289394 9.259640 9.885586 5.575093 7.019528 25 C 4.972197 7.942692 8.962420 4.444357 6.009015 26 C 5.246385 2.379039 3.625399 2.349864 2.985448 27 C 6.422624 3.629731 2.349996 2.636560 3.579740 28 C 7.600525 4.087286 1.341347 4.023433 4.591680 29 C 7.836247 3.621484 2.352045 4.934664 5.083173 30 C 6.907893 2.348016 3.611050 4.787596 4.681400 31 C 5.574330 1.357948 4.070960 3.677012 3.674500 32 H 7.894048 6.965278 6.644389 4.666960 3.118324 33 H 6.780982 3.495875 4.676951 4.140292 2.136728 34 H 4.129959 4.777814 5.740490 0.974870 3.121979 35 H 2.848167 2.255491 6.242162 3.357743 4.123335 36 H 2.455000 7.189200 10.613502 6.026075 6.747499 37 H 4.430597 8.648279 11.307842 6.523125 7.117423 38 H 6.783634 10.736185 12.612863 7.927835 8.621868 39 H 7.115462 9.712678 9.737325 5.773902 7.368950 40 H 4.905091 7.332302 7.977016 3.610998 5.544258 41 H 6.566077 4.516072 2.596989 2.234453 3.667850 42 H 8.875887 4.510976 2.592020 5.978488 6.046078 43 H 7.342832 2.557695 4.511985 5.757531 5.425961 44 H 4.143590 2.311707 6.073652 3.361119 2.076695 45 H 3.441485 3.825070 6.737406 2.746126 2.037262 46 H 4.230722 4.645919 5.554050 2.575517 5.108256 47 H 3.527931 4.386338 6.643237 3.918566 5.933092 48 H 4.645284 3.483486 4.940921 3.313841 5.221123 6 7 8 9 10 6 N 0.000000 7 N 2.265200 0.000000 8 N 4.330755 6.301588 0.000000 9 N 8.961283 10.973881 7.600221 0.000000 10 C 1.321012 1.357886 5.596487 9.657164 0.000000 11 C 2.205734 1.317772 5.570712 11.119654 2.082097 12 C 2.418182 3.591985 3.341221 9.949662 3.454988 13 C 3.273104 4.322137 2.945502 9.937265 4.223972 14 C 4.573092 5.829568 2.471319 10.008762 5.664713 15 C 5.681268 6.807854 3.162249 10.314172 6.675182 16 C 4.635440 6.351881 1.302450 8.861728 5.892171 17 C 5.879615 7.931327 2.304520 7.741119 7.198739 18 C 5.085443 7.221878 1.375617 6.838395 6.375773 19 C 8.040210 10.121095 6.474624 1.142307 8.825710 20 C 5.441604 7.672506 2.454083 5.371698 6.633230 21 C 6.309101 8.573964 3.722224 4.812183 7.463190 22 C 7.026902 9.268412 4.865963 3.489692 8.056762 23 C 6.983427 9.146696 5.077283 2.571891 7.898959 24 C 6.203166 8.299970 4.238702 3.493545 7.110687 25 C 5.383875 7.524331 2.858254 4.816056 6.438386 26 C 4.016943 4.261000 4.406976 11.269770 4.596443 27 C 4.356823 4.243174 5.177905 11.436296 4.643120 28 C 5.440158 4.803101 6.533849 12.750386 5.488538 29 C 6.145796 5.337564 7.200317 13.837611 6.209129 30 C 5.910439 5.347663 6.671486 13.709257 6.173797 31 C 4.916498 4.835351 5.336586 12.489744 5.422016 32 H 2.098684 2.148335 6.201137 9.304516 1.081123 33 H 3.233192 2.146564 6.077717 12.080997 3.142768 34 H 3.105610 4.808727 1.935021 8.087521 4.179414 35 H 5.074176 6.119660 3.319406 10.911486 6.122972 36 H 6.737895 8.823675 3.347093 7.697235 8.046387 37 H 6.656078 8.900384 4.060688 5.619831 7.849622 38 H 7.839443 10.070463 5.827573 3.467963 8.840261 39 H 6.498442 8.448642 4.882951 3.475505 7.268341 40 H 5.024629 7.030050 2.507952 5.635581 6.044715 41 H 4.117162 4.240477 4.925963 10.627194 4.386659 42 H 7.088029 6.050753 8.277532 14.838326 7.026418 43 H 6.715701 6.068380 7.429274 14.620688 6.970922 44 H 3.253141 3.987881 4.077213 10.897821 4.125690 45 H 2.493043 4.192176 2.736384 9.141270 3.735214 46 H 5.546852 6.778138 2.966726 9.571551 6.507251 47 H 6.584828 7.819021 3.475213 10.515079 7.647942 48 H 6.032690 6.808808 4.164028 11.262609 6.879035 11 12 13 14 15 11 C 0.000000 12 C 2.520979 0.000000 13 C 3.304293 1.554885 0.000000 14 C 4.747942 2.549990 1.563736 0.000000 15 C 5.799371 3.915304 2.550866 1.532782 0.000000 16 C 5.398235 2.952442 2.506456 1.501439 2.482112 17 C 7.137611 4.727166 4.784134 3.914227 4.697586 18 C 6.567058 4.326422 4.233802 3.664171 4.351722 19 C 10.179507 8.890420 8.872342 8.897871 9.234687 20 C 7.244007 5.294428 5.235935 4.919394 5.469887 21 C 8.211844 6.310788 6.467013 6.131077 6.770935 22 C 9.071865 7.390538 7.531138 7.326220 7.877872 23 C 9.071535 7.600839 7.573326 7.521877 7.909375 24 C 8.200625 6.779348 6.553463 6.575488 6.833671 25 C 7.244711 5.587602 5.303063 5.215235 5.526531 26 C 3.193363 2.500258 1.520118 2.535830 3.005727 27 C 3.502064 3.547857 2.527355 3.636236 3.698323 28 C 4.152245 4.680673 3.803557 4.791165 4.714632 29 C 4.518344 5.037361 4.344034 5.139196 5.154965 30 C 4.277412 4.361318 3.843291 4.427863 4.681033 31 C 3.629409 3.091773 2.556926 3.118297 3.633218 32 H 3.125431 4.440487 5.150594 6.561733 7.514355 33 H 1.080963 2.858949 3.494374 4.820988 5.813720 34 H 4.215488 2.626026 1.921898 2.517303 3.105476 35 H 4.912221 2.756308 2.171561 1.093858 2.160514 36 H 8.060500 5.681949 5.843336 4.953149 5.703151 37 H 8.454111 6.444243 6.749121 6.296136 7.059717 38 H 9.902183 8.242550 8.489543 8.261165 8.866230 39 H 8.454777 7.255846 6.906768 7.053989 7.167418 40 H 6.712681 5.124597 4.598624 4.585143 4.734022 41 H 3.748496 3.783258 2.716779 3.879434 3.848650 42 H 5.343240 6.081517 5.428235 6.194282 6.129068 43 H 4.971394 5.044926 4.692775 5.099662 5.393733 44 H 2.759647 1.091498 2.191743 2.837831 4.245718 45 H 3.315889 1.091676 2.183797 2.738222 4.175245 46 H 5.930742 4.199176 2.760343 2.162357 1.092022 47 H 6.775494 4.719145 3.508364 2.175920 1.093364 48 H 5.770599 4.235588 2.811516 2.171002 1.093156 16 17 18 19 20 16 C 0.000000 17 C 2.433533 0.000000 18 C 2.227083 1.371362 0.000000 19 C 7.728631 6.612574 5.696112 0.000000 20 C 3.589398 2.535755 1.466859 4.229404 0.000000 21 C 4.716417 3.035613 2.501027 3.718278 1.402022 22 C 5.971012 4.412346 3.771959 2.451978 2.423519 23 C 6.315805 5.207899 4.266551 1.429586 2.799823 24 C 5.529659 4.939629 3.758625 2.453687 2.423114 25 C 4.145949 3.757480 2.480693 3.720553 1.401785 26 C 3.851044 6.217710 5.724523 10.233888 6.720097 27 C 4.874578 7.224197 6.535023 10.466164 7.335470 28 C 6.136250 8.524746 7.894662 11.802028 8.721025 29 C 6.578440 8.974978 8.533407 12.849744 9.512412 30 C 5.862628 8.191715 7.935299 12.669908 9.053014 31 C 4.509444 6.818508 6.573290 11.428776 7.717712 32 H 6.665489 7.776051 6.864372 8.567240 6.902082 33 H 5.689233 7.581976 7.138097 11.113413 7.963243 34 H 2.465997 4.184452 3.160956 7.044701 3.747237 35 H 2.120379 4.265690 4.329854 9.787194 5.693385 36 H 3.493676 1.080807 2.212753 6.608258 2.938240 37 H 4.822181 2.751341 2.726192 4.586797 2.160726 38 H 6.863833 5.083566 4.650483 2.668530 3.409640 39 H 6.173948 5.879574 4.630939 2.671960 3.408914 40 H 3.759286 4.019311 2.676155 4.598543 2.149733 41 H 4.896436 7.126088 6.260444 9.699807 6.872468 42 H 7.647387 10.047182 9.614239 13.866938 10.586025 43 H 6.504323 8.747732 8.633877 13.563383 9.827304 44 H 3.391720 5.109732 4.977948 9.824145 6.084084 45 H 2.538263 3.848999 3.473162 8.066957 4.413146 46 H 2.756853 4.810874 4.181029 8.528623 5.062124 47 H 2.706894 4.539603 4.424676 9.427847 5.597278 48 H 3.435282 5.730455 5.403030 10.199825 6.510146 21 22 23 24 25 21 C 0.000000 22 C 1.385690 0.000000 23 C 2.412021 1.402268 0.000000 24 C 2.789197 2.426629 1.401398 0.000000 25 C 2.415727 2.790547 2.412788 1.386545 0.000000 26 C 7.975744 9.012833 8.976007 7.881284 6.677681 27 C 8.646307 9.546390 9.309681 8.105080 7.031605 28 C 10.032771 10.931663 10.671321 9.447024 8.399439 29 C 10.788121 11.788178 11.655555 10.485597 9.354831 30 C 10.265954 11.368527 11.398947 10.321034 9.098482 31 C 8.908075 10.036560 10.127781 9.099667 7.843122 32 H 7.632378 8.050097 7.787458 7.061578 6.589834 33 H 8.967519 9.910336 9.957566 9.060059 8.024296 34 H 5.058805 5.944270 5.794849 4.691099 3.511652 35 H 6.794699 8.062289 8.387845 7.528029 6.154147 36 H 2.941736 4.260856 5.275800 5.281031 4.282194 37 H 1.085937 2.137098 3.392519 3.874809 3.403111 38 H 2.151545 1.085299 2.155800 3.407527 3.875771 39 H 3.874484 3.407842 2.155227 1.085322 2.151503 40 H 3.396155 3.875292 3.398800 2.147661 1.084792 41 H 8.199533 8.983367 8.614880 7.359810 6.389839 42 H 11.867250 12.855093 12.693762 11.504544 10.396829 43 H 10.994010 12.149469 12.263501 11.231255 9.975252 44 H 7.023500 8.179361 8.507500 7.750133 6.522230 45 H 5.323631 6.430605 6.755834 6.063070 4.877059 46 H 6.428170 7.405340 7.266572 6.095250 4.868728 47 H 6.815908 7.961216 8.088753 7.099348 5.789406 48 H 7.825222 8.917453 8.898542 7.771777 6.495346 26 27 28 29 30 26 C 0.000000 27 C 1.394439 0.000000 28 C 2.409861 1.387971 0.000000 29 C 2.824725 2.430121 1.388413 0.000000 30 C 2.443737 2.789180 2.387847 1.391757 0.000000 31 C 1.396326 2.383399 2.729630 2.396942 1.386206 32 H 5.573551 5.487713 6.305911 7.116345 7.183492 33 H 2.987761 3.372243 3.745191 3.802754 3.454833 34 H 3.193837 3.607810 4.995264 5.875790 5.633331 35 H 2.758076 4.046847 5.009587 5.058652 4.097279 36 H 7.271667 8.299347 9.595280 10.015389 9.187526 37 H 8.267811 9.079608 10.451857 11.092014 10.445190 38 H 9.985593 10.561818 11.947412 12.774777 12.311144 39 H 8.116384 8.155530 9.443415 10.575210 10.552371 40 H 5.872365 6.115454 7.461871 8.464176 8.296087 41 H 2.145103 1.082990 2.151083 3.407628 3.872049 42 H 3.909131 3.405645 2.147494 1.084667 2.166726 43 H 3.411422 3.873659 3.386641 2.167078 1.085048 44 H 2.710621 3.936189 4.859755 4.908882 3.989101 45 H 3.451484 4.468243 5.683965 6.098280 5.398748 46 H 3.328573 3.691885 4.800485 5.505546 5.268721 47 H 4.015108 4.759530 5.697696 6.021873 5.451632 48 H 2.667883 3.215190 3.983775 4.303480 3.905495 31 32 33 34 35 31 C 0.000000 32 H 6.465110 0.000000 33 H 3.022633 4.157394 0.000000 34 H 4.431393 4.802557 4.800062 0.000000 35 H 2.815611 7.094834 4.787327 3.515618 0.000000 36 H 7.816512 8.569992 8.516023 5.221482 5.213254 37 H 9.064917 8.086778 9.151283 5.582233 6.806523 38 H 10.965365 8.786610 10.749267 6.963510 8.935739 39 H 9.408001 7.130950 9.330544 4.989789 8.068139 40 H 7.097666 6.272467 7.442127 2.750268 5.605429 41 H 3.370406 5.085695 3.909021 3.164090 4.530713 42 H 3.392307 7.889088 4.564576 6.930089 6.069459 43 H 2.136293 8.000154 4.032509 6.554510 4.565965 44 H 2.767029 5.160068 2.734052 3.625362 2.601463 45 H 4.082683 4.580284 3.813494 2.538861 3.035841 46 H 4.263191 7.236294 6.098475 2.667318 3.062618 47 H 4.444210 8.480505 6.764343 3.925839 2.526302 48 H 3.091005 7.763700 5.616494 3.760936 2.483355 36 37 38 39 40 36 H 0.000000 37 H 2.333262 0.000000 38 H 4.731820 2.467902 0.000000 39 H 6.294590 4.960038 4.299973 0.000000 40 H 4.745094 4.296781 4.960537 2.483414 0.000000 41 H 8.201110 8.744594 10.019635 7.308602 5.432796 42 H 11.084036 12.176559 13.845766 11.552734 9.486898 43 H 9.694332 11.089201 13.060940 11.514999 9.213401 44 H 5.998445 7.016922 8.978557 8.279828 6.097694 45 H 4.749559 5.399852 7.239301 6.657324 4.592858 46 H 5.827228 6.875240 8.439084 6.313385 3.968188 47 H 5.439493 7.021780 8.905995 7.502009 5.100243 48 H 6.735500 8.116984 9.916246 8.027244 5.638571 41 42 43 44 45 41 H 0.000000 42 H 4.292198 0.000000 43 H 4.956560 2.528134 0.000000 44 H 4.422101 5.903493 4.471321 0.000000 45 H 4.543714 7.152926 6.046817 1.775794 0.000000 46 H 3.531345 6.472558 6.103611 4.763655 4.385344 47 H 4.927656 6.948880 6.032740 4.946308 4.831936 48 H 3.569797 5.211472 4.606360 4.431786 4.733786 46 47 48 46 H 0.000000 47 H 1.777552 0.000000 48 H 1.772225 1.774911 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344732 0.0740244 0.0661364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8288659487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7745176829 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000473 0.000157 -0.000241 Rot= 1.000000 0.000003 0.000015 0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156568 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002995 -0.000001194 -0.000030219 2 9 0.000003817 0.000004269 -0.000002716 3 9 0.000003933 -0.000007691 -0.000007457 4 8 0.000016464 0.000021471 -0.000013209 5 7 0.000000044 -0.000001791 0.000005637 6 7 -0.000007304 0.000021471 0.000009289 7 7 0.000015091 -0.000009635 -0.000009803 8 7 -0.000010607 0.000008769 -0.000001634 9 7 0.035440679 -0.020935988 0.031725585 10 6 0.000001426 -0.000003606 -0.000004525 11 6 -0.000010823 0.000005510 0.000010380 12 6 -0.000002021 -0.000013519 -0.000014379 13 6 -0.000001029 -0.000047066 0.000002240 14 6 0.000045106 0.000034118 -0.000007176 15 6 -0.000000408 -0.000018310 0.000022315 16 6 -0.000039894 0.000019739 0.000007494 17 6 0.000031095 -0.000001725 -0.000003720 18 6 -0.000040848 -0.000002898 -0.000016944 19 6 -0.034481353 0.020382206 -0.030872502 20 6 0.000082105 -0.000058775 0.000088589 21 6 -0.000072848 0.000065807 -0.000151828 22 6 0.000455723 -0.000223680 -0.000207081 23 6 -0.001132385 0.000665853 -0.001015865 24 6 -0.000080689 0.000003784 0.000547588 25 6 -0.000153205 0.000062421 -0.000053486 26 6 0.000004969 0.000029817 0.000012357 27 6 0.000001335 0.000002624 0.000001327 28 6 -0.000003177 0.000007349 0.000006626 29 6 -0.000006144 -0.000014168 -0.000006900 30 6 0.000003592 0.000007757 0.000002686 31 6 0.000001670 0.000008518 0.000004226 32 1 0.000000295 -0.000001935 -0.000000832 33 1 -0.000006556 0.000011164 0.000009756 34 1 -0.000013070 -0.000015198 0.000008844 35 1 -0.000008715 -0.000019199 -0.000013209 36 1 0.000002852 -0.000000317 -0.000003755 37 1 -0.000013053 0.000007556 -0.000014081 38 1 -0.000013841 -0.000002898 0.000017807 39 1 0.000017147 0.000000998 -0.000013477 40 1 -0.000009859 0.000015194 -0.000005614 41 1 -0.000003747 -0.000006509 -0.000000933 42 1 0.000001149 0.000001155 0.000000208 43 1 -0.000000320 -0.000001053 -0.000000705 44 1 -0.000005174 -0.000006003 0.000003100 45 1 0.000000452 -0.000000535 -0.000000854 46 1 0.000001828 0.000000958 -0.000001664 47 1 -0.000004556 0.000006984 -0.000006925 48 1 -0.000006149 -0.000001801 -0.000004560 ------------------------------------------------------------------- Cartesian Forces: Max 0.035440679 RMS 0.006044882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970020 RMS 0.003224485 Search for a local minimum. Step number 50 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313604 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24383 0.00003 0.00000 0.00002 0.00002 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64692 -0.00000 0.00000 -0.00000 -0.00000 2.64692 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00001 0.00000 0.00001 0.00001 2.49024 R13 2.46127 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00000 0.00000 0.00000 0.00000 2.59954 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93831 -0.00000 0.00000 -0.00000 -0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95503 -0.00001 0.00000 -0.00001 -0.00001 2.95502 R22 2.87261 0.00000 0.00000 0.00000 0.00000 2.87261 R23 2.89654 0.00000 0.00000 0.00000 0.00000 2.89654 R24 2.83731 -0.00000 0.00000 -0.00000 -0.00000 2.83731 R25 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00040 0.00000 -0.00038 -0.00038 2.64788 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04655 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56262 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86097 -0.00001 0.00000 -0.00001 -0.00001 1.86096 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10057 A5 2.26126 -0.00000 0.00000 -0.00000 -0.00000 2.26126 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96348 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14364 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94120 -0.00000 0.00000 -0.00000 -0.00000 1.94120 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93047 0.00000 0.00000 0.00000 0.00000 1.93048 A19 1.91937 -0.00001 0.00000 -0.00001 -0.00001 1.91936 A20 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A21 1.92157 -0.00000 0.00000 -0.00000 -0.00000 1.92157 A22 1.92892 -0.00001 0.00000 -0.00001 -0.00001 1.92891 A23 1.86851 0.00000 0.00000 0.00000 0.00000 1.86852 A24 1.91468 0.00000 0.00000 0.00000 0.00000 1.91469 A25 1.89879 0.00000 0.00000 0.00000 0.00000 1.89880 A26 1.93072 -0.00000 0.00000 -0.00000 -0.00000 1.93072 A27 1.93604 0.00000 0.00000 0.00000 0.00000 1.93605 A28 1.91459 -0.00001 0.00000 -0.00000 -0.00000 1.91458 A29 1.89010 0.00002 0.00000 0.00002 0.00002 1.89012 A30 1.91591 -0.00000 0.00000 -0.00000 -0.00000 1.91591 A31 1.91193 -0.00001 0.00000 -0.00001 -0.00001 1.91192 A32 1.89461 -0.00000 0.00000 -0.00000 -0.00000 1.89461 A33 1.91633 0.00000 0.00000 0.00000 0.00000 1.91633 A34 1.93367 -0.00001 0.00000 -0.00001 -0.00001 1.93367 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.89988 0.00000 0.00000 0.00000 0.00000 1.89989 A37 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A38 1.89429 -0.00000 0.00000 -0.00000 -0.00000 1.89429 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92684 0.00002 0.00000 0.00001 0.00001 1.92685 A43 2.11223 -0.00001 0.00000 -0.00001 -0.00001 2.11223 A44 2.24367 -0.00001 0.00000 -0.00001 -0.00001 2.24366 A45 1.99062 -0.00002 0.00000 -0.00002 -0.00002 1.99060 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20928 0.00001 0.00000 0.00001 0.00001 2.20929 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08905 0.00005 0.00000 0.00005 0.00005 2.08910 A50 2.07678 -0.00009 0.00000 -0.00009 -0.00009 2.07669 A51 2.10778 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A53 2.08026 0.00003 0.00000 0.00003 0.00003 2.08029 A54 2.09090 0.00009 0.00000 0.00009 0.00009 2.09099 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09369 A58 2.09714 0.00002 0.00000 0.00002 0.00002 2.09716 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10351 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10642 -0.00003 0.00000 -0.00003 -0.00003 2.10639 A64 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A65 2.09787 0.00003 0.00000 0.00003 0.00003 2.09790 A66 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09782 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 A85 3.14479 -0.00001 0.00000 -0.00001 -0.00001 3.14478 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D2 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D3 0.00844 0.00001 0.00000 0.00001 0.00001 0.00845 D4 -3.10387 -0.00001 0.00000 -0.00001 -0.00001 -3.10388 D5 1.19146 0.00001 0.00000 0.00001 0.00001 1.19147 D6 -0.92650 0.00001 0.00000 0.00001 0.00001 -0.92649 D7 -3.03039 0.00001 0.00000 0.00001 0.00001 -3.03038 D8 0.01245 -0.00001 0.00000 -0.00001 -0.00001 0.01244 D9 3.04903 -0.00002 0.00000 -0.00002 -0.00002 3.04902 D10 -0.01529 0.00002 0.00000 0.00002 0.00002 -0.01528 D11 3.12898 0.00001 0.00000 0.00001 0.00001 3.12899 D12 -3.03930 0.00002 0.00000 0.00002 0.00002 -3.03928 D13 0.10498 0.00001 0.00000 0.00001 0.00001 0.10499 D14 -1.58910 0.00001 0.00000 0.00001 0.00001 -1.58909 D15 2.55398 0.00001 0.00000 0.00001 0.00001 2.55399 D16 0.50173 0.00000 0.00000 0.00000 0.00000 0.50174 D17 1.42418 0.00001 0.00000 0.00001 0.00001 1.42419 D18 -0.71592 0.00000 0.00000 0.00000 0.00000 -0.71592 D19 -2.76817 0.00000 0.00000 0.00000 0.00000 -2.76817 D20 -0.00613 0.00001 0.00000 0.00001 0.00001 -0.00612 D21 3.12773 0.00001 0.00000 0.00001 0.00001 3.12774 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.01055 -0.00001 0.00000 -0.00001 -0.00001 0.01054 D25 -3.13385 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D26 -0.00690 -0.00000 0.00000 -0.00000 -0.00000 -0.00690 D27 3.13159 -0.00000 0.00000 -0.00000 -0.00000 3.13158 D28 0.01379 0.00001 0.00000 0.00001 0.00001 0.01380 D29 3.14153 0.00002 0.00000 0.00002 0.00002 3.14155 D30 0.88107 0.00001 0.00000 0.00000 0.00000 0.88107 D31 3.00750 -0.00000 0.00000 -0.00000 -0.00000 3.00750 D32 -1.16150 0.00000 0.00000 0.00000 0.00000 -1.16150 D33 3.01095 0.00001 0.00000 0.00001 0.00001 3.01096 D34 -1.14579 0.00000 0.00000 0.00000 0.00000 -1.14579 D35 0.96839 0.00001 0.00000 0.00001 0.00001 0.96839 D36 -1.17311 0.00001 0.00000 0.00001 0.00001 -1.17310 D37 0.95333 0.00000 0.00000 0.00000 0.00000 0.95333 D38 3.06751 0.00000 0.00000 0.00000 0.00000 3.06751 D39 -1.02112 0.00001 0.00000 0.00001 0.00001 -1.02111 D40 1.09842 0.00001 0.00000 0.00001 0.00001 1.09843 D41 -3.11978 0.00001 0.00000 0.00001 0.00001 -3.11976 D42 3.14002 0.00002 0.00000 0.00002 0.00002 3.14004 D43 -1.02362 0.00001 0.00000 0.00001 0.00001 -1.02361 D44 1.04137 0.00002 0.00000 0.00002 0.00002 1.04138 D45 1.04520 0.00001 0.00000 0.00001 0.00001 1.04521 D46 -3.11845 0.00001 0.00000 0.00001 0.00001 -3.11844 D47 -1.05346 0.00001 0.00000 0.00001 0.00001 -1.05345 D48 -0.05116 0.00002 0.00000 0.00002 0.00002 -0.05114 D49 3.13843 0.00001 0.00000 0.00001 0.00001 3.13844 D50 2.02496 0.00002 0.00000 0.00002 0.00002 2.02498 D51 -1.06864 0.00001 0.00000 0.00001 0.00001 -1.06862 D52 -2.15390 0.00003 0.00000 0.00003 0.00003 -2.15388 D53 1.03569 0.00002 0.00000 0.00002 0.00002 1.03570 D54 0.99791 -0.00001 0.00000 -0.00001 -0.00001 0.99790 D55 3.09703 -0.00000 0.00000 -0.00000 -0.00000 3.09702 D56 -1.08701 -0.00001 0.00000 -0.00001 -0.00001 -1.08702 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97827 0.00000 0.00000 0.00000 0.00000 0.97827 D59 3.07742 -0.00001 0.00000 -0.00001 -0.00001 3.07741 D60 3.08354 0.00001 0.00000 0.00001 0.00001 3.08354 D61 -1.10053 0.00001 0.00000 0.00001 0.00001 -1.10052 D62 0.99862 0.00001 0.00000 0.00001 0.00001 0.99863 D63 2.33281 0.00002 0.00000 0.00002 0.00002 2.33283 D64 -0.80538 0.00002 0.00000 0.00002 0.00002 -0.80536 D65 -1.81879 0.00003 0.00000 0.00002 0.00002 -1.81876 D66 1.32621 0.00003 0.00000 0.00002 0.00002 1.32623 D67 0.27062 0.00001 0.00000 0.00001 0.00001 0.27063 D68 -2.86757 0.00001 0.00000 0.00001 0.00001 -2.86757 D69 -0.01420 -0.00001 0.00000 -0.00001 -0.00001 -0.01421 D70 -3.14076 -0.00002 0.00000 -0.00002 -0.00002 -3.14078 D71 3.09530 0.00001 0.00000 0.00000 0.00000 3.09531 D72 -0.03126 -0.00001 0.00000 -0.00001 -0.00001 -0.03126 D73 2.84421 -0.00000 0.00000 -0.00000 -0.00000 2.84421 D74 -0.29750 0.00001 0.00000 0.00001 0.00001 -0.29749 D75 -0.31314 0.00001 0.00000 0.00001 0.00001 -0.31312 D76 2.82834 0.00003 0.00000 0.00003 0.00003 2.82837 D77 3.12780 0.00001 0.00000 0.00001 0.00001 3.12781 D78 -0.03791 0.00001 0.00000 0.00001 0.00001 -0.03790 D79 -0.01368 -0.00000 0.00000 -0.00000 -0.00000 -0.01368 D80 3.10380 -0.00000 0.00000 -0.00000 -0.00000 3.10380 D81 -3.13085 -0.00002 0.00000 -0.00002 -0.00002 -3.13087 D82 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D83 0.01063 -0.00001 0.00000 -0.00001 -0.00001 0.01062 D84 -3.13789 0.00001 0.00000 0.00001 0.00001 -3.13788 D85 0.00672 0.00001 0.00000 0.00001 0.00001 0.00673 D86 3.13712 0.00000 0.00000 0.00000 0.00000 3.13712 D87 -3.11095 0.00001 0.00000 0.00001 0.00001 -3.11094 D88 0.01944 0.00000 0.00000 0.00000 0.00000 0.01945 D89 -3.14149 -0.00001 0.00000 -0.00001 -0.00001 -3.14150 D90 0.00342 -0.00001 0.00000 -0.00001 -0.00001 0.00341 D91 0.01119 -0.00001 0.00000 -0.00001 -0.00001 0.01118 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D94 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13739 D97 -0.00068 0.00001 0.00000 0.00001 0.00001 -0.00067 D98 -3.13527 -0.00001 0.00000 -0.00001 -0.00001 -3.13528 D99 3.13866 0.00001 0.00000 0.00001 0.00001 3.13867 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09668 -0.00002 0.00000 -0.00002 -0.00002 -3.09670 D102 0.02969 -0.00000 0.00000 -0.00000 -0.00000 0.02968 D103 -0.00068 -0.00001 0.00000 -0.00001 -0.00001 -0.00068 D104 3.12570 0.00001 0.00000 0.00001 0.00001 3.12570 D105 -0.03579 0.00001 0.00000 0.00001 0.00001 -0.03577 D106 3.09392 0.00001 0.00000 0.00001 0.00001 3.09393 D107 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D108 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00098 D109 3.14109 0.00001 0.00000 0.00001 0.00001 3.14110 D110 0.00216 0.00001 0.00000 0.00000 0.00000 0.00216 D111 0.01489 -0.00000 0.00000 -0.00000 -0.00000 0.01489 D112 -3.12404 -0.00001 0.00000 -0.00001 -0.00001 -3.12405 D113 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D114 -0.00124 -0.00001 0.00000 -0.00001 -0.00001 -0.00124 D115 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D116 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D117 0.00025 -0.00001 0.00000 -0.00001 -0.00001 0.00024 D118 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D119 -3.13933 -0.00001 0.00000 -0.00001 -0.00001 -3.13934 D120 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D121 3.13112 0.00001 0.00000 0.00000 0.00000 3.13112 D122 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D123 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D124 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033081 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.233594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995888 7.967379 6.679241 2 9 0 -2.066148 10.758844 2.807879 3 9 0 2.433921 9.548019 0.023408 4 8 0 1.047383 8.401927 4.457937 5 7 0 1.085402 11.119691 5.115831 6 7 0 2.046854 10.821578 6.013432 7 7 0 2.791153 12.361357 4.528093 8 7 0 -0.521887 7.364879 6.469333 9 7 0 3.813961 4.320008 11.955865 10 6 0 3.043440 11.594147 5.619694 11 6 0 1.550391 12.028065 4.234904 12 6 0 -0.158915 10.398579 5.117166 13 6 0 -0.094288 9.162773 4.175746 14 6 0 -1.385813 8.298690 4.350602 15 6 0 -1.352330 7.072002 3.432159 16 6 0 -1.510835 7.859147 5.780808 17 6 0 -2.200632 7.301099 8.046819 18 6 0 -0.883719 7.049629 7.758527 19 6 0 3.017023 4.790933 11.242328 20 6 0 0.117131 6.480975 8.667759 21 6 0 -0.081663 6.470217 10.055500 22 6 0 0.864170 5.915395 10.902803 23 6 0 2.038641 5.364545 10.370841 24 6 0 2.252619 5.381109 8.986179 25 6 0 1.298439 5.935412 8.146536 26 6 0 0.035867 9.646706 2.740605 27 6 0 1.182665 9.354363 2.003145 28 6 0 1.320928 9.843101 0.711447 29 6 0 0.346886 10.629139 0.110552 30 6 0 -0.802419 10.928291 0.836220 31 6 0 -0.937367 10.436559 2.125234 32 1 0 3.987691 11.609013 6.145999 33 1 0 0.955666 12.407954 3.416083 34 1 0 0.910743 8.010690 5.340349 35 1 0 -2.250888 8.919645 4.100433 36 1 0 -2.738213 7.107444 8.964230 37 1 0 -0.974321 6.919813 10.480109 38 1 0 0.709397 5.912232 11.977015 39 1 0 3.165110 4.957002 8.579436 40 1 0 1.455907 5.945816 7.073282 41 1 0 1.966273 8.756822 2.452336 42 1 0 0.492282 10.995857 -0.899835 43 1 0 -1.596320 11.537970 0.417480 44 1 0 -0.969347 11.066364 4.819456 45 1 0 -0.328132 10.075116 6.145998 46 1 0 -0.458302 6.479815 3.638411 47 1 0 -2.234834 6.445794 3.588661 48 1 0 -1.327041 7.381105 2.383917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862524 0.000000 3 F 8.733920 5.428627 0.000000 4 O 4.633689 4.239319 4.785505 0.000000 5 N 5.388716 3.922897 5.497402 2.796518 0.000000 6 N 5.832581 5.215006 6.136136 3.045196 1.348684 7 N 7.577884 5.396347 5.323032 4.326978 2.190150 8 N 2.554946 5.225895 7.419760 2.753868 4.302785 9 N 9.355219 12.638035 13.100387 8.974126 10.023312 10 C 7.123873 5.891682 5.989705 3.940075 2.076752 11 C 6.567542 4.089826 4.966684 3.667648 1.348106 12 C 4.049596 3.016643 5.778635 2.424120 1.438169 13 C 4.014442 2.882140 4.876696 1.400690 2.470821 14 C 2.850381 2.982483 5.905573 2.437750 3.827601 15 C 3.747870 3.806844 5.664445 2.929086 5.016082 16 C 1.739046 4.189859 7.180601 2.930712 4.220638 17 C 1.716575 6.278580 9.534298 4.964020 5.828409 18 C 2.543302 6.298042 8.779565 4.056077 5.237050 19 C 8.189425 11.514970 12.199756 7.933897 9.017667 20 C 3.981769 7.576613 9.460396 4.719961 5.922114 21 C 4.704607 8.652082 10.790918 6.028181 6.883312 22 C 6.078582 9.877933 11.576758 6.910333 7.786057 23 C 6.763811 10.156089 11.168127 6.720916 7.851465 24 C 6.289482 9.259761 9.885710 5.575204 7.019495 25 C 4.972232 7.942745 8.962447 4.444377 6.008936 26 C 5.246383 2.379042 3.625405 2.349867 2.985450 27 C 6.422609 3.629731 2.350000 2.636559 3.579757 28 C 7.600514 4.087285 1.341351 4.023432 4.591705 29 C 7.836249 3.621482 2.352048 4.934666 5.083194 30 C 6.907909 2.348012 3.611054 4.787601 4.681407 31 C 5.574347 1.357946 4.070965 3.677019 3.674498 32 H 7.894063 6.965256 6.644398 4.666944 3.118327 33 H 6.780980 3.495831 4.677041 4.140306 2.136726 34 H 4.129925 4.777827 5.740498 0.974878 3.121987 35 H 2.848173 2.255544 6.242149 3.357743 4.123357 36 H 2.455006 7.189231 10.613466 6.026035 6.747469 37 H 4.430657 8.648315 11.307792 6.523074 7.117367 38 H 6.783743 10.736217 12.612758 7.927758 8.621766 39 H 7.115547 9.712790 9.737437 5.773995 7.368886 40 H 4.905146 7.332378 7.977036 3.611010 5.544174 41 H 6.566049 4.516073 2.596993 2.234446 3.667873 42 H 8.875889 4.510974 2.592021 5.978490 6.046103 43 H 7.342858 2.557691 4.511988 5.757537 5.425965 44 H 4.143594 2.311705 6.073688 3.361119 2.076699 45 H 3.441487 3.825077 6.737423 2.746116 2.037267 46 H 4.230702 4.645970 5.554014 2.575505 5.108252 47 H 3.527904 4.386396 6.643200 3.918552 5.933088 48 H 4.645275 3.483553 4.940885 3.313838 5.221136 6 7 8 9 10 6 N 0.000000 7 N 2.265200 0.000000 8 N 4.330709 6.301542 0.000000 9 N 8.983629 10.994599 7.627113 0.000000 10 C 1.321013 1.357885 5.596441 9.677492 0.000000 11 C 2.205731 1.317777 5.570665 11.142313 2.082096 12 C 2.418189 3.591992 3.341173 9.974997 3.454996 13 C 3.273104 4.322136 2.945472 9.962783 4.223967 14 C 4.573092 5.829564 2.471314 10.035317 5.664708 15 C 5.681262 6.807848 3.162252 10.340097 6.675170 16 C 4.635435 6.351873 1.302453 8.888773 5.892164 17 C 5.879589 7.931302 2.304499 7.768068 7.198714 18 C 5.085393 7.221831 1.375619 6.865615 6.375722 19 C 8.040601 10.121427 6.475382 1.168766 8.826009 20 C 5.441518 7.672426 2.454121 5.398886 6.633137 21 C 6.308981 8.573846 3.722206 4.838457 7.463063 22 C 7.026758 9.268258 4.865986 3.515035 8.056592 23 C 6.983286 9.146548 5.077342 2.599061 7.898794 24 C 6.203085 8.299904 4.238837 3.518915 7.110587 25 C 5.383761 7.524234 2.858316 4.842351 6.438264 26 C 4.016938 4.260992 4.406953 11.294633 4.596431 27 C 4.356827 4.243184 5.177874 11.459716 4.643118 28 C 5.440168 4.803121 6.533820 12.773281 5.488543 29 C 6.145804 5.337573 7.200296 13.861356 6.209129 30 C 5.910437 5.347651 6.671474 13.734150 6.173785 31 C 4.916492 4.835332 5.336575 12.515135 5.422000 32 H 2.098684 2.148335 6.201089 9.322784 1.081123 33 H 3.233188 2.146568 6.077673 12.104239 3.142767 34 H 3.105620 4.808742 1.934969 8.112635 4.179424 35 H 5.074199 6.119678 3.319402 10.938321 6.122991 36 H 6.737868 8.823650 3.347071 7.723385 8.046361 37 H 6.656010 8.900319 4.060678 5.644864 7.849549 38 H 7.839311 10.070321 5.827590 3.489118 8.840104 39 H 6.498317 8.448532 4.883068 3.496719 7.268188 40 H 5.024495 7.029938 2.508019 5.660679 6.044569 41 H 4.117173 4.240503 4.925923 10.649711 4.386668 42 H 7.088041 6.050769 8.277510 14.861680 7.026423 43 H 6.715698 6.068363 7.429267 14.645970 6.970908 44 H 3.253147 3.987890 4.077168 10.923446 4.125700 45 H 2.493058 4.192189 2.736325 9.166939 3.735230 46 H 5.546840 6.778128 2.966732 9.596720 6.507232 47 H 6.584819 7.819013 3.475223 10.541204 7.647928 48 H 6.032694 6.808812 4.164031 11.288153 6.879031 11 12 13 14 15 11 C 0.000000 12 C 2.520980 0.000000 13 C 3.304295 1.554884 0.000000 14 C 4.747938 2.549987 1.563730 0.000000 15 C 5.799375 3.915304 2.550865 1.532782 0.000000 16 C 5.398222 2.952426 2.506446 1.501439 2.482111 17 C 7.137582 4.727140 4.784111 3.914222 4.697573 18 C 6.567012 4.326384 4.233781 3.664179 4.351731 19 C 10.179936 8.891001 8.872984 8.898608 9.235436 20 C 7.243939 5.294387 5.235927 4.919428 5.469931 21 C 8.211737 6.310717 6.466957 6.131067 6.770923 22 C 9.071743 7.390483 7.531096 7.326244 7.877889 23 C 9.071417 7.600779 7.573317 7.521926 7.909450 24 C 8.200595 6.779363 6.553566 6.575640 6.833880 25 C 7.244637 5.587560 5.303086 5.215305 5.526642 26 C 3.193366 2.500260 1.520119 2.535826 3.005734 27 C 3.502093 3.547866 2.527352 3.636218 3.698304 28 C 4.152286 4.680690 3.803558 4.791149 4.714612 29 C 4.518373 5.037378 4.344038 5.139189 5.154962 30 C 4.277414 4.361329 3.843297 4.427870 4.681053 31 C 3.629399 3.091777 2.556934 3.118309 3.633248 32 H 3.125431 4.440494 5.150586 6.561725 7.514334 33 H 1.080963 2.858945 3.494380 4.820986 5.813732 34 H 4.215502 2.626022 1.921896 2.517283 3.105451 35 H 4.912238 2.756328 2.171568 1.093858 2.160505 36 H 8.060469 5.681923 5.843312 4.953142 5.703134 37 H 8.454052 6.444210 6.749098 6.296148 7.059720 38 H 9.902069 8.242500 8.489507 8.261190 8.866248 39 H 8.454715 7.255840 6.906857 7.054134 7.167632 40 H 6.712605 5.124562 4.598655 4.585234 4.734160 41 H 3.748538 3.783267 2.716772 3.879405 3.848610 42 H 5.343276 6.081538 5.428239 6.194275 6.129062 43 H 4.971389 5.044937 4.692784 5.099676 5.393763 44 H 2.759647 1.091498 2.191746 2.837831 4.245726 45 H 3.315891 1.091676 2.183792 2.738216 4.175236 46 H 5.930744 4.199174 2.760344 2.162360 1.092022 47 H 6.775493 4.719139 3.508359 2.175916 1.093363 48 H 5.770615 4.235601 2.811524 2.171005 1.093158 16 17 18 19 20 16 C 0.000000 17 C 2.433525 0.000000 18 C 2.227098 1.371353 0.000000 19 C 7.729401 6.613331 5.696873 0.000000 20 C 3.589445 2.535783 1.466891 4.230133 0.000000 21 C 4.716424 3.035655 2.501019 3.718926 1.401949 22 C 5.971068 4.412464 3.772012 2.452442 2.423504 23 C 6.315870 5.207951 4.266600 1.430298 2.799840 24 C 5.529797 4.939657 3.758684 2.454146 2.423099 25 C 4.146015 3.757465 2.480694 3.721195 1.401714 26 C 3.851037 6.217693 5.724508 10.234507 6.720091 27 C 4.874562 7.224167 6.534996 10.466722 7.335449 28 C 6.136235 8.524720 7.894638 11.802568 8.721005 29 C 6.578434 8.974967 8.533394 12.850320 9.512405 30 C 5.862631 8.191719 7.935299 12.670533 9.053022 31 C 4.509450 6.818513 6.573292 11.429423 7.717723 32 H 6.665481 7.776026 6.864318 8.567437 6.901977 33 H 5.689217 7.581946 7.138054 11.113880 7.963186 34 H 2.465970 4.184394 3.160905 7.045325 3.747200 35 H 2.120376 4.265698 4.329869 9.787943 5.693425 36 H 3.493664 1.080805 2.212738 6.608987 2.938256 37 H 4.822201 2.751385 2.726182 4.587368 2.160661 38 H 6.863883 5.083666 4.650519 2.668748 3.409607 39 H 6.174076 5.879597 4.630982 2.672172 3.408881 40 H 3.759372 4.019309 2.676156 4.599107 2.149668 41 H 4.896410 7.126042 6.260402 9.700326 6.872431 42 H 7.647380 10.047171 9.614226 13.867499 10.586017 43 H 6.504332 8.747747 8.633885 13.564025 9.827320 44 H 3.391702 5.109711 4.977914 9.824738 6.084050 45 H 2.538241 3.848967 3.473112 8.067543 4.413093 46 H 2.756855 4.810850 4.181032 8.529347 5.062161 47 H 2.706889 4.539591 4.424693 9.428637 5.597340 48 H 3.435283 5.730446 5.403040 10.200555 6.510187 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788992 2.426253 1.401196 0.000000 25 C 2.415542 2.790340 2.412741 1.386619 0.000000 26 C 7.975688 9.012783 8.975996 7.881402 6.677716 27 C 8.646228 9.546301 9.309655 8.105203 7.031635 28 C 10.032694 10.931571 10.671292 9.447148 8.399470 29 C 10.788062 11.788115 11.655536 10.485723 9.354869 30 C 10.265917 11.368498 11.398942 10.321158 9.098526 31 C 8.908043 10.036542 10.127783 9.099788 7.843165 32 H 7.632239 8.049898 7.787263 7.061436 6.589687 33 H 8.967421 9.910231 9.957465 9.060056 8.024244 34 H 5.058713 5.944184 5.794832 4.691205 3.511662 35 H 6.794709 8.062341 8.387897 7.528169 6.154212 36 H 2.941801 4.261011 5.275850 5.281016 4.282154 37 H 1.085941 2.137189 3.392453 3.874607 3.402946 38 H 2.151590 1.085309 2.155608 3.407159 3.875574 39 H 3.874289 3.407474 2.155030 1.085332 2.151546 40 H 3.395989 3.875089 3.398728 2.147747 1.084794 41 H 8.199434 8.983248 8.614842 7.359928 6.389858 42 H 11.867190 12.855025 12.693740 11.504671 10.396866 43 H 10.993987 12.149459 12.263503 11.231378 9.975299 44 H 7.023440 8.179326 8.507444 7.750146 6.522191 45 H 5.323557 6.430557 6.755768 6.063053 4.876991 46 H 6.428140 7.405329 7.266647 6.095479 4.868851 47 H 6.815919 7.961270 8.088860 7.099577 5.789536 48 H 7.825207 8.917462 8.898611 7.771988 6.495456 26 27 28 29 30 26 C 0.000000 27 C 1.394438 0.000000 28 C 2.409862 1.387972 0.000000 29 C 2.824728 2.430121 1.388412 0.000000 30 C 2.443740 2.789180 2.387846 1.391757 0.000000 31 C 1.396328 2.383399 2.729631 2.396943 1.386207 32 H 5.573534 5.487700 6.305904 7.116336 7.183474 33 H 2.987774 3.372290 3.745257 3.802805 3.454846 34 H 3.193842 3.607815 4.995270 5.875797 5.633338 35 H 2.758079 4.046837 5.009578 5.058652 4.097293 36 H 7.271649 8.299315 9.595253 10.015378 9.187530 37 H 8.267790 9.079567 10.451820 11.091997 10.445192 38 H 9.985550 10.561739 11.947332 12.774724 12.311123 39 H 8.116492 8.155641 9.443528 10.575326 10.552486 40 H 5.872409 6.115484 7.461903 8.464222 8.296145 41 H 2.145102 1.082990 2.151084 3.407629 3.872049 42 H 3.909134 3.405646 2.147494 1.084668 2.166726 43 H 3.411425 3.873658 3.386641 2.167078 1.085048 44 H 2.710629 3.936205 4.859782 4.908912 3.989123 45 H 3.451483 4.468246 5.683975 6.098294 5.398759 46 H 3.328581 3.691868 4.800465 5.505543 5.268740 47 H 4.015111 4.759510 5.697675 6.021869 5.451653 48 H 2.667899 3.215176 3.983757 4.303481 3.905524 31 32 33 34 35 31 C 0.000000 32 H 6.465090 0.000000 33 H 3.022624 4.157394 0.000000 34 H 4.431401 4.802562 4.800078 0.000000 35 H 2.815631 7.094851 4.787340 3.515609 0.000000 36 H 7.816516 8.569967 8.515990 5.221422 5.213260 37 H 9.064921 8.086697 9.151229 5.582169 6.806556 38 H 10.965352 8.786425 10.749168 6.963433 8.935791 39 H 9.408112 7.130743 9.330517 4.989876 8.068274 40 H 7.097725 6.272287 7.442081 2.750266 5.605517 41 H 3.370406 5.085693 3.909079 3.164092 4.530694 42 H 3.392308 7.889083 4.564635 6.930096 6.069458 43 H 2.136293 8.000134 4.032508 6.554518 4.565986 44 H 2.767040 5.160079 2.734044 3.625356 2.601488 45 H 4.082689 4.580302 3.813490 2.538845 3.035859 46 H 4.263218 7.236264 6.098489 2.667294 3.062613 47 H 4.444237 8.480485 6.764349 3.925808 2.526283 48 H 3.091046 7.763687 5.616522 3.760923 2.483350 36 37 38 39 40 36 H 0.000000 37 H 2.333326 0.000000 38 H 4.731957 2.467966 0.000000 39 H 6.294576 4.959846 4.299597 0.000000 40 H 4.745072 4.296643 4.960343 2.483471 0.000000 41 H 8.201061 8.744532 10.019529 7.308707 5.432805 42 H 11.084026 12.176542 13.845709 11.552851 9.486943 43 H 9.694349 11.089217 13.060938 11.515115 9.213466 44 H 5.998423 7.016900 8.978525 8.279824 6.097671 45 H 4.749527 5.399816 7.239257 6.657286 4.592795 46 H 5.827200 6.875224 8.439075 6.313620 3.968336 47 H 5.439477 7.021797 8.906046 7.502248 5.100405 48 H 6.735489 8.116989 9.916259 8.027462 5.638705 41 42 43 44 45 41 H 0.000000 42 H 4.292199 0.000000 43 H 4.956560 2.528134 0.000000 44 H 4.422116 5.903526 4.471342 0.000000 45 H 4.543714 7.152944 6.046830 1.775793 0.000000 46 H 3.531303 6.472551 6.103639 4.763661 4.385331 47 H 4.927615 6.948873 6.032772 4.946309 4.831921 48 H 3.569761 5.211468 4.606399 4.431808 4.733789 46 47 48 46 H 0.000000 47 H 1.777554 0.000000 48 H 1.772226 1.774910 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343263 0.0739711 0.0660839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9447284700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8903611408 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000549 -0.000258 0.000381 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245522 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002402 -0.000016903 0.000002589 2 9 0.000000969 0.000002057 0.000002132 3 9 -0.000004072 -0.000005725 -0.000001491 4 8 0.000011658 0.000010815 0.000000517 5 7 -0.000006298 -0.000002301 0.000005627 6 7 -0.000005795 0.000015365 0.000013025 7 7 0.000004532 -0.000013484 -0.000009904 8 7 -0.000000584 -0.000005055 -0.000004320 9 7 -0.009848218 0.005818490 -0.008812399 10 6 0.000002631 -0.000003942 -0.000002568 11 6 -0.000004703 0.000009975 0.000005967 12 6 0.000004132 -0.000009998 -0.000015350 13 6 0.000003546 -0.000036792 -0.000000375 14 6 0.000041172 0.000035468 -0.000009594 15 6 -0.000002322 -0.000023125 0.000024583 16 6 -0.000009234 0.000012586 0.000006155 17 6 -0.000004255 0.000011016 0.000003783 18 6 0.000012690 -0.000016433 -0.000008391 19 6 0.009586096 -0.005654925 0.008576374 20 6 -0.000036452 0.000004722 -0.000018405 21 6 0.000025424 -0.000007056 0.000042310 22 6 -0.000131373 0.000054637 0.000057535 23 6 0.000312879 -0.000187177 0.000283013 24 6 0.000028947 0.000011996 -0.000150529 25 6 0.000034349 -0.000031280 0.000013808 26 6 0.000001904 0.000029812 0.000009023 27 6 0.000002225 0.000000211 0.000002412 28 6 0.000005247 0.000005148 0.000001562 29 6 -0.000007583 -0.000013446 -0.000005764 30 6 0.000004547 0.000006867 0.000002445 31 6 0.000004642 0.000008258 0.000002582 32 1 -0.000000078 -0.000001807 -0.000000690 33 1 -0.000006165 0.000011663 0.000009429 34 1 -0.000003823 -0.000004165 -0.000007359 35 1 -0.000008377 -0.000016500 -0.000013201 36 1 -0.000001744 0.000001047 0.000000180 37 1 0.000003012 -0.000003081 0.000003835 38 1 -0.000000793 -0.000006637 -0.000005619 39 1 -0.000001106 0.000007294 0.000004591 40 1 0.000009100 0.000005771 0.000002873 41 1 -0.000002625 -0.000005895 -0.000002521 42 1 0.000001154 0.000001088 0.000000530 43 1 -0.000000103 -0.000001074 -0.000000544 44 1 -0.000005657 -0.000006183 0.000002404 45 1 0.000001671 0.000002572 0.000001395 46 1 0.000001922 0.000001006 -0.000002748 47 1 -0.000004607 0.000005297 -0.000008547 48 1 -0.000006076 -0.000000176 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848218 RMS 0.001679543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439422 RMS 0.000895924 Search for a local minimum. Step number 51 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315241 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00000 0.00000 0.00002 0.00002 3.28634 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64692 0.00000 0.00000 0.00000 0.00000 2.64692 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00001 0.00001 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49024 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46128 -0.00001 0.00000 -0.00002 -0.00002 2.46126 R14 2.59954 -0.00000 0.00000 -0.00001 -0.00001 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93831 0.00000 0.00000 0.00000 0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95502 -0.00000 0.00000 -0.00001 -0.00001 2.95501 R22 2.87261 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89654 0.00000 0.00000 0.00001 0.00001 2.89655 R24 2.83731 0.00000 0.00000 0.00000 0.00000 2.83731 R25 2.06709 0.00000 0.00000 0.00000 0.00000 2.06709 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00001 0.00001 2.59150 R30 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61858 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64788 0.00011 0.00000 0.00038 0.00038 2.64826 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63511 0.00000 0.00000 0.00000 0.00000 2.63511 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56262 A2 1.86096 -0.00000 0.00000 -0.00001 -0.00001 1.86095 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A5 2.26126 -0.00000 0.00000 -0.00000 -0.00000 2.26126 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14364 0.00000 0.00000 0.00000 0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21140 A15 1.94120 -0.00000 0.00000 -0.00001 -0.00001 1.94119 A16 1.91282 0.00000 0.00000 0.00001 0.00001 1.91284 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93048 0.00000 0.00000 0.00001 0.00001 1.93049 A19 1.91936 -0.00000 0.00000 -0.00001 -0.00001 1.91935 A20 1.89995 -0.00000 0.00000 -0.00001 -0.00001 1.89994 A21 1.92157 -0.00000 0.00000 -0.00001 -0.00001 1.92156 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86852 0.00000 0.00000 0.00001 0.00001 1.86853 A24 1.91469 0.00000 0.00000 0.00001 0.00001 1.91470 A25 1.89880 0.00000 0.00000 0.00002 0.00002 1.89881 A26 1.93072 -0.00001 0.00000 -0.00002 -0.00002 1.93069 A27 1.93605 0.00000 0.00000 0.00001 0.00001 1.93606 A28 1.91458 0.00001 0.00000 0.00002 0.00002 1.91461 A29 1.89012 0.00001 0.00000 0.00004 0.00004 1.89016 A30 1.91591 -0.00001 0.00000 -0.00003 -0.00003 1.91588 A31 1.91192 -0.00001 0.00000 -0.00003 -0.00003 1.91189 A32 1.89461 -0.00000 0.00000 -0.00002 -0.00002 1.89460 A33 1.91633 0.00000 0.00000 0.00001 0.00001 1.91635 A34 1.93367 -0.00000 0.00000 -0.00000 -0.00000 1.93366 A35 1.92708 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.89989 0.00000 0.00000 0.00001 0.00001 1.89990 A37 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A38 1.89429 -0.00000 0.00000 -0.00002 -0.00002 1.89427 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14719 -0.00000 0.00000 -0.00000 -0.00000 2.14718 A41 2.15487 -0.00000 0.00000 -0.00000 -0.00000 2.15487 A42 1.92685 -0.00000 0.00000 -0.00001 -0.00001 1.92684 A43 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A44 2.24366 0.00000 0.00000 0.00001 0.00001 2.24368 A45 1.99060 0.00001 0.00000 0.00002 0.00002 1.99062 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20929 -0.00000 0.00000 -0.00001 -0.00001 2.20928 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08910 -0.00001 0.00000 -0.00004 -0.00004 2.08906 A50 2.07669 0.00002 0.00000 0.00008 0.00008 2.07678 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09489 0.00000 0.00000 0.00001 0.00001 2.09489 A53 2.08029 -0.00001 0.00000 -0.00003 -0.00003 2.08026 A54 2.09099 -0.00003 0.00000 -0.00009 -0.00009 2.09090 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09369 -0.00001 0.00000 -0.00003 -0.00003 2.09366 A58 2.09716 -0.00000 0.00000 -0.00002 -0.00002 2.09715 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00001 0.00000 0.00005 0.00005 2.10351 A63 2.10639 0.00001 0.00000 0.00003 0.00003 2.10642 A64 2.07887 0.00000 0.00000 0.00001 0.00001 2.07887 A65 2.09790 -0.00001 0.00000 -0.00003 -0.00003 2.09787 A66 2.09782 0.00000 0.00000 0.00001 0.00001 2.09783 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00001 0.00001 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13983 -0.00001 0.00000 -0.00002 -0.00002 3.13980 A85 3.14478 0.00000 0.00000 0.00001 0.00001 3.14479 D1 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00095 D2 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D3 0.00845 0.00000 0.00000 0.00001 0.00001 0.00846 D4 -3.10388 -0.00001 0.00000 -0.00003 -0.00003 -3.10390 D5 1.19147 0.00000 0.00000 0.00001 0.00001 1.19148 D6 -0.92649 0.00000 0.00000 0.00001 0.00001 -0.92649 D7 -3.03038 0.00001 0.00000 0.00003 0.00003 -3.03035 D8 0.01244 -0.00001 0.00000 -0.00005 -0.00005 0.01239 D9 3.04902 -0.00002 0.00000 -0.00006 -0.00006 3.04896 D10 -0.01528 0.00002 0.00000 0.00005 0.00005 -0.01522 D11 3.12899 0.00001 0.00000 0.00003 0.00003 3.12902 D12 -3.03928 0.00002 0.00000 0.00006 0.00006 -3.03921 D13 0.10499 0.00001 0.00000 0.00004 0.00004 0.10503 D14 -1.58909 0.00001 0.00000 0.00004 0.00004 -1.58905 D15 2.55399 0.00001 0.00000 0.00002 0.00002 2.55401 D16 0.50174 0.00001 0.00000 0.00002 0.00002 0.50176 D17 1.42419 0.00001 0.00000 0.00003 0.00003 1.42422 D18 -0.71592 0.00000 0.00000 0.00001 0.00001 -0.71591 D19 -2.76817 0.00000 0.00000 0.00001 0.00001 -2.76816 D20 -0.00612 0.00001 0.00000 0.00003 0.00003 -0.00609 D21 3.12774 0.00001 0.00000 0.00003 0.00003 3.12776 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01054 -0.00001 0.00000 -0.00003 -0.00003 0.01051 D25 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D26 -0.00690 -0.00001 0.00000 -0.00002 -0.00002 -0.00692 D27 3.13158 -0.00000 0.00000 -0.00001 -0.00001 3.13157 D28 0.01380 0.00001 0.00000 0.00003 0.00003 0.01383 D29 3.14155 0.00002 0.00000 0.00007 0.00007 -3.14157 D30 0.88107 -0.00000 0.00000 -0.00000 -0.00000 0.88107 D31 3.00750 0.00000 0.00000 0.00000 0.00000 3.00750 D32 -1.16150 -0.00000 0.00000 -0.00001 -0.00001 -1.16151 D33 3.01096 0.00001 0.00000 0.00002 0.00002 3.01098 D34 -1.14579 0.00001 0.00000 0.00002 0.00002 -1.14577 D35 0.96839 0.00000 0.00000 0.00001 0.00001 0.96840 D36 -1.17310 0.00000 0.00000 0.00001 0.00001 -1.17309 D37 0.95333 0.00000 0.00000 0.00002 0.00002 0.95335 D38 3.06751 0.00000 0.00000 0.00000 0.00000 3.06752 D39 -1.02111 0.00001 0.00000 0.00005 0.00005 -1.02106 D40 1.09843 0.00001 0.00000 0.00004 0.00004 1.09846 D41 -3.11976 0.00002 0.00000 0.00006 0.00006 -3.11971 D42 3.14004 0.00002 0.00000 0.00006 0.00006 3.14010 D43 -1.02361 0.00001 0.00000 0.00004 0.00004 -1.02357 D44 1.04138 0.00002 0.00000 0.00006 0.00006 1.04145 D45 1.04521 0.00001 0.00000 0.00005 0.00005 1.04526 D46 -3.11844 0.00001 0.00000 0.00003 0.00003 -3.11841 D47 -1.05345 0.00001 0.00000 0.00005 0.00005 -1.05339 D48 -0.05114 0.00002 0.00000 0.00008 0.00008 -0.05106 D49 3.13844 0.00001 0.00000 0.00004 0.00004 3.13848 D50 2.02498 0.00002 0.00000 0.00008 0.00008 2.02506 D51 -1.06862 0.00001 0.00000 0.00004 0.00004 -1.06858 D52 -2.15388 0.00002 0.00000 0.00008 0.00008 -2.15379 D53 1.03570 0.00001 0.00000 0.00005 0.00005 1.03575 D54 0.99790 -0.00000 0.00000 -0.00001 -0.00001 0.99789 D55 3.09702 0.00000 0.00000 0.00001 0.00001 3.09704 D56 -1.08702 -0.00001 0.00000 -0.00002 -0.00002 -1.08703 D57 -1.12085 -0.00001 0.00000 -0.00003 -0.00003 -1.12088 D58 0.97827 -0.00000 0.00000 -0.00001 -0.00001 0.97826 D59 3.07741 -0.00001 0.00000 -0.00004 -0.00004 3.07738 D60 3.08354 0.00001 0.00000 0.00003 0.00003 3.08357 D61 -1.10052 0.00001 0.00000 0.00005 0.00005 -1.10047 D62 0.99863 0.00001 0.00000 0.00002 0.00002 0.99865 D63 2.33283 0.00002 0.00000 0.00008 0.00008 2.33291 D64 -0.80536 0.00002 0.00000 0.00007 0.00007 -0.80529 D65 -1.81876 0.00003 0.00000 0.00009 0.00009 -1.81867 D66 1.32623 0.00002 0.00000 0.00009 0.00009 1.32632 D67 0.27063 0.00001 0.00000 0.00003 0.00003 0.27065 D68 -2.86757 0.00001 0.00000 0.00002 0.00002 -2.86754 D69 -0.01421 -0.00001 0.00000 -0.00002 -0.00002 -0.01424 D70 -3.14078 -0.00002 0.00000 -0.00007 -0.00007 -3.14085 D71 3.09531 0.00000 0.00000 0.00002 0.00002 3.09532 D72 -0.03126 -0.00001 0.00000 -0.00003 -0.00003 -0.03129 D73 2.84421 0.00001 0.00000 0.00002 0.00002 2.84423 D74 -0.29749 0.00002 0.00000 0.00007 0.00007 -0.29742 D75 -0.31312 0.00002 0.00000 0.00007 0.00007 -0.31306 D76 2.82837 0.00003 0.00000 0.00011 0.00011 2.82848 D77 3.12781 0.00001 0.00000 0.00003 0.00003 3.12784 D78 -0.03790 0.00001 0.00000 0.00004 0.00004 -0.03786 D79 -0.01368 -0.00000 0.00000 -0.00001 -0.00001 -0.01369 D80 3.10380 -0.00000 0.00000 -0.00001 -0.00001 3.10379 D81 -3.13087 -0.00002 0.00000 -0.00006 -0.00006 -3.13094 D82 0.00381 -0.00000 0.00000 -0.00001 -0.00001 0.00380 D83 0.01062 -0.00001 0.00000 -0.00002 -0.00002 0.01060 D84 -3.13788 0.00001 0.00000 0.00003 0.00003 -3.13785 D85 0.00673 0.00001 0.00000 0.00003 0.00003 0.00676 D86 3.13712 0.00000 0.00000 0.00001 0.00001 3.13713 D87 -3.11094 0.00001 0.00000 0.00003 0.00003 -3.11092 D88 0.01945 0.00000 0.00000 0.00001 0.00001 0.01945 D89 -3.14150 -0.00001 0.00000 -0.00004 -0.00004 -3.14153 D90 0.00341 -0.00001 0.00000 -0.00002 -0.00002 0.00339 D91 0.01118 -0.00000 0.00000 -0.00002 -0.00002 0.01117 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13849 0.00000 0.00000 0.00001 0.00001 3.13850 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00643 -0.00000 0.00000 -0.00001 -0.00001 -0.00644 D96 3.13739 -0.00000 0.00000 -0.00001 -0.00001 3.13738 D97 -0.00067 0.00001 0.00000 0.00003 0.00003 -0.00064 D98 -3.13528 -0.00001 0.00000 -0.00002 -0.00002 -3.13530 D99 3.13867 0.00001 0.00000 0.00004 0.00004 3.13871 D100 0.00407 -0.00000 0.00000 -0.00002 -0.00002 0.00405 D101 -3.09670 -0.00002 0.00000 -0.00006 -0.00006 -3.09676 D102 0.02968 -0.00000 0.00000 -0.00001 -0.00001 0.02967 D103 -0.00068 -0.00001 0.00000 -0.00003 -0.00003 -0.00071 D104 3.12570 0.00001 0.00000 0.00002 0.00002 3.12572 D105 -0.03577 0.00001 0.00000 0.00004 0.00004 -0.03573 D106 3.09393 0.00001 0.00000 0.00004 0.00004 3.09398 D107 -3.13069 0.00000 0.00000 0.00001 0.00001 -3.13068 D108 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D109 3.14110 0.00001 0.00000 0.00004 0.00004 3.14114 D110 0.00216 0.00000 0.00000 0.00002 0.00002 0.00218 D111 0.01489 -0.00000 0.00000 -0.00001 -0.00001 0.01488 D112 -3.12405 -0.00001 0.00000 -0.00003 -0.00003 -3.12408 D113 -3.14085 -0.00000 0.00000 -0.00001 -0.00001 -3.14087 D114 -0.00124 -0.00001 0.00000 -0.00002 -0.00002 -0.00127 D115 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00191 D116 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D117 0.00024 -0.00001 0.00000 -0.00002 -0.00002 0.00022 D118 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13934 -0.00001 0.00000 -0.00002 -0.00002 -3.13935 D120 0.00191 0.00000 0.00000 0.00000 0.00000 0.00192 D121 3.13112 0.00001 0.00000 0.00002 0.00002 3.13114 D122 0.00121 0.00000 0.00000 0.00001 0.00001 0.00123 D123 -0.01013 -0.00000 0.00000 -0.00000 -0.00000 -0.01014 D124 -3.14004 -0.00000 0.00000 -0.00001 -0.00001 -3.14005 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032781 0.000006 NO RMS Displacement 0.003152 0.000004 NO Predicted change in Energy=-9.314754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995420 7.966739 6.679726 2 9 0 -2.065977 10.758683 2.808666 3 9 0 2.433606 9.547829 0.023422 4 8 0 1.047757 8.401659 4.458164 5 7 0 1.085762 11.119358 5.116243 6 7 0 2.047336 10.821167 6.013692 7 7 0 2.791439 12.361061 4.528374 8 7 0 -0.521357 7.364522 6.469699 9 7 0 3.796614 4.331438 11.939508 10 6 0 3.043880 11.593748 5.619869 11 6 0 1.550621 12.027830 4.235348 12 6 0 -0.158535 10.398219 5.117659 13 6 0 -0.093971 9.162485 4.176137 14 6 0 -1.385445 8.298345 4.351050 15 6 0 -1.351989 7.071679 3.432567 16 6 0 -1.510373 7.858716 5.781240 17 6 0 -2.200066 7.300482 8.047239 18 6 0 -0.883125 7.049187 7.758888 19 6 0 3.017620 4.791528 11.242120 20 6 0 0.117813 6.480686 8.668067 21 6 0 -0.081024 6.469866 10.055876 22 6 0 0.864827 5.915266 10.903179 23 6 0 2.039581 5.364640 10.371086 24 6 0 2.253602 5.381293 8.986228 25 6 0 1.299276 5.935383 8.146732 26 6 0 0.036003 9.646506 2.741012 27 6 0 1.182685 9.354173 2.003368 28 6 0 1.320746 9.842939 0.711658 29 6 0 0.346620 10.629012 0.110942 30 6 0 -0.802556 10.928179 0.836808 31 6 0 -0.937310 10.436405 2.125826 32 1 0 3.988212 11.608546 6.146030 33 1 0 0.955774 12.407816 3.416660 34 1 0 0.911207 8.010353 5.340551 35 1 0 -2.250590 8.919238 4.100962 36 1 0 -2.737598 7.106742 8.964664 37 1 0 -0.973781 6.919267 10.480473 38 1 0 0.710048 5.912034 11.977380 39 1 0 3.166181 4.957435 8.579450 40 1 0 1.456707 5.945899 7.073476 41 1 0 1.966342 8.756581 2.452406 42 1 0 0.491857 10.995749 -0.899461 43 1 0 -1.596511 11.537888 0.418214 44 1 0 -0.969027 11.066000 4.820107 45 1 0 -0.327620 10.074662 6.146483 46 1 0 -0.457926 6.479512 3.638720 47 1 0 -2.234469 6.445448 3.589113 48 1 0 -1.326805 7.380820 2.384335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862502 0.000000 3 F 8.733874 5.428627 0.000000 4 O 4.633765 4.239310 4.785522 0.000000 5 N 5.388834 3.922812 5.497564 2.796497 0.000000 6 N 5.832731 5.214925 6.136279 3.045134 1.348687 7 N 7.578003 5.396249 5.323243 4.326918 2.190149 8 N 2.554949 5.225834 7.419779 2.753915 4.302728 9 N 9.328047 12.611572 13.079053 8.949493 9.999076 10 C 7.124018 5.891590 5.989861 3.939987 2.076755 11 C 6.567644 4.089736 4.966929 3.667647 1.348107 12 C 4.049700 3.016574 5.778720 2.424113 1.438164 13 C 4.014496 2.882123 4.876697 1.400692 2.470814 14 C 2.850389 2.982505 5.905482 2.437749 3.827597 15 C 3.747805 3.806971 5.664302 2.929075 5.016084 16 C 1.739055 4.189832 7.180566 2.930758 4.220654 17 C 1.716560 6.278518 9.534313 4.964112 5.828484 18 C 2.543282 6.297952 8.779598 4.056139 5.237019 19 C 8.188654 11.514037 12.199289 7.933187 9.016644 20 C 3.981717 7.576462 9.460452 4.719981 5.921964 21 C 4.704543 8.651939 10.791077 6.028296 6.883250 22 C 6.078454 9.877725 11.576946 6.910415 7.785886 23 C 6.763748 10.155861 11.168190 6.720851 7.851110 24 C 6.289413 9.259447 9.885560 5.574947 7.018976 25 C 4.972216 7.942550 8.962401 4.444245 6.008581 26 C 5.246391 2.379040 3.625400 2.349874 2.985466 27 C 6.422606 3.629733 2.349997 2.636573 3.579841 28 C 7.600477 4.087288 1.341348 4.023446 4.591822 29 C 7.836189 3.621486 2.352047 4.934677 5.083287 30 C 6.907856 2.348018 3.611053 4.787607 4.681437 31 C 5.574323 1.357948 4.070963 3.677021 3.674485 32 H 7.894220 6.965161 6.644522 4.666828 3.118330 33 H 6.781055 3.495751 4.677346 4.140348 2.136728 34 H 4.130016 4.777801 5.740504 0.974870 3.121969 35 H 2.848166 2.255586 6.242047 3.357763 4.123417 36 H 2.454997 7.189163 10.613485 6.026132 6.747556 37 H 4.430564 8.648158 11.307941 6.523213 7.117404 38 H 6.783615 10.735997 12.612960 7.927855 8.621634 39 H 7.115490 9.712461 9.737248 5.773681 7.368259 40 H 4.905127 7.332175 7.976935 3.610797 5.543738 41 H 6.566062 4.516074 2.596993 2.234465 3.667991 42 H 8.875815 4.510978 2.592021 5.978501 6.046214 43 H 7.342791 2.557698 4.511988 5.757541 5.425977 44 H 4.143655 2.311631 6.073791 3.361120 2.076704 45 H 3.441634 3.825022 6.737492 2.746092 2.037261 46 H 4.230655 4.646087 5.553909 2.575504 5.108250 47 H 3.527784 4.386512 6.643030 3.918549 5.933085 48 H 4.645208 3.483732 4.940701 3.313823 5.221155 6 7 8 9 10 6 N 0.000000 7 N 2.265200 0.000000 8 N 4.330650 6.301490 0.000000 9 N 8.960573 10.973155 7.600216 0.000000 10 C 1.321014 1.357887 5.596381 9.656376 0.000000 11 C 2.205735 1.317777 5.570625 11.119039 2.082102 12 C 2.418186 3.591985 3.341103 9.949204 3.454991 13 C 3.273077 4.322101 2.945464 9.937082 4.223921 14 C 4.573073 5.829535 2.471305 10.008736 5.664671 15 C 5.681221 6.807816 3.162258 10.314315 6.675107 16 C 4.635455 6.351879 1.302443 8.861720 5.892175 17 C 5.879708 7.931394 2.304517 7.741134 7.198836 18 C 5.085385 7.221817 1.375616 6.838399 6.375719 19 C 8.039556 10.120443 6.474616 1.142307 8.824998 20 C 5.441374 7.672298 2.454083 5.371702 6.633007 21 C 6.308961 8.573827 3.722226 4.812175 7.463066 22 C 7.026613 9.268131 4.865963 3.489680 8.056476 23 C 6.982882 9.146174 5.077278 2.571891 7.898384 24 C 6.202479 8.299331 4.238692 3.493558 7.109959 25 C 5.383339 7.523856 2.858248 4.816066 6.437839 26 C 4.016930 4.260975 4.406951 11.269627 4.596400 27 C 4.356879 4.243245 5.177894 11.436231 4.643148 28 C 5.440260 4.803249 6.533830 12.750340 5.488630 29 C 6.145878 5.337682 7.200283 13.837517 6.209203 30 C 5.910453 5.347674 6.671446 13.709096 6.173793 31 C 4.916468 4.835299 5.336545 12.489557 5.421960 32 H 2.098685 2.148338 6.201025 9.303623 1.081123 33 H 3.233193 2.146570 6.077646 12.080447 3.142773 34 H 3.105573 4.808697 1.935023 8.087412 4.179358 35 H 5.074253 6.119713 3.319383 10.911434 6.123030 36 H 6.738010 8.823763 3.347092 7.697268 8.046512 37 H 6.656133 8.900421 4.060696 5.619815 7.849704 38 H 7.839229 10.070245 5.827574 3.467941 8.840056 39 H 6.497560 8.447800 4.882935 3.475530 7.267374 40 H 5.023965 7.029464 2.507942 5.635594 6.044029 41 H 4.117260 4.240602 4.925964 10.627177 4.386732 42 H 7.088137 6.050914 8.277496 14.838248 7.026528 43 H 6.715704 6.068372 7.429227 14.620497 6.970908 44 H 3.253157 3.987906 4.077070 10.897318 4.125719 45 H 2.493055 4.192187 2.736213 9.140737 3.735232 46 H 5.546783 6.778089 2.966768 9.571751 6.507151 47 H 6.584783 7.818981 3.475230 10.515327 7.647871 48 H 6.032665 6.808791 4.164038 11.262748 6.878977 11 12 13 14 15 11 C 0.000000 12 C 2.520976 0.000000 13 C 3.304299 1.554887 0.000000 14 C 4.747940 2.549994 1.563725 0.000000 15 C 5.799400 3.915321 2.550877 1.532788 0.000000 16 C 5.398238 2.952436 2.506464 1.501440 2.482091 17 C 7.137647 4.727184 4.784154 3.914225 4.697530 18 C 6.566989 4.326330 4.233780 3.664162 4.351711 19 C 10.178949 8.889992 8.872169 8.897842 9.234808 20 C 7.243808 5.294226 5.235870 4.919381 5.469922 21 C 8.211686 6.310622 6.466970 6.131060 6.770949 22 C 9.071589 7.390289 7.531057 7.326199 7.877919 23 C 9.071079 7.600469 7.573181 7.521852 7.909474 24 C 8.200091 6.778921 6.553281 6.575464 6.833801 25 C 7.244309 5.587253 5.302919 5.215220 5.526638 26 C 3.193401 2.500274 1.520117 2.535799 3.005746 27 C 3.502221 3.547917 2.527355 3.636162 3.698238 28 C 4.152467 4.680754 3.803558 4.791076 4.714524 29 C 4.518521 5.037427 4.344034 5.139122 5.154909 30 C 4.277469 4.361343 3.843291 4.427831 4.681072 31 C 3.629397 3.091766 2.556925 3.118292 3.633306 32 H 3.125437 4.440489 5.150525 6.561675 7.514239 33 H 1.080964 2.858944 3.494416 4.821011 5.813809 34 H 4.215500 2.626010 1.921887 2.517272 3.105409 35 H 4.912292 2.756403 2.171595 1.093859 2.160488 36 H 8.060544 5.681974 5.843358 4.953148 5.703090 37 H 8.454089 6.444184 6.749130 6.296122 7.059692 38 H 9.901949 8.242333 8.489480 8.261143 8.866261 39 H 8.454096 7.255333 6.906533 7.053960 7.167586 40 H 6.712203 5.124195 4.598435 4.585132 4.734171 41 H 3.748702 3.783338 2.716780 3.879343 3.848497 42 H 5.343448 6.081594 5.428236 6.194200 6.128993 43 H 4.971417 5.044938 4.692776 5.099645 5.393805 44 H 2.759653 1.091497 2.191755 2.837840 4.245766 45 H 3.315885 1.091676 2.183786 2.738225 4.175234 46 H 5.930773 4.199186 2.760367 2.162373 1.092021 47 H 6.775509 4.719148 3.508364 2.175918 1.093364 48 H 5.770661 4.235636 2.811540 2.171003 1.093157 16 17 18 19 20 16 C 0.000000 17 C 2.433528 0.000000 18 C 2.227077 1.371361 0.000000 19 C 7.728621 6.612591 5.696116 0.000000 20 C 3.589391 2.535755 1.466859 4.229407 0.000000 21 C 4.716404 3.035603 2.501027 3.718277 1.402023 22 C 5.971000 4.412345 3.771959 2.451976 2.423521 23 C 6.315796 5.207913 4.266554 1.429587 2.799826 24 C 5.529655 4.939650 3.758629 2.453690 2.423115 25 C 4.145949 3.757498 2.480696 3.720556 1.401785 26 C 3.851033 6.217708 5.724504 10.233753 6.720052 27 C 4.874553 7.224198 6.535024 10.466100 7.335469 28 C 6.136207 8.524727 7.894653 11.801981 8.721023 29 C 6.578392 8.974940 8.533376 12.849653 9.512379 30 C 5.862594 8.191676 7.935254 12.669757 9.052950 31 C 4.509427 6.818483 6.573246 11.428601 7.717637 32 H 6.665488 7.776169 6.864326 8.566441 6.901855 33 H 5.689238 7.581982 7.138024 11.112915 7.963060 34 H 2.466019 4.184507 3.160984 7.044596 3.747229 35 H 2.120368 4.265680 4.329835 9.787142 5.693357 36 H 3.493671 1.080807 2.212754 6.608294 2.938245 37 H 4.822167 2.751314 2.726192 4.586792 2.160728 38 H 6.863818 5.083557 4.650483 2.668526 3.409642 39 H 6.173943 5.879603 4.630942 2.671967 3.408914 40 H 3.759296 4.019340 2.676162 4.598545 2.149734 41 H 4.896411 7.126103 6.260463 9.699789 6.872496 42 H 7.647330 10.047134 9.614205 13.866861 10.585996 43 H 6.504288 8.747680 8.633820 13.563204 9.827221 44 H 3.391681 5.109694 4.977811 9.823675 6.083841 45 H 2.538252 3.849027 3.473029 8.066452 4.412874 46 H 2.756853 4.810830 4.181041 8.528798 5.062194 47 H 2.706855 4.539511 4.424665 9.428065 5.597343 48 H 3.435264 5.730403 5.403022 10.199942 6.510180 21 22 23 24 25 21 C 0.000000 22 C 1.385690 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789197 2.426629 1.401398 0.000000 25 C 2.415726 2.790546 2.412789 1.386545 0.000000 26 C 7.975712 9.012773 8.975898 7.881150 6.677583 27 C 8.646333 9.546400 9.309638 8.104997 7.031546 28 C 10.032796 10.931678 10.671290 9.446957 8.399391 29 C 10.788100 11.788144 11.655483 10.485506 9.354765 30 C 10.265884 11.368434 11.398823 10.320906 9.098390 31 C 8.907994 10.036450 10.127635 9.099516 7.843011 32 H 7.632274 8.049810 7.786824 7.060756 6.589230 33 H 8.967351 9.910068 9.957159 9.059606 8.023962 34 H 5.058846 5.944273 5.794766 4.690943 3.511517 35 H 6.794663 8.062247 8.387800 7.527989 6.154120 36 H 2.941724 4.260859 5.275830 5.281072 4.282224 37 H 1.085937 2.137096 3.392518 3.874808 3.403111 38 H 2.151545 1.085299 2.155801 3.407526 3.875770 39 H 3.874484 3.407842 2.155227 1.085322 2.151502 40 H 3.396155 3.875291 3.398799 2.147659 1.084792 41 H 8.199605 8.983427 8.614878 7.359750 6.389795 42 H 11.867233 12.855066 12.693702 11.504465 10.396771 43 H 10.993911 12.149343 12.263352 11.231112 9.975150 44 H 7.023267 8.179049 8.507091 7.749696 6.521876 45 H 5.323412 6.430293 6.755385 6.062555 4.876620 46 H 6.428222 7.405431 7.266721 6.095433 4.868882 47 H 6.815933 7.961299 8.088931 7.099581 5.789595 48 H 7.825238 8.917499 8.898636 7.771899 6.495445 26 27 28 29 30 26 C 0.000000 27 C 1.394438 0.000000 28 C 2.409860 1.387972 0.000000 29 C 2.824724 2.430123 1.388414 0.000000 30 C 2.443738 2.789183 2.387849 1.391757 0.000000 31 C 1.396327 2.383401 2.729632 2.396942 1.386206 32 H 5.573482 5.487698 6.305960 7.116387 7.183466 33 H 2.987860 3.372479 3.745508 3.803023 3.454950 34 H 3.193835 3.607817 4.995271 5.875793 5.633328 35 H 2.758059 4.046783 5.009496 5.058566 4.097237 36 H 7.271665 8.299350 9.595261 10.015348 9.187482 37 H 8.267815 9.079671 10.451912 11.092018 10.445141 38 H 9.985546 10.561847 11.947445 12.774753 12.311053 39 H 8.116204 8.155392 9.443300 10.575081 10.552211 40 H 5.872235 6.115343 7.461778 8.464084 8.295988 41 H 2.145103 1.082990 2.151086 3.407631 3.872052 42 H 3.909130 3.405647 2.147495 1.084667 2.166726 43 H 3.411424 3.873662 3.386643 2.167079 1.085048 44 H 2.710661 3.936272 4.859865 4.908984 3.989157 45 H 3.451489 4.468281 5.684024 6.098333 5.398769 46 H 3.328619 3.691837 4.800418 5.505531 5.268788 47 H 4.015109 4.759435 5.697566 6.021786 5.451646 48 H 2.667920 3.215089 3.983642 4.303419 3.905564 31 32 33 34 35 31 C 0.000000 32 H 6.465038 0.000000 33 H 3.022661 4.157400 0.000000 34 H 4.431387 4.802473 4.800106 0.000000 35 H 2.815611 7.094881 4.787402 3.515624 0.000000 36 H 7.816483 8.570149 8.516028 5.221541 5.213244 37 H 9.064862 8.086910 9.151219 5.582334 6.806489 38 H 10.965256 8.786424 10.749023 6.963542 8.935693 39 H 9.407816 7.129834 9.329977 4.989558 8.068094 40 H 7.097549 6.271701 7.441747 2.750013 5.605411 41 H 3.370408 5.085717 3.909289 3.164102 4.530641 42 H 3.392307 7.889168 4.564871 6.930093 6.069361 43 H 2.136293 8.000125 4.032568 6.554505 4.565937 44 H 2.767046 5.160101 2.734043 3.625343 2.601569 45 H 4.082678 4.580306 3.813482 2.538817 3.035947 46 H 4.263292 7.236141 6.098578 2.667251 3.062609 47 H 4.444274 8.480399 6.764409 3.925779 2.526240 48 H 3.091137 7.763595 5.616631 3.760880 2.483327 36 37 38 39 40 36 H 0.000000 37 H 2.333211 0.000000 38 H 4.731812 2.467899 0.000000 39 H 6.294642 4.960036 4.299974 0.000000 40 H 4.745139 4.296783 4.960536 2.483409 0.000000 41 H 8.201129 8.744707 10.019723 7.308474 5.432674 42 H 11.083985 12.176564 13.845750 11.552619 9.486815 43 H 9.694273 11.089117 13.060810 11.514832 9.213305 44 H 5.998410 7.016777 8.978263 8.279322 6.097318 45 H 4.749599 5.399770 7.239032 6.656725 4.592366 46 H 5.827178 6.875251 8.439161 6.313611 3.968389 47 H 5.439393 7.021730 8.906050 7.502311 5.100502 48 H 6.735443 8.116964 9.916280 8.027401 5.638704 41 42 43 44 45 41 H 0.000000 42 H 4.292201 0.000000 43 H 4.956563 2.528134 0.000000 44 H 4.422195 5.903607 4.471361 0.000000 45 H 4.543765 7.152990 6.046832 1.775789 0.000000 46 H 3.531213 6.472525 6.103704 4.763693 4.385312 47 H 4.927500 6.948769 6.032789 4.946332 4.831916 48 H 3.569617 5.211387 4.606472 4.431877 4.733805 46 47 48 46 H 0.000000 47 H 1.777562 0.000000 48 H 1.772227 1.774899 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344717 0.0740275 0.0661371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8376667911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7833185100 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000485 0.000164 -0.000251 Rot= 1.000000 0.000003 0.000015 0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156574 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004752 -0.000001395 -0.000030955 2 9 0.000003618 0.000003001 -0.000003233 3 9 0.000003816 -0.000006386 -0.000006560 4 8 0.000015258 0.000019680 -0.000014765 5 7 0.000000489 0.000006049 0.000009609 6 7 -0.000005467 0.000015495 0.000004417 7 7 0.000009445 -0.000007498 -0.000008240 8 7 -0.000004773 0.000007038 0.000002915 9 7 0.035443166 -0.020927956 0.031728110 10 6 -0.000002809 -0.000002704 -0.000004877 11 6 -0.000003856 0.000000314 0.000007881 12 6 -0.000002793 -0.000015070 -0.000010625 13 6 -0.000001338 -0.000043137 0.000001241 14 6 0.000035066 0.000024174 -0.000005758 15 6 -0.000000684 -0.000014741 0.000018406 16 6 -0.000041163 0.000023387 0.000002843 17 6 0.000030962 -0.000000212 -0.000002624 18 6 -0.000040087 -0.000004709 -0.000014879 19 6 -0.034484454 0.020373870 -0.030874808 20 6 0.000083180 -0.000058078 0.000088579 21 6 -0.000073471 0.000063360 -0.000151890 22 6 0.000456417 -0.000222069 -0.000207504 23 6 -0.001132409 0.000665792 -0.001016320 24 6 -0.000081617 0.000002676 0.000547460 25 6 -0.000151361 0.000065365 -0.000052799 26 6 0.000006105 0.000031635 0.000012344 27 6 -0.000000385 0.000000349 -0.000000568 28 6 -0.000004225 0.000006282 0.000005841 29 6 -0.000004490 -0.000013183 -0.000005700 30 6 0.000002985 0.000006073 0.000002727 31 6 0.000002776 0.000008543 0.000004787 32 1 -0.000000147 -0.000001195 -0.000000500 33 1 -0.000005769 0.000010473 0.000009222 34 1 -0.000012218 -0.000013830 0.000010235 35 1 -0.000004808 -0.000013706 -0.000013609 36 1 0.000002930 -0.000000589 -0.000003941 37 1 -0.000013210 0.000007183 -0.000014088 38 1 -0.000013746 -0.000002682 0.000017806 39 1 0.000016901 0.000000497 -0.000013452 40 1 -0.000010546 0.000013771 -0.000005712 41 1 -0.000003275 -0.000005515 -0.000000565 42 1 0.000001193 0.000001126 0.000000226 43 1 -0.000000172 -0.000000891 -0.000000670 44 1 -0.000004167 -0.000005120 0.000001883 45 1 0.000000536 -0.000000079 -0.000000766 46 1 0.000001531 0.000000558 -0.000001069 47 1 -0.000003583 0.000005881 -0.000005646 48 1 -0.000004602 -0.000001827 -0.000004409 ------------------------------------------------------------------- Cartesian Forces: Max 0.035443166 RMS 0.006044890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970022 RMS 0.003224484 Search for a local minimum. Step number 52 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313660 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64692 -0.00000 0.00000 -0.00000 -0.00000 2.64692 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49024 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59954 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93831 -0.00000 0.00000 -0.00000 -0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95501 -0.00001 0.00000 -0.00001 -0.00001 2.95500 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87261 R23 2.89655 0.00000 0.00000 0.00000 0.00000 2.89655 R24 2.83731 -0.00000 0.00000 -0.00000 -0.00000 2.83731 R25 2.06709 -0.00000 0.00000 -0.00000 -0.00000 2.06709 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.59150 -0.00002 0.00000 -0.00001 -0.00001 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04243 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61858 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00040 0.00000 -0.00038 -0.00038 2.64788 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56262 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86095 -0.00001 0.00000 -0.00001 -0.00001 1.86094 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26126 -0.00000 0.00000 -0.00000 -0.00000 2.26125 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96348 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14364 A14 2.21140 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94119 -0.00000 0.00000 -0.00000 -0.00000 1.94119 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A19 1.91935 -0.00001 0.00000 -0.00001 -0.00001 1.91935 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92156 -0.00000 0.00000 -0.00000 -0.00000 1.92155 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86853 0.00000 0.00000 0.00000 0.00000 1.86853 A24 1.91470 0.00000 0.00000 0.00000 0.00000 1.91470 A25 1.89881 0.00000 0.00000 0.00000 0.00000 1.89881 A26 1.93069 -0.00000 0.00000 -0.00000 -0.00000 1.93069 A27 1.93606 0.00000 0.00000 0.00000 0.00000 1.93606 A28 1.91461 -0.00001 0.00000 -0.00000 -0.00000 1.91460 A29 1.89016 0.00001 0.00000 0.00001 0.00001 1.89017 A30 1.91588 -0.00000 0.00000 -0.00000 -0.00000 1.91588 A31 1.91189 -0.00001 0.00000 -0.00001 -0.00001 1.91188 A32 1.89460 -0.00000 0.00000 -0.00000 -0.00000 1.89460 A33 1.91635 0.00000 0.00000 0.00000 0.00000 1.91635 A34 1.93366 -0.00001 0.00000 -0.00000 -0.00000 1.93366 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89179 0.00000 0.00000 0.00000 0.00000 1.89179 A38 1.89427 -0.00000 0.00000 -0.00000 -0.00000 1.89427 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92684 0.00002 0.00000 0.00002 0.00002 1.92685 A43 2.11223 -0.00001 0.00000 -0.00001 -0.00001 2.11222 A44 2.24368 -0.00001 0.00000 -0.00001 -0.00001 2.24367 A45 1.99062 -0.00002 0.00000 -0.00002 -0.00002 1.99060 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20928 0.00001 0.00000 0.00001 0.00001 2.20930 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08906 0.00005 0.00000 0.00005 0.00005 2.08910 A50 2.07678 -0.00009 0.00000 -0.00009 -0.00009 2.07669 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A53 2.08026 0.00003 0.00000 0.00003 0.00003 2.08029 A54 2.09090 0.00009 0.00000 0.00009 0.00009 2.09099 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09715 0.00002 0.00000 0.00002 0.00002 2.09717 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10351 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10642 -0.00003 0.00000 -0.00003 -0.00003 2.10640 A64 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A65 2.09787 0.00003 0.00000 0.00003 0.00003 2.09790 A66 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13980 0.00000 0.00000 0.00000 0.00000 3.13981 A85 3.14479 -0.00001 0.00000 -0.00001 -0.00001 3.14478 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D2 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10390 -0.00001 0.00000 -0.00001 -0.00001 -3.10391 D5 1.19148 0.00001 0.00000 0.00001 0.00001 1.19149 D6 -0.92649 0.00001 0.00000 0.00001 0.00001 -0.92648 D7 -3.03035 0.00001 0.00000 0.00001 0.00001 -3.03034 D8 0.01239 -0.00001 0.00000 -0.00001 -0.00001 0.01238 D9 3.04896 -0.00001 0.00000 -0.00001 -0.00001 3.04895 D10 -0.01522 0.00001 0.00000 0.00001 0.00001 -0.01521 D11 3.12902 0.00001 0.00000 0.00001 0.00001 3.12903 D12 -3.03921 0.00002 0.00000 0.00001 0.00001 -3.03920 D13 0.10503 0.00001 0.00000 0.00001 0.00001 0.10505 D14 -1.58905 0.00001 0.00000 0.00001 0.00001 -1.58904 D15 2.55401 0.00001 0.00000 0.00001 0.00001 2.55401 D16 0.50176 0.00001 0.00000 0.00001 0.00001 0.50176 D17 1.42422 0.00001 0.00000 0.00001 0.00001 1.42422 D18 -0.71591 0.00000 0.00000 0.00000 0.00000 -0.71590 D19 -2.76816 0.00000 0.00000 0.00000 0.00000 -2.76816 D20 -0.00609 0.00001 0.00000 0.00001 0.00001 -0.00609 D21 3.12776 0.00001 0.00000 0.00001 0.00001 3.12777 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01051 -0.00001 0.00000 -0.00001 -0.00001 0.01050 D25 -3.13387 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D26 -0.00692 -0.00000 0.00000 -0.00000 -0.00000 -0.00692 D27 3.13157 -0.00000 0.00000 -0.00000 -0.00000 3.13157 D28 0.01383 0.00001 0.00000 0.00001 0.00001 0.01383 D29 -3.14157 0.00002 0.00000 0.00002 0.00002 -3.14155 D30 0.88107 0.00001 0.00000 0.00001 0.00001 0.88108 D31 3.00750 0.00000 0.00000 0.00000 0.00000 3.00751 D32 -1.16151 0.00000 0.00000 0.00000 0.00000 -1.16151 D33 3.01098 0.00001 0.00000 0.00001 0.00001 3.01099 D34 -1.14577 0.00000 0.00000 0.00000 0.00000 -1.14576 D35 0.96840 0.00000 0.00000 0.00000 0.00000 0.96841 D36 -1.17309 0.00001 0.00000 0.00001 0.00001 -1.17308 D37 0.95335 0.00000 0.00000 0.00000 0.00000 0.95335 D38 3.06752 0.00000 0.00000 0.00000 0.00000 3.06752 D39 -1.02106 0.00001 0.00000 0.00001 0.00001 -1.02105 D40 1.09846 0.00001 0.00000 0.00001 0.00001 1.09847 D41 -3.11971 0.00001 0.00000 0.00001 0.00001 -3.11970 D42 3.14010 0.00001 0.00000 0.00001 0.00001 3.14011 D43 -1.02357 0.00001 0.00000 0.00001 0.00001 -1.02355 D44 1.04145 0.00002 0.00000 0.00002 0.00002 1.04146 D45 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D46 -3.11841 0.00001 0.00000 0.00001 0.00001 -3.11840 D47 -1.05339 0.00001 0.00000 0.00001 0.00001 -1.05338 D48 -0.05106 0.00002 0.00000 0.00002 0.00002 -0.05104 D49 3.13848 0.00001 0.00000 0.00001 0.00001 3.13850 D50 2.02506 0.00002 0.00000 0.00002 0.00002 2.02508 D51 -1.06858 0.00001 0.00000 0.00001 0.00001 -1.06857 D52 -2.15379 0.00003 0.00000 0.00002 0.00002 -2.15377 D53 1.03575 0.00002 0.00000 0.00002 0.00002 1.03577 D54 0.99789 -0.00001 0.00000 -0.00001 -0.00001 0.99789 D55 3.09704 -0.00000 0.00000 -0.00000 -0.00000 3.09703 D56 -1.08703 -0.00001 0.00000 -0.00001 -0.00001 -1.08704 D57 -1.12088 -0.00000 0.00000 -0.00000 -0.00000 -1.12088 D58 0.97826 0.00000 0.00000 0.00000 0.00000 0.97826 D59 3.07738 -0.00000 0.00000 -0.00000 -0.00000 3.07737 D60 3.08357 0.00001 0.00000 0.00001 0.00001 3.08358 D61 -1.10047 0.00001 0.00000 0.00001 0.00001 -1.10046 D62 0.99865 0.00000 0.00000 0.00000 0.00000 0.99865 D63 2.33291 0.00002 0.00000 0.00002 0.00002 2.33294 D64 -0.80529 0.00002 0.00000 0.00002 0.00002 -0.80526 D65 -1.81867 0.00002 0.00000 0.00002 0.00002 -1.81865 D66 1.32632 0.00002 0.00000 0.00002 0.00002 1.32634 D67 0.27065 0.00001 0.00000 0.00001 0.00001 0.27066 D68 -2.86754 0.00001 0.00000 0.00001 0.00001 -2.86754 D69 -0.01424 -0.00001 0.00000 -0.00001 -0.00001 -0.01424 D70 -3.14085 -0.00002 0.00000 -0.00002 -0.00002 -3.14087 D71 3.09532 0.00000 0.00000 0.00000 0.00000 3.09533 D72 -0.03129 -0.00001 0.00000 -0.00001 -0.00001 -0.03130 D73 2.84423 0.00000 0.00000 0.00000 0.00000 2.84423 D74 -0.29742 0.00001 0.00000 0.00001 0.00001 -0.29741 D75 -0.31306 0.00001 0.00000 0.00001 0.00001 -0.31305 D76 2.82848 0.00003 0.00000 0.00003 0.00003 2.82850 D77 3.12784 0.00001 0.00000 0.00001 0.00001 3.12785 D78 -0.03786 0.00001 0.00000 0.00001 0.00001 -0.03785 D79 -0.01369 -0.00000 0.00000 -0.00000 -0.00000 -0.01369 D80 3.10379 -0.00000 0.00000 -0.00000 -0.00000 3.10379 D81 -3.13094 -0.00002 0.00000 -0.00002 -0.00002 -3.13095 D82 0.00380 -0.00000 0.00000 -0.00000 -0.00000 0.00379 D83 0.01060 -0.00001 0.00000 -0.00001 -0.00001 0.01059 D84 -3.13785 0.00001 0.00000 0.00001 0.00001 -3.13785 D85 0.00676 0.00001 0.00000 0.00001 0.00001 0.00677 D86 3.13713 0.00000 0.00000 0.00000 0.00000 3.13714 D87 -3.11092 0.00001 0.00000 0.00001 0.00001 -3.11091 D88 0.01945 0.00000 0.00000 0.00000 0.00000 0.01946 D89 -3.14153 -0.00001 0.00000 -0.00001 -0.00001 -3.14155 D90 0.00339 -0.00001 0.00000 -0.00001 -0.00001 0.00339 D91 0.01117 -0.00001 0.00000 -0.00001 -0.00001 0.01116 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00644 -0.00000 0.00000 -0.00000 -0.00000 -0.00644 D96 3.13738 -0.00000 0.00000 -0.00000 -0.00000 3.13737 D97 -0.00064 0.00001 0.00000 0.00001 0.00001 -0.00063 D98 -3.13530 -0.00001 0.00000 -0.00001 -0.00001 -3.13531 D99 3.13871 0.00001 0.00000 0.00001 0.00001 3.13872 D100 0.00405 -0.00000 0.00000 -0.00000 -0.00000 0.00405 D101 -3.09676 -0.00002 0.00000 -0.00002 -0.00002 -3.09677 D102 0.02967 -0.00000 0.00000 -0.00000 -0.00000 0.02967 D103 -0.00071 -0.00001 0.00000 -0.00001 -0.00001 -0.00072 D104 3.12572 0.00001 0.00000 0.00001 0.00001 3.12573 D105 -0.03573 0.00001 0.00000 0.00001 0.00001 -0.03572 D106 3.09398 0.00001 0.00000 0.00001 0.00001 3.09399 D107 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D108 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D109 3.14114 0.00001 0.00000 0.00001 0.00001 3.14115 D110 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D111 0.01488 -0.00000 0.00000 -0.00000 -0.00000 0.01488 D112 -3.12408 -0.00001 0.00000 -0.00001 -0.00001 -3.12409 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00127 -0.00001 0.00000 -0.00001 -0.00001 -0.00127 D115 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D116 3.13769 0.00000 0.00000 0.00000 0.00000 3.13769 D117 0.00022 -0.00001 0.00000 -0.00001 -0.00001 0.00021 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13935 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D120 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D121 3.13114 0.00001 0.00000 0.00000 0.00000 3.13115 D122 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D123 -0.01014 -0.00000 0.00000 -0.00000 -0.00000 -0.01014 D124 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033069 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.209371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995994 7.967151 6.679079 2 9 0 -2.066024 10.759137 2.808121 3 9 0 2.433647 9.547851 0.023204 4 8 0 1.047377 8.401811 4.457846 5 7 0 1.085544 11.119500 5.115957 6 7 0 2.047034 10.821223 6.013464 7 7 0 2.791362 12.361076 4.528216 8 7 0 -0.521948 7.364816 6.469252 9 7 0 3.814114 4.320723 11.956042 10 6 0 3.043667 11.593725 5.619714 11 6 0 1.550532 12.027952 4.235111 12 6 0 -0.158811 10.398455 5.117269 13 6 0 -0.094268 9.162729 4.175735 14 6 0 -1.385816 8.298685 4.350534 15 6 0 -1.352374 7.072018 3.432051 16 6 0 -1.510891 7.859063 5.780712 17 6 0 -2.200760 7.300843 8.046655 18 6 0 -0.883813 7.049490 7.758419 19 6 0 3.017132 4.791469 11.242436 20 6 0 0.117057 6.480947 8.667698 21 6 0 -0.081829 6.470113 10.055426 22 6 0 0.864048 5.915444 10.902779 23 6 0 2.038681 5.364870 10.370887 24 6 0 2.252758 5.381526 8.986242 25 6 0 1.298511 5.935632 8.146545 26 6 0 0.035856 9.646758 2.740625 27 6 0 1.182565 9.354321 2.003064 28 6 0 1.320766 9.843073 0.711364 29 6 0 0.346758 10.629237 0.110577 30 6 0 -0.802441 10.928516 0.836362 31 6 0 -0.937337 10.436751 2.125369 32 1 0 3.987968 11.608434 6.145935 33 1 0 0.955766 12.408002 3.416394 34 1 0 0.910712 8.010501 5.340222 35 1 0 -2.250902 8.919629 4.100374 36 1 0 -2.738369 7.107130 8.964038 37 1 0 -0.974602 6.919526 10.479987 38 1 0 0.709194 5.912211 11.976979 39 1 0 3.165380 4.957649 8.579553 40 1 0 1.456072 5.946126 7.073306 41 1 0 1.966129 8.756650 2.452158 42 1 0 0.492102 10.995958 -0.899816 43 1 0 -1.596308 11.538300 0.417710 44 1 0 -0.969230 11.066302 4.819667 45 1 0 -0.328000 10.074892 6.146073 46 1 0 -0.458371 6.479785 3.638274 47 1 0 -2.234915 6.445855 3.588527 48 1 0 -1.327086 7.381157 2.383819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862544 0.000000 3 F 8.733858 5.428629 0.000000 4 O 4.633751 4.239321 4.785521 0.000000 5 N 5.388840 3.922799 5.497600 2.796498 0.000000 6 N 5.832743 5.214914 6.136299 3.045130 1.348685 7 N 7.578012 5.396215 5.323282 4.326918 2.190152 8 N 2.554944 5.225846 7.419752 2.753886 4.302684 9 N 9.355231 12.637787 13.100427 8.974021 10.022735 10 C 7.124030 5.891565 5.989879 3.939978 2.076754 11 C 6.567647 4.089703 4.966986 3.667653 1.348106 12 C 4.049703 3.016574 5.778743 2.424111 1.438168 13 C 4.014492 2.882136 4.876699 1.400691 2.470815 14 C 2.850388 2.982540 5.905463 2.437740 3.827596 15 C 3.747791 3.807024 5.664269 2.929062 5.016083 16 C 1.739044 4.189857 7.180549 2.930748 4.220643 17 C 1.716574 6.278550 9.534282 4.964078 5.828458 18 C 2.543302 6.297980 8.779573 4.056112 5.236979 19 C 8.189436 11.514739 12.199787 7.933799 9.017137 20 C 3.981770 7.576502 9.460431 4.719964 5.921908 21 C 4.704593 8.651947 10.790995 6.028222 6.883161 22 C 6.078574 9.877761 11.576838 6.910339 7.785793 23 C 6.763820 10.155892 11.168164 6.720844 7.851021 24 C 6.289504 9.259576 9.885699 5.575072 7.018963 25 C 4.972253 7.942610 8.962440 4.444277 6.008519 26 C 5.246390 2.379043 3.625405 2.349876 2.985467 27 C 6.422593 3.629732 2.350002 2.636571 3.579857 28 C 7.600468 4.087287 1.341352 4.023444 4.591845 29 C 7.836192 3.621483 2.352049 4.934678 5.083306 30 C 6.907872 2.348014 3.611055 4.787610 4.681442 31 C 5.574340 1.357947 4.070967 3.677026 3.674481 32 H 7.894232 6.965136 6.644528 4.666814 3.118329 33 H 6.781052 3.495707 4.677428 4.140360 2.136725 34 H 4.129983 4.777812 5.740511 0.974878 3.121977 35 H 2.848174 2.255634 6.242033 3.357762 4.123435 36 H 2.455004 7.189194 10.613453 6.026096 6.747529 37 H 4.430626 8.648199 11.307898 6.523170 7.117359 38 H 6.783726 10.736037 12.612865 7.927789 8.621550 39 H 7.115576 9.712583 9.737377 5.773790 7.368217 40 H 4.905185 7.332259 7.976967 3.610823 5.543672 41 H 6.566035 4.516074 2.596997 2.234457 3.668012 42 H 8.875817 4.510975 2.592022 5.978502 6.046236 43 H 7.342817 2.557693 4.511990 5.757545 5.425979 44 H 4.143660 2.311629 6.073823 3.361120 2.076707 45 H 3.441635 3.825028 6.737507 2.746083 2.037266 46 H 4.230636 4.646134 5.553875 2.575492 5.108246 47 H 3.527760 4.386565 6.642994 3.918535 5.933081 48 H 4.645201 3.483792 4.940666 3.313819 5.221166 6 7 8 9 10 6 N 0.000000 7 N 2.265200 0.000000 8 N 4.330607 6.301449 0.000000 9 N 8.982945 10.993903 7.627109 0.000000 10 C 1.321013 1.357886 5.596338 9.676735 0.000000 11 C 2.205731 1.317779 5.570584 11.141721 2.082098 12 C 2.418191 3.591989 3.341062 9.974556 3.454995 13 C 3.273076 4.322098 2.945441 9.962612 4.223915 14 C 4.573072 5.829529 2.471305 10.035298 5.664665 15 C 5.681215 6.807809 3.162266 10.340244 6.675094 16 C 4.635450 6.351870 1.302450 8.888769 5.892167 17 C 5.879685 7.931372 2.304496 7.768084 7.198812 18 C 5.085342 7.221777 1.375619 6.865619 6.375675 19 C 8.039974 10.120804 6.475375 1.168766 8.825327 20 C 5.441301 7.672231 2.454122 5.398889 6.632929 21 C 6.308857 8.573723 3.722209 4.838449 7.462953 22 C 7.026488 9.267997 4.865986 3.515023 8.056326 23 C 6.982764 9.146050 5.077338 2.599061 7.898245 24 C 6.202422 8.299290 4.238829 3.518927 7.109885 25 C 5.383244 7.523778 2.858312 4.842361 6.437737 26 C 4.016924 4.260964 4.406934 11.294503 4.596386 27 C 4.356881 4.243253 5.177869 11.459665 4.643144 28 C 5.440267 4.803265 6.533806 12.773250 5.488631 29 C 6.145882 5.337686 7.200267 13.861275 6.209199 30 C 5.910449 5.347657 6.671439 13.734001 6.173776 31 C 4.916459 4.835276 5.336540 12.514960 5.421940 32 H 2.098684 2.148336 6.200981 9.321926 1.081123 33 H 3.233188 2.146570 6.077607 12.103711 3.142769 34 H 3.105582 4.808712 1.934975 8.112538 4.179368 35 H 5.074271 6.119725 3.319385 10.938276 6.123043 36 H 6.737986 8.823740 3.347070 7.723418 8.046489 37 H 6.656077 8.900367 4.060686 5.644848 7.849642 38 H 7.839116 10.070122 5.827592 3.489097 8.839920 39 H 6.497462 8.447719 4.883053 3.496742 7.267253 40 H 5.023850 7.029371 2.508011 5.660690 6.043903 41 H 4.117269 4.240627 4.925928 10.649709 4.386741 42 H 7.088144 6.050924 8.277479 14.861616 7.026528 43 H 6.715698 6.068349 7.429225 14.645790 6.970888 44 H 3.253162 3.987911 4.077032 10.922960 4.125723 45 H 2.493067 4.192197 2.736160 9.166422 3.735244 46 H 5.546771 6.778079 2.966776 9.596924 6.507132 47 H 6.584774 7.818972 3.475245 10.541454 7.647857 48 H 6.032666 6.808792 4.164046 11.288297 6.878970 11 12 13 14 15 11 C 0.000000 12 C 2.520976 0.000000 13 C 3.304300 1.554886 0.000000 14 C 4.747936 2.549992 1.563720 0.000000 15 C 5.799401 3.915320 2.550876 1.532788 0.000000 16 C 5.398225 2.952421 2.506455 1.501440 2.482091 17 C 7.137621 4.727162 4.784135 3.914222 4.697519 18 C 6.566949 4.326299 4.233767 3.664175 4.351725 19 C 10.179401 8.890589 8.872823 8.898586 9.235562 20 C 7.243752 5.294196 5.235870 4.919421 5.469972 21 C 8.211592 6.310562 6.466923 6.131056 6.770942 22 C 9.071484 7.390247 7.531026 7.326230 7.877942 23 C 9.070981 7.600424 7.573184 7.521908 7.909555 24 C 8.200082 6.778952 6.553396 6.575624 6.834016 25 C 7.244252 5.587225 5.302953 5.215298 5.526755 26 C 3.193402 2.500276 1.520118 2.535795 3.005751 27 C 3.502247 3.547926 2.527352 3.636146 3.698219 28 C 4.152503 4.680769 3.803558 4.791061 4.714505 29 C 4.518546 5.037443 4.344038 5.139116 5.154905 30 C 4.277469 4.361352 3.843297 4.427837 4.681090 31 C 3.629384 3.091769 2.556932 3.118304 3.633332 32 H 3.125434 4.440493 5.150516 6.561665 7.514219 33 H 1.080964 2.858939 3.494419 4.821006 5.813818 34 H 4.215514 2.626007 1.921886 2.517254 3.105386 35 H 4.912304 2.756419 2.171600 1.093859 2.160480 36 H 8.060516 5.681951 5.843338 4.953143 5.703077 37 H 8.454041 6.444161 6.749114 6.296140 7.059700 38 H 9.901852 8.242296 8.489454 8.261174 8.866285 39 H 8.454058 7.255345 6.906636 7.054113 7.167805 40 H 6.712144 5.124174 4.598478 4.585231 4.734314 41 H 3.748741 3.783346 2.716773 3.879316 3.848459 42 H 5.343479 6.081613 5.428240 6.194193 6.128986 43 H 4.971409 5.044948 4.692783 5.099658 5.393832 44 H 2.759652 1.091497 2.191757 2.837840 4.245772 45 H 3.315887 1.091676 2.183782 2.738220 4.175225 46 H 5.930773 4.199184 2.760367 2.162375 1.092021 47 H 6.775507 4.719143 3.508359 2.175914 1.093363 48 H 5.770673 4.235647 2.811548 2.171007 1.093159 16 17 18 19 20 16 C 0.000000 17 C 2.433521 0.000000 18 C 2.227096 1.371353 0.000000 19 C 7.729395 6.613348 5.696877 0.000000 20 C 3.589443 2.535784 1.466891 4.230136 0.000000 21 C 4.716415 3.035645 2.501019 3.718925 1.401949 22 C 5.971060 4.412462 3.772013 2.452439 2.423505 23 C 6.315866 5.207966 4.266603 1.430298 2.799843 24 C 5.529798 4.939679 3.758687 2.454149 2.423100 25 C 4.146021 3.757483 2.480697 3.721198 1.401714 26 C 3.851027 6.217694 5.724495 10.234385 6.720055 27 C 4.874539 7.224171 6.535003 10.466673 7.335456 28 C 6.136193 8.524703 7.894634 11.802535 8.721012 29 C 6.578386 8.974931 8.533368 12.850242 9.512381 30 C 5.862598 8.191681 7.935259 12.670394 9.052965 31 C 4.509432 6.818489 6.573253 11.429259 7.717655 32 H 6.665480 7.776145 6.864279 8.566672 6.901765 33 H 5.689222 7.581955 7.137988 11.113404 7.963014 34 H 2.465994 4.184453 3.160939 7.045233 3.747201 35 H 2.120367 4.265691 4.329856 9.787898 5.693404 36 H 3.493661 1.080805 2.212740 6.609023 2.938262 37 H 4.822190 2.751358 2.726182 4.587363 2.160663 38 H 6.863872 5.083658 4.650519 2.668744 3.409608 39 H 6.174077 5.879626 4.630985 2.672179 3.408882 40 H 3.759387 4.019339 2.676163 4.599108 2.149669 41 H 4.896387 7.126060 6.260428 9.700322 6.872468 42 H 7.647324 10.047125 9.614197 13.867435 10.585996 43 H 6.504296 8.747697 8.633832 13.563858 9.827244 44 H 3.391665 5.109677 4.977784 9.824285 6.083818 45 H 2.538232 3.848998 3.472988 8.067055 4.412834 46 H 2.756855 4.810809 4.181048 8.529527 5.062236 47 H 2.706851 4.539502 4.424687 9.428856 5.597409 48 H 3.435267 5.730398 5.403037 10.200677 6.510227 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788991 2.426252 1.401196 0.000000 25 C 2.415540 2.790339 2.412741 1.386619 0.000000 26 C 7.975665 9.012733 8.975900 7.881281 6.677628 27 C 8.646263 9.546321 9.309625 8.105133 7.031588 28 C 10.032727 10.931596 10.671274 9.447095 8.399434 29 C 10.788050 11.788090 11.655476 10.485644 9.354814 30 C 10.265855 11.368414 11.398829 10.321041 9.098443 31 C 8.907969 10.036441 10.127647 9.099648 7.843064 32 H 7.632150 8.049633 7.786658 7.060644 6.589105 33 H 8.967267 9.909979 9.957077 9.059622 8.023925 34 H 5.058762 5.944197 5.794762 4.691062 3.511540 35 H 6.794678 8.062305 8.387859 7.528137 6.154192 36 H 2.941789 4.261014 5.275879 5.281056 4.282184 37 H 1.085941 2.137186 3.392452 3.874606 3.402946 38 H 2.151590 1.085309 2.155608 3.407158 3.875574 39 H 3.874288 3.407474 2.155031 1.085332 2.151545 40 H 3.395989 3.875087 3.398726 2.147745 1.084794 41 H 8.199516 8.983319 8.614854 7.359882 6.389827 42 H 11.867182 12.855008 12.693692 11.504604 10.396819 43 H 10.993895 12.149342 12.263364 11.231247 9.975206 44 H 7.023219 8.179028 8.507050 7.749725 6.521851 45 H 5.323351 6.430259 6.755334 6.062554 4.876566 46 H 6.428197 7.405425 7.266801 6.095667 4.869009 47 H 6.815948 7.961356 8.089040 7.099812 5.789729 48 H 7.825229 8.917514 8.898711 7.772116 6.495561 26 27 28 29 30 26 C 0.000000 27 C 1.394438 0.000000 28 C 2.409861 1.387972 0.000000 29 C 2.824726 2.430122 1.388413 0.000000 30 C 2.443740 2.789181 2.387848 1.391757 0.000000 31 C 1.396329 2.383401 2.729632 2.396943 1.386207 32 H 5.573463 5.487685 6.305951 7.116374 7.183444 33 H 2.987869 3.372522 3.745567 3.803068 3.454958 34 H 3.193840 3.607822 4.995277 5.875799 5.633335 35 H 2.758060 4.046772 5.009486 5.058565 4.097248 36 H 7.271650 8.299322 9.595237 10.015339 9.187488 37 H 8.267802 9.079637 10.451882 11.092007 10.445150 38 H 9.985513 10.561779 11.947375 12.774709 12.311040 39 H 8.116326 8.155519 9.443430 10.575212 10.552339 40 H 5.872291 6.115386 7.461823 8.464141 8.296056 41 H 2.145101 1.082990 2.151086 3.407631 3.872051 42 H 3.909132 3.405647 2.147494 1.084668 2.166726 43 H 3.411425 3.873660 3.386642 2.167079 1.085048 44 H 2.710668 3.936287 4.859889 4.909010 3.989177 45 H 3.451488 4.468283 5.684033 6.098345 5.398778 46 H 3.328627 3.691821 4.800399 5.505527 5.268805 47 H 4.015111 4.759415 5.697545 6.021781 5.451664 48 H 2.667934 3.215074 3.983623 4.303418 3.905590 31 32 33 34 35 31 C 0.000000 32 H 6.465015 0.000000 33 H 3.022650 4.157397 0.000000 34 H 4.431395 4.802479 4.800121 0.000000 35 H 2.815627 7.094892 4.787410 3.515614 0.000000 36 H 7.816488 8.570126 8.515998 5.221485 5.213253 37 H 9.064872 8.086840 9.151176 5.582277 6.806528 38 H 10.965252 8.786262 10.748940 6.963474 8.935751 39 H 9.407941 7.129663 9.329971 4.989659 8.068237 40 H 7.097619 6.271542 7.441716 2.750025 5.605506 41 H 3.370407 5.085714 3.909342 3.164104 4.530621 42 H 3.392308 7.889158 4.564923 6.930099 6.069359 43 H 2.136293 8.000100 4.032563 6.554512 4.565954 44 H 2.767056 5.160107 2.734034 3.625338 2.601590 45 H 4.082683 4.580320 3.813477 2.538802 3.035963 46 H 4.263317 7.236114 6.098588 2.667228 3.062605 47 H 4.444299 8.480379 6.764412 3.925751 2.526223 48 H 3.091174 7.763581 5.616653 3.760868 2.483323 36 37 38 39 40 36 H 0.000000 37 H 2.333275 0.000000 38 H 4.731949 2.467962 0.000000 39 H 6.294628 4.959844 4.299597 0.000000 40 H 4.745116 4.296645 4.960342 2.483466 0.000000 41 H 8.201084 8.744653 10.019627 7.308596 5.432697 42 H 11.083977 12.176553 13.845703 11.552751 9.486871 43 H 9.694291 11.089139 13.060816 11.514960 9.213380 44 H 5.998392 7.016766 8.978245 8.279334 6.097308 45 H 4.749570 5.399744 7.239002 6.656703 4.592317 46 H 5.827153 6.875239 8.439156 6.313851 3.968542 47 H 5.439381 7.021750 8.906104 7.502552 5.100666 48 H 6.735435 8.116975 9.916297 8.027625 5.638844 41 42 43 44 45 41 H 0.000000 42 H 4.292201 0.000000 43 H 4.956562 2.528134 0.000000 44 H 4.422208 5.903637 4.471380 0.000000 45 H 4.543765 7.153006 6.046843 1.775788 0.000000 46 H 3.531173 6.472517 6.103728 4.763697 4.385300 47 H 4.927461 6.948761 6.032818 4.946332 4.831902 48 H 3.569582 5.211381 4.606506 4.431897 4.733808 46 47 48 46 H 0.000000 47 H 1.777564 0.000000 48 H 1.772228 1.774898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343252 0.0739739 0.0660844 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9527196031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.8983522910 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000545 -0.000257 0.000380 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245529 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003287 -0.000017381 0.000002145 2 9 0.000000568 0.000000957 0.000001650 3 9 -0.000003858 -0.000004555 -0.000000809 4 8 0.000010315 0.000008849 -0.000000556 5 7 -0.000007654 0.000004488 0.000009030 6 7 -0.000003814 0.000009727 0.000008581 7 7 0.000001494 -0.000010800 -0.000007960 8 7 0.000002101 -0.000005171 -0.000002080 9 7 -0.009848327 0.005816175 -0.008813792 10 6 0.000000652 -0.000002891 -0.000002024 11 6 -0.000000538 0.000004902 0.000002564 12 6 0.000003176 -0.000011445 -0.000011868 13 6 0.000003176 -0.000033066 -0.000001217 14 6 0.000031856 0.000025770 -0.000007817 15 6 -0.000002618 -0.000019744 0.000020841 16 6 -0.000007787 0.000014553 0.000004258 17 6 -0.000004093 0.000012479 0.000004520 18 6 0.000012690 -0.000017587 -0.000007433 19 6 0.009585609 -0.005653209 0.008577904 20 6 -0.000035497 0.000005479 -0.000018622 21 6 0.000024590 -0.000009293 0.000042174 22 6 -0.000130732 0.000056015 0.000057302 23 6 0.000312999 -0.000186972 0.000282811 24 6 0.000028261 0.000010880 -0.000150676 25 6 0.000036027 -0.000028312 0.000014278 26 6 0.000003298 0.000031211 0.000009342 27 6 0.000000672 -0.000002174 0.000000876 28 6 0.000004414 0.000003995 0.000000898 29 6 -0.000006352 -0.000012167 -0.000004866 30 6 0.000003861 0.000005403 0.000002229 31 6 0.000005389 0.000008474 0.000002959 32 1 -0.000000384 -0.000001082 -0.000000331 33 1 -0.000005582 0.000010960 0.000008838 34 1 -0.000002907 -0.000002742 -0.000006227 35 1 -0.000004631 -0.000011344 -0.000013429 36 1 -0.000001745 0.000000779 0.000000048 37 1 0.000002842 -0.000003435 0.000003823 38 1 -0.000000696 -0.000006420 -0.000005611 39 1 -0.000001343 0.000006797 0.000004607 40 1 0.000008412 0.000004415 0.000002761 41 1 -0.000002150 -0.000004941 -0.000002154 42 1 0.000001180 0.000001072 0.000000539 43 1 0.000000031 -0.000000907 -0.000000516 44 1 -0.000004714 -0.000005385 0.000001264 45 1 0.000001720 0.000002959 0.000001476 46 1 0.000001630 0.000000627 -0.000002177 47 1 -0.000003664 0.000004240 -0.000007326 48 1 -0.000004593 -0.000000185 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848327 RMS 0.001679531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439415 RMS 0.000895919 Search for a local minimum. Step number 53 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314985 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24386 -0.00001 0.00000 -0.00002 -0.00002 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64692 0.00000 0.00000 0.00000 0.00000 2.64693 R6 1.84225 -0.00000 0.00000 -0.00001 -0.00001 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49024 -0.00000 0.00000 -0.00001 -0.00001 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46127 R14 2.59954 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93831 0.00000 0.00000 0.00000 0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87261 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89655 0.00000 0.00000 0.00001 0.00001 2.89656 R24 2.83731 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06709 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64788 0.00011 0.00000 0.00038 0.00038 2.64826 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63511 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56262 A2 1.86094 -0.00000 0.00000 -0.00001 -0.00001 1.86094 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26125 -0.00000 0.00000 -0.00000 -0.00000 2.26125 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96348 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14364 0.00000 0.00000 0.00000 0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21140 A15 1.94119 -0.00000 0.00000 -0.00001 -0.00001 1.94119 A16 1.91284 0.00000 0.00000 0.00001 0.00001 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93049 0.00000 0.00000 0.00001 0.00001 1.93050 A19 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92155 -0.00000 0.00000 -0.00001 -0.00001 1.92154 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86853 0.00000 0.00000 0.00001 0.00001 1.86853 A24 1.91470 0.00000 0.00000 0.00001 0.00001 1.91471 A25 1.89881 0.00000 0.00000 0.00001 0.00001 1.89883 A26 1.93069 -0.00001 0.00000 -0.00002 -0.00002 1.93067 A27 1.93606 0.00000 0.00000 0.00001 0.00001 1.93607 A28 1.91460 0.00001 0.00000 0.00002 0.00002 1.91462 A29 1.89017 0.00001 0.00000 0.00003 0.00003 1.89020 A30 1.91588 -0.00001 0.00000 -0.00003 -0.00003 1.91585 A31 1.91188 -0.00001 0.00000 -0.00002 -0.00002 1.91185 A32 1.89460 -0.00000 0.00000 -0.00001 -0.00001 1.89459 A33 1.91635 0.00000 0.00000 0.00001 0.00001 1.91636 A34 1.93366 -0.00000 0.00000 -0.00000 -0.00000 1.93365 A35 1.92707 -0.00000 0.00000 -0.00001 -0.00001 1.92706 A36 1.89990 0.00000 0.00000 0.00001 0.00001 1.89991 A37 1.89179 0.00000 0.00000 0.00000 0.00000 1.89180 A38 1.89427 -0.00000 0.00000 -0.00001 -0.00001 1.89425 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14719 A41 2.15486 0.00000 0.00000 0.00000 0.00000 2.15486 A42 1.92685 -0.00000 0.00000 -0.00001 -0.00001 1.92684 A43 2.11222 0.00000 0.00000 0.00000 0.00000 2.11223 A44 2.24367 0.00000 0.00000 0.00001 0.00001 2.24368 A45 1.99060 0.00001 0.00000 0.00002 0.00002 1.99062 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20930 -0.00000 0.00000 -0.00001 -0.00001 2.20929 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08910 -0.00001 0.00000 -0.00004 -0.00004 2.08906 A50 2.07669 0.00002 0.00000 0.00008 0.00008 2.07678 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09489 0.00000 0.00000 0.00001 0.00001 2.09489 A53 2.08029 -0.00001 0.00000 -0.00003 -0.00003 2.08026 A54 2.09099 -0.00003 0.00000 -0.00009 -0.00009 2.09090 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00003 -0.00003 2.09366 A58 2.09717 -0.00000 0.00000 -0.00002 -0.00002 2.09715 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10640 0.00001 0.00000 0.00003 0.00003 2.10642 A64 2.07887 0.00000 0.00000 0.00001 0.00001 2.07888 A65 2.09790 -0.00001 0.00000 -0.00003 -0.00003 2.09787 A66 2.09783 0.00000 0.00000 0.00001 0.00001 2.09783 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00001 0.00001 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13981 -0.00001 0.00000 -0.00002 -0.00002 3.13979 A85 3.14478 0.00000 0.00000 0.00001 0.00001 3.14478 D1 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D2 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D3 0.00846 0.00000 0.00000 0.00001 0.00001 0.00847 D4 -3.10391 -0.00001 0.00000 -0.00002 -0.00002 -3.10393 D5 1.19149 0.00000 0.00000 0.00001 0.00001 1.19150 D6 -0.92648 0.00000 0.00000 0.00000 0.00000 -0.92648 D7 -3.03034 0.00001 0.00000 0.00003 0.00003 -3.03032 D8 0.01238 -0.00001 0.00000 -0.00003 -0.00003 0.01234 D9 3.04895 -0.00001 0.00000 -0.00005 -0.00005 3.04890 D10 -0.01521 0.00001 0.00000 0.00004 0.00004 -0.01517 D11 3.12903 0.00001 0.00000 0.00003 0.00003 3.12906 D12 -3.03920 0.00002 0.00000 0.00005 0.00005 -3.03915 D13 0.10505 0.00001 0.00000 0.00004 0.00004 0.10509 D14 -1.58904 0.00001 0.00000 0.00004 0.00004 -1.58901 D15 2.55401 0.00001 0.00000 0.00002 0.00002 2.55404 D16 0.50176 0.00001 0.00000 0.00002 0.00002 0.50179 D17 1.42422 0.00001 0.00000 0.00002 0.00002 1.42425 D18 -0.71590 0.00000 0.00000 0.00001 0.00001 -0.71590 D19 -2.76816 0.00000 0.00000 0.00001 0.00001 -2.76815 D20 -0.00609 0.00001 0.00000 0.00002 0.00002 -0.00607 D21 3.12777 0.00001 0.00000 0.00002 0.00002 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01050 -0.00001 0.00000 -0.00002 -0.00002 0.01048 D25 -3.13387 -0.00000 0.00000 -0.00001 -0.00001 -3.13389 D26 -0.00692 -0.00000 0.00000 -0.00002 -0.00002 -0.00694 D27 3.13157 -0.00000 0.00000 -0.00001 -0.00001 3.13156 D28 0.01383 0.00001 0.00000 0.00002 0.00002 0.01386 D29 -3.14155 0.00002 0.00000 0.00006 0.00006 -3.14149 D30 0.88108 0.00000 0.00000 0.00000 0.00000 0.88108 D31 3.00751 0.00000 0.00000 0.00000 0.00000 3.00751 D32 -1.16151 -0.00000 0.00000 -0.00001 -0.00001 -1.16152 D33 3.01099 0.00000 0.00000 0.00002 0.00002 3.01101 D34 -1.14576 0.00001 0.00000 0.00002 0.00002 -1.14574 D35 0.96841 0.00000 0.00000 0.00001 0.00001 0.96841 D36 -1.17308 0.00000 0.00000 0.00001 0.00001 -1.17307 D37 0.95335 0.00000 0.00000 0.00002 0.00002 0.95337 D38 3.06752 0.00000 0.00000 0.00000 0.00000 3.06752 D39 -1.02105 0.00001 0.00000 0.00005 0.00005 -1.02100 D40 1.09847 0.00001 0.00000 0.00003 0.00003 1.09851 D41 -3.11970 0.00002 0.00000 0.00005 0.00005 -3.11964 D42 3.14011 0.00002 0.00000 0.00005 0.00005 3.14016 D43 -1.02355 0.00001 0.00000 0.00004 0.00004 -1.02351 D44 1.04146 0.00002 0.00000 0.00006 0.00006 1.04152 D45 1.04527 0.00001 0.00000 0.00004 0.00004 1.04531 D46 -3.11840 0.00001 0.00000 0.00003 0.00003 -3.11837 D47 -1.05338 0.00001 0.00000 0.00005 0.00005 -1.05333 D48 -0.05104 0.00002 0.00000 0.00007 0.00007 -0.05097 D49 3.13850 0.00001 0.00000 0.00004 0.00004 3.13854 D50 2.02508 0.00002 0.00000 0.00007 0.00007 2.02515 D51 -1.06857 0.00001 0.00000 0.00004 0.00004 -1.06853 D52 -2.15377 0.00002 0.00000 0.00008 0.00008 -2.15369 D53 1.03577 0.00001 0.00000 0.00005 0.00005 1.03582 D54 0.99789 -0.00000 0.00000 -0.00001 -0.00001 0.99788 D55 3.09703 0.00000 0.00000 0.00001 0.00001 3.09705 D56 -1.08704 -0.00000 0.00000 -0.00001 -0.00001 -1.08705 D57 -1.12088 -0.00001 0.00000 -0.00002 -0.00002 -1.12091 D58 0.97826 -0.00000 0.00000 -0.00001 -0.00001 0.97826 D59 3.07737 -0.00001 0.00000 -0.00003 -0.00003 3.07734 D60 3.08358 0.00001 0.00000 0.00002 0.00002 3.08360 D61 -1.10046 0.00001 0.00000 0.00004 0.00004 -1.10042 D62 0.99865 0.00000 0.00000 0.00002 0.00002 0.99867 D63 2.33294 0.00002 0.00000 0.00008 0.00008 2.33301 D64 -0.80526 0.00002 0.00000 0.00007 0.00007 -0.80520 D65 -1.81865 0.00002 0.00000 0.00009 0.00009 -1.81856 D66 1.32634 0.00002 0.00000 0.00008 0.00008 1.32642 D67 0.27066 0.00001 0.00000 0.00003 0.00003 0.27070 D68 -2.86754 0.00001 0.00000 0.00002 0.00002 -2.86751 D69 -0.01424 -0.00001 0.00000 -0.00002 -0.00002 -0.01426 D70 -3.14087 -0.00002 0.00000 -0.00006 -0.00006 -3.14093 D71 3.09533 0.00000 0.00000 0.00001 0.00001 3.09534 D72 -0.03130 -0.00001 0.00000 -0.00003 -0.00003 -0.03133 D73 2.84423 0.00001 0.00000 0.00002 0.00002 2.84425 D74 -0.29741 0.00002 0.00000 0.00006 0.00006 -0.29735 D75 -0.31305 0.00002 0.00000 0.00006 0.00006 -0.31298 D76 2.82850 0.00003 0.00000 0.00011 0.00011 2.82861 D77 3.12785 0.00001 0.00000 0.00003 0.00003 3.12789 D78 -0.03785 0.00001 0.00000 0.00004 0.00004 -0.03781 D79 -0.01369 -0.00000 0.00000 -0.00001 -0.00001 -0.01370 D80 3.10379 -0.00000 0.00000 -0.00001 -0.00001 3.10378 D81 -3.13095 -0.00002 0.00000 -0.00006 -0.00006 -3.13101 D82 0.00379 -0.00000 0.00000 -0.00001 -0.00001 0.00378 D83 0.01059 -0.00001 0.00000 -0.00002 -0.00002 0.01057 D84 -3.13785 0.00001 0.00000 0.00003 0.00003 -3.13782 D85 0.00677 0.00001 0.00000 0.00003 0.00003 0.00680 D86 3.13714 0.00000 0.00000 0.00001 0.00001 3.13715 D87 -3.11091 0.00001 0.00000 0.00002 0.00002 -3.11089 D88 0.01946 0.00000 0.00000 0.00001 0.00001 0.01946 D89 -3.14155 -0.00001 0.00000 -0.00003 -0.00003 -3.14158 D90 0.00339 -0.00001 0.00000 -0.00002 -0.00002 0.00337 D91 0.01116 -0.00000 0.00000 -0.00002 -0.00002 0.01115 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00644 -0.00000 0.00000 -0.00001 -0.00001 -0.00645 D96 3.13737 -0.00000 0.00000 -0.00001 -0.00001 3.13736 D97 -0.00063 0.00001 0.00000 0.00003 0.00003 -0.00061 D98 -3.13531 -0.00001 0.00000 -0.00002 -0.00002 -3.13532 D99 3.13872 0.00001 0.00000 0.00003 0.00003 3.13875 D100 0.00405 -0.00000 0.00000 -0.00001 -0.00001 0.00403 D101 -3.09677 -0.00002 0.00000 -0.00005 -0.00005 -3.09683 D102 0.02967 -0.00000 0.00000 -0.00001 -0.00001 0.02966 D103 -0.00072 -0.00001 0.00000 -0.00002 -0.00002 -0.00074 D104 3.12573 0.00001 0.00000 0.00002 0.00002 3.12575 D105 -0.03572 0.00001 0.00000 0.00004 0.00004 -0.03569 D106 3.09399 0.00001 0.00000 0.00004 0.00004 3.09403 D107 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D108 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 D109 3.14115 0.00001 0.00000 0.00003 0.00003 3.14119 D110 0.00218 0.00000 0.00000 0.00001 0.00001 0.00220 D111 0.01488 -0.00000 0.00000 -0.00001 -0.00001 0.01487 D112 -3.12409 -0.00001 0.00000 -0.00003 -0.00003 -3.12412 D113 -3.14087 -0.00000 0.00000 -0.00001 -0.00001 -3.14088 D114 -0.00127 -0.00001 0.00000 -0.00002 -0.00002 -0.00129 D115 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D116 3.13769 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00021 -0.00001 0.00000 -0.00002 -0.00002 0.00019 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13936 -0.00000 0.00000 -0.00002 -0.00002 -3.13937 D120 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D121 3.13115 0.00001 0.00000 0.00002 0.00002 3.13117 D122 0.00123 0.00000 0.00000 0.00001 0.00001 0.00124 D123 -0.01014 0.00000 0.00000 0.00000 0.00000 -0.01013 D124 -3.14005 -0.00000 0.00000 -0.00001 -0.00001 -3.14006 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032813 0.000006 NO RMS Displacement 0.003150 0.000004 NO Predicted change in Energy=-9.296288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995515 7.966526 6.679575 2 9 0 -2.065859 10.758958 2.808895 3 9 0 2.433341 9.547671 0.023223 4 8 0 1.047755 8.401554 4.458074 5 7 0 1.085898 11.119184 5.116354 6 7 0 2.047509 10.820840 6.013711 7 7 0 2.791627 12.360811 4.528479 8 7 0 -0.521407 7.364462 6.469630 9 7 0 3.796750 4.332088 11.939681 10 6 0 3.044090 11.593366 5.619876 11 6 0 1.550754 12.027727 4.235531 12 6 0 -0.158433 10.398106 5.117753 13 6 0 -0.093950 9.162446 4.176125 14 6 0 -1.385445 8.298343 4.350985 15 6 0 -1.352028 7.071698 3.432465 16 6 0 -1.510422 7.858640 5.781151 17 6 0 -2.200184 7.300242 8.047089 18 6 0 -0.883208 7.049055 7.758792 19 6 0 3.017715 4.792018 11.242232 20 6 0 0.117746 6.480655 8.668017 21 6 0 -0.081184 6.469758 10.055813 22 6 0 0.864706 5.915299 10.903164 23 6 0 2.039613 5.364935 10.371140 24 6 0 2.253732 5.381678 8.986298 25 6 0 1.299348 5.935588 8.146751 26 6 0 0.035994 9.646558 2.741028 27 6 0 1.182589 9.354133 2.003286 28 6 0 1.320589 9.842911 0.711575 29 6 0 0.346495 10.629102 0.110962 30 6 0 -0.802579 10.928390 0.836940 31 6 0 -0.937282 10.436586 2.125952 32 1 0 3.988469 11.608023 6.145957 33 1 0 0.955865 12.407861 3.416942 34 1 0 0.911184 8.010180 5.340428 35 1 0 -2.250597 8.919232 4.100905 36 1 0 -2.737743 7.106447 8.964486 37 1 0 -0.974050 6.918984 10.480365 38 1 0 0.709847 5.911996 11.977353 39 1 0 3.166436 4.958039 8.579574 40 1 0 1.456869 5.946191 7.073509 41 1 0 1.966205 8.756420 2.452233 42 1 0 0.491680 10.995842 -0.899448 43 1 0 -1.596503 11.538196 0.418431 44 1 0 -0.968912 11.065945 4.820302 45 1 0 -0.327490 10.074457 6.146552 46 1 0 -0.457989 6.479487 3.638592 47 1 0 -2.234542 6.445508 3.588984 48 1 0 -1.326842 7.380873 2.384243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862519 0.000000 3 F 8.733815 5.428627 0.000000 4 O 4.633827 4.239309 4.785534 0.000000 5 N 5.388956 3.922716 5.497749 2.796480 0.000000 6 N 5.832888 5.214832 6.136430 3.045071 1.348686 7 N 7.578124 5.396117 5.323482 4.326865 2.190148 8 N 2.554950 5.225793 7.419777 2.753940 4.302641 9 N 9.328061 12.611348 13.079111 8.949411 9.998559 10 C 7.124167 5.891471 5.990026 3.939899 2.076752 11 C 6.567744 4.089615 4.967211 3.667651 1.348107 12 C 4.049803 3.016507 5.778821 2.424105 1.438163 13 C 4.014545 2.882116 4.876699 1.400693 2.470808 14 C 2.850396 2.982554 5.905377 2.437742 3.827593 15 C 3.747731 3.807135 5.664132 2.929052 5.016085 16 C 1.739054 4.189828 7.180517 2.930795 4.220661 17 C 1.716561 6.278489 9.534302 4.964174 5.828538 18 C 2.543286 6.297898 8.779614 4.056182 5.236965 19 C 8.188668 11.513829 12.199340 7.933113 9.016170 20 C 3.981722 7.576366 9.460499 4.719999 5.921788 21 C 4.704533 8.651820 10.791165 6.028351 6.883131 22 C 6.078450 9.877572 11.577040 6.910438 7.785661 23 C 6.763760 10.155685 11.168245 6.720802 7.850715 24 C 6.289437 9.259283 9.885569 5.574840 7.018495 25 C 4.972239 7.942431 8.962410 4.444167 6.008205 26 C 5.246399 2.379039 3.625399 2.349881 2.985481 27 C 6.422592 3.629732 2.349997 2.636583 3.579937 28 C 7.600434 4.087288 1.341348 4.023457 4.591953 29 C 7.836135 3.621486 2.352046 4.934686 5.083390 30 C 6.907821 2.348019 3.611053 4.787614 4.681467 31 C 5.574316 1.357948 4.070963 3.677026 3.674466 32 H 7.894383 6.965040 6.644648 4.666711 3.118327 33 H 6.781123 3.495629 4.677708 4.140398 2.136726 34 H 4.130075 4.777784 5.740515 0.974871 3.121961 35 H 2.848173 2.255662 6.241931 3.357780 4.123484 36 H 2.454995 7.189127 10.613476 6.026196 6.747622 37 H 4.430539 8.648057 11.308056 6.523319 7.117420 38 H 6.783602 10.735837 12.613080 7.927902 8.621457 39 H 7.115521 9.712276 9.737212 5.773505 7.367648 40 H 4.905167 7.332072 7.976885 3.610635 5.543278 41 H 6.566051 4.516073 2.596995 2.234475 3.668125 42 H 8.875746 4.510979 2.592020 5.978511 6.046336 43 H 7.342750 2.557700 4.511987 5.757547 5.425987 44 H 4.143720 2.311556 6.073915 3.361121 2.076710 45 H 3.441780 3.824974 6.737570 2.746063 2.037259 46 H 4.230591 4.646237 5.553777 2.575492 5.108244 47 H 3.527652 4.386667 6.642831 3.918534 5.933079 48 H 4.645141 3.483954 4.940486 3.313801 5.221180 6 7 8 9 10 6 N 0.000000 7 N 2.265200 0.000000 8 N 4.330559 6.301409 0.000000 9 N 8.959959 10.972537 7.600213 0.000000 10 C 1.321013 1.357886 5.596291 9.655702 0.000000 11 C 2.205735 1.317775 5.570555 11.118511 2.082098 12 C 2.418186 3.591978 3.341005 9.948806 3.454985 13 C 3.273047 4.322064 2.945442 9.936936 4.223870 14 C 4.573054 5.829501 2.471305 10.008727 5.664631 15 C 5.681175 6.807778 3.162279 10.314460 6.675035 16 C 4.635471 6.351878 1.302446 8.861723 5.892178 17 C 5.879807 7.931466 2.304516 7.741151 7.198936 18 C 5.085349 7.221779 1.375617 6.838403 6.375688 19 C 8.038995 10.119892 6.474611 1.142307 8.824393 20 C 5.441189 7.672134 2.454086 5.371703 6.632833 21 C 6.308870 8.573737 3.722231 4.812168 7.462991 22 C 7.026387 9.267916 4.865965 3.489671 8.056258 23 C 6.982418 9.145736 5.077275 2.571891 7.897901 24 C 6.201878 8.298781 4.238685 3.493567 7.109327 25 C 5.382871 7.523448 2.858245 4.816072 6.437365 26 C 4.016912 4.260946 4.406941 11.269520 4.596353 27 C 4.356928 4.243314 5.177897 11.436202 4.643174 28 C 5.440349 4.803387 6.533824 12.750330 5.488713 29 C 6.145947 5.337785 7.200263 13.837458 6.209264 30 C 5.910459 5.347673 6.671419 13.708971 6.173777 31 C 4.916431 4.835239 5.336519 12.489404 5.421897 32 H 2.098683 2.148337 6.200931 9.302861 1.081123 33 H 3.233192 2.146568 6.077590 12.079976 3.142770 34 H 3.105536 4.808671 1.935036 8.087335 4.179306 35 H 5.074313 6.119747 3.319377 10.911402 6.123069 36 H 6.738132 8.823855 3.347092 7.697302 8.046642 37 H 6.656223 8.900492 4.060706 5.619801 7.849819 38 H 7.839077 10.070091 5.827578 3.467925 8.839919 39 H 6.496776 8.447064 4.882922 3.475547 7.266523 40 H 5.023369 7.028948 2.507935 5.635601 6.043419 41 H 4.117349 4.240725 4.925976 10.627195 4.386805 42 H 7.088229 6.051056 8.277473 14.838205 7.026621 43 H 6.715697 6.068351 7.429192 14.620341 6.970881 44 H 3.253167 3.987918 4.076949 10.896877 4.125733 45 H 2.493061 4.192191 2.736065 9.140268 3.735240 46 H 5.546716 6.778044 2.966813 9.571949 6.507058 47 H 6.584740 7.818941 3.475259 10.515567 7.647805 48 H 6.032633 6.808768 4.164059 11.262890 6.878914 11 12 13 14 15 11 C 0.000000 12 C 2.520972 0.000000 13 C 3.304302 1.554888 0.000000 14 C 4.747937 2.550000 1.563717 0.000000 15 C 5.799421 3.915336 2.550886 1.532793 0.000000 16 C 5.398243 2.952433 2.506474 1.501443 2.482074 17 C 7.137690 4.727210 4.784181 3.914229 4.697483 18 C 6.566941 4.326260 4.233776 3.664166 4.351713 19 C 10.178474 8.889622 8.872033 8.897832 9.234936 20 C 7.243649 5.294060 5.235830 4.919384 5.469970 21 C 8.211573 6.310493 6.466952 6.131059 6.770976 22 C 9.071371 7.390085 7.531006 7.326195 7.877976 23 C 9.070694 7.600151 7.573071 7.521846 7.909581 24 C 8.199630 6.778549 6.553136 6.575460 6.833940 25 C 7.243964 5.586951 5.302807 5.215224 5.526755 26 C 3.193431 2.500289 1.520116 2.535771 3.005760 27 C 3.502366 3.547975 2.527355 3.636095 3.698155 28 C 4.152669 4.680828 3.803559 4.790993 4.714419 29 C 4.518680 5.037487 4.344033 5.139052 5.154851 30 C 4.277515 4.361363 3.843289 4.427798 4.681102 31 C 3.629377 3.091757 2.556922 3.118286 3.633381 32 H 3.125433 4.440483 5.150458 6.561620 7.514132 33 H 1.080964 2.858939 3.494451 4.821028 5.813884 34 H 4.215511 2.625996 1.921877 2.517249 3.105350 35 H 4.912345 2.756483 2.171621 1.093860 2.160467 36 H 8.060596 5.682008 5.843387 4.953151 5.703040 37 H 8.454102 6.444154 6.749159 6.296123 7.059680 38 H 9.901773 8.242160 8.489445 8.261137 8.866304 39 H 8.453498 7.254880 6.906339 7.053950 7.167761 40 H 6.711782 5.123839 4.598279 4.585140 4.734329 41 H 3.748894 3.783414 2.716781 3.879260 3.848352 42 H 5.343634 6.081664 5.428235 6.194122 6.128918 43 H 4.971430 5.044946 4.692773 5.099625 5.393865 44 H 2.759655 1.091496 2.191764 2.837848 4.245807 45 H 3.315881 1.091676 2.183778 2.738232 4.175225 46 H 5.930797 4.199194 2.760388 2.162387 1.092020 47 H 6.775519 4.719152 3.508365 2.175916 1.093364 48 H 5.770709 4.235676 2.811560 2.171005 1.093158 16 17 18 19 20 16 C 0.000000 17 C 2.433527 0.000000 18 C 2.227081 1.371362 0.000000 19 C 7.728622 6.612608 5.696119 0.000000 20 C 3.589397 2.535758 1.466860 4.229409 0.000000 21 C 4.716403 3.035595 2.501026 3.718276 1.402023 22 C 5.970999 4.412344 3.771960 2.451973 2.423522 23 C 6.315799 5.207927 4.266557 1.429586 2.799828 24 C 5.529663 4.939673 3.758632 2.453692 2.423116 25 C 4.145962 3.757517 2.480700 3.720557 1.401785 26 C 3.851026 6.217714 5.724501 10.233654 6.720031 27 C 4.874533 7.224207 6.535041 10.466074 7.335490 28 C 6.136168 8.524715 7.894658 11.801970 8.721042 29 C 6.578347 8.974909 8.533359 12.849597 9.512368 30 C 5.862561 8.191642 7.935224 12.669641 9.052906 31 C 4.509409 6.818463 6.573217 11.428460 7.717583 32 H 6.665490 7.776291 6.864304 8.565764 6.901680 33 H 5.689241 7.581997 7.137973 11.112491 7.962914 34 H 2.466045 4.184571 3.161027 7.044525 3.747245 35 H 2.120363 4.265681 4.329832 9.787111 5.693348 36 H 3.493670 1.080807 2.212756 6.608328 2.938252 37 H 4.822164 2.751289 2.726193 4.586787 2.160730 38 H 6.863814 5.083550 4.650482 2.668522 3.409642 39 H 6.173950 5.879631 4.630945 2.671972 3.408915 40 H 3.759318 4.019371 2.676170 4.598544 2.149735 41 H 4.896391 7.126125 6.260497 9.699806 6.872546 42 H 7.647277 10.047094 9.614185 13.866819 10.585987 43 H 6.504253 8.747634 8.633776 13.563060 9.827159 44 H 3.391647 5.109668 4.977698 9.823265 6.083636 45 H 2.538246 3.849064 3.472923 8.066009 4.412644 46 H 2.756853 4.810792 4.181061 8.528975 5.062271 47 H 2.706822 4.539432 4.424666 9.428278 5.597416 48 H 3.435251 5.730362 5.403027 10.200065 6.510227 21 22 23 24 25 21 C 0.000000 22 C 1.385690 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789196 2.426627 1.401397 0.000000 25 C 2.415724 2.790545 2.412788 1.386545 0.000000 26 C 7.975705 9.012742 8.975823 7.881051 6.677514 27 C 8.646383 9.546437 9.309628 8.104949 7.031518 28 C 10.032842 10.931718 10.671292 9.446926 8.399373 29 C 10.788101 11.788135 11.655444 10.485448 9.354727 30 C 10.265838 11.368368 11.398730 10.320808 9.098324 31 C 8.907936 10.036366 10.127521 9.099396 7.842927 32 H 7.632222 8.049598 7.786293 7.060044 6.588708 33 H 8.967226 9.909854 9.956817 9.059218 8.023677 34 H 5.058908 5.944302 5.794717 4.690824 3.511417 35 H 6.794645 8.062224 8.387775 7.527970 6.154112 36 H 2.941713 4.260862 5.275858 5.281111 4.282254 37 H 1.085937 2.137093 3.392516 3.874806 3.403110 38 H 2.151545 1.085299 2.155801 3.407525 3.875769 39 H 3.874482 3.407841 2.155227 1.085322 2.151501 40 H 3.396154 3.875289 3.398796 2.147656 1.084791 41 H 8.199699 8.983513 8.614909 7.359726 6.389783 42 H 11.867238 12.855066 12.693674 11.504418 10.396740 43 H 10.993834 12.149245 12.263235 11.231001 9.975074 44 H 7.023074 8.178785 8.506736 7.749313 6.521566 45 H 5.323236 6.430030 6.754992 6.062098 4.876231 46 H 6.428281 7.405527 7.266873 6.095620 4.869040 47 H 6.815967 7.961387 8.089108 7.099813 5.789786 48 H 7.825266 8.917557 8.898739 7.772029 6.495554 26 27 28 29 30 26 C 0.000000 27 C 1.394438 0.000000 28 C 2.409859 1.387972 0.000000 29 C 2.824722 2.430122 1.388413 0.000000 30 C 2.443737 2.789183 2.387849 1.391757 0.000000 31 C 1.396327 2.383402 2.729632 2.396942 1.386206 32 H 5.573413 5.487686 6.306006 7.116420 7.183432 33 H 2.987945 3.372696 3.745798 3.803265 3.455050 34 H 3.193833 3.607823 4.995277 5.875793 5.633324 35 H 2.758037 4.046716 5.009402 5.058477 4.097187 36 H 7.271671 8.299361 9.595250 10.015314 9.187442 37 H 8.267840 9.079753 10.451984 11.092039 10.445113 38 H 9.985526 10.561903 11.947504 12.774755 12.310988 39 H 8.116064 8.155296 9.443227 10.574990 10.552087 40 H 5.872137 6.115265 7.461716 8.464022 8.295915 41 H 2.145103 1.082990 2.151087 3.407631 3.872052 42 H 3.909128 3.405646 2.147494 1.084667 2.166725 43 H 3.411422 3.873661 3.386643 2.167079 1.085048 44 H 2.710696 3.936348 4.859965 4.909074 3.989205 45 H 3.451494 4.468317 5.684079 6.098380 5.398786 46 H 3.328661 3.691791 4.800354 5.505514 5.268846 47 H 4.015108 4.759341 5.697437 6.021699 5.451651 48 H 2.667948 3.214985 3.983508 4.303354 3.905620 31 32 33 34 35 31 C 0.000000 32 H 6.464961 0.000000 33 H 3.022678 4.157397 0.000000 34 H 4.431380 4.802398 4.800145 0.000000 35 H 2.815600 7.094912 4.787456 3.515629 0.000000 36 H 7.816459 8.570310 8.516042 5.221608 5.213244 37 H 9.064827 8.087075 9.151191 5.582452 6.806472 38 H 10.965174 8.786311 10.748834 6.963597 8.935666 39 H 9.407668 7.128851 9.329483 4.989368 8.068071 40 H 7.097459 6.271020 7.441416 2.749799 5.605412 41 H 3.370408 5.085743 3.909536 3.164114 4.530568 42 H 3.392306 7.889234 4.565138 6.930094 6.069260 43 H 2.136293 8.000084 4.032613 6.554498 4.565899 44 H 2.767059 5.160119 2.734030 3.625326 2.601658 45 H 4.082672 4.580319 3.813469 2.538777 3.036043 46 H 4.263383 7.236004 6.098667 2.667190 3.062602 47 H 4.444328 8.480303 6.764462 3.925729 2.526189 48 H 3.091254 7.763493 5.616745 3.760827 2.483304 36 37 38 39 40 36 H 0.000000 37 H 2.333162 0.000000 38 H 4.731803 2.467895 0.000000 39 H 6.294692 4.960034 4.299974 0.000000 40 H 4.745182 4.296784 4.960534 2.483404 0.000000 41 H 8.201157 8.744837 10.019835 7.308390 5.432588 42 H 11.083941 12.176587 13.845760 11.552542 9.486760 43 H 9.694219 11.089053 13.060707 11.514700 9.213234 44 H 5.998387 7.016668 8.978018 8.278874 6.096986 45 H 4.749648 5.399721 7.238811 6.656189 4.591924 46 H 5.827134 6.875269 8.439243 6.313839 3.968595 47 H 5.439307 7.021691 8.906110 7.502607 5.100759 48 H 6.735395 8.116958 9.916324 8.027565 5.638846 41 42 43 44 45 41 H 0.000000 42 H 4.292202 0.000000 43 H 4.956564 2.528134 0.000000 44 H 4.422281 5.903709 4.471393 0.000000 45 H 4.543815 7.153048 6.046842 1.775785 0.000000 46 H 3.531090 6.472491 6.103785 4.763725 4.385283 47 H 4.927352 6.948658 6.032825 4.946353 4.831902 48 H 3.569442 5.211299 4.606568 4.431958 4.733822 46 47 48 46 H 0.000000 47 H 1.777570 0.000000 48 H 1.772229 1.774889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344710 0.0740299 0.0661375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8440373565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7896891463 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000498 0.000169 -0.000258 Rot= 1.000000 0.000003 0.000015 0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156579 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004264 -0.000002222 -0.000030921 2 9 0.000002920 0.000002275 -0.000003619 3 9 0.000004590 -0.000005524 -0.000006295 4 8 0.000013720 0.000017508 -0.000014873 5 7 -0.000003041 0.000010587 0.000011637 6 7 -0.000003347 0.000011184 0.000001015 7 7 0.000010296 -0.000004493 -0.000005917 8 7 -0.000007015 0.000009327 0.000001490 9 7 0.035445354 -0.020920739 0.031730427 10 6 -0.000001594 -0.000001668 -0.000003155 11 6 -0.000004126 -0.000003947 0.000003792 12 6 -0.000003893 -0.000016121 -0.000007906 13 6 -0.000001730 -0.000040054 0.000000713 14 6 0.000027727 0.000015761 -0.000003667 15 6 -0.000001016 -0.000011921 0.000015211 16 6 -0.000035791 0.000022624 0.000005189 17 6 0.000031499 0.000001034 -0.000002486 18 6 -0.000041202 -0.000004723 -0.000015622 19 6 -0.034486998 0.020366290 -0.030876858 20 6 0.000083921 -0.000057205 0.000088044 21 6 -0.000074625 0.000061532 -0.000152136 22 6 0.000457150 -0.000220817 -0.000207283 23 6 -0.001132260 0.000665611 -0.001016397 24 6 -0.000081998 0.000001476 0.000547266 25 6 -0.000150077 0.000068122 -0.000052758 26 6 0.000007856 0.000032164 0.000013184 27 6 -0.000001564 -0.000002067 -0.000001388 28 6 -0.000004631 0.000005071 0.000005445 29 6 -0.000004059 -0.000011455 -0.000005356 30 6 0.000002224 0.000005070 0.000002083 31 6 0.000002828 0.000009026 0.000004793 32 1 -0.000000249 -0.000000587 -0.000000128 33 1 -0.000005524 0.000009771 0.000008577 34 1 -0.000011240 -0.000012321 0.000010774 35 1 -0.000001690 -0.000009558 -0.000013444 36 1 0.000002816 -0.000000831 -0.000003977 37 1 -0.000013391 0.000006876 -0.000014109 38 1 -0.000013648 -0.000002464 0.000017829 39 1 0.000016694 0.000000041 -0.000013455 40 1 -0.000011203 0.000012587 -0.000005844 41 1 -0.000002817 -0.000004672 -0.000000216 42 1 0.000001183 0.000001132 0.000000219 43 1 -0.000000074 -0.000000726 -0.000000646 44 1 -0.000003413 -0.000004534 0.000000984 45 1 0.000000521 0.000000153 -0.000000706 46 1 0.000001275 0.000000247 -0.000000586 47 1 -0.000002762 0.000004984 -0.000004615 48 1 -0.000003334 -0.000001806 -0.000004309 ------------------------------------------------------------------- Cartesian Forces: Max 0.035445354 RMS 0.006044884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970023 RMS 0.003224483 Search for a local minimum. Step number 54 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313646 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64693 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00001 0.00000 0.00000 0.00000 2.49024 R13 2.46127 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00000 0.00000 2.59954 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93831 -0.00000 0.00000 -0.00000 -0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95500 -0.00001 0.00000 -0.00001 -0.00001 2.95499 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89656 0.00000 0.00000 0.00000 0.00000 2.89656 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83731 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00040 0.00000 -0.00038 -0.00038 2.64788 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56262 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86094 -0.00001 0.00000 -0.00001 -0.00001 1.86093 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26125 -0.00000 0.00000 -0.00000 -0.00000 2.26125 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21140 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94119 -0.00000 0.00000 -0.00000 -0.00000 1.94119 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85829 A18 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A19 1.91934 -0.00000 0.00000 -0.00000 -0.00000 1.91934 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92154 -0.00000 0.00000 -0.00000 -0.00000 1.92154 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86853 0.00000 0.00000 0.00000 0.00000 1.86854 A24 1.91471 0.00000 0.00000 0.00000 0.00000 1.91471 A25 1.89883 0.00000 0.00000 0.00000 0.00000 1.89883 A26 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A27 1.93607 0.00000 0.00000 0.00000 0.00000 1.93608 A28 1.91462 -0.00001 0.00000 -0.00001 -0.00001 1.91462 A29 1.89020 0.00001 0.00000 0.00001 0.00001 1.89021 A30 1.91585 0.00000 0.00000 0.00000 0.00000 1.91586 A31 1.91185 -0.00001 0.00000 -0.00001 -0.00001 1.91185 A32 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A33 1.91636 0.00000 0.00000 0.00000 0.00000 1.91636 A34 1.93365 -0.00000 0.00000 -0.00000 -0.00000 1.93365 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89991 0.00000 0.00000 0.00000 0.00000 1.89992 A37 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A38 1.89425 -0.00000 0.00000 -0.00000 -0.00000 1.89425 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15486 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92684 0.00002 0.00000 0.00002 0.00002 1.92686 A43 2.11223 -0.00001 0.00000 -0.00001 -0.00001 2.11222 A44 2.24368 -0.00001 0.00000 -0.00001 -0.00001 2.24367 A45 1.99062 -0.00002 0.00000 -0.00002 -0.00002 1.99060 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20929 0.00001 0.00000 0.00001 0.00001 2.20930 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08906 0.00005 0.00000 0.00005 0.00005 2.08911 A50 2.07678 -0.00009 0.00000 -0.00009 -0.00009 2.07669 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09489 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A53 2.08026 0.00003 0.00000 0.00003 0.00003 2.08029 A54 2.09090 0.00009 0.00000 0.00009 0.00009 2.09099 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09715 0.00002 0.00000 0.00002 0.00002 2.09717 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10642 -0.00003 0.00000 -0.00003 -0.00003 2.10640 A64 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A65 2.09787 0.00003 0.00000 0.00003 0.00003 2.09790 A66 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 A85 3.14478 -0.00001 0.00000 -0.00001 -0.00001 3.14478 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D2 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10393 -0.00001 0.00000 -0.00000 -0.00000 -3.10394 D5 1.19150 0.00001 0.00000 0.00000 0.00000 1.19151 D6 -0.92648 0.00001 0.00000 0.00001 0.00001 -0.92647 D7 -3.03032 0.00001 0.00000 0.00001 0.00001 -3.03031 D8 0.01234 -0.00001 0.00000 -0.00001 -0.00001 0.01234 D9 3.04890 -0.00001 0.00000 -0.00001 -0.00001 3.04889 D10 -0.01517 0.00001 0.00000 0.00001 0.00001 -0.01517 D11 3.12906 0.00001 0.00000 0.00001 0.00001 3.12907 D12 -3.03915 0.00001 0.00000 0.00001 0.00001 -3.03914 D13 0.10509 0.00001 0.00000 0.00001 0.00001 0.10510 D14 -1.58901 0.00001 0.00000 0.00001 0.00001 -1.58900 D15 2.55404 0.00001 0.00000 0.00001 0.00001 2.55404 D16 0.50179 0.00001 0.00000 0.00001 0.00001 0.50179 D17 1.42425 0.00001 0.00000 0.00001 0.00001 1.42425 D18 -0.71590 0.00000 0.00000 0.00000 0.00000 -0.71589 D19 -2.76815 0.00000 0.00000 0.00000 0.00000 -2.76815 D20 -0.00607 0.00000 0.00000 0.00000 0.00000 -0.00606 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01048 -0.00001 0.00000 -0.00001 -0.00001 0.01047 D25 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D26 -0.00694 -0.00000 0.00000 -0.00000 -0.00000 -0.00694 D27 3.13156 -0.00000 0.00000 -0.00000 -0.00000 3.13156 D28 0.01386 0.00001 0.00000 0.00000 0.00000 0.01386 D29 -3.14149 0.00002 0.00000 0.00002 0.00002 -3.14147 D30 0.88108 0.00001 0.00000 0.00001 0.00001 0.88108 D31 3.00751 0.00000 0.00000 0.00000 0.00000 3.00751 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16152 D33 3.01101 0.00001 0.00000 0.00001 0.00001 3.01102 D34 -1.14574 0.00000 0.00000 0.00000 0.00000 -1.14574 D35 0.96841 0.00000 0.00000 0.00000 0.00000 0.96842 D36 -1.17307 0.00001 0.00000 0.00001 0.00001 -1.17306 D37 0.95337 0.00000 0.00000 0.00000 0.00000 0.95337 D38 3.06752 0.00000 0.00000 0.00000 0.00000 3.06753 D39 -1.02100 0.00001 0.00000 0.00001 0.00001 -1.02099 D40 1.09851 0.00001 0.00000 0.00001 0.00001 1.09852 D41 -3.11964 0.00001 0.00000 0.00001 0.00001 -3.11963 D42 3.14016 0.00001 0.00000 0.00001 0.00001 3.14018 D43 -1.02351 0.00001 0.00000 0.00001 0.00001 -1.02350 D44 1.04152 0.00002 0.00000 0.00001 0.00001 1.04154 D45 1.04531 0.00001 0.00000 0.00001 0.00001 1.04532 D46 -3.11837 0.00001 0.00000 0.00001 0.00001 -3.11836 D47 -1.05333 0.00001 0.00000 0.00001 0.00001 -1.05332 D48 -0.05097 0.00002 0.00000 0.00002 0.00002 -0.05095 D49 3.13854 0.00001 0.00000 0.00001 0.00001 3.13855 D50 2.02515 0.00002 0.00000 0.00002 0.00002 2.02517 D51 -1.06853 0.00001 0.00000 0.00001 0.00001 -1.06852 D52 -2.15369 0.00002 0.00000 0.00002 0.00002 -2.15366 D53 1.03582 0.00001 0.00000 0.00001 0.00001 1.03583 D54 0.99788 -0.00000 0.00000 -0.00000 -0.00000 0.99788 D55 3.09705 -0.00000 0.00000 -0.00000 -0.00000 3.09704 D56 -1.08705 -0.00001 0.00000 -0.00001 -0.00001 -1.08706 D57 -1.12091 0.00000 0.00000 0.00000 0.00000 -1.12090 D58 0.97826 0.00000 0.00000 0.00000 0.00000 0.97826 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08360 0.00001 0.00000 0.00001 0.00001 3.08361 D61 -1.10042 0.00001 0.00000 0.00001 0.00001 -1.10041 D62 0.99867 0.00000 0.00000 0.00000 0.00000 0.99867 D63 2.33301 0.00002 0.00000 0.00002 0.00002 2.33303 D64 -0.80520 0.00002 0.00000 0.00002 0.00002 -0.80518 D65 -1.81856 0.00002 0.00000 0.00002 0.00002 -1.81854 D66 1.32642 0.00002 0.00000 0.00002 0.00002 1.32644 D67 0.27070 0.00001 0.00000 0.00001 0.00001 0.27071 D68 -2.86751 0.00001 0.00000 0.00001 0.00001 -2.86750 D69 -0.01426 -0.00001 0.00000 -0.00001 -0.00001 -0.01427 D70 -3.14093 -0.00002 0.00000 -0.00002 -0.00002 -3.14095 D71 3.09534 0.00000 0.00000 0.00000 0.00000 3.09535 D72 -0.03133 -0.00001 0.00000 -0.00001 -0.00001 -0.03133 D73 2.84425 0.00000 0.00000 0.00000 0.00000 2.84425 D74 -0.29735 0.00001 0.00000 0.00001 0.00001 -0.29734 D75 -0.31298 0.00001 0.00000 0.00001 0.00001 -0.31297 D76 2.82861 0.00003 0.00000 0.00002 0.00002 2.82863 D77 3.12789 0.00001 0.00000 0.00001 0.00001 3.12789 D78 -0.03781 0.00001 0.00000 0.00001 0.00001 -0.03780 D79 -0.01370 -0.00000 0.00000 -0.00000 -0.00000 -0.01370 D80 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D81 -3.13101 -0.00002 0.00000 -0.00002 -0.00002 -3.13103 D82 0.00378 -0.00000 0.00000 -0.00000 -0.00000 0.00377 D83 0.01057 -0.00001 0.00000 -0.00001 -0.00001 0.01057 D84 -3.13782 0.00001 0.00000 0.00001 0.00001 -3.13781 D85 0.00680 0.00001 0.00000 0.00001 0.00001 0.00681 D86 3.13715 0.00000 0.00000 0.00000 0.00000 3.13715 D87 -3.11089 0.00001 0.00000 0.00001 0.00001 -3.11088 D88 0.01946 0.00000 0.00000 0.00000 0.00000 0.01946 D89 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 -3.14159 D90 0.00337 -0.00001 0.00000 -0.00001 -0.00001 0.00336 D91 0.01115 -0.00001 0.00000 -0.00001 -0.00001 0.01114 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D93 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D96 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D97 -0.00061 0.00001 0.00000 0.00001 0.00001 -0.00060 D98 -3.13532 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13875 0.00001 0.00000 0.00001 0.00001 3.13876 D100 0.00403 -0.00000 0.00000 -0.00000 -0.00000 0.00403 D101 -3.09683 -0.00002 0.00000 -0.00001 -0.00001 -3.09684 D102 0.02966 -0.00000 0.00000 -0.00000 -0.00000 0.02965 D103 -0.00074 -0.00001 0.00000 -0.00001 -0.00001 -0.00074 D104 3.12575 0.00001 0.00000 0.00001 0.00001 3.12575 D105 -0.03569 0.00001 0.00000 0.00001 0.00001 -0.03568 D106 3.09403 0.00001 0.00000 0.00001 0.00001 3.09404 D107 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D108 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D109 3.14119 0.00001 0.00000 0.00001 0.00001 3.14119 D110 0.00220 0.00000 0.00000 0.00000 0.00000 0.00220 D111 0.01487 -0.00000 0.00000 -0.00000 -0.00000 0.01487 D112 -3.12412 -0.00001 0.00000 -0.00001 -0.00001 -3.12413 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D115 -0.00190 0.00000 0.00000 0.00000 0.00000 -0.00190 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00019 -0.00001 0.00000 -0.00001 -0.00001 0.00018 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D120 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D121 3.13117 0.00001 0.00000 0.00000 0.00000 3.13117 D122 0.00124 0.00000 0.00000 0.00000 0.00000 0.00125 D123 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033071 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-7.188907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996088 7.966943 6.678930 2 9 0 -2.065909 10.759407 2.808346 3 9 0 2.433388 9.547692 0.023010 4 8 0 1.047374 8.401706 4.457760 5 7 0 1.085677 11.119329 5.116068 6 7 0 2.047204 10.820901 6.013483 7 7 0 2.791547 12.360831 4.528322 8 7 0 -0.521998 7.364759 6.469183 9 7 0 3.814251 4.321366 11.956207 10 6 0 3.043874 11.593351 5.619724 11 6 0 1.550662 12.027851 4.235291 12 6 0 -0.158711 10.398343 5.117363 13 6 0 -0.094248 9.162690 4.175725 14 6 0 -1.385817 8.298683 4.350471 15 6 0 -1.352413 7.072037 3.431952 16 6 0 -1.510941 7.858988 5.780626 17 6 0 -2.200876 7.300608 8.046507 18 6 0 -0.883897 7.049361 7.758324 19 6 0 3.017227 4.791951 11.242542 20 6 0 0.116991 6.480918 8.667647 21 6 0 -0.081987 6.470006 10.055362 22 6 0 0.863929 5.915476 10.902762 23 6 0 2.038713 5.365161 10.370937 24 6 0 2.252886 5.381907 8.986308 25 6 0 1.298581 5.935836 8.146560 26 6 0 0.035848 9.646808 2.740643 27 6 0 1.182471 9.354280 2.002986 28 6 0 1.320612 9.843043 0.711284 29 6 0 0.346636 10.629323 0.110597 30 6 0 -0.802462 10.928721 0.836491 31 6 0 -0.937308 10.436929 2.125493 32 1 0 3.988220 11.607923 6.145866 33 1 0 0.955855 12.408046 3.416672 34 1 0 0.910688 8.010330 5.340104 35 1 0 -2.250909 8.919625 4.100318 36 1 0 -2.738512 7.106840 8.963862 37 1 0 -0.974867 6.919246 10.479879 38 1 0 0.708997 5.912172 11.976951 39 1 0 3.165631 4.958246 8.579671 40 1 0 1.456230 5.946417 7.073335 41 1 0 1.965994 8.756489 2.451990 42 1 0 0.491931 10.996047 -0.899802 43 1 0 -1.596298 11.538602 0.417922 44 1 0 -0.969117 11.066248 4.819859 45 1 0 -0.327873 10.074691 6.146143 46 1 0 -0.458434 6.479760 3.638150 47 1 0 -2.234987 6.445914 3.588401 48 1 0 -1.327122 7.381208 2.383729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862563 0.000000 3 F 8.733800 5.428630 0.000000 4 O 4.633811 4.239321 4.785533 0.000000 5 N 5.388960 3.922705 5.497783 2.796482 0.000000 6 N 5.832898 5.214824 6.136446 3.045069 1.348684 7 N 7.578132 5.396086 5.323520 4.326868 2.190152 8 N 2.554944 5.225804 7.419748 2.753909 4.302597 9 N 9.355244 12.637563 13.100475 8.973934 10.022221 10 C 7.124177 5.891450 5.990043 3.939895 2.076753 11 C 6.567746 4.089585 4.967264 3.667658 1.348106 12 C 4.049804 3.016509 5.778842 2.424103 1.438167 13 C 4.014540 2.882131 4.876701 1.400693 2.470810 14 C 2.850394 2.982589 5.905360 2.437733 3.827593 15 C 3.747718 3.807186 5.664102 2.929040 5.016085 16 C 1.739043 4.189853 7.180501 2.930783 4.220650 17 C 1.716575 6.278522 9.534270 4.964137 5.828511 18 C 2.543305 6.297926 8.779585 4.056151 5.236924 19 C 8.189449 11.514533 12.199830 7.933721 9.016667 20 C 3.981774 7.576406 9.460473 4.719978 5.921733 21 C 4.704583 8.651829 10.791077 6.028273 6.883042 22 C 6.078569 9.877611 11.576926 6.910358 7.785569 23 C 6.763831 10.155718 11.168211 6.720791 7.850629 24 C 6.289526 9.259412 9.885699 5.574962 7.018486 25 C 4.972275 7.942491 8.962442 4.444195 6.008145 26 C 5.246398 2.379042 3.625404 2.349884 2.985482 27 C 6.422579 3.629732 2.350002 2.636581 3.579951 28 C 7.600425 4.087287 1.341352 4.023455 4.591974 29 C 7.836139 3.621484 2.352048 4.934687 5.083407 30 C 6.907838 2.348015 3.611055 4.787617 4.681472 31 C 5.574334 1.357947 4.070967 3.677032 3.674463 32 H 7.894394 6.965019 6.644654 4.666702 3.118328 33 H 6.781119 3.495586 4.677785 4.140410 2.136724 34 H 4.130041 4.777798 5.740521 0.974879 3.121969 35 H 2.848181 2.255708 6.241919 3.357778 4.123500 36 H 2.455002 7.189160 10.613442 6.026157 6.747593 37 H 4.430600 8.648100 11.308008 6.523272 7.117374 38 H 6.783713 10.735879 12.612979 7.927831 8.621373 39 H 7.115606 9.712398 9.737332 5.773611 7.367612 40 H 4.905223 7.332153 7.976911 3.610657 5.543215 41 H 6.566024 4.516073 2.596999 2.234468 3.668145 42 H 8.875750 4.510976 2.592021 5.978511 6.046357 43 H 7.342777 2.557695 4.511990 5.757552 5.425989 44 H 4.143724 2.311556 6.073946 3.361121 2.076713 45 H 3.441778 3.824983 6.737585 2.746055 2.037264 46 H 4.230573 4.646282 5.553745 2.575480 5.108241 47 H 3.527630 4.386718 6.642798 3.918520 5.933076 48 H 4.645135 3.484011 4.940454 3.313797 5.221190 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330518 6.301370 0.000000 9 N 8.982337 10.993289 7.627105 0.000000 10 C 1.321013 1.357886 5.596250 9.676066 0.000000 11 C 2.205731 1.317777 5.570513 11.141197 2.082096 12 C 2.418192 3.591984 3.340963 9.974160 3.454991 13 C 3.273047 4.322064 2.945416 9.962463 4.223867 14 C 4.573055 5.829498 2.471303 10.035286 5.664627 15 C 5.681169 6.807773 3.162285 10.340383 6.675025 16 C 4.635466 6.351870 1.302452 8.888770 5.892172 17 C 5.879782 7.931442 2.304495 7.768101 7.198912 18 C 5.085306 7.221739 1.375620 6.865622 6.375644 19 C 8.039418 10.120258 6.475370 1.168766 8.824729 20 C 5.441118 7.672069 2.454124 5.398891 6.632756 21 C 6.308766 8.573633 3.722213 4.838443 7.462879 22 C 7.026264 9.267783 4.865988 3.515015 8.056111 23 C 6.982305 9.145617 5.077334 2.599061 7.897767 24 C 6.201826 8.298745 4.238821 3.518935 7.109260 25 C 5.382779 7.523374 2.858308 4.842367 6.437268 26 C 4.016906 4.260938 4.406921 11.294392 4.596342 27 C 4.356929 4.243323 5.177869 11.459629 4.643172 28 C 5.440355 4.803403 6.533797 12.773232 5.488715 29 C 6.145950 5.337790 7.200245 13.861210 6.209261 30 C 5.910454 5.347658 6.671409 13.733872 6.173763 31 C 4.916424 4.835219 5.336512 12.514806 5.421879 32 H 2.098683 2.148336 6.200891 9.321171 1.081123 33 H 3.233187 2.146569 6.077550 12.103242 3.142768 34 H 3.105547 4.808688 1.934986 8.112457 4.179319 35 H 5.074331 6.119759 3.319376 10.938242 6.123082 36 H 6.738106 8.823831 3.347070 7.723451 8.046616 37 H 6.656165 8.900436 4.060696 5.644836 7.849755 38 H 7.838964 10.069969 5.827595 3.489082 8.839784 39 H 6.496686 8.446990 4.883039 3.496759 7.266411 40 H 5.023260 7.028860 2.508003 5.660697 6.043299 41 H 4.117357 4.240751 4.925937 10.649718 4.386815 42 H 7.088235 6.051066 8.277454 14.861566 7.026621 43 H 6.715691 6.068330 7.429188 14.645632 6.970863 44 H 3.253172 3.987923 4.076911 10.922522 4.125739 45 H 2.493075 4.192202 2.736013 9.165957 3.735254 46 H 5.546706 6.778037 2.966819 9.597113 6.507043 47 H 6.584733 7.818935 3.475272 10.541687 7.647794 48 H 6.032635 6.808770 4.164064 11.288431 6.878911 11 12 13 14 15 11 C 0.000000 12 C 2.520972 0.000000 13 C 3.304303 1.554888 0.000000 14 C 4.747933 2.549997 1.563712 0.000000 15 C 5.799421 3.915335 2.550884 1.532793 0.000000 16 C 5.398230 2.952417 2.506464 1.501442 2.482074 17 C 7.137663 4.727186 4.784160 3.914225 4.697473 18 C 6.566901 4.326228 4.233759 3.664176 4.351725 19 C 10.178930 8.890222 8.872685 8.898573 9.235684 20 C 7.243594 5.294030 5.235827 4.919421 5.470015 21 C 8.211480 6.310433 6.466903 6.131053 6.770966 22 C 9.071267 7.390043 7.530972 7.326223 7.877995 23 C 9.070600 7.600108 7.573071 7.521899 7.909657 24 C 8.199624 6.778582 6.553249 6.575616 6.834149 25 C 7.243908 5.586923 5.302838 5.215298 5.526866 26 C 3.193431 2.500291 1.520117 2.535768 3.005765 27 C 3.502389 3.547982 2.527353 3.636079 3.698137 28 C 4.152702 4.680842 3.803559 4.790980 4.714401 29 C 4.518701 5.037502 4.344037 5.139048 5.154848 30 C 4.277513 4.361373 3.843295 4.427805 4.681119 31 C 3.629363 3.091761 2.556929 3.118298 3.633407 32 H 3.125432 4.440489 5.150453 6.561615 7.514117 33 H 1.080964 2.858935 3.494454 4.821023 5.813890 34 H 4.215524 2.625992 1.921876 2.517231 3.105328 35 H 4.912355 2.756497 2.171625 1.093860 2.160461 36 H 8.060567 5.681982 5.843365 4.953145 5.703026 37 H 8.454054 6.444130 6.749140 6.296139 7.059686 38 H 9.901677 8.242123 8.489416 8.261166 8.866324 39 H 8.453465 7.254894 6.906439 7.054100 7.167973 40 H 6.711725 5.123818 4.598320 4.585234 4.734466 41 H 3.748930 3.783421 2.716774 3.879234 3.848315 42 H 5.343662 6.081682 5.428239 6.194117 6.128912 43 H 4.971422 5.044956 4.692781 5.099639 5.393891 44 H 2.759653 1.091495 2.191766 2.837848 4.245813 45 H 3.315883 1.091675 2.183774 2.738227 4.175218 46 H 5.930797 4.199191 2.760387 2.162388 1.092020 47 H 6.775517 4.719147 3.508360 2.175912 1.093363 48 H 5.770720 4.235686 2.811566 2.171008 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.433520 0.000000 18 C 2.227099 1.371354 0.000000 19 C 7.729395 6.613365 5.696880 0.000000 20 C 3.589447 2.535787 1.466892 4.230138 0.000000 21 C 4.716413 3.035637 2.501019 3.718923 1.401950 22 C 5.971058 4.412462 3.772013 2.452438 2.423506 23 C 6.315867 5.207980 4.266606 1.430298 2.799845 24 C 5.529803 4.939701 3.758691 2.454151 2.423101 25 C 4.146031 3.757501 2.480701 3.721199 1.401714 26 C 3.851019 6.217699 5.724489 10.234283 6.720031 27 C 4.874518 7.224178 6.535016 10.466641 7.335473 28 C 6.136154 8.524691 7.894636 11.802518 8.721026 29 C 6.578341 8.974900 8.533350 12.850182 9.512366 30 C 5.862565 8.191648 7.935227 12.670275 9.052919 31 C 4.509415 6.818469 6.573222 11.429117 7.717600 32 H 6.665484 7.776266 6.864257 8.566003 6.901592 33 H 5.689225 7.581968 7.137935 11.112983 7.962868 34 H 2.466019 4.184514 3.160978 7.045158 3.747212 35 H 2.120362 4.265691 4.329851 9.787865 5.693394 36 H 3.493659 1.080805 2.212742 6.609056 2.938268 37 H 4.822186 2.751334 2.726182 4.587358 2.160664 38 H 6.863866 5.083651 4.650519 2.668740 3.409609 39 H 6.174081 5.879654 4.630988 2.672183 3.408882 40 H 3.759405 4.019369 2.676170 4.599107 2.149670 41 H 4.896366 7.126080 6.260458 9.700332 6.872512 42 H 7.647271 10.047086 9.614176 13.867388 10.585984 43 H 6.504262 8.747652 8.633788 13.563713 9.827181 44 H 3.391631 5.109651 4.977671 9.823879 6.083613 45 H 2.538226 3.849034 3.472882 8.066617 4.412605 46 H 2.756854 4.810770 4.181064 8.529695 5.062307 47 H 2.706820 4.539425 4.424687 9.429063 5.597479 48 H 3.435254 5.730357 5.403039 10.200793 6.510269 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788990 2.426251 1.401195 0.000000 25 C 2.415539 2.790338 2.412741 1.386619 0.000000 26 C 7.975655 9.012699 8.975821 7.881178 6.677556 27 C 8.646308 9.546353 9.309609 8.105080 7.031554 28 C 10.032769 10.931632 10.671270 9.447057 8.399410 29 C 10.788048 11.788078 11.655432 10.485581 9.354770 30 C 10.265807 11.368346 11.398734 10.320940 9.098373 31 C 8.907911 10.036356 10.127531 9.099526 7.842977 32 H 7.632099 8.049422 7.786134 7.059941 6.588588 33 H 8.967142 9.909766 9.956737 9.059236 8.023640 34 H 5.058820 5.944221 5.794708 4.690939 3.511436 35 H 6.794660 8.062281 8.387832 7.528115 6.154181 36 H 2.941778 4.261017 5.275907 5.281094 4.282214 37 H 1.085941 2.137184 3.392450 3.874604 3.402946 38 H 2.151590 1.085309 2.155608 3.407157 3.875572 39 H 3.874287 3.407473 2.155031 1.085332 2.151544 40 H 3.395988 3.875086 3.398724 2.147742 1.084794 41 H 8.199603 8.983398 8.614877 7.359851 6.389808 42 H 11.867184 12.855003 12.693659 11.504552 10.396783 43 H 10.993818 12.149244 12.263245 11.231133 9.975127 44 H 7.023028 8.178766 8.506697 7.749344 6.521543 45 H 5.323176 6.429999 6.754945 6.062101 4.876181 46 H 6.428251 7.405515 7.266945 6.095845 4.869160 47 H 6.815979 7.961440 8.089212 7.100037 5.789914 48 H 7.825254 8.917567 8.898808 7.772240 6.495663 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409860 1.387972 0.000000 29 C 2.824724 2.430122 1.388413 0.000000 30 C 2.443739 2.789182 2.387848 1.391757 0.000000 31 C 1.396328 2.383401 2.729632 2.396943 1.386206 32 H 5.573398 5.487676 6.305999 7.116408 7.183412 33 H 2.987952 3.372736 3.745852 3.803305 3.455056 34 H 3.193838 3.607828 4.995282 5.875799 5.633331 35 H 2.758037 4.046705 5.009393 5.058476 4.097198 36 H 7.271655 8.299331 9.595225 10.015305 9.187449 37 H 8.267824 9.079715 10.451951 11.092027 10.445121 38 H 9.985490 10.561830 11.947429 12.774708 12.310975 39 H 8.116182 8.155417 9.443349 10.575115 10.552211 40 H 5.872189 6.115302 7.461755 8.464073 8.295979 41 H 2.145101 1.082991 2.151088 3.407632 3.872052 42 H 3.909130 3.405646 2.147494 1.084668 2.166726 43 H 3.411424 3.873661 3.386642 2.167079 1.085048 44 H 2.710702 3.936361 4.859988 4.909100 3.989224 45 H 3.451493 4.468319 5.684088 6.098393 5.398796 46 H 3.328668 3.691774 4.800336 5.505510 5.268862 47 H 4.015110 4.759323 5.697418 6.021695 5.451669 48 H 2.667961 3.214971 3.983491 4.303353 3.905645 31 32 33 34 35 31 C 0.000000 32 H 6.464941 0.000000 33 H 3.022666 4.157396 0.000000 34 H 4.431387 4.802409 4.800159 0.000000 35 H 2.815616 7.094924 4.787461 3.515619 0.000000 36 H 7.816465 8.570284 8.516011 5.221550 5.213253 37 H 9.064837 8.087002 9.151148 5.582390 6.806511 38 H 10.965171 8.786149 10.748753 6.963525 8.935723 39 H 9.407789 7.128693 9.329479 4.989467 8.068211 40 H 7.097526 6.270871 7.441385 2.749808 5.605504 41 H 3.370408 5.085744 3.909586 3.164115 4.530549 42 H 3.392307 7.889225 4.565185 6.930100 6.069259 43 H 2.136293 8.000062 4.032607 6.554506 4.565917 44 H 2.767068 5.160126 2.734021 3.625321 2.601676 45 H 4.082677 4.580334 3.813465 2.538762 3.036057 46 H 4.263407 7.235982 6.098675 2.667169 3.062598 47 H 4.444352 8.480288 6.764464 3.925702 2.526175 48 H 3.091289 7.763482 5.616765 3.760816 2.483301 36 37 38 39 40 36 H 0.000000 37 H 2.333226 0.000000 38 H 4.731940 2.467958 0.000000 39 H 6.294678 4.959842 4.299597 0.000000 40 H 4.745159 4.296646 4.960340 2.483461 0.000000 41 H 8.201110 8.744777 10.019733 7.308505 5.432605 42 H 11.083933 12.176574 13.845709 11.552668 9.486810 43 H 9.694238 11.089076 13.060713 11.514825 9.213305 44 H 5.998369 7.016658 8.978002 8.278889 6.096977 45 H 4.749617 5.399695 7.238783 6.656173 4.591879 46 H 5.827109 6.875253 8.439233 6.314070 3.968739 47 H 5.439296 7.021711 8.906161 7.502840 5.100917 48 H 6.735388 8.116966 9.916337 8.027781 5.638979 41 42 43 44 45 41 H 0.000000 42 H 4.292202 0.000000 43 H 4.956563 2.528134 0.000000 44 H 4.422293 5.903738 4.471412 0.000000 45 H 4.543814 7.153063 6.046854 1.775784 0.000000 46 H 3.531051 6.472485 6.103809 4.763728 4.385271 47 H 4.927315 6.948652 6.032854 4.946352 4.831889 48 H 3.569408 5.211295 4.606601 4.431976 4.733825 46 47 48 46 H 0.000000 47 H 1.777572 0.000000 48 H 1.772230 1.774888 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343242 0.0739763 0.0660849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9592114196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9048441640 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000543 -0.000256 0.000378 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245534 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003180 -0.000018034 0.000002064 2 9 -0.000000007 0.000000221 0.000001274 3 9 -0.000003239 -0.000003684 -0.000000477 4 8 0.000008874 0.000006820 -0.000000802 5 7 -0.000010124 0.000009003 0.000011025 6 7 -0.000001905 0.000005690 0.000005298 7 7 0.000001233 -0.000008289 -0.000005967 8 7 0.000001262 -0.000003675 -0.000002495 9 7 -0.009848557 0.005814107 -0.008814890 10 6 0.000000858 -0.000002017 -0.000000811 11 6 0.000000280 0.000001019 -0.000000753 12 6 0.000002240 -0.000012395 -0.000009252 13 6 0.000002845 -0.000030091 -0.000001779 14 6 0.000024754 0.000017852 -0.000006056 15 6 -0.000002942 -0.000017019 0.000017763 16 6 -0.000003838 0.000014470 0.000005339 17 6 -0.000003731 0.000013649 0.000004785 18 6 0.000011962 -0.000017808 -0.000007650 19 6 0.009585422 -0.005651725 0.008579134 20 6 -0.000034727 0.000006299 -0.000019066 21 6 0.000023562 -0.000011111 0.000041978 22 6 -0.000130126 0.000057119 0.000057401 23 6 0.000313185 -0.000186851 0.000282805 24 6 0.000027866 0.000009788 -0.000150837 25 6 0.000037346 -0.000025638 0.000014413 26 6 0.000004862 0.000031818 0.000010002 27 6 -0.000000513 -0.000004428 -0.000000034 28 6 0.000003954 0.000002886 0.000000485 29 6 -0.000005780 -0.000010617 -0.000004416 30 6 0.000003174 0.000004365 0.000001705 31 6 0.000005542 0.000008824 0.000003013 32 1 -0.000000540 -0.000000522 0.000000011 33 1 -0.000005264 0.000010278 0.000008238 34 1 -0.000001987 -0.000001291 -0.000005634 35 1 -0.000001693 -0.000007362 -0.000013260 36 1 -0.000001819 0.000000546 -0.000000007 37 1 0.000002673 -0.000003734 0.000003804 38 1 -0.000000595 -0.000006198 -0.000005591 39 1 -0.000001550 0.000006350 0.000004603 40 1 0.000007783 0.000003260 0.000002642 41 1 -0.000001708 -0.000004113 -0.000001816 42 1 0.000001174 0.000001073 0.000000535 43 1 0.000000126 -0.000000752 -0.000000483 44 1 -0.000003996 -0.000004813 0.000000408 45 1 0.000001714 0.000003190 0.000001530 46 1 0.000001390 0.000000329 -0.000001715 47 1 -0.000002883 0.000003381 -0.000006337 48 1 -0.000003375 -0.000000168 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848557 RMS 0.001679529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439409 RMS 0.000895914 Search for a local minimum. Step number 55 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314884 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64693 0.00000 0.00000 0.00000 0.00000 2.64693 R6 1.84225 -0.00000 0.00000 -0.00001 -0.00001 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49024 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59954 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93831 0.00000 0.00000 0.00000 0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95499 -0.00000 0.00000 -0.00000 -0.00000 2.95498 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89656 0.00000 0.00000 0.00001 0.00001 2.89657 R24 2.83731 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64788 0.00011 0.00000 0.00038 0.00038 2.64826 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63511 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56262 A2 1.86093 -0.00000 0.00000 -0.00001 -0.00001 1.86092 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21140 A15 1.94119 -0.00000 0.00000 -0.00000 -0.00000 1.94118 A16 1.91285 0.00000 0.00000 0.00001 0.00001 1.91285 A17 1.85829 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93050 0.00000 0.00000 0.00001 0.00001 1.93051 A19 1.91934 -0.00000 0.00000 -0.00001 -0.00001 1.91933 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92154 -0.00000 0.00000 -0.00001 -0.00001 1.92153 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86854 0.00000 0.00000 0.00001 0.00001 1.86854 A24 1.91471 0.00000 0.00000 0.00001 0.00001 1.91472 A25 1.89883 0.00000 0.00000 0.00001 0.00001 1.89884 A26 1.93067 -0.00001 0.00000 -0.00002 -0.00002 1.93065 A27 1.93608 0.00000 0.00000 0.00001 0.00001 1.93608 A28 1.91462 0.00001 0.00000 0.00002 0.00002 1.91464 A29 1.89021 0.00001 0.00000 0.00002 0.00002 1.89024 A30 1.91586 -0.00001 0.00000 -0.00002 -0.00002 1.91583 A31 1.91185 -0.00001 0.00000 -0.00002 -0.00002 1.91183 A32 1.89459 -0.00000 0.00000 -0.00001 -0.00001 1.89458 A33 1.91636 0.00000 0.00000 0.00001 0.00001 1.91637 A34 1.93365 -0.00000 0.00000 -0.00000 -0.00000 1.93365 A35 1.92707 -0.00000 0.00000 -0.00001 -0.00001 1.92706 A36 1.89992 0.00000 0.00000 0.00001 0.00001 1.89992 A37 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A38 1.89425 -0.00000 0.00000 -0.00001 -0.00001 1.89424 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14720 -0.00000 0.00000 -0.00000 -0.00000 2.14720 A41 2.15485 0.00000 0.00000 0.00000 0.00000 2.15485 A42 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92684 A43 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A44 2.24367 0.00000 0.00000 0.00001 0.00001 2.24368 A45 1.99060 0.00001 0.00000 0.00002 0.00002 1.99061 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20930 -0.00000 0.00000 -0.00001 -0.00001 2.20929 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08911 -0.00001 0.00000 -0.00004 -0.00004 2.08906 A50 2.07669 0.00002 0.00000 0.00008 0.00008 2.07677 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A53 2.08029 -0.00001 0.00000 -0.00003 -0.00003 2.08025 A54 2.09099 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00003 -0.00003 2.09365 A58 2.09717 -0.00000 0.00000 -0.00002 -0.00002 2.09715 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10640 0.00001 0.00000 0.00003 0.00003 2.10642 A64 2.07887 0.00000 0.00000 0.00001 0.00001 2.07888 A65 2.09790 -0.00001 0.00000 -0.00003 -0.00003 2.09786 A66 2.09783 0.00000 0.00000 0.00001 0.00001 2.09783 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13979 -0.00000 0.00000 -0.00001 -0.00001 3.13978 A85 3.14478 0.00000 0.00000 0.00001 0.00001 3.14478 D1 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D2 -3.13947 -0.00000 0.00000 -0.00001 -0.00001 -3.13947 D3 0.00848 0.00000 0.00000 0.00001 0.00001 0.00848 D4 -3.10394 -0.00001 0.00000 -0.00002 -0.00002 -3.10396 D5 1.19151 0.00000 0.00000 0.00001 0.00001 1.19151 D6 -0.92647 0.00000 0.00000 0.00000 0.00000 -0.92647 D7 -3.03031 0.00001 0.00000 0.00002 0.00002 -3.03029 D8 0.01234 -0.00001 0.00000 -0.00003 -0.00003 0.01231 D9 3.04889 -0.00001 0.00000 -0.00004 -0.00004 3.04885 D10 -0.01517 0.00001 0.00000 0.00003 0.00003 -0.01514 D11 3.12907 0.00001 0.00000 0.00002 0.00002 3.12909 D12 -3.03914 0.00001 0.00000 0.00004 0.00004 -3.03909 D13 0.10510 0.00001 0.00000 0.00004 0.00004 0.10514 D14 -1.58900 0.00001 0.00000 0.00004 0.00004 -1.58896 D15 2.55404 0.00001 0.00000 0.00002 0.00002 2.55407 D16 0.50179 0.00001 0.00000 0.00002 0.00002 0.50182 D17 1.42425 0.00001 0.00000 0.00002 0.00002 1.42427 D18 -0.71589 0.00000 0.00000 0.00001 0.00001 -0.71589 D19 -2.76815 0.00000 0.00000 0.00001 0.00001 -2.76814 D20 -0.00606 0.00000 0.00000 0.00001 0.00001 -0.00605 D21 3.12779 0.00000 0.00000 0.00001 0.00001 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01047 -0.00001 0.00000 -0.00002 -0.00002 0.01045 D25 -3.13389 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D26 -0.00694 -0.00000 0.00000 -0.00001 -0.00001 -0.00695 D27 3.13156 -0.00000 0.00000 -0.00000 -0.00000 3.13156 D28 0.01386 0.00001 0.00000 0.00002 0.00002 0.01388 D29 -3.14147 0.00002 0.00000 0.00005 0.00005 -3.14142 D30 0.88108 0.00000 0.00000 0.00000 0.00000 0.88108 D31 3.00751 0.00000 0.00000 0.00001 0.00001 3.00752 D32 -1.16152 -0.00000 0.00000 -0.00001 -0.00001 -1.16152 D33 3.01102 0.00000 0.00000 0.00001 0.00001 3.01103 D34 -1.14574 0.00001 0.00000 0.00002 0.00002 -1.14572 D35 0.96842 0.00000 0.00000 0.00001 0.00001 0.96842 D36 -1.17306 0.00000 0.00000 0.00001 0.00001 -1.17305 D37 0.95337 0.00000 0.00000 0.00002 0.00002 0.95338 D38 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D39 -1.02099 0.00001 0.00000 0.00004 0.00004 -1.02095 D40 1.09852 0.00001 0.00000 0.00003 0.00003 1.09855 D41 -3.11963 0.00001 0.00000 0.00005 0.00005 -3.11958 D42 3.14018 0.00001 0.00000 0.00005 0.00005 3.14022 D43 -1.02350 0.00001 0.00000 0.00004 0.00004 -1.02346 D44 1.04154 0.00002 0.00000 0.00005 0.00005 1.04159 D45 1.04532 0.00001 0.00000 0.00004 0.00004 1.04536 D46 -3.11836 0.00001 0.00000 0.00003 0.00003 -3.11833 D47 -1.05332 0.00001 0.00000 0.00004 0.00004 -1.05328 D48 -0.05095 0.00002 0.00000 0.00007 0.00007 -0.05088 D49 3.13855 0.00001 0.00000 0.00004 0.00004 3.13858 D50 2.02517 0.00002 0.00000 0.00007 0.00007 2.02524 D51 -1.06852 0.00001 0.00000 0.00004 0.00004 -1.06848 D52 -2.15366 0.00002 0.00000 0.00008 0.00008 -2.15359 D53 1.03583 0.00001 0.00000 0.00004 0.00004 1.03587 D54 0.99788 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09704 0.00000 0.00000 0.00001 0.00001 3.09705 D56 -1.08706 -0.00000 0.00000 -0.00001 -0.00001 -1.08707 D57 -1.12090 -0.00001 0.00000 -0.00002 -0.00002 -1.12092 D58 0.97826 -0.00000 0.00000 -0.00000 -0.00000 0.97826 D59 3.07734 -0.00001 0.00000 -0.00002 -0.00002 3.07732 D60 3.08361 0.00000 0.00000 0.00002 0.00002 3.08362 D61 -1.10041 0.00001 0.00000 0.00003 0.00003 -1.10038 D62 0.99867 0.00000 0.00000 0.00001 0.00001 0.99868 D63 2.33303 0.00002 0.00000 0.00007 0.00007 2.33311 D64 -0.80518 0.00002 0.00000 0.00006 0.00006 -0.80511 D65 -1.81854 0.00002 0.00000 0.00008 0.00008 -1.81846 D66 1.32644 0.00002 0.00000 0.00007 0.00007 1.32651 D67 0.27071 0.00001 0.00000 0.00004 0.00004 0.27075 D68 -2.86750 0.00001 0.00000 0.00003 0.00003 -2.86747 D69 -0.01427 -0.00000 0.00000 -0.00002 -0.00002 -0.01429 D70 -3.14095 -0.00002 0.00000 -0.00005 -0.00005 -3.14100 D71 3.09535 0.00000 0.00000 0.00001 0.00001 3.09536 D72 -0.03133 -0.00001 0.00000 -0.00002 -0.00002 -0.03136 D73 2.84425 0.00001 0.00000 0.00002 0.00002 2.84428 D74 -0.29734 0.00002 0.00000 0.00006 0.00006 -0.29727 D75 -0.31297 0.00002 0.00000 0.00006 0.00006 -0.31290 D76 2.82863 0.00003 0.00000 0.00010 0.00010 2.82873 D77 3.12789 0.00001 0.00000 0.00003 0.00003 3.12792 D78 -0.03780 0.00001 0.00000 0.00003 0.00003 -0.03777 D79 -0.01370 -0.00000 0.00000 -0.00001 -0.00001 -0.01371 D80 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D81 -3.13103 -0.00002 0.00000 -0.00005 -0.00005 -3.13108 D82 0.00377 -0.00000 0.00000 -0.00001 -0.00001 0.00376 D83 0.01057 -0.00000 0.00000 -0.00002 -0.00002 0.01055 D84 -3.13781 0.00001 0.00000 0.00002 0.00002 -3.13779 D85 0.00681 0.00001 0.00000 0.00002 0.00002 0.00683 D86 3.13715 0.00000 0.00000 0.00001 0.00001 3.13716 D87 -3.11088 0.00001 0.00000 0.00002 0.00002 -3.11086 D88 0.01946 0.00000 0.00000 0.00001 0.00001 0.01947 D89 -3.14159 -0.00001 0.00000 -0.00003 -0.00003 3.14157 D90 0.00336 -0.00000 0.00000 -0.00002 -0.00002 0.00335 D91 0.01114 -0.00000 0.00000 -0.00001 -0.00001 0.01113 D92 -3.12709 -0.00000 0.00000 -0.00000 -0.00000 -3.12710 D93 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00645 -0.00000 0.00000 -0.00001 -0.00001 -0.00646 D96 3.13736 -0.00000 0.00000 -0.00001 -0.00001 3.13735 D97 -0.00060 0.00001 0.00000 0.00002 0.00002 -0.00058 D98 -3.13533 -0.00000 0.00000 -0.00002 -0.00002 -3.13535 D99 3.13876 0.00001 0.00000 0.00003 0.00003 3.13879 D100 0.00403 -0.00000 0.00000 -0.00001 -0.00001 0.00402 D101 -3.09684 -0.00001 0.00000 -0.00005 -0.00005 -3.09689 D102 0.02965 -0.00000 0.00000 -0.00001 -0.00001 0.02964 D103 -0.00074 -0.00001 0.00000 -0.00002 -0.00002 -0.00076 D104 3.12575 0.00001 0.00000 0.00002 0.00002 3.12577 D105 -0.03568 0.00001 0.00000 0.00003 0.00003 -0.03565 D106 3.09404 0.00001 0.00000 0.00004 0.00004 3.09408 D107 -3.13068 -0.00000 0.00000 -0.00000 -0.00000 -3.13068 D108 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00095 D109 3.14119 0.00001 0.00000 0.00003 0.00003 3.14122 D110 0.00220 0.00000 0.00000 0.00001 0.00001 0.00221 D111 0.01487 -0.00000 0.00000 -0.00001 -0.00001 0.01486 D112 -3.12413 -0.00001 0.00000 -0.00002 -0.00002 -3.12415 D113 -3.14088 -0.00000 0.00000 -0.00001 -0.00001 -3.14090 D114 -0.00129 -0.00000 0.00000 -0.00002 -0.00002 -0.00131 D115 -0.00190 0.00000 0.00000 0.00001 0.00001 -0.00189 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00018 -0.00001 0.00000 -0.00002 -0.00002 0.00016 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13938 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D120 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D121 3.13117 0.00001 0.00000 0.00002 0.00002 3.13119 D122 0.00125 0.00000 0.00000 0.00001 0.00001 0.00126 D123 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032821 0.000006 NO RMS Displacement 0.003149 0.000004 NO Predicted change in Energy=-9.280453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995607 7.966332 6.679437 2 9 0 -2.065750 10.759212 2.809105 3 9 0 2.433101 9.547512 0.023044 4 8 0 1.047751 8.401454 4.457997 5 7 0 1.086021 11.119025 5.116459 6 7 0 2.047670 10.820541 6.013729 7 7 0 2.791800 12.360586 4.528580 8 7 0 -0.521458 7.364414 6.469565 9 7 0 3.796883 4.332686 11.939822 10 6 0 3.044284 11.593021 5.619888 11 6 0 1.550875 12.027632 4.235699 12 6 0 -0.158340 10.398001 5.117843 13 6 0 -0.093931 9.162410 4.176118 14 6 0 -1.385448 8.298341 4.350929 15 6 0 -1.352066 7.071716 3.432375 16 6 0 -1.510470 7.858573 5.781072 17 6 0 -2.200294 7.300024 8.046951 18 6 0 -0.883289 7.048938 7.758703 19 6 0 3.017806 4.792470 11.242324 20 6 0 0.117681 6.480631 8.667968 21 6 0 -0.081333 6.469654 10.055751 22 6 0 0.864594 5.915325 10.903145 23 6 0 2.039645 5.365208 10.371181 24 6 0 2.253854 5.382042 8.986355 25 6 0 1.299413 5.935787 8.146762 26 6 0 0.035987 9.646604 2.741048 27 6 0 1.182501 9.354090 2.003216 28 6 0 1.320446 9.842876 0.711502 29 6 0 0.346383 10.629177 0.110981 30 6 0 -0.802596 10.928579 0.837061 31 6 0 -0.937253 10.436752 2.126069 32 1 0 3.988705 11.607553 6.145898 33 1 0 0.955948 12.407900 3.417200 34 1 0 0.911161 8.010022 5.340322 35 1 0 -2.250600 8.919233 4.100854 36 1 0 -2.737879 7.106177 8.964322 37 1 0 -0.974303 6.918713 10.480263 38 1 0 0.709661 5.911952 11.977323 39 1 0 3.166673 4.958607 8.579677 40 1 0 1.457017 5.946474 7.073534 41 1 0 1.966078 8.756263 2.452079 42 1 0 0.491524 10.995918 -0.899434 43 1 0 -1.596491 11.538477 0.418628 44 1 0 -0.968806 11.065894 4.820482 45 1 0 -0.327371 10.074270 6.146620 46 1 0 -0.458051 6.479463 3.638482 47 1 0 -2.234611 6.445563 3.588867 48 1 0 -1.326873 7.380922 2.384161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862539 0.000000 3 F 8.733760 5.428629 0.000000 4 O 4.633883 4.239311 4.785545 0.000000 5 N 5.389069 3.922629 5.497923 2.796467 0.000000 6 N 5.833037 5.214749 6.136568 3.045016 1.348686 7 N 7.578240 5.395997 5.323711 4.326824 2.190149 8 N 2.554949 5.225751 7.419769 2.753957 4.302556 9 N 9.328073 12.611135 13.079140 8.949319 9.998073 10 C 7.124310 5.891366 5.990185 3.939826 2.076753 11 C 6.567838 4.089503 4.967472 3.667657 1.348107 12 C 4.049898 3.016449 5.778916 2.424098 1.438163 13 C 4.014590 2.882113 4.876701 1.400695 2.470804 14 C 2.850401 2.982603 5.905280 2.437736 3.827591 15 C 3.747663 3.807288 5.663973 2.929031 5.016086 16 C 1.739052 4.189825 7.180470 2.930827 4.220667 17 C 1.716561 6.278465 9.534287 4.964226 5.828587 18 C 2.543287 6.297847 8.779620 4.056215 5.236912 19 C 8.188679 11.513633 12.199366 7.933031 9.015726 20 C 3.981724 7.576273 9.460530 4.720005 5.921621 21 C 4.704522 8.651711 10.791237 6.028394 6.883020 22 C 6.078444 9.877431 11.577115 6.910450 7.785451 23 C 6.763769 10.155519 11.168277 6.720744 7.850345 24 C 6.289456 9.259123 9.885555 5.574725 7.018041 25 C 4.972258 7.942314 8.962399 4.444079 6.007847 26 C 5.246407 2.379039 3.625399 2.349889 2.985494 27 C 6.422578 3.629733 2.349998 2.636593 3.580027 28 C 7.600393 4.087289 1.341348 4.023467 4.592076 29 C 7.836087 3.621487 2.352047 4.934695 5.083486 30 C 6.907790 2.348020 3.611053 4.787621 4.681495 31 C 5.574312 1.357948 4.070964 3.677032 3.674448 32 H 7.894539 6.964933 6.644773 4.666614 3.118328 33 H 6.781187 3.495513 4.678044 4.140446 2.136726 34 H 4.130130 4.777773 5.740524 0.974871 3.121954 35 H 2.848183 2.255729 6.241820 3.357792 4.123541 36 H 2.454993 7.189098 10.613463 6.026251 6.747682 37 H 4.430514 8.647969 11.308157 6.523413 7.117440 38 H 6.783589 10.735691 12.613180 7.927937 8.621294 39 H 7.115547 9.712095 9.737153 5.773325 7.367071 40 H 4.905201 7.331964 7.976818 3.610466 5.542839 41 H 6.566039 4.516073 2.596997 2.234484 3.668251 42 H 8.875684 4.510980 2.592020 5.978519 6.046450 43 H 7.342716 2.557701 4.511988 5.757554 5.425996 44 H 4.143781 2.311488 6.074032 3.361121 2.076714 45 H 3.441915 3.824934 6.737645 2.746037 2.037258 46 H 4.230529 4.646377 5.553654 2.575479 5.108239 47 H 3.527531 4.386811 6.642644 3.918520 5.933075 48 H 4.645081 3.484159 4.940282 3.313778 5.221200 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330476 6.301336 0.000000 9 N 8.959385 10.971959 7.600207 0.000000 10 C 1.321013 1.357887 5.596212 9.655074 0.000000 11 C 2.205735 1.317776 5.570486 11.118015 2.082099 12 C 2.418188 3.591976 3.340907 9.948429 3.454985 13 C 3.273021 4.322036 2.945415 9.936788 4.223829 14 C 4.573040 5.829476 2.471299 10.008710 5.664600 15 C 5.681133 6.807748 3.162294 10.314582 6.674976 16 C 4.635488 6.351880 1.302445 8.861720 5.892187 17 C 5.879901 7.931533 2.304514 7.741167 7.199032 18 C 5.085317 7.221743 1.375617 6.838406 6.375661 19 C 8.038470 10.119378 6.474605 1.142307 8.823830 20 C 5.441016 7.671982 2.454087 5.371705 6.632671 21 C 6.308788 8.573656 3.722235 4.812164 7.462925 22 C 7.026179 9.267717 4.865966 3.489665 8.056058 23 C 6.981985 9.145329 5.077271 2.571891 7.897452 24 C 6.201313 8.298266 4.238677 3.493573 7.108737 25 C 5.382429 7.523064 2.858240 4.816077 6.436922 26 C 4.016894 4.260924 4.406924 11.269406 4.596315 27 C 4.356973 4.243386 5.177892 11.436155 4.643207 28 C 5.440432 4.803523 6.533811 12.750299 5.488796 29 C 6.146009 5.337885 7.200238 13.837386 6.209325 30 C 5.910464 5.347676 6.671388 13.708841 6.173767 31 C 4.916397 4.835187 5.336488 12.489252 5.421842 32 H 2.098683 2.148338 6.200851 9.302153 1.081123 33 H 3.233192 2.146569 6.077533 12.079532 3.142771 34 H 3.105503 4.808652 1.935044 8.087249 4.179265 35 H 5.074367 6.119776 3.319366 10.911365 6.123105 36 H 6.738247 8.823942 3.347091 7.697335 8.046764 37 H 6.656313 8.900564 4.060716 5.619792 7.849933 38 H 7.838939 10.069952 5.827580 3.467914 8.839795 39 H 6.496039 8.446372 4.882908 3.475560 7.265726 40 H 5.022806 7.028461 2.507926 5.635605 6.042847 41 H 4.117432 4.240851 4.925979 10.627189 4.386882 42 H 7.088313 6.051192 8.277446 14.838146 7.026712 43 H 6.715691 6.068333 7.429155 14.620186 6.970859 44 H 3.253178 3.987930 4.076831 10.896462 4.125749 45 H 2.493070 4.192197 2.735925 9.139828 3.735252 46 H 5.546656 6.778009 2.966848 9.572114 6.506980 47 H 6.584703 7.818910 3.475284 10.515780 7.647751 48 H 6.032602 6.808748 4.164072 11.263005 6.878861 11 12 13 14 15 11 C 0.000000 12 C 2.520969 0.000000 13 C 3.304305 1.554889 0.000000 14 C 4.747934 2.550005 1.563711 0.000000 15 C 5.799439 3.915349 2.550893 1.532797 0.000000 16 C 5.398246 2.952427 2.506482 1.501444 2.482058 17 C 7.137729 4.727231 4.784203 3.914229 4.697438 18 C 6.566894 4.326190 4.233765 3.664163 4.351710 19 C 10.178028 8.889272 8.871896 8.897814 9.235044 20 C 7.243498 5.293899 5.235784 4.919379 5.470006 21 C 8.211469 6.310370 6.466929 6.131052 6.770993 22 C 9.071169 7.389891 7.530950 7.326185 7.878021 23 C 9.070332 7.599849 7.572958 7.521833 7.909671 24 C 8.199193 6.778193 6.552988 6.575446 6.834058 25 C 7.243633 5.586658 5.302689 5.215217 5.526854 26 C 3.193456 2.500303 1.520115 2.535746 3.005773 27 C 3.502500 3.548029 2.527355 3.636032 3.698074 28 C 4.152857 4.680899 3.803559 4.790917 4.714318 29 C 4.518824 5.037544 4.344033 5.138988 5.154796 30 C 4.277555 4.361384 3.843288 4.427769 4.681128 31 C 3.629355 3.091750 2.556921 3.118282 3.633452 32 H 3.125434 4.440483 5.150404 6.561578 7.514043 33 H 1.080964 2.858936 3.494482 4.821043 5.813950 34 H 4.215521 2.625981 1.921868 2.517228 3.105297 35 H 4.912386 2.756552 2.171641 1.093861 2.160450 36 H 8.060645 5.682036 5.843411 4.953152 5.702991 37 H 8.454120 6.444129 6.749183 6.296121 7.059663 38 H 9.901612 8.241998 8.489407 8.261127 8.866335 39 H 8.452932 7.254448 6.906144 7.053931 7.167911 40 H 6.711378 5.123495 4.598119 4.585135 4.734464 41 H 3.749073 3.783484 2.716782 3.879182 3.848215 42 H 5.343805 6.081731 5.428236 6.194051 6.128846 43 H 4.971440 5.044957 4.692773 5.099609 5.393919 44 H 2.759656 1.091495 2.191772 2.837855 4.245843 45 H 3.315878 1.091676 2.183772 2.738240 4.175219 46 H 5.930820 4.199199 2.760405 2.162398 1.092019 47 H 6.775528 4.719156 3.508366 2.175914 1.093364 48 H 5.770749 4.235712 2.811576 2.171006 1.093159 16 17 18 19 20 16 C 0.000000 17 C 2.433525 0.000000 18 C 2.227081 1.371362 0.000000 19 C 7.728619 6.612624 5.696122 0.000000 20 C 3.589397 2.535760 1.466860 4.229411 0.000000 21 C 4.716398 3.035586 2.501026 3.718275 1.402023 22 C 5.970994 4.412343 3.771961 2.451972 2.423523 23 C 6.315797 5.207940 4.266560 1.429586 2.799830 24 C 5.529664 4.939693 3.758635 2.453694 2.423118 25 C 4.145967 3.757534 2.480703 3.720558 1.401785 26 C 3.851017 6.217716 5.724491 10.233551 6.720003 27 C 4.874512 7.224211 6.535048 10.466033 7.335498 28 C 6.136130 8.524701 7.894655 11.801943 8.721049 29 C 6.578304 8.974879 8.533338 12.849531 9.512348 30 C 5.862531 8.191611 7.935191 12.669522 9.052859 31 C 4.509394 6.818444 6.573185 11.428321 7.717527 32 H 6.665498 7.776407 6.864287 8.565136 6.901521 33 H 5.689243 7.582008 7.137921 11.112092 7.962774 34 H 2.466069 4.184626 3.161060 7.044446 3.747249 35 H 2.120360 4.265683 4.329827 9.787077 5.693336 36 H 3.493667 1.080807 2.212757 6.608361 2.938258 37 H 4.822158 2.751265 2.726194 4.586783 2.160731 38 H 6.863807 5.083543 4.650482 2.668519 3.409643 39 H 6.173951 5.879657 4.630948 2.671975 3.408915 40 H 3.759330 4.019399 2.676176 4.598543 2.149736 41 H 4.896369 7.126141 6.260520 9.699804 6.872579 42 H 7.647227 10.047056 9.614161 13.866765 10.585970 43 H 6.504222 8.747593 8.633731 13.562918 9.827095 44 H 3.391614 5.109642 4.977589 9.822880 6.083440 45 H 2.538240 3.849096 3.472822 8.065595 4.412427 46 H 2.756850 4.810752 4.181070 8.529123 5.062331 47 H 2.706795 4.539360 4.424665 9.428468 5.597479 48 H 3.435239 5.730323 5.403025 10.200165 6.510261 21 22 23 24 25 21 C 0.000000 22 C 1.385690 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789195 2.426627 1.401397 0.000000 25 C 2.415723 2.790544 2.412788 1.386545 0.000000 26 C 7.975691 9.012705 8.975741 7.880944 6.677436 27 C 8.646420 9.546460 9.309604 8.104887 7.031474 28 C 10.032876 10.931745 10.671278 9.446877 8.399338 29 C 10.788096 11.788119 11.655394 10.485377 9.354675 30 C 10.265791 11.368301 11.398635 10.320705 9.098249 31 C 8.907880 10.036285 10.127406 9.099273 7.842838 32 H 7.632179 8.049405 7.785803 7.059383 6.588222 33 H 8.967110 9.909654 9.956493 9.058848 8.023401 34 H 5.058957 5.944318 5.794658 4.690699 3.511310 35 H 6.794627 8.062199 8.387747 7.527944 6.154098 36 H 2.941702 4.260865 5.275884 5.281148 4.282283 37 H 1.085936 2.137091 3.392515 3.874805 3.403110 38 H 2.151544 1.085299 2.155801 3.407525 3.875768 39 H 3.874481 3.407841 2.155227 1.085322 2.151501 40 H 3.396154 3.875288 3.398794 2.147654 1.084791 41 H 8.199774 8.983580 8.614920 7.359683 6.389753 42 H 11.867237 12.855056 12.693634 11.504357 10.396695 43 H 10.993762 12.149151 12.263118 11.230885 9.974991 44 H 7.022896 8.178539 8.506401 7.748949 6.521270 45 H 5.323072 6.429785 6.754624 6.061668 4.875863 46 H 6.428324 7.405604 7.267000 6.095777 4.869173 47 H 6.815994 7.961462 8.089265 7.100019 5.789957 48 H 7.825284 8.917600 8.898822 7.772136 6.495642 26 27 28 29 30 26 C 0.000000 27 C 1.394438 0.000000 28 C 2.409858 1.387972 0.000000 29 C 2.824721 2.430122 1.388414 0.000000 30 C 2.443736 2.789183 2.387849 1.391757 0.000000 31 C 1.396327 2.383403 2.729632 2.396942 1.386206 32 H 5.573356 5.487685 6.306056 7.116456 7.183405 33 H 2.988020 3.372897 3.746066 3.803486 3.455138 34 H 3.193831 3.607828 4.995282 5.875794 5.633320 35 H 2.758010 4.046649 5.009311 5.058391 4.097137 36 H 7.271674 8.299367 9.595236 10.015281 9.187407 37 H 8.267861 9.079824 10.452048 11.092059 10.445087 38 H 9.985501 10.561946 11.947550 12.774751 12.310926 39 H 8.115917 8.155186 9.443136 10.574886 10.551956 40 H 5.872029 6.115172 7.461639 8.463945 8.295831 41 H 2.145102 1.082991 2.151088 3.407633 3.872054 42 H 3.909127 3.405646 2.147494 1.084667 2.166725 43 H 3.411422 3.873662 3.386644 2.167079 1.085048 44 H 2.710727 3.936418 4.860058 4.909159 3.989250 45 H 3.451499 4.468352 5.684132 6.098426 5.398805 46 H 3.328700 3.691745 4.800293 5.505498 5.268900 47 H 4.015106 4.759251 5.697315 6.021615 5.451654 48 H 2.667971 3.214883 3.983379 4.303289 3.905670 31 32 33 34 35 31 C 0.000000 32 H 6.464894 0.000000 33 H 3.022690 4.157398 0.000000 34 H 4.431374 4.802339 4.800181 0.000000 35 H 2.815585 7.094942 4.787498 3.515634 0.000000 36 H 7.816437 8.570462 8.516054 5.221667 5.213246 37 H 9.064796 8.087236 9.151169 5.582555 6.806459 38 H 10.965097 8.786211 10.748660 6.963640 8.935639 39 H 9.407515 7.127937 9.329011 4.989177 8.068040 40 H 7.097361 6.270388 7.441094 2.749584 5.605404 41 H 3.370409 5.085781 3.909767 3.164123 4.530496 42 H 3.392306 7.889301 4.565382 6.930096 6.069164 43 H 2.136293 8.000050 4.032651 6.554493 4.565861 44 H 2.767070 5.160139 2.734018 3.625309 2.601734 45 H 4.082668 4.580334 3.813459 2.538740 3.036130 46 H 4.263468 7.235887 6.098747 2.667135 3.062596 47 H 4.444379 8.480224 6.764510 3.925685 2.526148 48 H 3.091361 7.763404 5.616845 3.760778 2.483286 36 37 38 39 40 36 H 0.000000 37 H 2.333114 0.000000 38 H 4.731794 2.467891 0.000000 39 H 6.294739 4.960033 4.299974 0.000000 40 H 4.745223 4.296786 4.960532 2.483399 0.000000 41 H 8.201177 8.744951 10.019928 7.308288 5.432486 42 H 11.083899 12.176607 13.845763 11.552450 9.486690 43 H 9.694170 11.088997 13.060611 11.514562 9.213153 44 H 5.998366 7.016571 8.977792 8.278447 6.096665 45 H 4.749691 5.399678 7.238606 6.655683 4.591504 46 H 5.827088 6.875276 8.439306 6.314035 3.968771 47 H 5.439228 7.021651 8.906159 7.502873 5.100991 48 H 6.735350 8.116946 9.916355 8.027701 5.638963 41 42 43 44 45 41 H 0.000000 42 H 4.292203 0.000000 43 H 4.956565 2.528134 0.000000 44 H 4.422360 5.903804 4.471425 0.000000 45 H 4.543862 7.153104 6.046856 1.775781 0.000000 46 H 3.530973 6.472460 6.103862 4.763753 4.385256 47 H 4.927211 6.948553 6.032859 4.946372 4.831892 48 H 3.569272 5.211215 4.606656 4.432031 4.733839 46 47 48 46 H 0.000000 47 H 1.777577 0.000000 48 H 1.772231 1.774881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344698 0.0740323 0.0661380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8504294775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.7960812993 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000507 0.000174 -0.000265 Rot= 1.000000 0.000002 0.000015 0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156584 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004729 -0.000002540 -0.000031162 2 9 0.000002598 0.000001586 -0.000003941 3 9 0.000004899 -0.000004693 -0.000005872 4 8 0.000012510 0.000015824 -0.000015335 5 7 -0.000003744 0.000014385 0.000013292 6 7 -0.000002048 0.000007952 -0.000001644 7 7 0.000008567 -0.000002925 -0.000004649 8 7 -0.000005705 0.000009488 0.000002622 9 7 0.035447478 -0.020914160 0.031732398 10 6 -0.000002721 -0.000001076 -0.000002822 11 6 -0.000001937 -0.000006712 0.000001974 12 6 -0.000004497 -0.000016754 -0.000005716 13 6 -0.000001947 -0.000037460 0.000000132 14 6 0.000021666 0.000009332 -0.000002620 15 6 -0.000001328 -0.000009562 0.000012547 16 6 -0.000034307 0.000023500 0.000004275 17 6 0.000031578 0.000001960 -0.000002069 18 6 -0.000041306 -0.000005168 -0.000014998 19 6 -0.034489450 0.020359418 -0.030878691 20 6 0.000084723 -0.000056461 0.000087778 21 6 -0.000075391 0.000059777 -0.000152256 22 6 0.000457712 -0.000219704 -0.000207303 23 6 -0.001132235 0.000665500 -0.001016563 24 6 -0.000082539 0.000000504 0.000547151 25 6 -0.000148810 0.000070431 -0.000052499 26 6 0.000008986 0.000032796 0.000013474 27 6 -0.000002681 -0.000003900 -0.000002394 28 6 -0.000005143 0.000004229 0.000005036 29 6 -0.000003265 -0.000010294 -0.000004746 30 6 0.000001710 0.000004041 0.000001783 31 6 0.000003111 0.000009079 0.000004909 32 1 -0.000000462 -0.000000157 0.000000143 33 1 -0.000005119 0.000009142 0.000008068 34 1 -0.000010456 -0.000011059 0.000011476 35 1 0.000000662 -0.000006205 -0.000013184 36 1 0.000002812 -0.000001032 -0.000004055 37 1 -0.000013532 0.000006603 -0.000014127 38 1 -0.000013547 -0.000002241 0.000017842 39 1 0.000016499 -0.000000363 -0.000013462 40 1 -0.000011755 0.000011535 -0.000005939 41 1 -0.000002422 -0.000003906 0.000000084 42 1 0.000001185 0.000001123 0.000000221 43 1 0.000000007 -0.000000594 -0.000000594 44 1 -0.000002830 -0.000004042 0.000000283 45 1 0.000000519 0.000000345 -0.000000670 46 1 0.000001082 -0.000000004 -0.000000196 47 1 -0.000002107 0.000004256 -0.000003774 48 1 -0.000002289 -0.000001793 -0.000004213 ------------------------------------------------------------------- Cartesian Forces: Max 0.035447478 RMS 0.006044885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970027 RMS 0.003224482 Search for a local minimum. Step number 56 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313664 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64693 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49024 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59954 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93831 -0.00000 0.00000 -0.00000 -0.00000 2.93831 R19 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95498 -0.00001 0.00000 -0.00001 -0.00001 2.95498 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89657 0.00000 0.00000 0.00000 0.00000 2.89657 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77202 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63511 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56262 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86092 -0.00001 0.00000 -0.00001 -0.00001 1.86091 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26125 -0.00000 0.00000 -0.00000 -0.00000 2.26124 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21140 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94118 -0.00000 0.00000 -0.00000 -0.00000 1.94118 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85829 A18 1.93051 0.00000 0.00000 0.00000 0.00000 1.93051 A19 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86854 0.00000 0.00000 0.00000 0.00000 1.86854 A24 1.91472 0.00000 0.00000 0.00000 0.00000 1.91472 A25 1.89884 0.00000 0.00000 0.00000 0.00000 1.89884 A26 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A27 1.93608 0.00000 0.00000 0.00000 0.00000 1.93609 A28 1.91464 -0.00001 0.00000 -0.00001 -0.00001 1.91463 A29 1.89024 0.00001 0.00000 0.00001 0.00001 1.89025 A30 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A31 1.91183 -0.00001 0.00000 -0.00001 -0.00001 1.91182 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A33 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A34 1.93365 -0.00000 0.00000 -0.00000 -0.00000 1.93364 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89992 0.00000 0.00000 0.00000 0.00000 1.89993 A37 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A38 1.89424 -0.00000 0.00000 -0.00000 -0.00000 1.89424 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15484 A42 1.92684 0.00002 0.00000 0.00002 0.00002 1.92686 A43 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11222 A44 2.24368 -0.00001 0.00000 -0.00001 -0.00001 2.24367 A45 1.99061 -0.00002 0.00000 -0.00002 -0.00002 1.99059 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20929 0.00001 0.00000 0.00001 0.00001 2.20930 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08906 0.00005 0.00000 0.00005 0.00005 2.08911 A50 2.07677 -0.00009 0.00000 -0.00009 -0.00009 2.07669 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A53 2.08025 0.00003 0.00000 0.00003 0.00003 2.08028 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09715 0.00002 0.00000 0.00002 0.00002 2.09717 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10642 -0.00003 0.00000 -0.00003 -0.00003 2.10640 A64 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A65 2.09786 0.00003 0.00000 0.00003 0.00003 2.09789 A66 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05352 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13978 0.00000 0.00000 0.00000 0.00000 3.13978 A85 3.14478 -0.00001 0.00000 -0.00001 -0.00001 3.14477 D1 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D2 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10396 -0.00000 0.00000 -0.00000 -0.00000 -3.10396 D5 1.19151 0.00000 0.00000 0.00000 0.00000 1.19152 D6 -0.92647 0.00001 0.00000 0.00000 0.00000 -0.92647 D7 -3.03029 0.00001 0.00000 0.00001 0.00001 -3.03028 D8 0.01231 -0.00001 0.00000 -0.00001 -0.00001 0.01231 D9 3.04885 -0.00001 0.00000 -0.00001 -0.00001 3.04884 D10 -0.01514 0.00001 0.00000 0.00001 0.00001 -0.01513 D11 3.12909 0.00001 0.00000 0.00001 0.00001 3.12910 D12 -3.03909 0.00001 0.00000 0.00001 0.00001 -3.03908 D13 0.10514 0.00001 0.00000 0.00001 0.00001 0.10515 D14 -1.58896 0.00001 0.00000 0.00001 0.00001 -1.58895 D15 2.55407 0.00001 0.00000 0.00001 0.00001 2.55407 D16 0.50182 0.00001 0.00000 0.00001 0.00001 0.50182 D17 1.42427 0.00000 0.00000 0.00000 0.00000 1.42427 D18 -0.71589 0.00000 0.00000 0.00000 0.00000 -0.71589 D19 -2.76814 0.00000 0.00000 0.00000 0.00000 -2.76814 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00604 D21 3.12781 0.00000 0.00000 0.00000 0.00000 3.12781 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 -0.00000 0.00000 -0.00000 -0.00000 0.01045 D25 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D26 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D28 0.01388 0.00000 0.00000 0.00000 0.00000 0.01388 D29 -3.14142 0.00002 0.00000 0.00002 0.00002 -3.14140 D30 0.88108 0.00001 0.00000 0.00001 0.00001 0.88109 D31 3.00752 0.00000 0.00000 0.00000 0.00000 3.00752 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16152 D33 3.01103 0.00001 0.00000 0.00001 0.00001 3.01104 D34 -1.14572 0.00000 0.00000 0.00000 0.00000 -1.14572 D35 0.96842 0.00000 0.00000 0.00000 0.00000 0.96843 D36 -1.17305 0.00001 0.00000 0.00001 0.00001 -1.17304 D37 0.95338 0.00000 0.00000 0.00000 0.00000 0.95338 D38 3.06753 0.00000 0.00000 0.00000 0.00000 3.06753 D39 -1.02095 0.00001 0.00000 0.00001 0.00001 -1.02094 D40 1.09855 0.00001 0.00000 0.00001 0.00001 1.09856 D41 -3.11958 0.00001 0.00000 0.00001 0.00001 -3.11957 D42 3.14022 0.00001 0.00000 0.00001 0.00001 3.14023 D43 -1.02346 0.00001 0.00000 0.00001 0.00001 -1.02345 D44 1.04159 0.00001 0.00000 0.00001 0.00001 1.04160 D45 1.04536 0.00001 0.00000 0.00001 0.00001 1.04537 D46 -3.11833 0.00001 0.00000 0.00001 0.00001 -3.11832 D47 -1.05328 0.00001 0.00000 0.00001 0.00001 -1.05327 D48 -0.05088 0.00002 0.00000 0.00002 0.00002 -0.05086 D49 3.13858 0.00001 0.00000 0.00001 0.00001 3.13859 D50 2.02524 0.00002 0.00000 0.00002 0.00002 2.02526 D51 -1.06848 0.00001 0.00000 0.00001 0.00001 -1.06847 D52 -2.15359 0.00002 0.00000 0.00002 0.00002 -2.15357 D53 1.03587 0.00001 0.00000 0.00001 0.00001 1.03589 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09705 -0.00000 0.00000 -0.00000 -0.00000 3.09705 D56 -1.08707 -0.00001 0.00000 -0.00001 -0.00001 -1.08708 D57 -1.12092 0.00000 0.00000 0.00000 0.00000 -1.12092 D58 0.97826 0.00000 0.00000 0.00000 0.00000 0.97826 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08362 0.00000 0.00000 0.00000 0.00000 3.08363 D61 -1.10038 0.00001 0.00000 0.00001 0.00001 -1.10038 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99868 D63 2.33311 0.00002 0.00000 0.00002 0.00002 2.33313 D64 -0.80511 0.00002 0.00000 0.00002 0.00002 -0.80510 D65 -1.81846 0.00002 0.00000 0.00002 0.00002 -1.81844 D66 1.32651 0.00002 0.00000 0.00002 0.00002 1.32652 D67 0.27075 0.00001 0.00000 0.00001 0.00001 0.27076 D68 -2.86747 0.00001 0.00000 0.00001 0.00001 -2.86746 D69 -0.01429 -0.00001 0.00000 -0.00000 -0.00000 -0.01429 D70 -3.14100 -0.00002 0.00000 -0.00002 -0.00002 -3.14102 D71 3.09536 0.00000 0.00000 0.00000 0.00000 3.09536 D72 -0.03136 -0.00001 0.00000 -0.00001 -0.00001 -0.03136 D73 2.84428 0.00000 0.00000 0.00000 0.00000 2.84428 D74 -0.29727 0.00001 0.00000 0.00001 0.00001 -0.29726 D75 -0.31290 0.00001 0.00000 0.00001 0.00001 -0.31289 D76 2.82873 0.00002 0.00000 0.00002 0.00002 2.82876 D77 3.12792 0.00001 0.00000 0.00001 0.00001 3.12793 D78 -0.03777 0.00001 0.00000 0.00001 0.00001 -0.03776 D79 -0.01371 -0.00000 0.00000 -0.00000 -0.00000 -0.01371 D80 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D81 -3.13108 -0.00002 0.00000 -0.00001 -0.00001 -3.13110 D82 0.00376 -0.00000 0.00000 -0.00000 -0.00000 0.00376 D83 0.01055 -0.00001 0.00000 -0.00001 -0.00001 0.01055 D84 -3.13779 0.00001 0.00000 0.00001 0.00001 -3.13779 D85 0.00683 0.00001 0.00000 0.00001 0.00001 0.00684 D86 3.13716 0.00000 0.00000 0.00000 0.00000 3.13716 D87 -3.11086 0.00001 0.00000 0.00001 0.00001 -3.11085 D88 0.01947 0.00000 0.00000 0.00000 0.00000 0.01947 D89 3.14157 -0.00001 0.00000 -0.00001 -0.00001 3.14156 D90 0.00335 -0.00001 0.00000 -0.00001 -0.00001 0.00334 D91 0.01113 -0.00001 0.00000 -0.00001 -0.00001 0.01112 D92 -3.12710 -0.00000 0.00000 -0.00000 -0.00000 -3.12710 D93 3.13851 0.00000 0.00000 0.00000 0.00000 3.13851 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D96 3.13735 -0.00000 0.00000 -0.00000 -0.00000 3.13734 D97 -0.00058 0.00001 0.00000 0.00001 0.00001 -0.00057 D98 -3.13535 -0.00000 0.00000 -0.00000 -0.00000 -3.13535 D99 3.13879 0.00001 0.00000 0.00001 0.00001 3.13880 D100 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D101 -3.09689 -0.00001 0.00000 -0.00001 -0.00001 -3.09691 D102 0.02964 -0.00000 0.00000 -0.00000 -0.00000 0.02964 D103 -0.00076 -0.00001 0.00000 -0.00000 -0.00000 -0.00077 D104 3.12577 0.00000 0.00000 0.00000 0.00000 3.12578 D105 -0.03565 0.00001 0.00000 0.00001 0.00001 -0.03564 D106 3.09408 0.00001 0.00000 0.00001 0.00001 3.09409 D107 -3.13068 0.00000 0.00000 0.00000 0.00000 -3.13068 D108 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D109 3.14122 0.00001 0.00000 0.00001 0.00001 3.14123 D110 0.00221 0.00000 0.00000 0.00000 0.00000 0.00222 D111 0.01486 -0.00000 0.00000 -0.00000 -0.00000 0.01486 D112 -3.12415 -0.00001 0.00000 -0.00001 -0.00001 -3.12416 D113 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D114 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D115 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13939 -0.00000 0.00000 -0.00000 -0.00000 -3.13939 D120 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D121 3.13119 0.00000 0.00000 0.00000 0.00000 3.13119 D122 0.00126 0.00000 0.00000 0.00000 0.00000 0.00126 D123 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033067 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.171223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996177 7.966752 6.678795 2 9 0 -2.065801 10.759658 2.808552 3 9 0 2.433151 9.547535 0.022833 4 8 0 1.047370 8.401609 4.457683 5 7 0 1.085799 11.119174 5.116170 6 7 0 2.047364 10.820607 6.013500 7 7 0 2.791715 12.360611 4.528419 8 7 0 -0.522047 7.364711 6.469121 9 7 0 3.814381 4.321954 11.956348 10 6 0 3.044065 11.593013 5.619734 11 6 0 1.550781 12.027757 4.235455 12 6 0 -0.158619 10.398241 5.117451 13 6 0 -0.094229 9.162655 4.175718 14 6 0 -1.385820 8.298682 4.350416 15 6 0 -1.352450 7.072055 3.431864 16 6 0 -1.510987 7.858923 5.780549 17 6 0 -2.200985 7.300394 8.046372 18 6 0 -0.883976 7.049245 7.758237 19 6 0 3.017315 4.792393 11.242634 20 6 0 0.116928 6.480893 8.667599 21 6 0 -0.082135 6.469901 10.055301 22 6 0 0.863818 5.915500 10.902744 23 6 0 2.038744 5.365428 10.370979 24 6 0 2.253006 5.382265 8.986365 25 6 0 1.298647 5.936032 8.146573 26 6 0 0.035841 9.646854 2.740662 27 6 0 1.182384 9.354237 2.002916 28 6 0 1.320470 9.843008 0.711211 29 6 0 0.346526 10.629397 0.110616 30 6 0 -0.802479 10.928908 0.836610 31 6 0 -0.937280 10.437092 2.125608 32 1 0 3.988452 11.607463 6.145806 33 1 0 0.955936 12.408084 3.416924 34 1 0 0.910666 8.010175 5.339999 35 1 0 -2.250911 8.919627 4.100267 36 1 0 -2.738646 7.106575 8.963702 37 1 0 -0.975117 6.918976 10.479780 38 1 0 0.708813 5.912125 11.976922 39 1 0 3.165865 4.958805 8.579774 40 1 0 1.456377 5.946696 7.073361 41 1 0 1.965869 8.756334 2.451838 42 1 0 0.491776 10.996122 -0.899790 43 1 0 -1.596286 11.538877 0.418116 44 1 0 -0.969012 11.066198 4.820036 45 1 0 -0.327755 10.074508 6.146209 46 1 0 -0.458495 6.479737 3.638042 47 1 0 -2.235055 6.445970 3.588285 48 1 0 -1.327152 7.381257 2.383649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862583 0.000000 3 F 8.733746 5.428631 0.000000 4 O 4.633867 4.239323 4.785543 0.000000 5 N 5.389072 3.922618 5.497953 2.796469 0.000000 6 N 5.833045 5.214741 6.136582 3.045014 1.348684 7 N 7.578247 5.395967 5.323746 4.326828 2.190153 8 N 2.554943 5.225763 7.419740 2.753926 4.302515 9 N 9.355256 12.637355 13.100507 8.973846 10.021746 10 C 7.124318 5.891345 5.990200 3.939824 2.076753 11 C 6.567839 4.089473 4.967521 3.667663 1.348106 12 C 4.049898 3.016451 5.778936 2.424096 1.438166 13 C 4.014584 2.882128 4.876703 1.400694 2.470806 14 C 2.850400 2.982637 5.905264 2.437727 3.827591 15 C 3.747651 3.807335 5.663944 2.929019 5.016086 16 C 1.739041 4.189850 7.180454 2.930815 4.220656 17 C 1.716575 6.278498 9.534256 4.964189 5.828560 18 C 2.543306 6.297877 8.779593 4.056185 5.236874 19 C 8.189461 11.514341 12.199859 7.933642 9.016234 20 C 3.981776 7.576316 9.460506 4.719986 5.921571 21 C 4.704572 8.651724 10.791150 6.028317 6.882937 22 C 6.078564 9.877474 11.577001 6.910372 7.785367 23 C 6.763840 10.155555 11.168245 6.720736 7.850268 24 C 6.289545 9.259256 9.885688 5.574851 7.018042 25 C 4.972294 7.942376 8.962433 4.444110 6.007795 26 C 5.246405 2.379042 3.625404 2.349891 2.985495 27 C 6.422565 3.629733 2.350002 2.636590 3.580040 28 C 7.600385 4.087288 1.341352 4.023464 4.592095 29 C 7.836091 3.621484 2.352049 4.934695 5.083501 30 C 6.907807 2.348016 3.611056 4.787624 4.681499 31 C 5.574330 1.357947 4.070968 3.677037 3.674445 32 H 7.894549 6.964913 6.644777 4.666607 3.118328 33 H 6.781182 3.495471 4.678115 4.140456 2.136724 34 H 4.130096 4.777786 5.740530 0.974880 3.121962 35 H 2.848192 2.255772 6.241809 3.357789 4.123554 36 H 2.455000 7.189131 10.613430 6.026212 6.747653 37 H 4.430576 8.648016 11.308110 6.523367 7.117398 38 H 6.783700 10.735738 12.613080 7.927869 8.621217 39 H 7.115633 9.712220 9.737276 5.773435 7.367046 40 H 4.905257 7.332048 7.976846 3.610492 5.542784 41 H 6.566012 4.516073 2.597002 2.234476 3.668270 42 H 8.875689 4.510977 2.592021 5.978519 6.046468 43 H 7.342744 2.557696 4.511990 5.757558 5.425997 44 H 4.143785 2.311489 6.074060 3.361121 2.076716 45 H 3.441913 3.824943 6.737658 2.746030 2.037263 46 H 4.230511 4.646419 5.553623 2.575467 5.108236 47 H 3.527512 4.386860 6.642613 3.918507 5.933072 48 H 4.645076 3.484213 4.940252 3.313773 5.221210 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330437 6.301298 0.000000 9 N 8.981775 10.992724 7.627099 0.000000 10 C 1.321013 1.357886 5.596173 9.675452 0.000000 11 C 2.205730 1.317778 5.570446 11.140712 2.082096 12 C 2.418193 3.591981 3.340867 9.973791 3.454990 13 C 3.273021 4.322036 2.945390 9.962319 4.223826 14 C 4.573041 5.829473 2.471298 10.035270 5.664597 15 C 5.681129 6.807743 3.162301 10.340504 6.674967 16 C 4.635483 6.351872 1.302451 8.888768 5.892181 17 C 5.879876 7.931510 2.304493 7.768117 7.199007 18 C 5.085276 7.221706 1.375620 6.865625 6.375619 19 C 8.038906 10.119758 6.475364 1.168766 8.824180 20 C 5.440951 7.671922 2.454125 5.398893 6.632600 21 C 6.308690 8.573559 3.722217 4.838439 7.462819 22 C 7.026064 9.267592 4.865989 3.515009 8.055919 23 C 6.981882 9.145221 5.077330 2.599061 7.897330 24 C 6.201273 8.298241 4.238813 3.518941 7.108683 25 C 5.382346 7.522998 2.858303 4.842371 6.436834 26 C 4.016888 4.260916 4.406906 11.294281 4.596303 27 C 4.356973 4.243396 5.177865 11.459585 4.643205 28 C 5.440436 4.803537 6.533785 12.773204 5.488797 29 C 6.146011 5.337888 7.200221 13.861141 6.209320 30 C 5.910458 5.347660 6.671380 13.733747 6.173751 31 C 4.916390 4.835167 5.336483 12.514657 5.421824 32 H 2.098683 2.148337 6.200813 9.320479 1.081123 33 H 3.233187 2.146570 6.077495 12.102808 3.142768 34 H 3.105514 4.808670 1.934996 8.112374 4.179279 35 H 5.074382 6.119785 3.319368 10.938207 6.123115 36 H 6.738221 8.823918 3.347070 7.723484 8.046738 37 H 6.656259 8.900512 4.060707 5.644826 7.849873 38 H 7.838834 10.069838 5.827598 3.489072 8.839668 39 H 6.495963 8.446313 4.883026 3.496770 7.265631 40 H 5.022707 7.028383 2.507995 5.660701 6.042738 41 H 4.117439 4.240876 4.925942 10.649715 4.386892 42 H 7.088317 6.051199 8.277428 14.861510 7.026709 43 H 6.715685 6.068311 7.429153 14.645480 6.970840 44 H 3.253182 3.987934 4.076796 10.922116 4.125753 45 H 2.493083 4.192208 2.735876 9.165526 3.735265 46 H 5.546646 6.778002 2.966854 9.597276 6.506967 47 H 6.584697 7.818904 3.475298 10.541897 7.647742 48 H 6.032604 6.808750 4.164078 11.288546 6.878857 11 12 13 14 15 11 C 0.000000 12 C 2.520969 0.000000 13 C 3.304306 1.554889 0.000000 14 C 4.747930 2.550002 1.563706 0.000000 15 C 5.799439 3.915348 2.550891 1.532797 0.000000 16 C 5.398233 2.952412 2.506472 1.501444 2.482059 17 C 7.137702 4.727208 4.784182 3.914225 4.697429 18 C 6.566856 4.326160 4.233750 3.664175 4.351723 19 C 10.178495 8.889880 8.872552 8.898557 9.235791 20 C 7.243447 5.293873 5.235783 4.919418 5.470052 21 C 8.211381 6.310315 6.466882 6.131048 6.770984 22 C 9.071072 7.389856 7.530919 7.326215 7.878040 23 C 9.070247 7.599814 7.572962 7.521887 7.909747 24 C 8.199197 6.778234 6.553105 6.575603 6.834266 25 C 7.243585 5.586637 5.302724 5.215292 5.526965 26 C 3.193455 2.500304 1.520116 2.535743 3.005777 27 C 3.502522 3.548036 2.527353 3.636018 3.698057 28 C 4.152887 4.680912 3.803560 4.790904 4.714301 29 C 4.518843 5.037559 4.344037 5.138985 5.154792 30 C 4.277552 4.361394 3.843294 4.427777 4.681145 31 C 3.629341 3.091754 2.556928 3.118294 3.633476 32 H 3.125432 4.440488 5.150399 6.561574 7.514029 33 H 1.080964 2.858932 3.494485 4.821038 5.813955 34 H 4.215534 2.625977 1.921867 2.517212 3.105277 35 H 4.912393 2.756564 2.171643 1.093861 2.160444 36 H 8.060616 5.682011 5.843389 4.953146 5.702978 37 H 8.454076 6.444108 6.749167 6.296139 7.059670 38 H 9.901523 8.241967 8.489381 8.261157 8.866356 39 H 8.452910 7.254470 6.906249 7.054082 7.168122 40 H 6.711328 5.123480 4.598163 4.585231 4.734601 41 H 3.749106 3.783490 2.716774 3.879157 3.848179 42 H 5.343829 6.081748 5.428240 6.194046 6.128841 43 H 4.971430 5.044966 4.692780 5.099623 5.393944 44 H 2.759653 1.091494 2.191773 2.837855 4.245848 45 H 3.315880 1.091675 2.183769 2.738235 4.175212 46 H 5.930819 4.199196 2.760404 2.162399 1.092019 47 H 6.775525 4.719151 3.508361 2.175911 1.093363 48 H 5.770758 4.235721 2.811582 2.171010 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.433518 0.000000 18 C 2.227099 1.371354 0.000000 19 C 7.729392 6.613381 5.696883 0.000000 20 C 3.589448 2.535789 1.466892 4.230140 0.000000 21 C 4.716409 3.035629 2.501019 3.718922 1.401950 22 C 5.971054 4.412461 3.772014 2.452436 2.423507 23 C 6.315866 5.207993 4.266609 1.430298 2.799847 24 C 5.529805 4.939721 3.758694 2.454153 2.423103 25 C 4.146037 3.757518 2.480703 3.721200 1.401714 26 C 3.851011 6.217702 5.724481 10.234183 6.720005 27 C 4.874497 7.224183 6.535024 10.466603 7.335483 28 C 6.136117 8.524677 7.894635 11.802494 8.721035 29 C 6.578299 8.974870 8.533330 12.850119 9.512348 30 C 5.862535 8.191617 7.935196 12.670160 9.052874 31 C 4.509400 6.818451 6.573192 11.428981 7.717546 32 H 6.665493 7.776382 6.864243 8.565392 6.901439 33 H 5.689226 7.581980 7.137886 11.112595 7.962733 34 H 2.466043 4.184569 3.161012 7.045083 3.747219 35 H 2.120360 4.265695 4.329847 9.787833 5.693383 36 H 3.493657 1.080805 2.212743 6.609089 2.938274 37 H 4.822181 2.751310 2.726183 4.587354 2.160666 38 H 6.863860 5.083644 4.650519 2.668738 3.409610 39 H 6.174082 5.879680 4.630990 2.672186 3.408883 40 H 3.759418 4.019396 2.676177 4.599106 2.149671 41 H 4.896345 7.126096 6.260482 9.700333 6.872547 42 H 7.647221 10.047048 9.614153 13.867337 10.585969 43 H 6.504231 8.747611 8.633745 13.563575 9.827120 44 H 3.391598 5.109626 4.977566 9.823502 6.083423 45 H 2.538220 3.849067 3.472783 8.066212 4.412393 46 H 2.756851 4.810730 4.181073 8.529841 5.062367 47 H 2.706793 4.539355 4.424687 9.429250 5.597542 48 H 3.435242 5.730319 5.403039 10.200893 6.510304 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788989 2.426251 1.401195 0.000000 25 C 2.415537 2.790337 2.412740 1.386619 0.000000 26 C 7.975644 9.012665 8.975743 7.881075 6.677480 27 C 8.646347 9.546378 9.309588 8.105020 7.031512 28 C 10.032805 10.931660 10.671258 9.447012 8.399377 29 C 10.788046 11.788064 11.655386 10.485513 9.354721 30 C 10.265763 11.368283 11.398642 10.320840 9.098301 31 C 8.907857 10.036278 10.127420 9.099406 7.842890 32 H 7.632062 8.049239 7.785657 7.059295 6.588114 33 H 8.967031 9.909573 9.956422 9.058874 8.023371 34 H 5.058871 5.944240 5.794653 4.690818 3.511332 35 H 6.794644 8.062258 8.387806 7.528091 6.154168 36 H 2.941767 4.261020 5.275933 5.281131 4.282242 37 H 1.085941 2.137181 3.392448 3.874603 3.402945 38 H 2.151589 1.085309 2.155608 3.407156 3.875571 39 H 3.874286 3.407473 2.155031 1.085332 2.151544 40 H 3.395988 3.875084 3.398722 2.147740 1.084793 41 H 8.199680 8.983466 8.614891 7.359812 6.389780 42 H 11.867185 12.854997 12.693622 11.504494 10.396741 43 H 10.993749 12.149153 12.263132 11.231021 9.975047 44 H 7.022856 8.178527 8.506371 7.748987 6.521252 45 H 5.323018 6.429760 6.754586 6.061679 4.875819 46 H 6.428294 7.405590 7.267071 6.096002 4.869292 47 H 6.816006 7.961515 8.089367 7.100241 5.790084 48 H 7.825272 8.917610 8.898891 7.772346 6.495751 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409859 1.387972 0.000000 29 C 2.824723 2.430122 1.388413 0.000000 30 C 2.443738 2.789182 2.387848 1.391757 0.000000 31 C 1.396328 2.383402 2.729633 2.396943 1.386206 32 H 5.573341 5.487676 6.306049 7.116443 7.183385 33 H 2.988026 3.372933 3.746116 3.803523 3.455142 34 H 3.193836 3.607833 4.995287 5.875800 5.633327 35 H 2.758010 4.046639 5.009302 5.058390 4.097148 36 H 7.271658 8.299337 9.595212 10.015273 9.187414 37 H 8.267847 9.079787 10.452015 11.092048 10.445098 38 H 9.985469 10.561875 11.947477 12.774706 12.310916 39 H 8.116038 8.155310 9.443262 10.575014 10.552083 40 H 5.872084 6.115212 7.461680 8.463999 8.295898 41 H 2.145100 1.082991 2.151089 3.407633 3.872053 42 H 3.909129 3.405646 2.147494 1.084668 2.166726 43 H 3.411424 3.873661 3.386643 2.167079 1.085048 44 H 2.710731 3.936430 4.860079 4.909183 3.989268 45 H 3.451499 4.468354 5.684140 6.098438 5.398815 46 H 3.328706 3.691730 4.800276 5.505495 5.268915 47 H 4.015108 4.759233 5.697297 6.021612 5.451672 48 H 2.667983 3.214868 3.983362 4.303289 3.905693 31 32 33 34 35 31 C 0.000000 32 H 6.464874 0.000000 33 H 3.022676 4.157396 0.000000 34 H 4.431382 4.802350 4.800194 0.000000 35 H 2.815601 7.094952 4.787500 3.515624 0.000000 36 H 7.816444 8.570436 8.516024 5.221608 5.213256 37 H 9.064809 8.087166 9.151131 5.582494 6.806500 38 H 10.965096 8.786058 10.748586 6.963570 8.935699 39 H 9.407640 7.127798 9.329017 4.989281 8.068182 40 H 7.097430 6.270251 7.441068 2.749598 5.605497 41 H 3.370408 5.085782 3.909812 3.164124 4.530477 42 H 3.392307 7.889290 4.565425 6.930102 6.069163 43 H 2.136293 8.000027 4.032643 6.554501 4.565878 44 H 2.767079 5.160144 2.734009 3.625304 2.601749 45 H 4.082674 4.580348 3.813455 2.538726 3.036142 46 H 4.263491 7.235868 6.098754 2.667114 3.062593 47 H 4.444402 8.480210 6.764510 3.925660 2.526135 48 H 3.091394 7.763394 5.616862 3.760768 2.483283 36 37 38 39 40 36 H 0.000000 37 H 2.333178 0.000000 38 H 4.731931 2.467955 0.000000 39 H 6.294725 4.959841 4.299597 0.000000 40 H 4.745200 4.296648 4.960338 2.483457 0.000000 41 H 8.201130 8.744892 10.019827 7.308407 5.432506 42 H 11.083892 12.176596 13.845715 11.552579 9.486743 43 H 9.694190 11.089023 13.060621 11.514691 9.213226 44 H 5.998349 7.016566 8.977783 8.278471 6.096662 45 H 4.749661 5.399657 7.238585 6.655676 4.591467 46 H 5.827063 6.875260 8.439295 6.314264 3.968914 47 H 5.439219 7.021672 8.906210 7.503103 5.101147 48 H 6.735344 8.116956 9.916369 8.027916 5.639095 41 42 43 44 45 41 H 0.000000 42 H 4.292203 0.000000 43 H 4.956564 2.528134 0.000000 44 H 4.422371 5.903831 4.471443 0.000000 45 H 4.543861 7.153119 6.046867 1.775781 0.000000 46 H 3.530936 6.472454 6.103884 4.763755 4.385245 47 H 4.927176 6.948547 6.032886 4.946371 4.831879 48 H 3.569240 5.211211 4.606687 4.432047 4.733842 46 47 48 46 H 0.000000 47 H 1.777578 0.000000 48 H 1.772232 1.774880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343231 0.0739786 0.0660853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9653361653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9109689476 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000540 -0.000254 0.000377 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245538 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003462 -0.000018390 0.000001889 2 9 -0.000000350 -0.000000417 0.000000971 3 9 -0.000002888 -0.000002895 -0.000000098 4 8 0.000007665 0.000005141 -0.000001181 5 7 -0.000011155 0.000012413 0.000012494 6 7 -0.000000656 0.000002622 0.000002842 7 7 0.000000090 -0.000006654 -0.000004682 8 7 0.000001924 -0.000003211 -0.000001836 9 7 -0.009848877 0.005812239 -0.008815751 10 6 0.000000244 -0.000001404 -0.000000321 11 6 0.000001830 -0.000001584 -0.000002675 12 6 0.000001618 -0.000012964 -0.000007191 13 6 0.000002619 -0.000027593 -0.000002314 14 6 0.000019032 0.000011683 -0.000004993 15 6 -0.000003256 -0.000014762 0.000015203 16 6 -0.000001876 0.000014974 0.000004979 17 6 -0.000003596 0.000014524 0.000005114 18 6 0.000011713 -0.000018089 -0.000007242 19 6 0.009585373 -0.005650366 0.008580050 20 6 -0.000033959 0.000007039 -0.000019371 21 6 0.000022779 -0.000012784 0.000041850 22 6 -0.000129646 0.000058067 0.000057387 23 6 0.000313292 -0.000186713 0.000282755 24 6 0.000027410 0.000008872 -0.000150943 25 6 0.000038563 -0.000023355 0.000014638 26 6 0.000005996 0.000032336 0.000010328 27 6 -0.000001571 -0.000006226 -0.000000957 28 6 0.000003492 0.000002059 0.000000106 29 6 -0.000005065 -0.000009435 -0.000003869 30 6 0.000002661 0.000003402 0.000001369 31 6 0.000005749 0.000008886 0.000003092 32 1 -0.000000717 -0.000000108 0.000000278 33 1 -0.000004907 0.000009655 0.000007726 34 1 -0.000001206 -0.000000056 -0.000004966 35 1 0.000000540 -0.000004184 -0.000012945 36 1 -0.000001838 0.000000350 -0.000000072 37 1 0.000002533 -0.000003996 0.000003787 38 1 -0.000000491 -0.000005973 -0.000005576 39 1 -0.000001742 0.000005951 0.000004593 40 1 0.000007244 0.000002246 0.000002548 41 1 -0.000001320 -0.000003369 -0.000001523 42 1 0.000001173 0.000001066 0.000000536 43 1 0.000000203 -0.000000622 -0.000000433 44 1 -0.000003447 -0.000004353 -0.000000252 45 1 0.000001702 0.000003359 0.000001563 46 1 0.000001204 0.000000091 -0.000001342 47 1 -0.000002253 0.000002683 -0.000005533 48 1 -0.000002372 -0.000000153 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.009848877 RMS 0.001679525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439401 RMS 0.000895911 Search for a local minimum. Step number 57 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314744 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64693 0.00000 0.00000 0.00000 0.00000 2.64693 R6 1.84226 -0.00000 0.00000 -0.00001 -0.00001 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46127 R14 2.59954 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93831 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95498 -0.00000 0.00000 -0.00000 -0.00000 2.95498 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89657 0.00000 0.00000 0.00001 0.00001 2.89657 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77202 -0.00002 0.00000 -0.00006 -0.00006 2.77196 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64826 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86091 -0.00000 0.00000 -0.00001 -0.00001 1.86091 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14364 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21140 A15 1.94118 -0.00000 0.00000 -0.00000 -0.00000 1.94118 A16 1.91285 0.00000 0.00000 0.00001 0.00001 1.91286 A17 1.85829 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93051 0.00000 0.00000 0.00001 0.00001 1.93052 A19 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92153 -0.00000 0.00000 -0.00001 -0.00001 1.92152 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86854 0.00000 0.00000 0.00000 0.00000 1.86855 A24 1.91472 0.00000 0.00000 0.00001 0.00001 1.91473 A25 1.89884 0.00000 0.00000 0.00001 0.00001 1.89886 A26 1.93065 -0.00001 0.00000 -0.00002 -0.00002 1.93063 A27 1.93609 0.00000 0.00000 0.00001 0.00001 1.93609 A28 1.91463 0.00001 0.00000 0.00002 0.00002 1.91465 A29 1.89025 0.00000 0.00000 0.00002 0.00002 1.89026 A30 1.91583 -0.00001 0.00000 -0.00002 -0.00002 1.91581 A31 1.91182 -0.00000 0.00000 -0.00002 -0.00002 1.91180 A32 1.89458 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A33 1.91637 0.00000 0.00000 0.00001 0.00001 1.91638 A34 1.93364 -0.00000 0.00000 -0.00000 -0.00000 1.93364 A35 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92706 A36 1.89993 0.00000 0.00000 0.00001 0.00001 1.89993 A37 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A38 1.89424 -0.00000 0.00000 -0.00001 -0.00001 1.89423 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14721 -0.00000 0.00000 -0.00000 -0.00000 2.14721 A41 2.15484 0.00000 0.00000 0.00000 0.00000 2.15484 A42 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11222 0.00000 0.00000 0.00000 0.00000 2.11222 A44 2.24367 0.00000 0.00000 0.00001 0.00001 2.24368 A45 1.99059 0.00001 0.00000 0.00002 0.00002 1.99061 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20930 -0.00000 0.00000 -0.00001 -0.00001 2.20929 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08911 -0.00001 0.00000 -0.00004 -0.00004 2.08907 A50 2.07669 0.00002 0.00000 0.00008 0.00008 2.07677 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A53 2.08028 -0.00001 0.00000 -0.00003 -0.00003 2.08025 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09717 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10640 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07887 0.00000 0.00000 0.00001 0.00001 2.07888 A65 2.09789 -0.00001 0.00000 -0.00003 -0.00003 2.09786 A66 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 A85 3.14477 0.00000 0.00000 0.00001 0.00001 3.14478 D1 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00094 D2 -3.13948 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10396 -0.00001 0.00000 -0.00002 -0.00002 -3.10398 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19152 D6 -0.92647 -0.00000 0.00000 -0.00000 -0.00000 -0.92647 D7 -3.03028 0.00000 0.00000 0.00002 0.00002 -3.03027 D8 0.01231 -0.00001 0.00000 -0.00002 -0.00002 0.01229 D9 3.04884 -0.00001 0.00000 -0.00003 -0.00003 3.04881 D10 -0.01513 0.00001 0.00000 0.00002 0.00002 -0.01511 D11 3.12910 0.00001 0.00000 0.00002 0.00002 3.12912 D12 -3.03908 0.00001 0.00000 0.00004 0.00004 -3.03904 D13 0.10515 0.00001 0.00000 0.00004 0.00004 0.10519 D14 -1.58895 0.00001 0.00000 0.00003 0.00003 -1.58892 D15 2.55407 0.00001 0.00000 0.00002 0.00002 2.55410 D16 0.50182 0.00001 0.00000 0.00003 0.00003 0.50185 D17 1.42427 0.00000 0.00000 0.00002 0.00002 1.42429 D18 -0.71589 0.00000 0.00000 0.00001 0.00001 -0.71588 D19 -2.76814 0.00000 0.00000 0.00001 0.00001 -2.76813 D20 -0.00604 0.00000 0.00000 0.00001 0.00001 -0.00603 D21 3.12781 0.00000 0.00000 0.00001 0.00001 3.12782 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 -0.00000 0.00000 -0.00001 -0.00001 0.01044 D25 -3.13391 -0.00000 0.00000 -0.00001 -0.00001 -3.13392 D26 -0.00695 -0.00000 0.00000 -0.00001 -0.00001 -0.00697 D27 3.13156 -0.00000 0.00000 -0.00000 -0.00000 3.13156 D28 0.01388 0.00000 0.00000 0.00002 0.00002 0.01390 D29 -3.14140 0.00001 0.00000 0.00005 0.00005 -3.14135 D30 0.88109 0.00000 0.00000 0.00000 0.00000 0.88109 D31 3.00752 0.00000 0.00000 0.00001 0.00001 3.00752 D32 -1.16152 -0.00000 0.00000 -0.00000 -0.00000 -1.16152 D33 3.01104 0.00000 0.00000 0.00001 0.00001 3.01105 D34 -1.14572 0.00000 0.00000 0.00002 0.00002 -1.14571 D35 0.96843 0.00000 0.00000 0.00000 0.00000 0.96843 D36 -1.17304 0.00000 0.00000 0.00001 0.00001 -1.17303 D37 0.95338 0.00000 0.00000 0.00002 0.00002 0.95340 D38 3.06753 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02094 0.00001 0.00000 0.00004 0.00004 -1.02090 D40 1.09856 0.00001 0.00000 0.00003 0.00003 1.09859 D41 -3.11957 0.00001 0.00000 0.00005 0.00005 -3.11953 D42 3.14023 0.00001 0.00000 0.00004 0.00004 3.14028 D43 -1.02345 0.00001 0.00000 0.00003 0.00003 -1.02342 D44 1.04160 0.00001 0.00000 0.00005 0.00005 1.04165 D45 1.04537 0.00001 0.00000 0.00004 0.00004 1.04540 D46 -3.11832 0.00001 0.00000 0.00003 0.00003 -3.11830 D47 -1.05327 0.00001 0.00000 0.00004 0.00004 -1.05323 D48 -0.05086 0.00002 0.00000 0.00007 0.00007 -0.05079 D49 3.13859 0.00001 0.00000 0.00003 0.00003 3.13863 D50 2.02526 0.00002 0.00000 0.00007 0.00007 2.02533 D51 -1.06847 0.00001 0.00000 0.00003 0.00003 -1.06844 D52 -2.15357 0.00002 0.00000 0.00007 0.00007 -2.15349 D53 1.03589 0.00001 0.00000 0.00004 0.00004 1.03593 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09705 0.00000 0.00000 0.00001 0.00001 3.09706 D56 -1.08708 -0.00000 0.00000 -0.00001 -0.00001 -1.08708 D57 -1.12092 -0.00000 0.00000 -0.00001 -0.00001 -1.12093 D58 0.97826 -0.00000 0.00000 -0.00000 -0.00000 0.97826 D59 3.07732 -0.00001 0.00000 -0.00002 -0.00002 3.07730 D60 3.08363 0.00000 0.00000 0.00001 0.00001 3.08364 D61 -1.10038 0.00001 0.00000 0.00002 0.00002 -1.10035 D62 0.99868 0.00000 0.00000 0.00001 0.00001 0.99869 D63 2.33313 0.00002 0.00000 0.00007 0.00007 2.33320 D64 -0.80510 0.00002 0.00000 0.00006 0.00006 -0.80504 D65 -1.81844 0.00002 0.00000 0.00008 0.00008 -1.81836 D66 1.32652 0.00002 0.00000 0.00006 0.00006 1.32659 D67 0.27076 0.00001 0.00000 0.00004 0.00004 0.27080 D68 -2.86746 0.00001 0.00000 0.00003 0.00003 -2.86743 D69 -0.01429 -0.00000 0.00000 -0.00001 -0.00001 -0.01430 D70 -3.14102 -0.00001 0.00000 -0.00005 -0.00005 -3.14107 D71 3.09536 0.00000 0.00000 0.00001 0.00001 3.09538 D72 -0.03136 -0.00001 0.00000 -0.00002 -0.00002 -0.03139 D73 2.84428 0.00001 0.00000 0.00003 0.00003 2.84430 D74 -0.29726 0.00002 0.00000 0.00006 0.00006 -0.29720 D75 -0.31289 0.00002 0.00000 0.00006 0.00006 -0.31282 D76 2.82876 0.00003 0.00000 0.00010 0.00010 2.82886 D77 3.12793 0.00001 0.00000 0.00003 0.00003 3.12796 D78 -0.03776 0.00001 0.00000 0.00003 0.00003 -0.03773 D79 -0.01371 -0.00000 0.00000 -0.00001 -0.00001 -0.01372 D80 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D81 -3.13110 -0.00001 0.00000 -0.00005 -0.00005 -3.13115 D82 0.00376 -0.00000 0.00000 -0.00001 -0.00001 0.00374 D83 0.01055 -0.00000 0.00000 -0.00002 -0.00002 0.01053 D84 -3.13779 0.00001 0.00000 0.00002 0.00002 -3.13777 D85 0.00684 0.00001 0.00000 0.00002 0.00002 0.00686 D86 3.13716 0.00000 0.00000 0.00001 0.00001 3.13717 D87 -3.11085 0.00000 0.00000 0.00002 0.00002 -3.11083 D88 0.01947 0.00000 0.00000 0.00001 0.00001 0.01948 D89 3.14156 -0.00001 0.00000 -0.00002 -0.00002 3.14154 D90 0.00334 -0.00000 0.00000 -0.00002 -0.00002 0.00333 D91 0.01112 -0.00000 0.00000 -0.00001 -0.00001 0.01111 D92 -3.12710 -0.00000 0.00000 -0.00000 -0.00000 -3.12710 D93 3.13851 0.00000 0.00000 0.00000 0.00000 3.13852 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00646 -0.00000 0.00000 -0.00001 -0.00001 -0.00646 D96 3.13734 -0.00000 0.00000 -0.00001 -0.00001 3.13733 D97 -0.00057 0.00001 0.00000 0.00002 0.00002 -0.00055 D98 -3.13535 -0.00000 0.00000 -0.00001 -0.00001 -3.13536 D99 3.13880 0.00001 0.00000 0.00003 0.00003 3.13882 D100 0.00402 -0.00000 0.00000 -0.00001 -0.00001 0.00401 D101 -3.09691 -0.00001 0.00000 -0.00005 -0.00005 -3.09696 D102 0.02964 -0.00000 0.00000 -0.00001 -0.00002 0.02962 D103 -0.00077 -0.00000 0.00000 -0.00002 -0.00002 -0.00078 D104 3.12578 0.00000 0.00000 0.00002 0.00002 3.12579 D105 -0.03564 0.00001 0.00000 0.00003 0.00003 -0.03561 D106 3.09409 0.00001 0.00000 0.00004 0.00004 3.09413 D107 -3.13068 -0.00000 0.00000 -0.00000 -0.00000 -3.13068 D108 -0.00095 0.00000 0.00000 0.00001 0.00001 -0.00094 D109 3.14123 0.00001 0.00000 0.00003 0.00003 3.14126 D110 0.00222 0.00000 0.00000 0.00001 0.00001 0.00223 D111 0.01486 -0.00000 0.00000 -0.00001 -0.00001 0.01485 D112 -3.12416 -0.00001 0.00000 -0.00002 -0.00002 -3.12418 D113 -3.14090 -0.00000 0.00000 -0.00001 -0.00001 -3.14091 D114 -0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00133 D115 -0.00189 0.00000 0.00000 0.00001 0.00001 -0.00188 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00016 -0.00000 0.00000 -0.00002 -0.00002 0.00014 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13940 D120 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D121 3.13119 0.00001 0.00000 0.00002 0.00002 3.13121 D122 0.00126 0.00000 0.00000 0.00001 0.00001 0.00127 D123 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01013 D124 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032839 0.000006 NO RMS Displacement 0.003148 0.000004 NO Predicted change in Energy=-9.266672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995690 7.966153 6.679312 2 9 0 -2.065648 10.759449 2.809298 3 9 0 2.432875 9.547360 0.022876 4 8 0 1.047749 8.401364 4.457924 5 7 0 1.086137 11.118882 5.116553 6 7 0 2.047823 10.820267 6.013740 7 7 0 2.791955 12.360385 4.528668 8 7 0 -0.521502 7.364371 6.469509 9 7 0 3.797003 4.333228 11.939953 10 6 0 3.044462 11.592710 5.619893 11 6 0 1.550986 12.027544 4.235849 12 6 0 -0.158251 10.397906 5.117925 13 6 0 -0.093912 9.162377 4.176112 14 6 0 -1.385451 8.298341 4.350879 15 6 0 -1.352100 7.071735 3.432292 16 6 0 -1.510513 7.858514 5.781001 17 6 0 -2.200396 7.299824 8.046826 18 6 0 -0.883363 7.048829 7.758623 19 6 0 3.017887 4.792880 11.242411 20 6 0 0.117622 6.480606 8.667925 21 6 0 -0.081475 6.469550 10.055696 22 6 0 0.864486 5.915340 10.903129 23 6 0 2.039672 5.365456 10.371223 24 6 0 2.253968 5.382380 8.986411 25 6 0 1.299477 5.935974 8.146776 26 6 0 0.035981 9.646647 2.741066 27 6 0 1.182418 9.354046 2.003148 28 6 0 1.320311 9.842840 0.711431 29 6 0 0.346278 10.629244 0.110997 30 6 0 -0.802613 10.928753 0.837173 31 6 0 -0.937226 10.436906 2.126177 32 1 0 3.988921 11.607130 6.145837 33 1 0 0.956022 12.407935 3.417433 34 1 0 0.911143 8.009878 5.340224 35 1 0 -2.250600 8.919240 4.100806 36 1 0 -2.738004 7.105928 8.964172 37 1 0 -0.974542 6.918449 10.480172 38 1 0 0.709482 5.911896 11.977297 39 1 0 3.166896 4.959137 8.579777 40 1 0 1.457159 5.946743 7.073561 41 1 0 1.965959 8.756115 2.451935 42 1 0 0.491377 10.995985 -0.899424 43 1 0 -1.596479 11.538735 0.418809 44 1 0 -0.968705 11.065848 4.820647 45 1 0 -0.327257 10.074101 6.146683 46 1 0 -0.458108 6.479443 3.638383 47 1 0 -2.234675 6.445617 3.588759 48 1 0 -1.326898 7.380969 2.384086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862559 0.000000 3 F 8.733709 5.428629 0.000000 4 O 4.633937 4.239313 4.785555 0.000000 5 N 5.389177 3.922546 5.498084 2.796457 0.000000 6 N 5.833178 5.214670 6.136694 3.044964 1.348686 7 N 7.578349 5.395881 5.323928 4.326790 2.190149 8 N 2.554949 5.225714 7.419762 2.753975 4.302481 9 N 9.328085 12.610941 13.079172 8.949239 9.997633 10 C 7.124445 5.891264 5.990334 3.939763 2.076753 11 C 6.567928 4.089395 4.967714 3.667663 1.348107 12 C 4.049989 3.016394 5.779004 2.424091 1.438162 13 C 4.014633 2.882111 4.876703 1.400696 2.470800 14 C 2.850406 2.982648 5.905190 2.437731 3.827591 15 C 3.747600 3.807428 5.663822 2.929011 5.016087 16 C 1.739051 4.189823 7.180426 2.930857 4.220673 17 C 1.716561 6.278444 9.534275 4.964278 5.828636 18 C 2.543289 6.297802 8.779628 4.056249 5.236869 19 C 8.188690 11.513456 12.199397 7.932961 9.015326 20 C 3.981727 7.576191 9.460563 4.720016 5.921475 21 C 4.704513 8.651616 10.791309 6.028442 6.882931 22 C 6.078440 9.877306 11.577190 6.910468 7.785271 23 C 6.763779 10.155369 11.168313 6.720696 7.850012 24 C 6.289475 9.258978 9.885547 5.574623 7.017626 25 C 4.972277 7.942206 8.962391 4.444001 6.007520 26 C 5.246415 2.379039 3.625399 2.349895 2.985506 27 C 6.422565 3.629733 2.349998 2.636601 3.580112 28 C 7.600356 4.087290 1.341348 4.023475 4.592191 29 C 7.836042 3.621487 2.352047 4.934702 5.083574 30 C 6.907762 2.348021 3.611054 4.787627 4.681519 31 C 5.574309 1.357949 4.070964 3.677037 3.674430 32 H 7.894688 6.964830 6.644892 4.666528 3.118328 33 H 6.781247 3.495401 4.678355 4.140489 2.136726 34 H 4.130183 4.777761 5.740532 0.974872 3.121947 35 H 2.848197 2.255785 6.241713 3.357802 4.123588 36 H 2.454990 7.189072 10.613452 6.026305 6.747743 37 H 4.430492 8.647895 11.308258 6.523509 7.117474 38 H 6.783577 10.735563 12.613281 7.927979 8.621159 39 H 7.115573 9.711928 9.737101 5.773160 7.366541 40 H 4.905234 7.331865 7.976755 3.610310 5.542432 41 H 6.566027 4.516072 2.596999 2.234491 3.668371 42 H 8.875626 4.510980 2.592020 5.978527 6.046554 43 H 7.342685 2.557703 4.511988 5.757559 5.426003 44 H 4.143840 2.311425 6.074139 3.361121 2.076716 45 H 3.442045 3.824897 6.737715 2.746015 2.037258 46 H 4.230470 4.646506 5.553539 2.575467 5.108235 47 H 3.527420 4.386944 6.642466 3.918507 5.933072 48 H 4.645026 3.484349 4.940087 3.313753 5.221217 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330401 6.301271 0.000000 9 N 8.958867 10.971440 7.600202 0.000000 10 C 1.321013 1.357887 5.596141 9.654509 0.000000 11 C 2.205734 1.317775 5.570425 11.117568 2.082098 12 C 2.418188 3.591972 3.340818 9.948086 3.454982 13 C 3.272996 4.322011 2.945391 9.936655 4.223791 14 C 4.573028 5.829454 2.471296 10.008696 5.664574 15 C 5.681094 6.807720 3.162312 10.314697 6.674921 16 C 4.635504 6.351883 1.302445 8.861719 5.892196 17 C 5.879993 7.931600 2.304512 7.741183 7.199126 18 C 5.085293 7.221717 1.375618 6.838409 6.375643 19 C 8.037999 10.118919 6.474599 1.142307 8.823327 20 C 5.440866 7.671851 2.454089 5.371707 6.632533 21 C 6.308729 8.573598 3.722239 4.812161 7.462882 22 C 7.026003 9.267550 4.865968 3.489661 8.055892 23 C 6.981596 9.144966 5.077267 2.571891 7.897052 24 C 6.200797 8.297798 4.238669 3.493578 7.108201 25 C 5.382024 7.522716 2.858235 4.816080 6.436519 26 C 4.016876 4.260903 4.406911 11.269305 4.596278 27 C 4.357014 4.243458 5.177889 11.436117 4.643239 28 C 5.440507 4.803652 6.533800 12.750275 5.488874 29 C 6.146065 5.337977 7.200216 13.837323 6.209380 30 C 5.910465 5.347675 6.671361 13.708725 6.173754 31 C 4.916363 4.835135 5.336462 12.489115 5.421787 32 H 2.098682 2.148338 6.200781 9.301519 1.081123 33 H 3.233192 2.146568 6.077482 12.079131 3.142770 34 H 3.105471 4.808637 1.935055 8.087173 4.179228 35 H 5.074412 6.119796 3.319360 10.911335 6.123132 36 H 6.738361 8.824028 3.347091 7.697367 8.046884 37 H 6.656417 8.900650 4.060727 5.619784 7.850058 38 H 7.838831 10.069845 5.827584 3.467906 8.839704 39 H 6.495361 8.445740 4.882895 3.475569 7.264997 40 H 5.022284 7.028013 2.507918 5.635608 6.042320 41 H 4.117509 4.240974 4.925984 10.627189 4.386958 42 H 7.088387 6.051317 8.277422 14.838096 7.026793 43 H 6.715682 6.068312 7.429122 14.620046 6.970834 44 H 3.253187 3.987937 4.076723 10.896085 4.125760 45 H 2.493079 4.192201 2.735797 9.139427 3.735261 46 H 5.546599 6.777979 2.966882 9.572266 6.506910 47 H 6.584670 7.818882 3.475312 10.515977 7.647703 48 H 6.032570 6.808728 4.164087 11.263112 6.878809 11 12 13 14 15 11 C 0.000000 12 C 2.520967 0.000000 13 C 3.304306 1.554890 0.000000 14 C 4.747931 2.550010 1.563705 0.000000 15 C 5.799453 3.915360 2.550900 1.532800 0.000000 16 C 5.398249 2.952422 2.506489 1.501445 2.482045 17 C 7.137770 4.727254 4.784225 3.914230 4.697398 18 C 6.566856 4.326128 4.233757 3.664163 4.351709 19 C 10.177627 8.888954 8.871774 8.897801 9.235146 20 C 7.243366 5.293755 5.235745 4.919378 5.470043 21 C 8.211386 6.310266 6.466914 6.131050 6.771011 22 C 9.070995 7.389721 7.530905 7.326179 7.878065 23 C 9.070009 7.599576 7.572858 7.521823 7.909757 24 C 8.198795 6.777867 6.552854 6.575436 6.834170 25 C 7.243331 5.586389 5.302582 5.215213 5.526949 26 C 3.193476 2.500315 1.520114 2.535724 3.005783 27 C 3.502626 3.548080 2.527356 3.635973 3.697996 28 C 4.153031 4.680965 3.803560 4.790846 4.714222 29 C 4.518956 5.037598 4.344033 5.138929 5.154741 30 C 4.277589 4.361404 3.843287 4.427742 4.681151 31 C 3.629331 3.091744 2.556919 3.118279 3.633515 32 H 3.125433 4.440480 5.150355 6.561542 7.513963 33 H 1.080964 2.858933 3.494511 4.821056 5.814007 34 H 4.215529 2.625966 1.921859 2.517212 3.105251 35 H 4.912417 2.756611 2.171656 1.093862 2.160437 36 H 8.060694 5.682065 5.843435 4.953153 5.702946 37 H 8.454154 6.444117 6.749214 6.296124 7.059649 38 H 9.901480 8.241858 8.489379 8.261121 8.866366 39 H 8.452411 7.254049 6.905965 7.053916 7.168054 40 H 6.711003 5.123174 4.597971 4.585133 4.734594 41 H 3.749240 3.783550 2.716782 3.879110 3.848084 42 H 5.343960 6.081793 5.428236 6.193984 6.128777 43 H 4.971445 5.044966 4.692772 5.099594 5.393968 44 H 2.759654 1.091493 2.191778 2.837861 4.245876 45 H 3.315875 1.091675 2.183767 2.738249 4.175215 46 H 5.930839 4.199203 2.760421 2.162407 1.092019 47 H 6.775534 4.719160 3.508367 2.175913 1.093364 48 H 5.770781 4.235744 2.811588 2.171008 1.093159 16 17 18 19 20 16 C 0.000000 17 C 2.433523 0.000000 18 C 2.227082 1.371362 0.000000 19 C 7.728617 6.612640 5.696125 0.000000 20 C 3.589399 2.535762 1.466861 4.229413 0.000000 21 C 4.716396 3.035579 2.501027 3.718274 1.402024 22 C 5.970992 4.412343 3.771962 2.451971 2.423524 23 C 6.315797 5.207953 4.266563 1.429586 2.799832 24 C 5.529667 4.939713 3.758638 2.453695 2.423119 25 C 4.145974 3.757550 2.480706 3.720559 1.401785 26 C 3.851009 6.217721 5.724485 10.233460 6.719981 27 C 4.874491 7.224216 6.535057 10.466001 7.335510 28 C 6.136094 8.524689 7.894655 11.801923 8.721059 29 C 6.578264 8.974852 8.533321 12.849475 9.512334 30 C 5.862502 8.191582 7.935162 12.669418 9.052819 31 C 4.509379 6.818428 6.573158 11.428196 7.717479 32 H 6.665509 7.776522 6.864280 8.564577 6.901386 33 H 5.689243 7.582022 7.137877 11.111734 7.962651 34 H 2.466093 4.184680 3.161095 7.044379 3.747258 35 H 2.120359 4.265689 4.329827 9.787049 5.693329 36 H 3.493666 1.080807 2.212759 6.608392 2.938264 37 H 4.822156 2.751243 2.726195 4.586779 2.160733 38 H 6.863803 5.083536 4.650482 2.668518 3.409644 39 H 6.173953 5.879683 4.630951 2.671978 3.408916 40 H 3.759343 4.019426 2.676182 4.598542 2.149737 41 H 4.896349 7.126156 6.260543 9.699807 6.872614 42 H 7.647180 10.047021 9.614142 13.866720 10.585958 43 H 6.504192 8.747555 8.633693 13.562791 9.827040 44 H 3.391582 5.109622 4.977492 9.822531 6.083264 45 H 2.538236 3.849130 3.472733 8.065218 4.412231 46 H 2.756847 4.810713 4.181078 8.529260 5.062387 47 H 2.706772 4.539296 4.424667 9.428645 5.597540 48 H 3.435229 5.730288 5.403026 10.200259 6.510294 21 22 23 24 25 21 C 0.000000 22 C 1.385689 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789194 2.426626 1.401396 0.000000 25 C 2.415721 2.790542 2.412788 1.386545 0.000000 26 C 7.975686 9.012677 8.975671 7.880849 6.677366 27 C 8.646460 9.546489 9.309587 8.104833 7.031435 28 C 10.032915 10.931776 10.671271 9.446836 8.399308 29 C 10.788098 11.788110 11.655354 10.485315 9.354630 30 C 10.265754 11.368246 11.398551 10.320612 9.098182 31 C 8.907833 10.036215 10.127305 9.099163 7.842757 32 H 7.632160 8.049248 7.785368 7.058784 6.587782 33 H 8.967015 9.909481 9.956204 9.058510 8.023149 34 H 5.059010 5.944341 5.794610 4.690587 3.511213 35 H 6.794616 8.062182 8.387726 7.527924 6.154088 36 H 2.941691 4.260868 5.275910 5.281183 4.282310 37 H 1.085936 2.137088 3.392513 3.874803 3.403109 38 H 2.151544 1.085299 2.155801 3.407524 3.875766 39 H 3.874480 3.407841 2.155227 1.085322 2.151500 40 H 3.396153 3.875286 3.398792 2.147651 1.084790 41 H 8.199851 8.983648 8.614936 7.359648 6.389727 42 H 11.867242 12.855054 12.693603 11.504305 10.396656 43 H 10.993701 12.149069 12.263014 11.230781 9.974917 44 H 7.022740 8.178320 8.506098 7.748615 6.520997 45 H 5.322930 6.429567 6.754290 6.061272 4.875524 46 H 6.428363 7.405674 7.267118 6.095925 4.869298 47 H 6.816019 7.961533 8.089413 7.100214 5.790120 48 H 7.825303 8.917642 8.898901 7.772236 6.495726 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409857 1.387972 0.000000 29 C 2.824720 2.430122 1.388414 0.000000 30 C 2.443736 2.789184 2.387849 1.391757 0.000000 31 C 1.396327 2.383403 2.729633 2.396941 1.386206 32 H 5.573303 5.487688 6.306106 7.116488 7.183377 33 H 2.988087 3.373084 3.746314 3.803689 3.455217 34 H 3.193829 3.607832 4.995286 5.875794 5.633317 35 H 2.757982 4.046583 5.009221 5.058306 4.097085 36 H 7.271678 8.299374 9.595225 10.015251 9.187375 37 H 8.267889 9.079897 10.452115 11.092085 10.445072 38 H 9.985486 10.561994 11.947600 12.774754 12.310875 39 H 8.115783 8.155086 9.443055 10.574792 10.551836 40 H 5.871929 6.115087 7.461567 8.463874 8.295754 41 H 2.145102 1.082991 2.151089 3.407633 3.872054 42 H 3.909126 3.405646 2.147494 1.084667 2.166725 43 H 3.411422 3.873663 3.386644 2.167079 1.085048 44 H 2.710754 3.936483 4.860144 4.909237 3.989292 45 H 3.451505 4.468386 5.684182 6.098470 5.398823 46 H 3.328736 3.691702 4.800235 5.505482 5.268949 47 H 4.015103 4.759164 5.697198 6.021535 5.451655 48 H 2.667990 3.214781 3.983252 4.303225 3.905713 31 32 33 34 35 31 C 0.000000 32 H 6.464829 0.000000 33 H 3.022696 4.157397 0.000000 34 H 4.431368 4.802286 4.800213 0.000000 35 H 2.815567 7.094965 4.787527 3.515638 0.000000 36 H 7.816418 8.570610 8.516069 5.221724 5.213252 37 H 9.064775 8.087407 9.151165 5.582660 6.806453 38 H 10.965032 8.786145 10.748515 6.963687 8.935621 39 H 9.407376 7.127103 9.328577 4.989003 8.068014 40 H 7.097271 6.269806 7.440794 2.749385 5.605398 41 H 3.370409 5.085821 3.909981 3.164130 4.530425 42 H 3.392306 7.889361 4.565606 6.930096 6.069069 43 H 2.136293 8.000014 4.032682 6.554488 4.565821 44 H 2.767079 5.160153 2.734005 3.625292 2.601798 45 H 4.082665 4.580347 3.813449 2.538706 3.036209 46 H 4.263547 7.235784 6.098820 2.667084 3.062592 47 H 4.444424 8.480154 6.764550 3.925648 2.526115 48 H 3.091458 7.763321 5.616932 3.760732 2.483270 36 37 38 39 40 36 H 0.000000 37 H 2.333067 0.000000 38 H 4.731786 2.467888 0.000000 39 H 6.294785 4.960031 4.299973 0.000000 40 H 4.745263 4.296787 4.960531 2.483395 0.000000 41 H 8.201197 8.745064 10.020022 7.308197 5.432391 42 H 11.083861 12.176634 13.845774 11.552367 9.486626 43 H 9.694126 11.088952 13.060529 11.514436 9.213078 44 H 5.998349 7.016493 8.977593 8.278054 6.096367 45 H 4.749737 5.399652 7.238428 6.655216 4.591114 46 H 5.827044 6.875281 8.439363 6.314218 3.968937 47 H 5.439156 7.021615 8.906205 7.503123 5.101212 48 H 6.735310 8.116938 9.916386 8.027829 5.639074 41 42 43 44 45 41 H 0.000000 42 H 4.292204 0.000000 43 H 4.956565 2.528134 0.000000 44 H 4.422434 5.903891 4.471453 0.000000 45 H 4.543907 7.153157 6.046868 1.775779 0.000000 46 H 3.530863 6.472431 6.103931 4.763777 4.385231 47 H 4.927078 6.948452 6.032887 4.946389 4.831885 48 H 3.569109 5.211132 4.606735 4.432096 4.733855 46 47 48 46 H 0.000000 47 H 1.777582 0.000000 48 H 1.772232 1.774874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344687 0.0740344 0.0661384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8558740727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8015259416 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000515 0.000178 -0.000271 Rot= 1.000000 0.000002 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156588 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004709 -0.000002900 -0.000031219 2 9 0.000002251 0.000001090 -0.000004186 3 9 0.000005301 -0.000004027 -0.000005592 4 8 0.000011347 0.000014230 -0.000015525 5 7 -0.000005031 0.000016777 0.000014230 6 7 -0.000000998 0.000005525 -0.000003523 7 7 0.000008351 -0.000001417 -0.000003476 8 7 -0.000006073 0.000010345 0.000002515 9 7 0.035449428 -0.020908174 0.031734172 10 6 -0.000002580 -0.000000530 -0.000002183 11 6 -0.000001493 -0.000008703 0.000000224 12 6 -0.000005073 -0.000017099 -0.000004064 13 6 -0.000002152 -0.000035286 -0.000000283 14 6 0.000017006 0.000004143 -0.000001685 15 6 -0.000001639 -0.000007638 0.000010342 16 6 -0.000031805 0.000023348 0.000004751 17 6 0.000031775 0.000002657 -0.000001908 18 6 -0.000041751 -0.000005117 -0.000014915 19 6 -0.034491647 0.020353155 -0.030880351 20 6 0.000085420 -0.000055720 0.000087438 21 6 -0.000076167 0.000058286 -0.000152401 22 6 0.000458215 -0.000218781 -0.000207218 23 6 -0.001132198 0.000665381 -0.001016648 24 6 -0.000082954 -0.000000393 0.000547048 25 6 -0.000147771 0.000072469 -0.000052370 26 6 0.000010046 0.000033018 0.000013814 27 6 -0.000003569 -0.000005516 -0.000003111 28 6 -0.000005479 0.000003498 0.000004743 29 6 -0.000002725 -0.000009136 -0.000004330 30 6 0.000001235 0.000003249 0.000001403 31 6 0.000003149 0.000009110 0.000004902 32 1 -0.000000575 0.000000187 0.000000382 33 1 -0.000004849 0.000008549 0.000007572 34 1 -0.000009713 -0.000009914 0.000012042 35 1 0.000002471 -0.000003598 -0.000012721 36 1 0.000002776 -0.000001202 -0.000004093 37 1 -0.000013662 0.000006371 -0.000014145 38 1 -0.000013442 -0.000002020 0.000017859 39 1 0.000016325 -0.000000726 -0.000013476 40 1 -0.000012247 0.000010633 -0.000006032 41 1 -0.000002064 -0.000003233 0.000000353 42 1 0.000001177 0.000001119 0.000000218 43 1 0.000000071 -0.000000475 -0.000000546 44 1 -0.000002391 -0.000003677 -0.000000242 45 1 0.000000487 0.000000450 -0.000000649 46 1 0.000000925 -0.000000201 0.000000119 47 1 -0.000001568 0.000003664 -0.000003093 48 1 -0.000001430 -0.000001772 -0.000004140 ------------------------------------------------------------------- Cartesian Forces: Max 0.035449428 RMS 0.006044885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970032 RMS 0.003224482 Search for a local minimum. Step number 58 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313666 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64693 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46127 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95498 -0.00001 0.00000 -0.00001 -0.00001 2.95497 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89657 -0.00000 0.00000 -0.00000 -0.00000 2.89657 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06577 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77196 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64826 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86091 -0.00001 0.00000 -0.00001 -0.00001 1.86090 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26124 -0.00000 0.00000 -0.00000 -0.00000 2.26124 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14364 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21140 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94118 -0.00000 0.00000 -0.00000 -0.00000 1.94118 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85829 A18 1.93052 0.00000 0.00000 0.00000 0.00000 1.93052 A19 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92152 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86855 0.00000 0.00000 0.00000 0.00000 1.86855 A24 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A25 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A26 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A27 1.93609 0.00000 0.00000 0.00000 0.00000 1.93610 A28 1.91465 -0.00001 0.00000 -0.00001 -0.00001 1.91464 A29 1.89026 0.00001 0.00000 0.00001 0.00001 1.89027 A30 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A31 1.91180 -0.00001 0.00000 -0.00001 -0.00001 1.91180 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A33 1.91638 0.00000 0.00000 0.00000 0.00000 1.91638 A34 1.93364 -0.00000 0.00000 -0.00000 -0.00000 1.93364 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89993 0.00000 0.00000 0.00000 0.00000 1.89994 A37 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A38 1.89423 -0.00000 0.00000 -0.00000 -0.00000 1.89423 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92686 A43 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A44 2.24368 -0.00001 0.00000 -0.00001 -0.00001 2.24368 A45 1.99061 -0.00002 0.00000 -0.00002 -0.00002 1.99059 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20929 0.00001 0.00000 0.00001 0.00001 2.20930 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08907 0.00005 0.00000 0.00005 0.00005 2.08911 A50 2.07677 -0.00009 0.00000 -0.00009 -0.00009 2.07668 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09489 A53 2.08025 0.00003 0.00000 0.00003 0.00003 2.08028 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08761 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10640 A64 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A65 2.09786 0.00003 0.00000 0.00003 0.00003 2.09789 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13977 0.00001 0.00000 0.00000 0.00000 3.13978 A85 3.14478 -0.00001 0.00000 -0.00001 -0.00001 3.14477 D1 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D2 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10398 -0.00000 0.00000 -0.00000 -0.00000 -3.10399 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19152 D6 -0.92647 0.00000 0.00000 0.00000 0.00000 -0.92646 D7 -3.03027 0.00001 0.00000 0.00000 0.00000 -3.03026 D8 0.01229 -0.00000 0.00000 -0.00000 -0.00000 0.01228 D9 3.04881 -0.00001 0.00000 -0.00001 -0.00001 3.04880 D10 -0.01511 0.00000 0.00000 0.00000 0.00000 -0.01511 D11 3.12912 0.00001 0.00000 0.00001 0.00001 3.12913 D12 -3.03904 0.00001 0.00000 0.00001 0.00001 -3.03903 D13 0.10519 0.00001 0.00000 0.00001 0.00001 0.10520 D14 -1.58892 0.00001 0.00000 0.00001 0.00001 -1.58891 D15 2.55410 0.00001 0.00000 0.00001 0.00001 2.55410 D16 0.50185 0.00001 0.00000 0.00001 0.00001 0.50185 D17 1.42429 0.00000 0.00000 0.00000 0.00000 1.42429 D18 -0.71588 0.00000 0.00000 0.00000 0.00000 -0.71588 D19 -2.76813 0.00000 0.00000 0.00000 0.00000 -2.76813 D20 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D21 3.12782 0.00000 0.00000 0.00000 0.00000 3.12783 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D25 -3.13392 -0.00000 0.00000 -0.00000 -0.00000 -3.13392 D26 -0.00697 -0.00000 0.00000 -0.00000 -0.00000 -0.00697 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D28 0.01390 0.00000 0.00000 0.00000 0.00000 0.01390 D29 -3.14135 0.00001 0.00000 0.00001 0.00001 -3.14134 D30 0.88109 0.00001 0.00000 0.00001 0.00001 0.88110 D31 3.00752 0.00000 0.00000 0.00000 0.00000 3.00753 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16152 D33 3.01105 0.00001 0.00000 0.00001 0.00001 3.01106 D34 -1.14571 0.00000 0.00000 0.00000 0.00000 -1.14570 D35 0.96843 0.00000 0.00000 0.00000 0.00000 0.96843 D36 -1.17303 0.00001 0.00000 0.00000 0.00000 -1.17303 D37 0.95340 0.00000 0.00000 0.00000 0.00000 0.95340 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02090 0.00001 0.00000 0.00001 0.00001 -1.02089 D40 1.09859 0.00001 0.00000 0.00001 0.00001 1.09859 D41 -3.11953 0.00001 0.00000 0.00001 0.00001 -3.11952 D42 3.14028 0.00001 0.00000 0.00001 0.00001 3.14029 D43 -1.02342 0.00001 0.00000 0.00001 0.00001 -1.02341 D44 1.04165 0.00001 0.00000 0.00001 0.00001 1.04166 D45 1.04540 0.00001 0.00000 0.00001 0.00001 1.04541 D46 -3.11830 0.00001 0.00000 0.00001 0.00001 -3.11829 D47 -1.05323 0.00001 0.00000 0.00001 0.00001 -1.05321 D48 -0.05079 0.00002 0.00000 0.00002 0.00002 -0.05077 D49 3.13863 0.00001 0.00000 0.00001 0.00001 3.13864 D50 2.02533 0.00002 0.00000 0.00002 0.00002 2.02535 D51 -1.06844 0.00001 0.00000 0.00001 0.00001 -1.06843 D52 -2.15349 0.00002 0.00000 0.00002 0.00002 -2.15347 D53 1.03593 0.00001 0.00000 0.00001 0.00001 1.03594 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09706 -0.00000 0.00000 -0.00000 -0.00000 3.09706 D56 -1.08708 -0.00001 0.00000 -0.00001 -0.00001 -1.08709 D57 -1.12093 0.00000 0.00000 0.00000 0.00000 -1.12093 D58 0.97826 0.00000 0.00000 0.00000 0.00000 0.97826 D59 3.07730 0.00000 0.00000 0.00000 0.00000 3.07730 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10035 0.00000 0.00000 0.00000 0.00000 -1.10035 D62 0.99869 0.00000 0.00000 0.00000 0.00000 0.99869 D63 2.33320 0.00002 0.00000 0.00002 0.00002 2.33322 D64 -0.80504 0.00002 0.00000 0.00002 0.00002 -0.80502 D65 -1.81836 0.00002 0.00000 0.00002 0.00002 -1.81834 D66 1.32659 0.00002 0.00000 0.00002 0.00002 1.32660 D67 0.27080 0.00001 0.00000 0.00001 0.00001 0.27082 D68 -2.86743 0.00001 0.00000 0.00001 0.00001 -2.86742 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 -3.14107 -0.00002 0.00000 -0.00002 -0.00002 -3.14108 D71 3.09538 0.00000 0.00000 0.00000 0.00000 3.09538 D72 -0.03139 -0.00001 0.00000 -0.00001 -0.00001 -0.03139 D73 2.84430 0.00000 0.00000 0.00000 0.00000 2.84431 D74 -0.29720 0.00001 0.00000 0.00001 0.00001 -0.29719 D75 -0.31282 0.00001 0.00000 0.00001 0.00001 -0.31281 D76 2.82886 0.00002 0.00000 0.00002 0.00002 2.82888 D77 3.12796 0.00001 0.00000 0.00001 0.00001 3.12797 D78 -0.03773 0.00001 0.00000 0.00001 0.00001 -0.03772 D79 -0.01372 -0.00000 0.00000 -0.00000 -0.00000 -0.01372 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13115 -0.00001 0.00000 -0.00001 -0.00001 -3.13116 D82 0.00374 -0.00000 0.00000 -0.00000 -0.00000 0.00374 D83 0.01053 -0.00001 0.00000 -0.00001 -0.00001 0.01053 D84 -3.13777 0.00000 0.00000 0.00000 0.00000 -3.13776 D85 0.00686 0.00001 0.00000 0.00001 0.00001 0.00687 D86 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D87 -3.11083 0.00001 0.00000 0.00001 0.00001 -3.11083 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14154 -0.00001 0.00000 -0.00001 -0.00001 3.14153 D90 0.00333 -0.00001 0.00000 -0.00000 -0.00000 0.00332 D91 0.01111 -0.00001 0.00000 -0.00000 -0.00000 0.01110 D92 -3.12710 -0.00000 0.00000 -0.00000 -0.00000 -3.12710 D93 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D96 3.13733 -0.00000 0.00000 -0.00000 -0.00000 3.13733 D97 -0.00055 0.00001 0.00000 0.00001 0.00001 -0.00054 D98 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13537 D99 3.13882 0.00001 0.00000 0.00001 0.00001 3.13883 D100 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00400 D101 -3.09696 -0.00001 0.00000 -0.00001 -0.00001 -3.09697 D102 0.02962 -0.00000 0.00000 -0.00000 -0.00000 0.02962 D103 -0.00078 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D104 3.12579 0.00000 0.00000 0.00000 0.00000 3.12580 D105 -0.03561 0.00001 0.00000 0.00001 0.00001 -0.03560 D106 3.09413 0.00001 0.00000 0.00001 0.00001 3.09414 D107 -3.13068 -0.00000 0.00000 -0.00000 -0.00000 -3.13068 D108 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D109 3.14126 0.00001 0.00000 0.00001 0.00001 3.14126 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01485 -0.00000 0.00000 -0.00000 -0.00000 0.01485 D112 -3.12418 -0.00001 0.00000 -0.00001 -0.00001 -3.12419 D113 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D114 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D115 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D120 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D121 3.13121 0.00000 0.00000 0.00000 0.00000 3.13122 D122 0.00127 0.00000 0.00000 0.00000 0.00000 0.00127 D123 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033066 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.155817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996260 7.966576 6.678672 2 9 0 -2.065700 10.759891 2.808743 3 9 0 2.432929 9.547384 0.022668 4 8 0 1.047368 8.401519 4.457612 5 7 0 1.085913 11.119033 5.116262 6 7 0 2.047514 10.820338 6.013510 7 7 0 2.791868 12.360415 4.528506 8 7 0 -0.522091 7.364670 6.469066 9 7 0 3.814501 4.322491 11.956476 10 6 0 3.044240 11.592709 5.619739 11 6 0 1.550890 12.027671 4.235602 12 6 0 -0.158532 10.398147 5.117532 13 6 0 -0.094210 9.162623 4.175713 14 6 0 -1.385823 8.298682 4.350367 15 6 0 -1.352484 7.072074 3.431783 16 6 0 -1.511030 7.858865 5.780479 17 6 0 -2.201085 7.300197 8.046249 18 6 0 -0.884049 7.049139 7.758158 19 6 0 3.017395 4.792796 11.242719 20 6 0 0.116870 6.480870 8.667557 21 6 0 -0.082275 6.469797 10.055247 22 6 0 0.863712 5.915513 10.902728 23 6 0 2.038771 5.365672 10.371019 24 6 0 2.253118 5.382598 8.986420 25 6 0 1.298709 5.936218 8.146586 26 6 0 0.035835 9.646896 2.740680 27 6 0 1.182301 9.354193 2.002850 28 6 0 1.320338 9.842971 0.711142 29 6 0 0.346423 10.629461 0.110632 30 6 0 -0.802495 10.929078 0.836720 31 6 0 -0.937253 10.437244 2.125715 32 1 0 3.988665 11.607049 6.145747 33 1 0 0.956009 12.408118 3.417153 34 1 0 0.910649 8.010035 5.339903 35 1 0 -2.250910 8.919636 4.100221 36 1 0 -2.738770 7.106329 8.963554 37 1 0 -0.975354 6.918713 10.479690 38 1 0 0.708636 5.912067 11.976896 39 1 0 3.166084 4.959329 8.579872 40 1 0 1.456517 5.946963 7.073387 41 1 0 1.965752 8.756187 2.451696 42 1 0 0.491632 10.996186 -0.899780 43 1 0 -1.596274 11.539131 0.418294 44 1 0 -0.968913 11.066153 4.820199 45 1 0 -0.327643 10.074342 6.146272 46 1 0 -0.458551 6.479718 3.637946 47 1 0 -2.235118 6.446023 3.588179 48 1 0 -1.327176 7.381303 2.383576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862603 0.000000 3 F 8.733695 5.428632 0.000000 4 O 4.633920 4.239325 4.785552 0.000000 5 N 5.389179 3.922537 5.498112 2.796460 0.000000 6 N 5.833186 5.214664 6.136705 3.044963 1.348684 7 N 7.578355 5.395853 5.323961 4.326796 2.190153 8 N 2.554943 5.225726 7.419733 2.753944 4.302440 9 N 9.355268 12.637164 13.100536 8.973766 10.021313 10 C 7.124452 5.891246 5.990347 3.939762 2.076753 11 C 6.567927 4.089367 4.967759 3.667669 1.348106 12 C 4.049987 3.016398 5.779023 2.424090 1.438166 13 C 4.014626 2.882125 4.876705 1.400695 2.470803 14 C 2.850404 2.982682 5.905176 2.437723 3.827591 15 C 3.747589 3.807473 5.663795 2.928999 5.016087 16 C 1.739040 4.189848 7.180411 2.930845 4.220662 17 C 1.716575 6.278478 9.534243 4.964240 5.828609 18 C 2.543308 6.297832 8.779600 4.056219 5.236831 19 C 8.189472 11.514167 12.199887 7.933572 9.015840 20 C 3.981779 7.576235 9.460537 4.719996 5.921427 21 C 4.704563 8.651631 10.791221 6.028364 6.882851 22 C 6.078560 9.877351 11.577074 6.910390 7.785190 23 C 6.763850 10.155408 11.168279 6.720687 7.849941 24 C 6.289564 9.259112 9.885678 5.574749 7.017633 25 C 4.972312 7.942270 8.962423 4.444032 6.007472 26 C 5.246413 2.379042 3.625404 2.349897 2.985506 27 C 6.422552 3.629733 2.350003 2.636598 3.580124 28 C 7.600348 4.087288 1.341352 4.023472 4.592208 29 C 7.836048 3.621485 2.352049 4.934702 5.083587 30 C 6.907780 2.348017 3.611056 4.787630 4.681522 31 C 5.574328 1.357947 4.070968 3.677042 3.674427 32 H 7.894696 6.964812 6.644895 4.666524 3.118328 33 H 6.781242 3.495360 4.678421 4.140499 2.136724 34 H 4.130148 4.777775 5.740538 0.974880 3.121955 35 H 2.848207 2.255827 6.241703 3.357799 4.123600 36 H 2.454998 7.189106 10.613419 6.026265 6.747714 37 H 4.430555 8.647944 11.308210 6.523461 7.117433 38 H 6.783689 10.735612 12.613179 7.927909 8.621086 39 H 7.115657 9.712055 9.737223 5.773272 7.366523 40 H 4.905289 7.331949 7.976782 3.610337 5.542381 41 H 6.566001 4.516073 2.597004 2.234483 3.668388 42 H 8.875633 4.510977 2.592021 5.978526 6.046571 43 H 7.342713 2.557698 4.511990 5.757563 5.426003 44 H 4.143844 2.311427 6.074166 3.361121 2.076719 45 H 3.442041 3.824908 6.737727 2.746008 2.037263 46 H 4.230452 4.646546 5.553510 2.575454 5.108232 47 H 3.527402 4.386990 6.642437 3.918494 5.933069 48 H 4.645023 3.484399 4.940059 3.313748 5.221226 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330363 6.301235 0.000000 9 N 8.981264 10.992213 7.627094 0.000000 10 C 1.321013 1.357886 5.596104 9.674896 0.000000 11 C 2.205730 1.317777 5.570385 11.140271 2.082096 12 C 2.418194 3.591978 3.340778 9.973452 3.454988 13 C 3.272996 4.322012 2.945366 9.962187 4.223790 14 C 4.573029 5.829452 2.471294 10.035256 5.664572 15 C 5.681090 6.807717 3.162318 10.340616 6.674914 16 C 4.635500 6.351875 1.302452 8.888766 5.892191 17 C 5.879967 7.931576 2.304492 7.768133 7.199100 18 C 5.085253 7.221680 1.375620 6.865629 6.375603 19 C 8.038443 10.119307 6.475358 1.168766 8.823686 20 C 5.440803 7.671793 2.454127 5.398895 6.632465 21 C 6.308633 8.573503 3.722222 4.838436 7.462778 22 C 7.025892 9.267430 4.865991 3.515005 8.055758 23 C 6.981500 9.144865 5.077327 2.599061 7.896937 24 C 6.200765 8.297781 4.238805 3.518946 7.108156 25 C 5.381947 7.522655 2.858298 4.842374 6.436437 26 C 4.016869 4.260895 4.406892 11.294180 4.596267 27 C 4.357014 4.243467 5.177861 11.459545 4.643238 28 C 5.440509 4.803665 6.533774 12.773178 5.488875 29 C 6.146065 5.337979 7.200199 13.861078 6.209374 30 C 5.910460 5.347659 6.671353 13.733631 6.173739 31 C 4.916355 4.835115 5.336456 12.514521 5.421770 32 H 2.098682 2.148337 6.200745 9.319855 1.081124 33 H 3.233187 2.146569 6.077444 12.102412 3.142767 34 H 3.105482 4.808655 1.935006 8.112298 4.179243 35 H 5.074426 6.119804 3.319361 10.938177 6.123142 36 H 6.738333 8.824003 3.347069 7.723516 8.046857 37 H 6.656363 8.900599 4.060718 5.644819 7.849999 38 H 7.838730 10.069735 5.827601 3.489064 8.839580 39 H 6.495294 8.445690 4.883012 3.496779 7.264913 40 H 5.022191 7.027940 2.507986 5.660703 6.042218 41 H 4.117514 4.240998 4.925946 10.649712 4.386968 42 H 7.088390 6.051322 8.277405 14.861460 7.026790 43 H 6.715676 6.068290 7.429120 14.645342 6.970816 44 H 3.253191 3.987941 4.076688 10.921744 4.125764 45 H 2.493092 4.192213 2.735749 9.165131 3.735274 46 H 5.546590 6.777973 2.966887 9.597424 6.506898 47 H 6.584665 7.818877 3.475325 10.542091 7.647695 48 H 6.032572 6.808730 4.164093 11.288649 6.878806 11 12 13 14 15 11 C 0.000000 12 C 2.520967 0.000000 13 C 3.304307 1.554889 0.000000 14 C 4.747927 2.550007 1.563701 0.000000 15 C 5.799452 3.915359 2.550897 1.532800 0.000000 16 C 5.398235 2.952406 2.506479 1.501445 2.482046 17 C 7.137742 4.727230 4.784203 3.914226 4.697389 18 C 6.566819 4.326099 4.233742 3.664174 4.351722 19 C 10.178101 8.889566 8.872432 8.898543 9.235890 20 C 7.243318 5.293731 5.235745 4.919416 5.470088 21 C 8.211301 6.310213 6.466868 6.131045 6.771001 22 C 9.070902 7.389688 7.530875 7.326209 7.878083 23 C 9.069929 7.599544 7.572864 7.521877 7.909830 24 C 8.198804 6.777911 6.552972 6.575593 6.834376 25 C 7.243286 5.586370 5.302617 5.215288 5.527058 26 C 3.193474 2.500316 1.520116 2.535721 3.005787 27 C 3.502645 3.548087 2.527353 3.635960 3.697980 28 C 4.153058 4.680977 3.803560 4.790834 4.714205 29 C 4.518972 5.037612 4.344037 5.138926 5.154739 30 C 4.277584 4.361413 3.843294 4.427750 4.681166 31 C 3.629317 3.091748 2.556926 3.118291 3.633538 32 H 3.125432 4.440486 5.150352 6.561539 7.513952 33 H 1.080964 2.858929 3.494512 4.821051 5.814011 34 H 4.215542 2.625962 1.921858 2.517197 3.105231 35 H 4.912423 2.756622 2.171658 1.093862 2.160431 36 H 8.060665 5.682040 5.843412 4.953147 5.702934 37 H 8.454111 6.444098 6.749198 6.296141 7.059656 38 H 9.901396 8.241830 8.489354 8.261151 8.866385 39 H 8.452396 7.254076 6.906071 7.054066 7.168261 40 H 6.710957 5.123162 4.598015 4.585228 4.734728 41 H 3.749272 3.783556 2.716775 3.879086 3.848050 42 H 5.343981 6.081809 5.428240 6.193981 6.128772 43 H 4.971434 5.044976 4.692780 5.099608 5.393991 44 H 2.759652 1.091493 2.191779 2.837860 4.245880 45 H 3.315877 1.091675 2.183764 2.738245 4.175208 46 H 5.930838 4.199199 2.760420 2.162408 1.092019 47 H 6.775531 4.719154 3.508361 2.175909 1.093363 48 H 5.770789 4.235752 2.811594 2.171012 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433516 0.000000 18 C 2.227100 1.371354 0.000000 19 C 7.729391 6.613397 5.696886 0.000000 20 C 3.589450 2.535791 1.466893 4.230142 0.000000 21 C 4.716407 3.035621 2.501019 3.718921 1.401950 22 C 5.971051 4.412460 3.772015 2.452435 2.423508 23 C 6.315865 5.208006 4.266612 1.430298 2.799849 24 C 5.529807 4.939740 3.758697 2.454154 2.423104 25 C 4.146043 3.757535 2.480706 3.721200 1.401714 26 C 3.851003 6.217706 5.724475 10.234093 6.719982 27 C 4.874477 7.224187 6.535033 10.466570 7.335493 28 C 6.136082 8.524665 7.894634 11.802473 8.721044 29 C 6.578260 8.974844 8.533313 12.850063 9.512333 30 C 5.862506 8.191590 7.935167 12.670056 9.052834 31 C 4.509386 6.818435 6.573165 11.428858 7.717498 32 H 6.665504 7.776496 6.864237 8.564843 6.901307 33 H 5.689226 7.581994 7.137842 11.112242 7.962611 34 H 2.466067 4.184622 3.161046 7.045015 3.747227 35 H 2.120360 4.265701 4.329847 9.787805 5.693376 36 H 3.493655 1.080804 2.212745 6.609119 2.938280 37 H 4.822180 2.751287 2.726185 4.587350 2.160667 38 H 6.863856 5.083637 4.650519 2.668737 3.409611 39 H 6.174084 5.879705 4.630993 2.672189 3.408883 40 H 3.759431 4.019423 2.676183 4.599105 2.149672 41 H 4.896324 7.126111 6.260504 9.700335 6.872580 42 H 7.647175 10.047014 9.614133 13.867292 10.585956 43 H 6.504202 8.747574 8.633707 13.563449 9.827065 44 H 3.391567 5.109606 4.977470 9.823158 6.083249 45 H 2.538217 3.849101 3.472696 8.065840 4.412201 46 H 2.756848 4.810691 4.181081 8.529975 5.062420 47 H 2.706771 4.539291 4.424688 9.429424 5.597602 48 H 3.435232 5.730285 5.403039 10.200984 6.510336 21 22 23 24 25 21 C 0.000000 22 C 1.385766 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788988 2.426250 1.401195 0.000000 25 C 2.415536 2.790336 2.412740 1.386619 0.000000 26 C 7.975638 9.012637 8.975673 7.880980 6.677410 27 C 8.646387 9.546406 9.309570 8.104966 7.031472 28 C 10.032843 10.931691 10.671250 9.446969 8.399346 29 C 10.788047 11.788055 11.655345 10.485450 9.354675 30 C 10.265727 11.368228 11.398559 10.320747 9.098234 31 C 8.907812 10.036209 10.127320 9.099296 7.842809 32 H 7.632045 8.049086 7.785230 7.058706 6.587681 33 H 8.966939 9.909404 9.956138 9.058541 8.023121 34 H 5.058923 5.944262 5.794604 4.690707 3.511236 35 H 6.794633 8.062241 8.387785 7.528071 6.154158 36 H 2.941756 4.261022 5.275958 5.281166 4.282270 37 H 1.085940 2.137179 3.392446 3.874601 3.402945 38 H 2.151589 1.085309 2.155608 3.407156 3.875570 39 H 3.874285 3.407473 2.155031 1.085332 2.151543 40 H 3.395987 3.875082 3.398720 2.147737 1.084793 41 H 8.199755 8.983533 8.614905 7.359775 6.389753 42 H 11.867189 12.854994 12.693590 11.504440 10.396701 43 H 10.993689 12.149073 12.263029 11.230917 9.974972 44 H 7.022703 8.178312 8.506072 7.748657 6.520982 45 H 5.322879 6.429546 6.754256 6.061289 4.875485 46 H 6.428331 7.405658 7.267186 6.096146 4.869414 47 H 6.816031 7.961584 8.089512 7.100433 5.790243 48 H 7.825290 8.917651 8.898967 7.772444 6.495832 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409859 1.387972 0.000000 29 C 2.824722 2.430121 1.388413 0.000000 30 C 2.443737 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383402 2.729633 2.396942 1.386206 32 H 5.573289 5.487680 6.306098 7.116475 7.183358 33 H 2.988091 3.373117 3.746360 3.803722 3.455218 34 H 3.193834 3.607836 4.995291 5.875800 5.633324 35 H 2.757981 4.046572 5.009213 5.058306 4.097097 36 H 7.271662 8.299343 9.595200 10.015244 9.187383 37 H 8.267875 9.079860 10.452081 11.092074 10.445084 38 H 9.985454 10.561921 11.947526 12.774710 12.310866 39 H 8.115905 8.155210 9.443180 10.574919 10.551963 40 H 5.871984 6.115125 7.461607 8.463927 8.295820 41 H 2.145100 1.082991 2.151090 3.407633 3.872053 42 H 3.909128 3.405646 2.147494 1.084668 2.166725 43 H 3.411424 3.873662 3.386643 2.167079 1.085048 44 H 2.710758 3.936494 4.860164 4.909259 3.989309 45 H 3.451504 4.468388 5.684189 6.098481 5.398833 46 H 3.328741 3.691686 4.800219 5.505479 5.268963 47 H 4.015105 4.759147 5.697180 6.021532 5.451671 48 H 2.668001 3.214767 3.983236 4.303225 3.905734 31 32 33 34 35 31 C 0.000000 32 H 6.464810 0.000000 33 H 3.022681 4.157396 0.000000 34 H 4.431376 4.802300 4.800226 0.000000 35 H 2.815582 7.094975 4.787528 3.515628 0.000000 36 H 7.816425 8.570583 8.516039 5.221665 5.213262 37 H 9.064790 8.087338 9.151129 5.582597 6.806494 38 H 10.965033 8.785995 10.748445 6.963616 8.935681 39 H 9.407501 7.126976 9.328588 4.989107 8.068156 40 H 7.097339 6.269678 7.440772 2.749400 5.605490 41 H 3.370409 5.085824 3.910024 3.164131 4.530407 42 H 3.392307 7.889350 4.565644 6.930102 6.069069 43 H 2.136293 7.999992 4.032672 6.554496 4.565839 44 H 2.767087 5.160158 2.733996 3.625287 2.601811 45 H 4.082671 4.580361 3.813445 2.538693 3.036219 46 H 4.263568 7.235767 6.098825 2.667065 3.062589 47 H 4.444446 8.480143 6.764549 3.925624 2.526104 48 H 3.091489 7.763313 5.616947 3.760723 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.333132 0.000000 38 H 4.731923 2.467951 0.000000 39 H 6.294769 4.959839 4.299597 0.000000 40 H 4.745239 4.296649 4.960337 2.483453 0.000000 41 H 8.201149 8.745004 10.019919 7.308315 5.432410 42 H 11.083855 12.176623 13.845726 11.552495 9.486677 43 H 9.694147 11.088980 13.060541 11.514565 9.213150 44 H 5.998333 7.016491 8.977588 8.278083 6.096366 45 H 4.749706 5.399633 7.238410 6.655216 4.591081 46 H 5.827018 6.875264 8.439350 6.314443 3.969077 47 H 5.439148 7.021636 8.906254 7.503349 5.101364 48 H 6.735304 8.116947 9.916399 8.028040 5.639203 41 42 43 44 45 41 H 0.000000 42 H 4.292204 0.000000 43 H 4.956564 2.528134 0.000000 44 H 4.422443 5.903917 4.471471 0.000000 45 H 4.543906 7.153170 6.046880 1.775778 0.000000 46 H 3.530828 6.472425 6.103952 4.763778 4.385220 47 H 4.927044 6.948447 6.032913 4.946388 4.831873 48 H 3.569078 5.211129 4.606764 4.432110 4.733857 46 47 48 46 H 0.000000 47 H 1.777583 0.000000 48 H 1.772233 1.774874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343220 0.0739807 0.0660857 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9707158343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9163486606 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000539 -0.000253 0.000375 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245542 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003515 -0.000018700 0.000001814 2 9 -0.000000665 -0.000000896 0.000000736 3 9 -0.000002520 -0.000002245 0.000000185 4 8 0.000006536 0.000003599 -0.000001380 5 7 -0.000012164 0.000014692 0.000013364 6 7 0.000000321 0.000000353 0.000001054 7 7 -0.000000343 -0.000005303 -0.000003610 8 7 0.000001837 -0.000002533 -0.000001747 9 7 -0.009849237 0.005810544 -0.008816452 10 6 0.000000172 -0.000000920 0.000000194 11 6 0.000002459 -0.000003409 -0.000004185 12 6 0.000001094 -0.000013257 -0.000005619 13 6 0.000002437 -0.000025489 -0.000002716 14 6 0.000014574 0.000006763 -0.000004166 15 6 -0.000003561 -0.000012909 0.000013080 16 6 0.000000280 0.000014939 0.000005191 17 6 -0.000003448 0.000015175 0.000005291 18 6 0.000011360 -0.000018057 -0.000007047 19 6 0.009585434 -0.005649139 0.008580784 20 6 -0.000033268 0.000007755 -0.000019693 21 6 0.000022041 -0.000014232 0.000041721 22 6 -0.000129233 0.000058849 0.000057428 23 6 0.000313393 -0.000186596 0.000282747 24 6 0.000027036 0.000008047 -0.000151033 25 6 0.000039594 -0.000021357 0.000014786 26 6 0.000006994 0.000032534 0.000010620 27 6 -0.000002435 -0.000007769 -0.000001667 28 6 0.000003160 0.000001370 -0.000000179 29 6 -0.000004515 -0.000008330 -0.000003444 30 6 0.000002211 0.000002624 0.000001019 31 6 0.000005791 0.000008879 0.000003085 32 1 -0.000000837 0.000000214 0.000000504 33 1 -0.000004626 0.000009074 0.000007246 34 1 -0.000000486 0.000001062 -0.000004411 35 1 0.000002246 -0.000001697 -0.000012467 36 1 -0.000001864 0.000000186 -0.000000113 37 1 0.000002408 -0.000004220 0.000003769 38 1 -0.000000385 -0.000005750 -0.000005559 39 1 -0.000001915 0.000005593 0.000004577 40 1 0.000006768 0.000001372 0.000002460 41 1 -0.000000972 -0.000002711 -0.000001261 42 1 0.000001167 0.000001060 0.000000533 43 1 0.000000265 -0.000000507 -0.000000385 44 1 -0.000003030 -0.000004002 -0.000000748 45 1 0.000001670 0.000003457 0.000001580 46 1 0.000001056 -0.000000097 -0.000001041 47 1 -0.000001737 0.000002116 -0.000004880 48 1 -0.000001546 -0.000000133 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849237 RMS 0.001679523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439393 RMS 0.000895908 Search for a local minimum. Step number 59 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314652 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64693 0.00000 0.00000 0.00000 0.00000 2.64693 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56603 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95497 0.00000 0.00000 0.00000 0.00000 2.95497 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89657 0.00000 0.00000 0.00001 0.00001 2.89658 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06577 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63868 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86090 -0.00000 0.00000 -0.00000 -0.00000 1.86089 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21140 A15 1.94118 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85829 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93052 0.00000 0.00000 0.00001 0.00001 1.93053 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92152 -0.00000 0.00000 -0.00001 -0.00001 1.92151 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86855 0.00000 0.00000 0.00000 0.00000 1.86856 A24 1.91473 0.00000 0.00000 0.00001 0.00001 1.91474 A25 1.89886 0.00000 0.00000 0.00001 0.00001 1.89887 A26 1.93063 -0.00001 0.00000 -0.00002 -0.00002 1.93061 A27 1.93610 0.00000 0.00000 0.00001 0.00001 1.93610 A28 1.91464 0.00000 0.00000 0.00002 0.00002 1.91466 A29 1.89027 0.00000 0.00000 0.00001 0.00001 1.89028 A30 1.91581 -0.00001 0.00000 -0.00002 -0.00002 1.91580 A31 1.91180 -0.00000 0.00000 -0.00001 -0.00001 1.91178 A32 1.89458 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A33 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A34 1.93364 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A35 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92706 A36 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A37 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A38 1.89423 -0.00000 0.00000 -0.00001 -0.00001 1.89422 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14721 A41 2.15483 0.00000 0.00000 0.00000 0.00000 2.15484 A42 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11221 0.00000 0.00000 0.00000 0.00000 2.11222 A44 2.24368 0.00000 0.00000 0.00001 0.00001 2.24369 A45 1.99059 0.00001 0.00000 0.00002 0.00002 1.99061 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20930 -0.00000 0.00000 -0.00001 -0.00001 2.20929 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08911 -0.00001 0.00000 -0.00004 -0.00004 2.08907 A50 2.07668 0.00002 0.00000 0.00008 0.00008 2.07677 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A53 2.08028 -0.00001 0.00000 -0.00003 -0.00003 2.08025 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10640 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07888 0.00000 0.00000 0.00001 0.00001 2.07888 A65 2.09789 -0.00001 0.00000 -0.00003 -0.00003 2.09786 A66 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10390 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13978 -0.00000 0.00000 -0.00001 -0.00001 3.13977 A85 3.14477 0.00000 0.00000 0.00001 0.00001 3.14478 D1 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D2 -3.13948 -0.00000 0.00000 -0.00001 -0.00001 -3.13949 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10399 -0.00001 0.00000 -0.00002 -0.00002 -3.10400 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19152 D6 -0.92646 -0.00000 0.00000 -0.00001 -0.00001 -0.92647 D7 -3.03026 0.00000 0.00000 0.00001 0.00001 -3.03025 D8 0.01228 -0.00000 0.00000 -0.00001 -0.00001 0.01227 D9 3.04880 -0.00001 0.00000 -0.00003 -0.00003 3.04877 D10 -0.01511 0.00000 0.00000 0.00001 0.00001 -0.01509 D11 3.12913 0.00001 0.00000 0.00002 0.00002 3.12914 D12 -3.03903 0.00001 0.00000 0.00003 0.00003 -3.03900 D13 0.10520 0.00001 0.00000 0.00004 0.00004 0.10523 D14 -1.58891 0.00001 0.00000 0.00003 0.00003 -1.58888 D15 2.55410 0.00001 0.00000 0.00002 0.00002 2.55413 D16 0.50185 0.00001 0.00000 0.00003 0.00003 0.50188 D17 1.42429 0.00000 0.00000 0.00001 0.00001 1.42431 D18 -0.71588 0.00000 0.00000 0.00001 0.00001 -0.71587 D19 -2.76813 0.00000 0.00000 0.00001 0.00001 -2.76812 D20 -0.00603 0.00000 0.00000 0.00001 0.00001 -0.00602 D21 3.12783 0.00000 0.00000 0.00001 0.00001 3.12783 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 -0.00000 0.00000 -0.00001 -0.00001 0.01042 D25 -3.13392 -0.00000 0.00000 -0.00001 -0.00001 -3.13394 D26 -0.00697 -0.00000 0.00000 -0.00001 -0.00001 -0.00698 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D28 0.01390 0.00000 0.00000 0.00001 0.00001 0.01392 D29 -3.14134 0.00001 0.00000 0.00004 0.00004 -3.14130 D30 0.88110 0.00000 0.00000 0.00000 0.00000 0.88110 D31 3.00753 0.00000 0.00000 0.00001 0.00001 3.00753 D32 -1.16152 -0.00000 0.00000 -0.00000 -0.00000 -1.16152 D33 3.01106 0.00000 0.00000 0.00001 0.00001 3.01107 D34 -1.14570 0.00000 0.00000 0.00002 0.00002 -1.14569 D35 0.96843 0.00000 0.00000 0.00000 0.00000 0.96844 D36 -1.17303 0.00000 0.00000 0.00001 0.00001 -1.17301 D37 0.95340 0.00000 0.00000 0.00002 0.00002 0.95341 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02089 0.00001 0.00000 0.00004 0.00004 -1.02085 D40 1.09859 0.00001 0.00000 0.00003 0.00003 1.09862 D41 -3.11952 0.00001 0.00000 0.00004 0.00004 -3.11947 D42 3.14029 0.00001 0.00000 0.00004 0.00004 3.14033 D43 -1.02341 0.00001 0.00000 0.00003 0.00003 -1.02338 D44 1.04166 0.00001 0.00000 0.00005 0.00005 1.04171 D45 1.04541 0.00001 0.00000 0.00003 0.00003 1.04544 D46 -3.11829 0.00001 0.00000 0.00002 0.00002 -3.11827 D47 -1.05321 0.00001 0.00000 0.00004 0.00004 -1.05318 D48 -0.05077 0.00002 0.00000 0.00006 0.00006 -0.05071 D49 3.13864 0.00001 0.00000 0.00003 0.00003 3.13867 D50 2.02535 0.00002 0.00000 0.00006 0.00006 2.02541 D51 -1.06843 0.00001 0.00000 0.00003 0.00003 -1.06840 D52 -2.15347 0.00002 0.00000 0.00007 0.00007 -2.15340 D53 1.03594 0.00001 0.00000 0.00004 0.00004 1.03597 D54 0.99787 0.00000 0.00000 0.00000 0.00000 0.99787 D55 3.09706 0.00000 0.00000 0.00001 0.00001 3.09707 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08709 D57 -1.12093 -0.00000 0.00000 -0.00001 -0.00001 -1.12094 D58 0.97826 -0.00000 0.00000 -0.00000 -0.00000 0.97826 D59 3.07730 -0.00000 0.00000 -0.00001 -0.00001 3.07729 D60 3.08364 0.00000 0.00000 0.00001 0.00001 3.08365 D61 -1.10035 0.00001 0.00000 0.00002 0.00002 -1.10033 D62 0.99869 0.00000 0.00000 0.00001 0.00001 0.99870 D63 2.33322 0.00002 0.00000 0.00007 0.00007 2.33329 D64 -0.80502 0.00002 0.00000 0.00005 0.00005 -0.80497 D65 -1.81834 0.00002 0.00000 0.00007 0.00007 -1.81827 D66 1.32660 0.00002 0.00000 0.00006 0.00006 1.32666 D67 0.27082 0.00001 0.00000 0.00005 0.00005 0.27086 D68 -2.86742 0.00001 0.00000 0.00003 0.00003 -2.86739 D69 -0.01431 -0.00000 0.00000 -0.00001 -0.00001 -0.01432 D70 -3.14108 -0.00001 0.00000 -0.00004 -0.00004 -3.14113 D71 3.09538 0.00000 0.00000 0.00001 0.00001 3.09539 D72 -0.03139 -0.00001 0.00000 -0.00002 -0.00002 -0.03142 D73 2.84431 0.00001 0.00000 0.00003 0.00003 2.84434 D74 -0.29719 0.00002 0.00000 0.00006 0.00006 -0.29713 D75 -0.31281 0.00002 0.00000 0.00006 0.00006 -0.31275 D76 2.82888 0.00003 0.00000 0.00009 0.00009 2.82897 D77 3.12797 0.00001 0.00000 0.00003 0.00003 3.12799 D78 -0.03772 0.00001 0.00000 0.00003 0.00003 -0.03769 D79 -0.01372 -0.00000 0.00000 -0.00001 -0.00001 -0.01373 D80 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10377 D81 -3.13116 -0.00001 0.00000 -0.00004 -0.00004 -3.13121 D82 0.00374 -0.00000 0.00000 -0.00001 -0.00001 0.00372 D83 0.01053 -0.00000 0.00000 -0.00001 -0.00001 0.01051 D84 -3.13776 0.00000 0.00000 0.00002 0.00002 -3.13774 D85 0.00687 0.00001 0.00000 0.00002 0.00002 0.00688 D86 3.13717 0.00000 0.00000 0.00001 0.00001 3.13718 D87 -3.11083 0.00000 0.00000 0.00001 0.00001 -3.11081 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14153 -0.00001 0.00000 -0.00002 -0.00002 3.14150 D90 0.00332 -0.00000 0.00000 -0.00001 -0.00001 0.00331 D91 0.01110 -0.00000 0.00000 -0.00001 -0.00001 0.01109 D92 -3.12710 -0.00000 0.00000 -0.00000 -0.00000 -3.12711 D93 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00646 -0.00000 0.00000 -0.00001 -0.00001 -0.00647 D96 3.13733 -0.00000 0.00000 -0.00001 -0.00001 3.13732 D97 -0.00054 0.00001 0.00000 0.00002 0.00002 -0.00052 D98 -3.13537 -0.00000 0.00000 -0.00001 -0.00001 -3.13538 D99 3.13883 0.00001 0.00000 0.00002 0.00002 3.13885 D100 0.00400 -0.00000 0.00000 -0.00001 -0.00001 0.00400 D101 -3.09697 -0.00001 0.00000 -0.00004 -0.00004 -3.09701 D102 0.02962 -0.00000 0.00000 -0.00002 -0.00002 0.02960 D103 -0.00079 -0.00000 0.00000 -0.00001 -0.00001 -0.00080 D104 3.12580 0.00000 0.00000 0.00002 0.00002 3.12581 D105 -0.03560 0.00001 0.00000 0.00003 0.00003 -0.03557 D106 3.09414 0.00001 0.00000 0.00004 0.00004 3.09418 D107 -3.13068 -0.00000 0.00000 -0.00000 -0.00000 -3.13069 D108 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D109 3.14126 0.00001 0.00000 0.00002 0.00002 3.14128 D110 0.00223 0.00000 0.00000 0.00001 0.00001 0.00224 D111 0.01485 -0.00000 0.00000 -0.00001 -0.00001 0.01484 D112 -3.12419 -0.00001 0.00000 -0.00002 -0.00002 -3.12421 D113 -3.14091 -0.00000 0.00000 -0.00001 -0.00001 -3.14092 D114 -0.00133 -0.00000 0.00000 -0.00001 -0.00001 -0.00134 D115 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00188 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00014 -0.00000 0.00000 -0.00001 -0.00001 0.00013 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13941 -0.00000 0.00000 -0.00001 -0.00001 -3.13942 D120 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D121 3.13122 0.00001 0.00000 0.00002 0.00002 3.13124 D122 0.00127 0.00000 0.00000 0.00001 0.00001 0.00128 D123 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01012 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032852 0.000006 NO RMS Displacement 0.003147 0.000004 NO Predicted change in Energy=-9.254580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995768 7.965987 6.679196 2 9 0 -2.065552 10.759669 2.809478 3 9 0 2.432666 9.547213 0.022721 4 8 0 1.047747 8.401279 4.457858 5 7 0 1.086245 11.118750 5.116639 6 7 0 2.047966 10.820015 6.013748 7 7 0 2.792098 12.360204 4.528749 8 7 0 -0.521544 7.364336 6.469459 9 7 0 3.797116 4.333727 11.940069 10 6 0 3.044628 11.592427 5.619897 11 6 0 1.551089 12.027464 4.235984 12 6 0 -0.158169 10.397818 5.118003 13 6 0 -0.093894 9.162347 4.176108 14 6 0 -1.385454 8.298342 4.350834 15 6 0 -1.352133 7.071754 3.432218 16 6 0 -1.510554 7.858462 5.780937 17 6 0 -2.200491 7.299639 8.046711 18 6 0 -0.883432 7.048730 7.758550 19 6 0 3.017962 4.793257 11.242489 20 6 0 0.117567 6.480585 8.667886 21 6 0 -0.081610 6.469447 10.055645 22 6 0 0.864384 5.915348 10.903114 23 6 0 2.039697 5.365684 10.371260 24 6 0 2.254075 5.382698 8.986462 25 6 0 1.299538 5.936154 8.146789 26 6 0 0.035976 9.646686 2.741084 27 6 0 1.182340 9.354002 2.003086 28 6 0 1.320186 9.842800 0.711366 29 6 0 0.346182 10.629302 0.111012 30 6 0 -0.802627 10.928912 0.837276 31 6 0 -0.937199 10.437049 2.126278 32 1 0 3.989122 11.606746 6.145780 33 1 0 0.956091 12.407968 3.417647 34 1 0 0.911127 8.009748 5.340136 35 1 0 -2.250596 8.919252 4.100762 36 1 0 -2.738122 7.105696 8.964034 37 1 0 -0.974769 6.918193 10.480087 38 1 0 0.709312 5.911832 11.977271 39 1 0 3.167105 4.959637 8.579868 40 1 0 1.457294 5.947003 7.073586 41 1 0 1.965847 8.755973 2.451802 42 1 0 0.491242 10.996041 -0.899415 43 1 0 -1.596467 11.538973 0.418977 44 1 0 -0.968611 11.065807 4.820800 45 1 0 -0.327151 10.073947 6.146743 46 1 0 -0.458162 6.479426 3.638296 47 1 0 -2.234735 6.445668 3.588659 48 1 0 -1.326919 7.381013 2.384019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862580 0.000000 3 F 8.733661 5.428630 0.000000 4 O 4.633987 4.239315 4.785562 0.000000 5 N 5.389279 3.922468 5.498235 2.796449 0.000000 6 N 5.833314 5.214597 6.136809 3.044916 1.348686 7 N 7.578454 5.395773 5.324134 4.326762 2.190150 8 N 2.554948 5.225678 7.419754 2.753991 4.302411 9 N 9.328096 12.610762 13.079195 8.949162 9.997228 10 C 7.124575 5.891170 5.990475 3.939708 2.076753 11 C 6.568012 4.089292 4.967939 3.667669 1.348107 12 C 4.050074 3.016345 5.779087 2.424085 1.438162 13 C 4.014673 2.882109 4.876705 1.400697 2.470797 14 C 2.850411 2.982691 5.905107 2.437728 3.827591 15 C 3.747541 3.807557 5.663679 2.928992 5.016088 16 C 1.739050 4.189821 7.180384 2.930886 4.220680 17 C 1.716562 6.278426 9.534262 4.964325 5.828684 18 C 2.543291 6.297761 8.779634 4.056280 5.236830 19 C 8.188701 11.513291 12.199421 7.932893 9.014957 20 C 3.981729 7.576115 9.460590 4.720025 5.921340 21 C 4.704505 8.651531 10.791376 6.028486 6.882855 22 C 6.078436 9.877192 11.577258 6.910485 7.785109 23 C 6.763788 10.155230 11.168342 6.720649 7.849706 24 C 6.289492 9.258841 9.885532 5.574524 7.017240 25 C 4.972294 7.942104 8.962377 4.443923 6.007213 26 C 5.246423 2.379039 3.625399 2.349901 2.985515 27 C 6.422552 3.629734 2.349999 2.636608 3.580193 28 C 7.600321 4.087290 1.341349 4.023482 4.592298 29 C 7.836001 3.621488 2.352047 4.934708 5.083655 30 C 6.907737 2.348021 3.611054 4.787633 4.681541 31 C 5.574308 1.357949 4.070965 3.677041 3.674412 32 H 7.894831 6.964735 6.645006 4.666454 3.118328 33 H 6.781304 3.495294 4.678645 4.140531 2.136726 34 H 4.130234 4.777752 5.740538 0.974872 3.121941 35 H 2.848213 2.255835 6.241610 3.357809 4.123628 36 H 2.454988 7.189050 10.613441 6.026355 6.747802 37 H 4.430472 8.647832 11.308354 6.523600 7.117516 38 H 6.783567 10.735448 12.613375 7.928018 8.621042 39 H 7.115596 9.711770 9.737044 5.773001 7.366044 40 H 4.905263 7.331768 7.976689 3.610157 5.542048 41 H 6.566016 4.516072 2.597001 2.234497 3.668484 42 H 8.875574 4.510981 2.592020 5.978533 6.046651 43 H 7.342657 2.557704 4.511988 5.757564 5.426008 44 H 4.143897 2.311366 6.074239 3.361121 2.076718 45 H 3.442168 3.824865 6.737780 2.745996 2.037257 46 H 4.230412 4.646625 5.553430 2.575454 5.108231 47 H 3.527317 4.387067 6.642298 3.918495 5.933071 48 H 4.644976 3.484525 4.939901 3.313727 5.221231 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330332 6.301213 0.000000 9 N 8.958389 10.970964 7.600197 0.000000 10 C 1.321013 1.357887 5.596079 9.653991 0.000000 11 C 2.205734 1.317775 5.570366 11.117156 2.082098 12 C 2.418189 3.591970 3.340732 9.947767 3.454981 13 C 3.272972 4.321990 2.945367 9.936529 4.223758 14 C 4.573018 5.829435 2.471291 10.008681 5.664552 15 C 5.681059 6.807696 3.162328 10.314799 6.674873 16 C 4.635521 6.351887 1.302445 8.861717 5.892208 17 C 5.880082 7.931665 2.304511 7.741199 7.199217 18 C 5.085274 7.221696 1.375618 6.838412 6.375631 19 C 8.037564 10.118499 6.474594 1.142307 8.822866 20 C 5.440730 7.671733 2.454090 5.371709 6.632409 21 C 6.308682 8.573552 3.722244 4.812158 7.462851 22 C 7.025847 9.267404 4.865970 3.489658 8.055748 23 C 6.981239 9.144635 5.077264 2.571891 7.896686 24 C 6.200317 8.297365 4.238661 3.493581 7.107705 25 C 5.381645 7.522391 2.858229 4.816082 6.436144 26 C 4.016857 4.260884 4.406897 11.269208 4.596244 27 C 4.357053 4.243529 5.177884 11.436076 4.643273 28 C 5.440575 4.803775 6.533788 12.750248 5.488950 29 C 6.146115 5.338063 7.200194 13.837261 6.209431 30 C 5.910465 5.347674 6.671334 13.708615 6.173742 31 C 4.916329 4.835085 5.336437 12.488986 5.421736 32 H 2.098682 2.148338 6.200720 9.300938 1.081123 33 H 3.233192 2.146568 6.077433 12.078761 3.142770 34 H 3.105440 4.808624 1.935064 8.087100 4.179196 35 H 5.074451 6.119811 3.319354 10.911306 6.123156 36 H 6.738471 8.824111 3.347091 7.697398 8.047000 37 H 6.656525 8.900742 4.060738 5.619778 7.850189 38 H 7.838742 10.069756 5.827587 3.467901 8.839631 39 H 6.494727 8.445152 4.882882 3.475576 7.264319 40 H 5.021792 7.027592 2.507908 5.635609 6.041826 41 H 4.117581 4.241094 4.925986 10.627183 4.387034 42 H 7.088455 6.051433 8.277398 14.838045 7.026869 43 H 6.715672 6.068290 7.429091 14.619913 6.970810 44 H 3.253195 3.987944 4.076621 10.895735 4.125770 45 H 2.493088 4.192206 2.735677 9.139055 3.735270 46 H 5.546545 6.777953 2.966912 9.572400 6.506848 47 H 6.584641 7.818859 3.475339 10.516158 7.647662 48 H 6.032538 6.808708 4.164100 11.263205 6.878760 11 12 13 14 15 11 C 0.000000 12 C 2.520965 0.000000 13 C 3.304308 1.554891 0.000000 14 C 4.747928 2.550015 1.563701 0.000000 15 C 5.799465 3.915370 2.550905 1.532803 0.000000 16 C 5.398251 2.952416 2.506495 1.501446 2.482033 17 C 7.137809 4.727275 4.784245 3.914230 4.697360 18 C 6.566822 4.326070 4.233750 3.664162 4.351708 19 C 10.177258 8.888658 8.871659 8.897787 9.235238 20 C 7.243245 5.293620 5.235707 4.919375 5.470075 21 C 8.211316 6.310173 6.466902 6.131047 6.771026 22 C 9.070841 7.389565 7.530864 7.326173 7.878104 23 C 9.069711 7.599322 7.572764 7.521813 7.909835 24 C 8.198423 6.777560 6.552725 6.575424 6.834272 25 C 7.243047 5.586134 5.302478 5.215207 5.527035 26 C 3.193493 2.500327 1.520114 2.535703 3.005792 27 C 3.502743 3.548129 2.527356 3.635919 3.697921 28 C 4.153192 4.681028 3.803561 4.790779 4.714129 29 C 4.519077 5.037649 4.344034 5.138874 5.154689 30 C 4.277618 4.361423 3.843287 4.427717 4.681170 31 C 3.629305 3.091738 2.556918 3.118276 3.633573 32 H 3.125433 4.440479 5.150312 6.561512 7.513892 33 H 1.080964 2.858931 3.494536 4.821067 5.814059 34 H 4.215536 2.625950 1.921851 2.517199 3.105210 35 H 4.912441 2.756663 2.171667 1.093863 2.160426 36 H 8.060743 5.682093 5.843457 4.953153 5.702904 37 H 8.454196 6.444112 6.749246 6.296127 7.059635 38 H 9.901367 8.241733 8.489354 8.261115 8.866393 39 H 8.451924 7.253673 6.905794 7.053898 7.168183 40 H 6.710648 5.122869 4.597826 4.585127 4.734713 41 H 3.749398 3.783613 2.716782 3.879043 3.847960 42 H 5.344103 6.081852 5.428237 6.193923 6.128711 43 H 4.971446 5.044976 4.692772 5.099580 5.394012 44 H 2.759652 1.091493 2.191784 2.837866 4.245904 45 H 3.315873 1.091675 2.183764 2.738259 4.175212 46 H 5.930856 4.199206 2.760435 2.162415 1.092018 47 H 6.775540 4.719164 3.508367 2.175911 1.093364 48 H 5.770807 4.235771 2.811599 2.171010 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.433521 0.000000 18 C 2.227083 1.371362 0.000000 19 C 7.728615 6.612655 5.696128 0.000000 20 C 3.589401 2.535764 1.466861 4.229415 0.000000 21 C 4.716394 3.035571 2.501027 3.718273 1.402024 22 C 5.970990 4.412342 3.771963 2.451971 2.423525 23 C 6.315796 5.207965 4.266566 1.429586 2.799834 24 C 5.529668 4.939731 3.758641 2.453696 2.423120 25 C 4.145978 3.757566 2.480708 3.720559 1.401785 26 C 3.851001 6.217724 5.724479 10.233373 6.719958 27 C 4.874472 7.224220 6.535063 10.465968 7.335518 28 C 6.136060 8.524677 7.894654 11.801902 8.721066 29 C 6.578227 8.974826 8.533304 12.849421 9.512318 30 C 5.862475 8.191557 7.935136 12.669319 9.052780 31 C 4.509366 6.818414 6.573133 11.428079 7.717433 32 H 6.665522 7.776633 6.864279 8.564066 6.901267 33 H 5.689242 7.582035 7.137836 11.111404 7.962537 34 H 2.466117 4.184730 3.161127 7.044313 3.747265 35 H 2.120360 4.265697 4.329827 9.787023 5.693322 36 H 3.493664 1.080806 2.212761 6.608422 2.938269 37 H 4.822155 2.751221 2.726196 4.586776 2.160734 38 H 6.863799 5.083529 4.650482 2.668516 3.409644 39 H 6.173953 5.879706 4.630953 2.671980 3.408916 40 H 3.759353 4.019451 2.676188 4.598540 2.149738 41 H 4.896329 7.126169 6.260563 9.699807 6.872644 42 H 7.647136 10.046989 9.614122 13.866676 10.585945 43 H 6.504165 8.747521 8.633657 13.562672 9.826988 44 H 3.391552 5.109603 4.977402 9.822207 6.083101 45 H 2.538233 3.849164 3.472651 8.064868 4.412050 46 H 2.756842 4.810674 4.181083 8.529382 5.062434 47 H 2.706752 4.539236 4.424669 9.428807 5.597597 48 H 3.435220 5.730256 5.403025 10.200342 6.510323 21 22 23 24 25 21 C 0.000000 22 C 1.385689 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789193 2.426625 1.401396 0.000000 25 C 2.415720 2.790541 2.412787 1.386545 0.000000 26 C 7.975681 9.012652 8.975604 7.880756 6.677296 27 C 8.646498 9.546514 9.309569 8.104777 7.031394 28 C 10.032950 10.931805 10.671261 9.446792 8.399275 29 C 10.788101 11.788102 11.655314 10.485252 9.354583 30 C 10.265721 11.368195 11.398472 10.320521 9.098116 31 C 8.907792 10.036151 10.127209 9.099056 7.842678 32 H 7.632152 8.049114 7.784972 7.058232 6.587375 33 H 8.966933 9.909326 9.955937 9.058194 8.022912 34 H 5.059060 5.944361 5.794562 4.690479 3.511119 35 H 6.794607 8.062167 8.387705 7.527904 6.154076 36 H 2.941680 4.260870 5.275934 5.281217 4.282337 37 H 1.085936 2.137086 3.392511 3.874802 3.403109 38 H 2.151543 1.085299 2.155801 3.407523 3.875765 39 H 3.874479 3.407840 2.155228 1.085322 2.151500 40 H 3.396153 3.875285 3.398791 2.147649 1.084790 41 H 8.199922 8.983710 8.614948 7.359609 6.389697 42 H 11.867248 12.855053 12.693571 11.504250 10.396615 43 H 10.993647 12.148995 12.262916 11.230681 9.974843 44 H 7.022600 8.178120 8.505817 7.748301 6.520739 45 H 5.322803 6.429368 6.753980 6.060903 4.875205 46 H 6.428395 7.405734 7.267222 6.096058 4.869411 47 H 6.816042 7.961597 8.089549 7.100394 5.790270 48 H 7.825318 8.917678 8.898970 7.772325 6.495800 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409857 1.387972 0.000000 29 C 2.824719 2.430122 1.388414 0.000000 30 C 2.443735 2.789184 2.387850 1.391757 0.000000 31 C 1.396327 2.383403 2.729633 2.396941 1.386206 32 H 5.573254 5.487695 6.306154 7.116519 7.183352 33 H 2.988147 3.373259 3.746545 3.803876 3.455286 34 H 3.193827 3.607835 4.995289 5.875794 5.633313 35 H 2.757952 4.046517 5.009135 5.058224 4.097035 36 H 7.271682 8.299379 9.595214 10.015224 9.187346 37 H 8.267917 9.079969 10.452179 11.092112 10.445062 38 H 9.985474 10.562039 11.947648 12.774760 12.310831 39 H 8.115652 8.154986 9.442972 10.574697 10.551718 40 H 5.871829 6.114999 7.461493 8.463801 8.295675 41 H 2.145101 1.082991 2.151090 3.407634 3.872055 42 H 3.909125 3.405646 2.147494 1.084667 2.166725 43 H 3.411421 3.873663 3.386644 2.167079 1.085048 44 H 2.710778 3.936543 4.860224 4.909309 3.989330 45 H 3.451511 4.468419 5.684229 6.098511 5.398841 46 H 3.328769 3.691659 4.800180 5.505467 5.268994 47 H 4.015100 4.759080 5.697085 6.021457 5.451653 48 H 2.668005 3.214681 3.983130 4.303162 3.905750 31 32 33 34 35 31 C 0.000000 32 H 6.464769 0.000000 33 H 3.022697 4.157397 0.000000 34 H 4.431363 4.802241 4.800242 0.000000 35 H 2.815547 7.094985 4.787549 3.515642 0.000000 36 H 7.816402 8.570754 8.516085 5.221778 5.213260 37 H 9.064761 8.087581 9.151170 5.582759 6.806450 38 H 10.964974 8.786097 10.748389 6.963731 8.935605 39 H 9.407241 7.126328 9.328169 4.988835 8.067988 40 H 7.097180 6.269264 7.440508 2.749194 5.605390 41 H 3.370410 5.085865 3.910183 3.164136 4.530356 42 H 3.392305 7.889418 4.565812 6.930097 6.068979 43 H 2.136293 7.999980 4.032706 6.554484 4.565782 44 H 2.767087 5.160166 2.733992 3.625275 2.601852 45 H 4.082663 4.580359 3.813441 2.538674 3.036280 46 H 4.263620 7.235692 6.098886 2.667039 3.062589 47 H 4.444466 8.480094 6.764586 3.925616 2.526088 48 H 3.091547 7.763245 5.617009 3.760690 2.483258 36 37 38 39 40 36 H 0.000000 37 H 2.333021 0.000000 38 H 4.731777 2.467884 0.000000 39 H 6.294828 4.960029 4.299973 0.000000 40 H 4.745301 4.296789 4.960529 2.483391 0.000000 41 H 8.201214 8.745172 10.020109 7.308104 5.432295 42 H 11.083826 12.176662 13.845786 11.552282 9.486558 43 H 9.694087 11.088916 13.060456 11.514314 9.213002 44 H 5.998336 7.016429 8.977415 8.277684 6.096082 45 H 4.749781 5.399636 7.238268 6.654779 4.590746 46 H 5.826999 6.875282 8.439412 6.314385 3.969088 47 H 5.439089 7.021579 8.906246 7.503355 5.101417 48 H 6.735272 8.116929 9.916412 8.027943 5.639173 41 42 43 44 45 41 H 0.000000 42 H 4.292205 0.000000 43 H 4.956566 2.528133 0.000000 44 H 4.422503 5.903973 4.471480 0.000000 45 H 4.543950 7.153207 6.046881 1.775777 0.000000 46 H 3.530759 6.472404 6.103996 4.763797 4.385208 47 H 4.926951 6.948356 6.032912 4.946405 4.831881 48 H 3.568952 5.211053 4.606807 4.432154 4.733869 46 47 48 46 H 0.000000 47 H 1.777586 0.000000 48 H 1.772233 1.774868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344675 0.0740363 0.0661387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8609278865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8065797937 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000522 0.000182 -0.000277 Rot= 1.000000 0.000002 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156591 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004863 -0.000003086 -0.000031309 2 9 0.000002019 0.000000681 -0.000004382 3 9 0.000005585 -0.000003446 -0.000005323 4 8 0.000010320 0.000012843 -0.000015717 5 7 -0.000005493 0.000018529 0.000014828 6 7 -0.000000263 0.000003750 -0.000004944 7 7 0.000007677 -0.000000435 -0.000002674 8 7 -0.000005742 0.000010680 0.000002887 9 7 0.035451258 -0.020902698 0.031735747 10 6 -0.000002919 -0.000000184 -0.000001913 11 6 -0.000000720 -0.000009992 -0.000000720 12 6 -0.000005469 -0.000017220 -0.000002777 13 6 -0.000002279 -0.000033422 -0.000000626 14 6 0.000013284 0.000000099 -0.000001144 15 6 -0.000001927 -0.000006036 0.000008501 16 6 -0.000030352 0.000023429 0.000004534 17 6 0.000031835 0.000003151 -0.000001733 18 6 -0.000041942 -0.000005058 -0.000014540 19 6 -0.034493686 0.020347436 -0.030881853 20 6 0.000086086 -0.000055040 0.000087170 21 6 -0.000076807 0.000056947 -0.000152508 22 6 0.000458628 -0.000217991 -0.000207174 23 6 -0.001132190 0.000665281 -0.001016734 24 6 -0.000083359 -0.000001174 0.000546968 25 6 -0.000146841 0.000074217 -0.000052222 26 6 0.000010863 0.000033092 0.000013980 27 6 -0.000004332 -0.000006824 -0.000003761 28 6 -0.000005775 0.000002940 0.000004497 29 6 -0.000002184 -0.000008176 -0.000003911 30 6 0.000000859 0.000002549 0.000001124 31 6 0.000003171 0.000009000 0.000004879 32 1 -0.000000694 0.000000446 0.000000567 33 1 -0.000004567 0.000008006 0.000007134 34 1 -0.000009063 -0.000008895 0.000012563 35 1 0.000003831 -0.000001534 -0.000012180 36 1 0.000002767 -0.000001342 -0.000004133 37 1 -0.000013771 0.000006171 -0.000014162 38 1 -0.000013337 -0.000001801 0.000017874 39 1 0.000016167 -0.000001051 -0.000013491 40 1 -0.000012672 0.000009846 -0.000006109 41 1 -0.000001749 -0.000002632 0.000000591 42 1 0.000001172 0.000001110 0.000000215 43 1 0.000000125 -0.000000373 -0.000000498 44 1 -0.000002053 -0.000003382 -0.000000639 45 1 0.000000450 0.000000516 -0.000000641 46 1 0.000000804 -0.000000357 0.000000372 47 1 -0.000001132 0.000003183 -0.000002540 48 1 -0.000000722 -0.000001755 -0.000004077 ------------------------------------------------------------------- Cartesian Forces: Max 0.035451258 RMS 0.006044885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970039 RMS 0.003224482 Search for a local minimum. Step number 60 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313676 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64693 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56603 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 2.95497 -0.00001 0.00000 -0.00001 -0.00001 2.95496 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89658 -0.00000 0.00000 -0.00000 -0.00000 2.89658 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06362 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63868 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86089 -0.00001 0.00000 -0.00001 -0.00001 1.86088 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26124 -0.00000 0.00000 -0.00000 -0.00000 2.26124 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92815 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21140 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85829 A18 1.93053 0.00000 0.00000 0.00000 0.00000 1.93053 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A24 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A25 1.89887 0.00000 0.00000 0.00000 0.00000 1.89887 A26 1.93061 0.00000 0.00000 0.00000 0.00000 1.93061 A27 1.93610 0.00000 0.00000 0.00000 0.00000 1.93610 A28 1.91466 -0.00001 0.00000 -0.00001 -0.00001 1.91465 A29 1.89028 0.00001 0.00000 0.00001 0.00001 1.89029 A30 1.91580 0.00000 0.00000 0.00000 0.00000 1.91580 A31 1.91178 -0.00001 0.00000 -0.00001 -0.00001 1.91178 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A33 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A34 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A37 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A38 1.89422 -0.00000 0.00000 -0.00000 -0.00000 1.89422 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92686 A43 2.11222 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A44 2.24369 -0.00001 0.00000 -0.00001 -0.00001 2.24368 A45 1.99061 -0.00002 0.00000 -0.00002 -0.00002 1.99059 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20929 0.00001 0.00000 0.00001 0.00001 2.20931 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08907 0.00005 0.00000 0.00005 0.00005 2.08912 A50 2.07677 -0.00009 0.00000 -0.00009 -0.00009 2.07668 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A53 2.08025 0.00003 0.00000 0.00003 0.00003 2.08028 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10640 A64 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A65 2.09786 0.00003 0.00000 0.00003 0.00003 2.09789 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13977 0.00001 0.00000 0.00001 0.00001 3.13977 A85 3.14478 -0.00001 0.00000 -0.00001 -0.00001 3.14477 D1 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D2 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10400 -0.00000 0.00000 -0.00000 -0.00000 -3.10401 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19153 D6 -0.92647 0.00000 0.00000 0.00000 0.00000 -0.92647 D7 -3.03025 0.00000 0.00000 0.00000 0.00000 -3.03024 D8 0.01227 -0.00000 0.00000 -0.00000 -0.00000 0.01227 D9 3.04877 -0.00001 0.00000 -0.00001 -0.00001 3.04876 D10 -0.01509 0.00000 0.00000 0.00000 0.00000 -0.01509 D11 3.12914 0.00000 0.00000 0.00000 0.00000 3.12915 D12 -3.03900 0.00001 0.00000 0.00001 0.00001 -3.03899 D13 0.10523 0.00001 0.00000 0.00001 0.00001 0.10524 D14 -1.58888 0.00001 0.00000 0.00001 0.00001 -1.58887 D15 2.55413 0.00001 0.00000 0.00001 0.00001 2.55414 D16 0.50188 0.00001 0.00000 0.00001 0.00001 0.50189 D17 1.42431 0.00000 0.00000 0.00000 0.00000 1.42431 D18 -0.71587 0.00000 0.00000 0.00000 0.00000 -0.71587 D19 -2.76812 0.00000 0.00000 0.00000 0.00000 -2.76812 D20 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00602 D21 3.12783 0.00000 0.00000 0.00000 0.00000 3.12783 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 -0.00000 0.00000 -0.00000 -0.00000 0.01042 D25 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D28 0.01392 0.00000 0.00000 0.00000 0.00000 0.01392 D29 -3.14130 0.00001 0.00000 0.00001 0.00001 -3.14128 D30 0.88110 0.00001 0.00000 0.00001 0.00001 0.88111 D31 3.00753 0.00000 0.00000 0.00000 0.00000 3.00754 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16152 D33 3.01107 0.00001 0.00000 0.00001 0.00001 3.01107 D34 -1.14569 0.00000 0.00000 0.00000 0.00000 -1.14569 D35 0.96844 0.00000 0.00000 0.00000 0.00000 0.96844 D36 -1.17301 0.00000 0.00000 0.00000 0.00000 -1.17301 D37 0.95341 0.00000 0.00000 0.00000 0.00000 0.95342 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06754 D39 -1.02085 0.00001 0.00000 0.00001 0.00001 -1.02085 D40 1.09862 0.00001 0.00000 0.00001 0.00001 1.09863 D41 -3.11947 0.00001 0.00000 0.00001 0.00001 -3.11946 D42 3.14033 0.00001 0.00000 0.00001 0.00001 3.14034 D43 -1.02338 0.00001 0.00000 0.00001 0.00001 -1.02337 D44 1.04171 0.00001 0.00000 0.00001 0.00001 1.04172 D45 1.04544 0.00001 0.00000 0.00001 0.00001 1.04545 D46 -3.11827 0.00001 0.00000 0.00001 0.00001 -3.11826 D47 -1.05318 0.00001 0.00000 0.00001 0.00001 -1.05317 D48 -0.05071 0.00002 0.00000 0.00002 0.00002 -0.05069 D49 3.13867 0.00001 0.00000 0.00001 0.00001 3.13868 D50 2.02541 0.00002 0.00000 0.00002 0.00002 2.02543 D51 -1.06840 0.00001 0.00000 0.00001 0.00001 -1.06839 D52 -2.15340 0.00002 0.00000 0.00002 0.00002 -2.15338 D53 1.03597 0.00001 0.00000 0.00001 0.00001 1.03599 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99786 D55 3.09707 -0.00000 0.00000 -0.00000 -0.00000 3.09707 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08709 D57 -1.12094 0.00000 0.00000 0.00000 0.00000 -1.12094 D58 0.97826 0.00000 0.00000 0.00000 0.00000 0.97827 D59 3.07729 0.00000 0.00000 0.00000 0.00000 3.07729 D60 3.08365 0.00000 0.00000 0.00000 0.00000 3.08366 D61 -1.10033 0.00000 0.00000 0.00000 0.00000 -1.10032 D62 0.99870 0.00000 0.00000 0.00000 0.00000 0.99870 D63 2.33329 0.00002 0.00000 0.00002 0.00002 2.33330 D64 -0.80497 0.00002 0.00000 0.00002 0.00002 -0.80495 D65 -1.81827 0.00002 0.00000 0.00002 0.00002 -1.81825 D66 1.32666 0.00002 0.00000 0.00002 0.00002 1.32668 D67 0.27086 0.00001 0.00000 0.00001 0.00001 0.27088 D68 -2.86739 0.00001 0.00000 0.00001 0.00001 -2.86738 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 -3.14113 -0.00001 0.00000 -0.00001 -0.00001 -3.14114 D71 3.09539 0.00000 0.00000 0.00000 0.00000 3.09540 D72 -0.03142 -0.00001 0.00000 -0.00001 -0.00001 -0.03142 D73 2.84434 0.00000 0.00000 0.00000 0.00000 2.84434 D74 -0.29713 0.00001 0.00000 0.00001 0.00001 -0.29712 D75 -0.31275 0.00001 0.00000 0.00001 0.00001 -0.31273 D76 2.82897 0.00002 0.00000 0.00002 0.00002 2.82899 D77 3.12799 0.00001 0.00000 0.00001 0.00001 3.12800 D78 -0.03769 0.00001 0.00000 0.00001 0.00001 -0.03768 D79 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10377 D81 -3.13121 -0.00001 0.00000 -0.00001 -0.00001 -3.13122 D82 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D83 0.01051 -0.00000 0.00000 -0.00000 -0.00000 0.01051 D84 -3.13774 0.00000 0.00000 0.00000 0.00000 -3.13774 D85 0.00688 0.00001 0.00000 0.00001 0.00001 0.00689 D86 3.13718 0.00000 0.00000 0.00000 0.00000 3.13718 D87 -3.11081 0.00001 0.00000 0.00001 0.00001 -3.11081 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14150 -0.00001 0.00000 -0.00001 -0.00001 3.14150 D90 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D91 0.01109 -0.00000 0.00000 -0.00000 -0.00000 0.01109 D92 -3.12711 -0.00000 0.00000 -0.00000 -0.00000 -3.12711 D93 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D96 3.13732 -0.00000 0.00000 -0.00000 -0.00000 3.13732 D97 -0.00052 0.00001 0.00000 0.00001 0.00001 -0.00052 D98 -3.13538 -0.00000 0.00000 -0.00000 -0.00000 -3.13538 D99 3.13885 0.00001 0.00000 0.00001 0.00001 3.13886 D100 0.00400 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D101 -3.09701 -0.00001 0.00000 -0.00001 -0.00001 -3.09702 D102 0.02960 -0.00000 0.00000 -0.00000 -0.00000 0.02960 D103 -0.00080 -0.00000 0.00000 -0.00000 -0.00000 -0.00080 D104 3.12581 0.00000 0.00000 0.00000 0.00000 3.12582 D105 -0.03557 0.00001 0.00000 0.00001 0.00001 -0.03556 D106 3.09418 0.00001 0.00000 0.00001 0.00001 3.09419 D107 -3.13069 -0.00000 0.00000 -0.00000 -0.00000 -3.13069 D108 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14128 0.00001 0.00000 0.00001 0.00001 3.14129 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01484 -0.00000 0.00000 -0.00000 -0.00000 0.01484 D112 -3.12421 -0.00001 0.00000 -0.00001 -0.00001 -3.12421 D113 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D114 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D115 -0.00188 0.00000 0.00000 0.00000 0.00000 -0.00187 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D119 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D120 0.00193 0.00000 0.00000 0.00000 0.00000 0.00193 D121 3.13124 0.00000 0.00000 0.00000 0.00000 3.13124 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033064 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.142246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996337 7.966412 6.678558 2 9 0 -2.065605 10.760108 2.808919 3 9 0 2.432722 9.547238 0.022514 4 8 0 1.047366 8.401436 4.457547 5 7 0 1.086019 11.118904 5.116347 6 7 0 2.047655 10.820091 6.013517 7 7 0 2.792008 12.360237 4.528584 8 7 0 -0.522132 7.364636 6.469017 9 7 0 3.814613 4.322983 11.956591 10 6 0 3.044403 11.592431 5.619742 11 6 0 1.550991 12.027592 4.235735 12 6 0 -0.158450 10.398061 5.117608 13 6 0 -0.094193 9.162593 4.175709 14 6 0 -1.385826 8.298683 4.350323 15 6 0 -1.352516 7.072093 3.431709 16 6 0 -1.511070 7.858815 5.780417 17 6 0 -2.201179 7.300016 8.046136 18 6 0 -0.884117 7.049042 7.758087 19 6 0 3.017469 4.793166 11.242796 20 6 0 0.116815 6.480848 8.667519 21 6 0 -0.082408 6.469694 10.055198 22 6 0 0.863611 5.915518 10.902714 23 6 0 2.038795 5.365896 10.371055 24 6 0 2.253224 5.382912 8.986470 25 6 0 1.298770 5.936396 8.146599 26 6 0 0.035830 9.646934 2.740698 27 6 0 1.182224 9.354149 2.002789 28 6 0 1.320214 9.842931 0.711078 29 6 0 0.346328 10.629518 0.110646 30 6 0 -0.802509 10.929234 0.836821 31 6 0 -0.937227 10.437385 2.125814 32 1 0 3.988863 11.606673 6.145690 33 1 0 0.956076 12.408150 3.417362 34 1 0 0.910633 8.009907 5.339817 35 1 0 -2.250906 8.919649 4.100178 36 1 0 -2.738886 7.106101 8.963418 37 1 0 -0.975578 6.918459 10.479607 38 1 0 0.708467 5.912001 11.976871 39 1 0 3.166291 4.959822 8.579962 40 1 0 1.456651 5.947221 7.073412 41 1 0 1.965641 8.756047 2.451565 42 1 0 0.491498 10.996241 -0.899771 43 1 0 -1.596262 11.539365 0.418459 44 1 0 -0.968820 11.066112 4.820349 45 1 0 -0.327538 10.074190 6.146331 46 1 0 -0.458605 6.479701 3.637861 47 1 0 -2.235177 6.446073 3.588080 48 1 0 -1.327196 7.381347 2.383510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862623 0.000000 3 F 8.733648 5.428633 0.000000 4 O 4.633969 4.239327 4.785560 0.000000 5 N 5.389280 3.922460 5.498261 2.796452 0.000000 6 N 5.833320 5.214591 6.136819 3.044916 1.348684 7 N 7.578458 5.395746 5.324164 4.326769 2.190154 8 N 2.554943 5.225692 7.419725 2.753959 4.302371 9 N 9.355279 12.636987 13.100559 8.973689 10.020914 10 C 7.124581 5.891152 5.990486 3.939709 2.076753 11 C 6.568011 4.089265 4.967981 3.667676 1.348106 12 C 4.050072 3.016349 5.779105 2.424084 1.438166 13 C 4.014667 2.882124 4.876707 1.400696 2.470800 14 C 2.850409 2.982723 5.905093 2.437720 3.827591 15 C 3.747530 3.807600 5.663654 2.928981 5.016088 16 C 1.739039 4.189846 7.180369 2.930873 4.220668 17 C 1.716575 6.278460 9.534230 4.964287 5.828657 18 C 2.543310 6.297792 8.779606 4.056249 5.236793 19 C 8.189482 11.514005 12.199911 7.933506 9.015478 20 C 3.981781 7.576161 9.460564 4.720005 5.921296 21 C 4.704555 8.651547 10.791288 6.028409 6.882777 22 C 6.078557 9.877240 11.577143 6.910407 7.785033 23 C 6.763858 10.155271 11.168308 6.720642 7.849640 24 C 6.289581 9.258977 9.885663 5.574651 7.017253 25 C 4.972329 7.942169 8.962409 4.443955 6.007169 26 C 5.246422 2.379042 3.625404 2.349903 2.985515 27 C 6.422540 3.629733 2.350003 2.636605 3.580204 28 C 7.600314 4.087289 1.341353 4.023479 4.592314 29 C 7.836007 3.621485 2.352049 4.934708 5.083668 30 C 6.907756 2.348017 3.611057 4.787636 4.681543 31 C 5.574327 1.357947 4.070969 3.677047 3.674408 32 H 7.894838 6.964718 6.645008 4.666452 3.118328 33 H 6.781298 3.495254 4.678706 4.140540 2.136723 34 H 4.130198 4.777766 5.740544 0.974880 3.121949 35 H 2.848223 2.255876 6.241601 3.357805 4.123638 36 H 2.454995 7.189084 10.613408 6.026315 6.747773 37 H 4.430535 8.647883 11.308306 6.523552 7.117478 38 H 6.783678 10.735500 12.613272 7.927949 8.620973 39 H 7.115680 9.711899 9.737167 5.773115 7.366034 40 H 4.905318 7.331853 7.976716 3.610186 5.542002 41 H 6.565990 4.516073 2.597005 2.234489 3.668500 42 H 8.875581 4.510978 2.592020 5.978533 6.046666 43 H 7.342686 2.557699 4.511990 5.757568 5.426008 44 H 4.143900 2.311369 6.074264 3.361120 2.076720 45 H 3.442162 3.824876 6.737792 2.745989 2.037262 46 H 4.230395 4.646664 5.553403 2.575442 5.108228 47 H 3.527301 4.387111 6.642271 3.918482 5.933068 48 H 4.644973 3.484572 4.939875 3.313722 5.221239 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330296 6.301178 0.000000 9 N 8.980795 10.991745 7.627089 0.000000 10 C 1.321013 1.357886 5.596043 9.674386 0.000000 11 C 2.205730 1.317777 5.570328 11.139866 2.082095 12 C 2.418195 3.591976 3.340694 9.973139 3.454986 13 C 3.272973 4.321991 2.945343 9.962064 4.223757 14 C 4.573019 5.829434 2.471290 10.035241 5.664550 15 C 5.681055 6.807693 3.162334 10.340717 6.674866 16 C 4.635517 6.351879 1.302451 8.888764 5.892202 17 C 5.880056 7.931641 2.304491 7.768148 7.199191 18 C 5.085235 7.221660 1.375621 6.865632 6.375592 19 C 8.038017 10.118895 6.475353 1.168766 8.823234 20 C 5.440671 7.671679 2.454128 5.398897 6.632345 21 C 6.308590 8.573460 3.722226 4.838434 7.462751 22 C 7.025741 9.267289 4.865993 3.515003 8.055618 23 C 6.981151 9.144540 5.077324 2.599061 7.896580 24 C 6.200292 8.297355 4.238798 3.518949 7.107669 25 C 5.381574 7.522335 2.858292 4.842376 6.436068 26 C 4.016850 4.260877 4.406878 11.294085 4.596234 27 C 4.357052 4.243538 5.177856 11.459506 4.643271 28 C 5.440577 4.803787 6.533763 12.773152 5.488949 29 C 6.146114 5.338063 7.200177 13.861017 6.209424 30 C 5.910459 5.347658 6.671327 13.733523 6.173726 31 C 4.916322 4.835066 5.336431 12.514394 5.421720 32 H 2.098682 2.148337 6.200685 9.319285 1.081124 33 H 3.233187 2.146569 6.077395 12.102049 3.142767 34 H 3.105451 4.808643 1.935016 8.112226 4.179212 35 H 5.074464 6.119818 3.319356 10.938148 6.123165 36 H 6.738443 8.824086 3.347069 7.723547 8.046972 37 H 6.656473 8.900693 4.060729 5.644813 7.850131 38 H 7.838645 10.069651 5.827605 3.489059 8.839512 39 H 6.494670 8.445111 4.882999 3.496785 7.264245 40 H 5.021706 7.027525 2.507976 5.660704 6.041731 41 H 4.117585 4.241118 4.925948 10.649707 4.387043 42 H 7.088456 6.051436 8.277381 14.861410 7.026864 43 H 6.715666 6.068268 7.429089 14.645212 6.970792 44 H 3.253199 3.987947 4.076587 10.921400 4.125773 45 H 2.493101 4.192217 2.735631 9.164765 3.735283 46 H 5.546537 6.777949 2.966916 9.597557 6.506837 47 H 6.584636 7.818854 3.475353 10.542269 7.647654 48 H 6.032540 6.808711 4.164106 11.288741 6.878758 11 12 13 14 15 11 C 0.000000 12 C 2.520965 0.000000 13 C 3.304308 1.554890 0.000000 14 C 4.747925 2.550012 1.563697 0.000000 15 C 5.799464 3.915368 2.550903 1.532803 0.000000 16 C 5.398237 2.952400 2.506485 1.501445 2.482035 17 C 7.137781 4.727251 4.784223 3.914227 4.697352 18 C 6.566786 4.326043 4.233735 3.664173 4.351720 19 C 10.177740 8.889276 8.872319 8.898530 9.235981 20 C 7.243200 5.293599 5.235708 4.919414 5.470119 21 C 8.211234 6.310122 6.466856 6.131043 6.771016 22 C 9.070752 7.389536 7.530835 7.326204 7.878121 23 C 9.069637 7.599295 7.572771 7.521867 7.909907 24 C 8.198439 6.777609 6.552845 6.575581 6.834476 25 C 7.243007 5.586119 5.302515 5.215282 5.527143 26 C 3.193491 2.500328 1.520115 2.535701 3.005796 27 C 3.502761 3.548135 2.527354 3.635906 3.697905 28 C 4.153217 4.681039 3.803561 4.790769 4.714114 29 C 4.519091 5.037662 4.344037 5.138872 5.154687 30 C 4.277612 4.361432 3.843293 4.427726 4.681185 31 C 3.629291 3.091742 2.556926 3.118289 3.633595 32 H 3.125431 4.440485 5.150310 6.561510 7.513883 33 H 1.080964 2.858927 3.494537 4.821062 5.814061 34 H 4.215549 2.625947 1.921850 2.517184 3.105191 35 H 4.912445 2.756672 2.171668 1.093862 2.160421 36 H 8.060714 5.682069 5.843434 4.953147 5.702892 37 H 8.454155 6.444095 6.749231 6.296145 7.059642 38 H 9.901287 8.241709 8.489331 8.261146 8.866411 39 H 8.451916 7.253705 6.905902 7.054049 7.168389 40 H 6.710606 5.122861 4.597871 4.585222 4.734845 41 H 3.749427 3.783617 2.716775 3.879020 3.847928 42 H 5.344121 6.081867 5.428241 6.193921 6.128707 43 H 4.971435 5.044985 4.692780 5.099594 5.394034 44 H 2.759650 1.091492 2.191784 2.837866 4.245908 45 H 3.315875 1.091674 2.183760 2.738255 4.175205 46 H 5.930854 4.199201 2.760433 2.162415 1.092018 47 H 6.775536 4.719158 3.508362 2.175908 1.093363 48 H 5.770814 4.235779 2.811603 2.171013 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.227101 1.371354 0.000000 19 C 7.729388 6.613411 5.696889 0.000000 20 C 3.589451 2.535793 1.466893 4.230144 0.000000 21 C 4.716405 3.035614 2.501020 3.718921 1.401951 22 C 5.971049 4.412460 3.772016 2.452435 2.423509 23 C 6.315865 5.208017 4.266615 1.430298 2.799851 24 C 5.529808 4.939759 3.758700 2.454155 2.423105 25 C 4.146047 3.757551 2.480709 3.721201 1.401714 26 C 3.850995 6.217710 5.724469 10.234008 6.719961 27 C 4.874457 7.224191 6.535039 10.466538 7.335502 28 C 6.136048 8.524653 7.894633 11.802452 8.721051 29 C 6.578223 8.974819 8.533296 12.850009 9.512318 30 C 5.862480 8.191564 7.935141 12.669959 9.052796 31 C 4.509372 6.818422 6.573141 11.428743 7.717453 32 H 6.665518 7.776606 6.864237 8.564343 6.901192 33 H 5.689225 7.582008 7.137803 11.111918 7.962500 34 H 2.466091 4.184672 3.161079 7.044951 3.747235 35 H 2.120361 4.265709 4.329848 9.787780 5.693370 36 H 3.493653 1.080804 2.212747 6.609149 2.938286 37 H 4.822179 2.751266 2.726186 4.587347 2.160669 38 H 6.863852 5.083630 4.650519 2.668735 3.409611 39 H 6.174084 5.879728 4.630995 2.672191 3.408884 40 H 3.759441 4.019448 2.676188 4.599104 2.149673 41 H 4.896304 7.126124 6.260523 9.700335 6.872610 42 H 7.647132 10.046982 9.614115 13.867249 10.585943 43 H 6.504175 8.747540 8.633671 13.563332 9.827014 44 H 3.391537 5.109589 4.977382 9.822840 6.083089 45 H 2.538214 3.849134 3.472615 8.065497 4.412023 46 H 2.756843 4.810652 4.181085 8.530095 5.062467 47 H 2.706752 4.539233 4.424691 9.429584 5.597658 48 H 3.435224 5.730253 5.403038 10.201066 6.510364 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788987 2.426249 1.401194 0.000000 25 C 2.415534 2.790334 2.412740 1.386619 0.000000 26 C 7.975635 9.012613 8.975607 7.880888 6.677341 27 C 8.646425 9.546432 9.309553 8.104911 7.031431 28 C 10.032879 10.931720 10.671241 9.446926 8.399313 29 C 10.788051 11.788048 11.655306 10.485389 9.354628 30 C 10.265696 11.368179 11.398481 10.320658 9.098168 31 C 8.907772 10.036147 10.127226 9.099191 7.842731 32 H 7.632041 8.048957 7.784843 7.058164 6.587281 33 H 8.966859 9.909253 9.955876 9.058230 8.022887 34 H 5.058972 5.944282 5.794558 4.690600 3.511143 35 H 6.794625 8.062227 8.387765 7.528051 6.154147 36 H 2.941746 4.261025 5.275982 5.281199 4.282296 37 H 1.085940 2.137177 3.392445 3.874600 3.402945 38 H 2.151588 1.085309 2.155608 3.407155 3.875569 39 H 3.874284 3.407472 2.155031 1.085332 2.151542 40 H 3.395987 3.875081 3.398718 2.147735 1.084792 41 H 8.199825 8.983595 8.614917 7.359737 6.389723 42 H 11.867196 12.854993 12.693559 11.504387 10.396660 43 H 10.993636 12.149001 12.262933 11.230818 9.974899 44 H 7.022566 8.178116 8.505796 7.748349 6.520728 45 H 5.322755 6.429352 6.753952 6.060925 4.875171 46 H 6.428362 7.405717 7.267289 6.096277 4.869525 47 H 6.816053 7.961648 8.089646 7.100610 5.790392 48 H 7.825305 8.917686 8.899035 7.772531 6.495905 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409858 1.387972 0.000000 29 C 2.824721 2.430121 1.388413 0.000000 30 C 2.443737 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383403 2.729633 2.396942 1.386206 32 H 5.573241 5.487687 6.306146 7.116505 7.183332 33 H 2.988150 3.373290 3.746588 3.803905 3.455286 34 H 3.193832 3.607840 4.995294 5.875800 5.633321 35 H 2.757951 4.046507 5.009127 5.058225 4.097046 36 H 7.271667 8.299349 9.595189 10.015218 9.187355 37 H 8.267905 9.079931 10.452147 11.092103 10.445075 38 H 9.985443 10.561967 11.947575 12.774717 12.310824 39 H 8.115776 8.155111 9.443097 10.574826 10.551847 40 H 5.871885 6.115038 7.461533 8.463854 8.295742 41 H 2.145099 1.082991 2.151091 3.407634 3.872054 42 H 3.909127 3.405646 2.147493 1.084668 2.166725 43 H 3.411423 3.873662 3.386643 2.167079 1.085048 44 H 2.710782 3.936554 4.860243 4.909331 3.989347 45 H 3.451510 4.468421 5.684236 6.098522 5.398851 46 H 3.328774 3.691644 4.800164 5.505465 5.269008 47 H 4.015102 4.759064 5.697069 6.021456 5.451670 48 H 2.668016 3.214668 3.983115 4.303162 3.905771 31 32 33 34 35 31 C 0.000000 32 H 6.464750 0.000000 33 H 3.022682 4.157395 0.000000 34 H 4.431371 4.802255 4.800254 0.000000 35 H 2.815562 7.094994 4.787548 3.515632 0.000000 36 H 7.816409 8.570726 8.516056 5.221718 5.213270 37 H 9.064776 8.087513 9.151136 5.582696 6.806493 38 H 10.964977 8.785952 10.748323 6.963660 8.935666 39 H 9.407368 7.126214 9.328187 4.988942 8.068130 40 H 7.097249 6.269144 7.440489 2.749211 5.605482 41 H 3.370409 5.085868 3.910223 3.164137 4.530338 42 H 3.392306 7.889405 4.565847 6.930103 6.068979 43 H 2.136293 7.999958 4.032696 6.554492 4.565799 44 H 2.767095 5.160170 2.733983 3.625270 2.601864 45 H 4.082669 4.580373 3.813437 2.538661 3.036289 46 H 4.263640 7.235677 6.098890 2.667021 3.062585 47 H 4.444487 8.480084 6.764584 3.925593 2.526078 48 H 3.091577 7.763238 5.617021 3.760681 2.483256 36 37 38 39 40 36 H 0.000000 37 H 2.333086 0.000000 38 H 4.731914 2.467947 0.000000 39 H 6.294812 4.959838 4.299597 0.000000 40 H 4.745277 4.296651 4.960335 2.483449 0.000000 41 H 8.201166 8.745110 10.020006 7.308223 5.432315 42 H 11.083820 12.176653 13.845739 11.552411 9.486610 43 H 9.694109 11.088946 13.060470 11.514444 9.213075 44 H 5.998320 7.016429 8.977414 8.277718 6.096085 45 H 4.749751 5.399619 7.238254 6.654785 4.590718 46 H 5.826973 6.875265 8.439398 6.314607 3.969226 47 H 5.439082 7.021601 8.906294 7.503578 5.101567 48 H 6.735267 8.116939 9.916425 8.028152 5.639300 41 42 43 44 45 41 H 0.000000 42 H 4.292205 0.000000 43 H 4.956565 2.528133 0.000000 44 H 4.422511 5.903997 4.471497 0.000000 45 H 4.543948 7.153220 6.046893 1.775776 0.000000 46 H 3.530725 6.472398 6.104016 4.763798 4.385197 47 H 4.926918 6.948352 6.032937 4.946403 4.831870 48 H 3.568923 5.211050 4.606835 4.432168 4.733872 46 47 48 46 H 0.000000 47 H 1.777587 0.000000 48 H 1.772234 1.774868 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343208 0.0739826 0.0660861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9756356793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9212685448 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000253 0.000374 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245545 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003628 -0.000018881 0.000001742 2 9 -0.000000891 -0.000001281 0.000000550 3 9 -0.000002236 -0.000001685 0.000000441 4 8 0.000005526 0.000002237 -0.000001552 5 7 -0.000012662 0.000016274 0.000013883 6 7 0.000001011 -0.000001325 -0.000000267 7 7 -0.000000875 -0.000004341 -0.000002835 8 7 0.000002033 -0.000002150 -0.000001476 9 7 -0.009849616 0.005808999 -0.008817029 10 6 -0.000000046 -0.000000582 0.000000483 11 6 0.000003068 -0.000004595 -0.000005100 12 6 0.000000708 -0.000013341 -0.000004404 13 6 0.000002314 -0.000023681 -0.000003036 14 6 0.000011041 0.000002906 -0.000003653 15 6 -0.000003846 -0.000011370 0.000011308 16 6 0.000001783 0.000014926 0.000005082 17 6 -0.000003383 0.000015632 0.000005439 18 6 0.000011150 -0.000017946 -0.000006711 19 6 0.009585556 -0.005648012 0.008581370 20 6 -0.000032619 0.000008421 -0.000019968 21 6 0.000021413 -0.000015521 0.000041617 22 6 -0.000128897 0.000059503 0.000057450 23 6 0.000313470 -0.000186484 0.000282738 24 6 0.000026685 0.000007329 -0.000151104 25 6 0.000040502 -0.000019635 0.000014931 26 6 0.000007784 0.000032559 0.000010777 27 6 -0.000003166 -0.000009031 -0.000002285 28 6 0.000002882 0.000000835 -0.000000412 29 6 -0.000003998 -0.000007387 -0.000003043 30 6 0.000001845 0.000001955 0.000000741 31 6 0.000005791 0.000008758 0.000003051 32 1 -0.000000945 0.000000462 0.000000683 33 1 -0.000004357 0.000008538 0.000006812 34 1 0.000000152 0.000002056 -0.000003902 35 1 0.000003529 0.000000263 -0.000011905 36 1 -0.000001875 0.000000050 -0.000000149 37 1 0.000002302 -0.000004412 0.000003753 38 1 -0.000000278 -0.000005530 -0.000005543 39 1 -0.000002071 0.000005272 0.000004561 40 1 0.000006357 0.000000613 0.000002386 41 1 -0.000000664 -0.000002126 -0.000001029 42 1 0.000001160 0.000001051 0.000000530 43 1 0.000000317 -0.000000407 -0.000000338 44 1 -0.000002711 -0.000003722 -0.000001121 45 1 0.000001631 0.000003513 0.000001586 46 1 0.000000940 -0.000000245 -0.000000799 47 1 -0.000001320 0.000001656 -0.000004351 48 1 -0.000000867 -0.000000116 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849616 RMS 0.001679521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439382 RMS 0.000895905 Search for a local minimum. Step number 61 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314563 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64693 0.00000 0.00000 0.00000 0.00000 2.64693 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95496 0.00000 0.00000 0.00000 0.00000 2.95496 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89658 0.00000 0.00000 0.00000 0.00000 2.89658 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06362 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04996 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86088 -0.00000 0.00000 -0.00000 -0.00000 1.86088 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78329 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92815 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21140 A15 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85829 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93053 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92151 -0.00000 0.00000 -0.00001 -0.00001 1.92151 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A24 1.91474 0.00000 0.00000 0.00001 0.00001 1.91475 A25 1.89887 0.00000 0.00000 0.00001 0.00001 1.89888 A26 1.93061 -0.00001 0.00000 -0.00002 -0.00002 1.93059 A27 1.93610 0.00000 0.00000 0.00000 0.00000 1.93611 A28 1.91465 0.00000 0.00000 0.00002 0.00002 1.91467 A29 1.89029 0.00000 0.00000 0.00001 0.00001 1.89029 A30 1.91580 -0.00000 0.00000 -0.00002 -0.00002 1.91578 A31 1.91178 -0.00000 0.00000 -0.00001 -0.00001 1.91177 A32 1.89458 -0.00000 0.00000 -0.00000 -0.00000 1.89458 A33 1.91639 0.00000 0.00000 0.00001 0.00001 1.91640 A34 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A35 1.92706 -0.00000 0.00000 -0.00001 -0.00001 1.92705 A36 1.89994 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89180 0.00000 0.00000 0.00000 0.00000 1.89180 A38 1.89422 -0.00000 0.00000 -0.00001 -0.00001 1.89421 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A42 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A44 2.24368 0.00000 0.00000 0.00001 0.00001 2.24369 A45 1.99059 0.00001 0.00000 0.00002 0.00002 1.99061 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20931 -0.00000 0.00000 -0.00001 -0.00001 2.20930 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08912 -0.00001 0.00000 -0.00004 -0.00004 2.08907 A50 2.07668 0.00002 0.00000 0.00008 0.00008 2.07677 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09490 0.00000 0.00000 0.00001 0.00001 2.09490 A53 2.08028 -0.00001 0.00000 -0.00003 -0.00003 2.08024 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10640 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07888 0.00000 0.00000 0.00001 0.00001 2.07888 A65 2.09789 -0.00001 0.00000 -0.00003 -0.00003 2.09785 A66 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04737 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13977 -0.00000 0.00000 -0.00001 -0.00001 3.13976 A85 3.14477 0.00000 0.00000 0.00001 0.00001 3.14477 D1 -0.00094 0.00000 0.00000 0.00000 0.00000 -0.00094 D2 -3.13950 -0.00000 0.00000 -0.00001 -0.00001 -3.13950 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10401 -0.00000 0.00000 -0.00002 -0.00002 -3.10402 D5 1.19153 -0.00000 0.00000 -0.00000 -0.00000 1.19152 D6 -0.92647 -0.00000 0.00000 -0.00001 -0.00001 -0.92647 D7 -3.03024 0.00000 0.00000 0.00001 0.00001 -3.03023 D8 0.01227 -0.00000 0.00000 -0.00001 -0.00001 0.01226 D9 3.04876 -0.00001 0.00000 -0.00003 -0.00003 3.04874 D10 -0.01509 0.00000 0.00000 0.00001 0.00001 -0.01508 D11 3.12915 0.00000 0.00000 0.00002 0.00002 3.12917 D12 -3.03899 0.00001 0.00000 0.00003 0.00003 -3.03896 D13 0.10524 0.00001 0.00000 0.00004 0.00004 0.10528 D14 -1.58887 0.00001 0.00000 0.00003 0.00003 -1.58884 D15 2.55414 0.00001 0.00000 0.00003 0.00003 2.55416 D16 0.50189 0.00001 0.00000 0.00003 0.00003 0.50191 D17 1.42431 0.00000 0.00000 0.00001 0.00001 1.42432 D18 -0.71587 0.00000 0.00000 0.00000 0.00000 -0.71587 D19 -2.76812 0.00000 0.00000 0.00001 0.00001 -2.76812 D20 -0.00602 0.00000 0.00000 0.00001 0.00001 -0.00602 D21 3.12783 0.00000 0.00000 0.00001 0.00001 3.12784 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 -0.00000 0.00000 -0.00001 -0.00001 0.01042 D25 -3.13394 -0.00000 0.00000 -0.00001 -0.00001 -3.13395 D26 -0.00698 -0.00000 0.00000 -0.00001 -0.00001 -0.00699 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D28 0.01392 0.00000 0.00000 0.00001 0.00001 0.01393 D29 -3.14128 0.00001 0.00000 0.00004 0.00004 -3.14124 D30 0.88111 0.00000 0.00000 0.00000 0.00000 0.88112 D31 3.00754 0.00000 0.00000 0.00001 0.00001 3.00754 D32 -1.16152 -0.00000 0.00000 -0.00000 -0.00000 -1.16152 D33 3.01107 0.00000 0.00000 0.00001 0.00001 3.01108 D34 -1.14569 0.00000 0.00000 0.00001 0.00001 -1.14567 D35 0.96844 0.00000 0.00000 0.00000 0.00000 0.96844 D36 -1.17301 0.00000 0.00000 0.00001 0.00001 -1.17300 D37 0.95342 0.00000 0.00000 0.00002 0.00002 0.95343 D38 3.06754 0.00000 0.00000 0.00000 0.00000 3.06755 D39 -1.02085 0.00001 0.00000 0.00004 0.00004 -1.02081 D40 1.09863 0.00001 0.00000 0.00003 0.00003 1.09866 D41 -3.11946 0.00001 0.00000 0.00004 0.00004 -3.11942 D42 3.14034 0.00001 0.00000 0.00004 0.00004 3.14038 D43 -1.02337 0.00001 0.00000 0.00003 0.00003 -1.02334 D44 1.04172 0.00001 0.00000 0.00004 0.00004 1.04176 D45 1.04545 0.00001 0.00000 0.00003 0.00003 1.04548 D46 -3.11826 0.00001 0.00000 0.00002 0.00002 -3.11824 D47 -1.05317 0.00001 0.00000 0.00004 0.00004 -1.05313 D48 -0.05069 0.00002 0.00000 0.00006 0.00006 -0.05063 D49 3.13868 0.00001 0.00000 0.00003 0.00003 3.13871 D50 2.02543 0.00002 0.00000 0.00006 0.00006 2.02549 D51 -1.06839 0.00001 0.00000 0.00003 0.00003 -1.06836 D52 -2.15338 0.00002 0.00000 0.00007 0.00007 -2.15332 D53 1.03599 0.00001 0.00000 0.00003 0.00003 1.03602 D54 0.99786 0.00000 0.00000 0.00000 0.00000 0.99787 D55 3.09707 0.00000 0.00000 0.00001 0.00001 3.09708 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08709 D57 -1.12094 -0.00000 0.00000 -0.00001 -0.00001 -1.12095 D58 0.97827 -0.00000 0.00000 -0.00000 -0.00000 0.97826 D59 3.07729 -0.00000 0.00000 -0.00001 -0.00001 3.07728 D60 3.08366 0.00000 0.00000 0.00001 0.00001 3.08366 D61 -1.10032 0.00000 0.00000 0.00002 0.00002 -1.10031 D62 0.99870 0.00000 0.00000 0.00000 0.00000 0.99870 D63 2.33330 0.00002 0.00000 0.00006 0.00006 2.33337 D64 -0.80495 0.00001 0.00000 0.00005 0.00005 -0.80490 D65 -1.81825 0.00002 0.00000 0.00007 0.00007 -1.81818 D66 1.32668 0.00002 0.00000 0.00006 0.00006 1.32674 D67 0.27088 0.00001 0.00000 0.00005 0.00005 0.27092 D68 -2.86738 0.00001 0.00000 0.00003 0.00003 -2.86735 D69 -0.01432 -0.00000 0.00000 -0.00001 -0.00001 -0.01433 D70 -3.14114 -0.00001 0.00000 -0.00004 -0.00004 -3.14118 D71 3.09540 0.00000 0.00000 0.00001 0.00001 3.09541 D72 -0.03142 -0.00001 0.00000 -0.00002 -0.00002 -0.03144 D73 2.84434 0.00001 0.00000 0.00003 0.00003 2.84437 D74 -0.29712 0.00002 0.00000 0.00006 0.00006 -0.29706 D75 -0.31273 0.00002 0.00000 0.00006 0.00006 -0.31267 D76 2.82899 0.00003 0.00000 0.00009 0.00009 2.82909 D77 3.12800 0.00001 0.00000 0.00002 0.00002 3.12803 D78 -0.03768 0.00001 0.00000 0.00003 0.00003 -0.03766 D79 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D80 3.10377 -0.00000 0.00000 -0.00000 -0.00000 3.10377 D81 -3.13122 -0.00001 0.00000 -0.00004 -0.00004 -3.13126 D82 0.00372 -0.00000 0.00000 -0.00001 -0.00001 0.00371 D83 0.01051 -0.00000 0.00000 -0.00001 -0.00001 0.01050 D84 -3.13774 0.00000 0.00000 0.00001 0.00001 -3.13773 D85 0.00689 0.00000 0.00000 0.00002 0.00002 0.00691 D86 3.13718 0.00000 0.00000 0.00001 0.00001 3.13719 D87 -3.11081 0.00000 0.00000 0.00001 0.00001 -3.11080 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14150 -0.00001 0.00000 -0.00002 -0.00002 3.14148 D90 0.00330 -0.00000 0.00000 -0.00001 -0.00001 0.00329 D91 0.01109 -0.00000 0.00000 -0.00001 -0.00001 0.01107 D92 -3.12711 -0.00000 0.00000 -0.00000 -0.00000 -3.12711 D93 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00647 D96 3.13732 -0.00000 0.00000 -0.00001 -0.00001 3.13731 D97 -0.00052 0.00000 0.00000 0.00002 0.00002 -0.00050 D98 -3.13538 -0.00000 0.00000 -0.00001 -0.00001 -3.13539 D99 3.13886 0.00001 0.00000 0.00002 0.00002 3.13888 D100 0.00399 -0.00000 0.00000 -0.00001 -0.00001 0.00399 D101 -3.09702 -0.00001 0.00000 -0.00004 -0.00004 -3.09707 D102 0.02960 -0.00000 0.00000 -0.00002 -0.00002 0.02958 D103 -0.00080 -0.00000 0.00000 -0.00001 -0.00001 -0.00082 D104 3.12582 0.00000 0.00000 0.00001 0.00001 3.12583 D105 -0.03556 0.00001 0.00000 0.00003 0.00003 -0.03554 D106 3.09419 0.00001 0.00000 0.00003 0.00003 3.09422 D107 -3.13069 -0.00000 0.00000 -0.00001 -0.00001 -3.13069 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14129 0.00001 0.00000 0.00002 0.00002 3.14131 D110 0.00224 0.00000 0.00000 0.00001 0.00001 0.00225 D111 0.01484 -0.00000 0.00000 -0.00001 -0.00001 0.01483 D112 -3.12421 -0.00001 0.00000 -0.00002 -0.00002 -3.12423 D113 -3.14092 -0.00000 0.00000 -0.00001 -0.00001 -3.14093 D114 -0.00134 -0.00000 0.00000 -0.00001 -0.00001 -0.00135 D115 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13942 -0.00000 0.00000 -0.00001 -0.00001 -3.13943 D120 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D121 3.13124 0.00001 0.00000 0.00002 0.00002 3.13126 D122 0.00128 0.00000 0.00000 0.00001 0.00001 0.00129 D123 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01011 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032867 0.000006 NO RMS Displacement 0.003146 0.000004 NO Predicted change in Energy=-9.243884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995842 7.965833 6.679090 2 9 0 -2.065462 10.759875 2.809644 3 9 0 2.432469 9.547071 0.022575 4 8 0 1.047745 8.401201 4.457797 5 7 0 1.086345 11.118631 5.116717 6 7 0 2.048101 10.819783 6.013751 7 7 0 2.792229 12.360040 4.528820 8 7 0 -0.521582 7.364305 6.469415 9 7 0 3.797221 4.334184 11.940175 10 6 0 3.044782 11.592169 5.619897 11 6 0 1.551183 12.027391 4.236107 12 6 0 -0.158091 10.397738 5.118074 13 6 0 -0.093877 9.162320 4.176105 14 6 0 -1.385458 8.298344 4.350794 15 6 0 -1.352163 7.071773 3.432149 16 6 0 -1.510591 7.858416 5.780880 17 6 0 -2.200579 7.299468 8.046605 18 6 0 -0.883496 7.048640 7.758484 19 6 0 3.018031 4.793603 11.242562 20 6 0 0.117516 6.480565 8.667851 21 6 0 -0.081738 6.469345 10.055599 22 6 0 0.864286 5.915347 10.903101 23 6 0 2.039720 5.365894 10.371295 24 6 0 2.254176 5.382998 8.986511 25 6 0 1.299596 5.936327 8.146802 26 6 0 0.035971 9.646723 2.741100 27 6 0 1.182266 9.353959 2.003028 28 6 0 1.320068 9.842760 0.711305 29 6 0 0.346093 10.629353 0.111025 30 6 0 -0.802640 10.929059 0.837371 31 6 0 -0.937174 10.437182 2.126372 32 1 0 3.989309 11.606397 6.145724 33 1 0 0.956152 12.407997 3.417841 34 1 0 0.911114 8.009629 5.340055 35 1 0 -2.250591 8.919268 4.100722 36 1 0 -2.738232 7.105480 8.963906 37 1 0 -0.974985 6.917944 10.480010 38 1 0 0.709148 5.911760 11.977248 39 1 0 3.167302 4.960109 8.579954 40 1 0 1.457423 5.947253 7.073611 41 1 0 1.965742 8.755839 2.451678 42 1 0 0.491115 10.996091 -0.899408 43 1 0 -1.596455 11.539193 0.419132 44 1 0 -0.968523 11.065769 4.820941 45 1 0 -0.327050 10.073806 6.146799 46 1 0 -0.458214 6.479410 3.638218 47 1 0 -2.234791 6.445717 3.588567 48 1 0 -1.326937 7.381056 2.383957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862601 0.000000 3 F 8.733617 5.428631 0.000000 4 O 4.634035 4.239317 4.785569 0.000000 5 N 5.389378 3.922394 5.498376 2.796442 0.000000 6 N 5.833444 5.214527 6.136916 3.044872 1.348686 7 N 7.578554 5.395670 5.324328 4.326739 2.190150 8 N 2.554948 5.225646 7.419746 2.754005 4.302346 9 N 9.328107 12.610596 13.079217 8.949090 9.996856 10 C 7.124699 5.891080 5.990607 3.939658 2.076753 11 C 6.568093 4.089195 4.968149 3.667676 1.348107 12 C 4.050155 3.016299 5.779165 2.424080 1.438162 13 C 4.014712 2.882108 4.876707 1.400697 2.470795 14 C 2.850414 2.982730 5.905029 2.437726 3.827592 15 C 3.747485 3.807677 5.663545 2.928974 5.016089 16 C 1.739048 4.189819 7.180345 2.930912 4.220686 17 C 1.716562 6.278410 9.534250 4.964370 5.828732 18 C 2.543293 6.297724 8.779640 4.056310 5.236796 19 C 8.188711 11.513140 12.199445 7.932832 9.014619 20 C 3.981731 7.576046 9.460616 4.720034 5.921219 21 C 4.704497 8.651455 10.791441 6.028531 6.882793 22 C 6.078433 9.877090 11.577325 6.910504 7.784966 23 C 6.763796 10.155102 11.168370 6.720607 7.849426 24 C 6.289508 9.258713 9.885517 5.574431 7.016881 25 C 4.972309 7.942008 8.962363 4.443849 6.006926 26 C 5.246431 2.379039 3.625398 2.349906 2.985524 27 C 6.422541 3.629734 2.349999 2.636614 3.580269 28 C 7.600289 4.087291 1.341349 4.023488 4.592399 29 C 7.835964 3.621488 2.352047 4.934714 5.083731 30 C 6.907715 2.348022 3.611054 4.787638 4.681560 31 C 5.574309 1.357949 4.070965 3.677046 3.674393 32 H 7.894968 6.964645 6.645113 4.666388 3.118328 33 H 6.781358 3.495191 4.678915 4.140569 2.136725 34 H 4.130282 4.777744 5.740544 0.974872 3.121934 35 H 2.848230 2.255879 6.241512 3.357814 4.123662 36 H 2.454986 7.189031 10.613431 6.026403 6.747861 37 H 4.430455 8.647779 11.308448 6.523691 7.117567 38 H 6.783557 10.735345 12.613466 7.928058 8.620943 39 H 7.115617 9.711621 9.736988 5.772852 7.365581 40 H 4.905291 7.331675 7.976623 3.610011 5.541685 41 H 6.566006 4.516073 2.597003 2.234502 3.668591 42 H 8.875526 4.510981 2.592019 5.978539 6.046741 43 H 7.342633 2.557705 4.511988 5.757569 5.426011 44 H 4.143952 2.311311 6.074332 3.361120 2.076719 45 H 3.442285 3.824835 6.737842 2.745978 2.037257 46 H 4.230356 4.646737 5.553329 2.575442 5.108228 47 H 3.527220 4.387181 6.642139 3.918484 5.933069 48 H 4.644930 3.484688 4.939725 3.313702 5.221242 6 7 8 9 10 6 N 0.000000 7 N 2.265201 0.000000 8 N 4.330269 6.301159 0.000000 9 N 8.957952 10.970530 7.600191 0.000000 10 C 1.321012 1.357887 5.596022 9.653518 0.000000 11 C 2.205734 1.317775 5.570312 11.116778 2.082097 12 C 2.418190 3.591968 3.340652 9.947473 3.454980 13 C 3.272949 4.321970 2.945345 9.936413 4.223728 14 C 4.573009 5.829419 2.471288 10.008668 5.664532 15 C 5.681025 6.807675 3.162344 10.314894 6.674829 16 C 4.635538 6.351892 1.302445 8.861715 5.892219 17 C 5.880170 7.931729 2.304510 7.741214 7.199306 18 C 5.085261 7.221679 1.375619 6.838415 6.375624 19 C 8.037168 10.118116 6.474589 1.142307 8.822447 20 C 5.440608 7.671629 2.454091 5.371711 6.632300 21 C 6.308650 8.573521 3.722249 4.812157 7.462835 22 C 7.025713 9.267280 4.865972 3.489656 8.055625 23 C 6.980914 9.144334 5.077261 2.571890 7.896355 24 C 6.199871 8.296965 4.238654 3.493584 7.107246 25 C 5.381293 7.522090 2.858224 4.816084 6.435796 26 C 4.016837 4.260867 4.406884 11.269118 4.596213 27 C 4.357088 4.243598 5.177879 11.436040 4.643306 28 C 5.440638 4.803892 6.533777 12.750224 5.489020 29 C 6.146159 5.338143 7.200174 13.837204 6.209477 30 C 5.910464 5.347671 6.671310 13.708513 6.173729 31 C 4.916296 4.835037 5.336413 12.488867 5.421686 32 H 2.098682 2.148338 6.200666 9.300410 1.081123 33 H 3.233191 2.146567 6.077387 12.078423 3.142769 34 H 3.105410 4.808614 1.935075 8.087032 4.179167 35 H 5.074484 6.119821 3.319350 10.911280 6.123174 36 H 6.738579 8.824193 3.347090 7.697428 8.047113 37 H 6.656641 8.900841 4.060750 5.619772 7.850325 38 H 7.838672 10.069688 5.827591 3.467897 8.839578 39 H 6.494135 8.444604 4.882869 3.475581 7.263688 40 H 5.021330 7.027197 2.507898 5.635609 6.041363 41 H 4.117647 4.241210 4.925988 10.627178 4.387107 42 H 7.088516 6.051540 8.277377 14.837999 7.026938 43 H 6.715661 6.068268 7.429062 14.619792 6.970785 44 H 3.253202 3.987948 4.076524 10.895413 4.125778 45 H 2.493096 4.192210 2.735565 9.138713 3.735279 46 H 5.546496 6.777931 2.966940 9.572524 6.506791 47 H 6.584614 7.818837 3.475367 10.516325 7.647624 48 H 6.032506 6.808689 4.164113 11.263290 6.878714 11 12 13 14 15 11 C 0.000000 12 C 2.520963 0.000000 13 C 3.304308 1.554891 0.000000 14 C 4.747926 2.550020 1.563698 0.000000 15 C 5.799475 3.915379 2.550910 1.532805 0.000000 16 C 5.398253 2.952410 2.506501 1.501446 2.482023 17 C 7.137848 4.727296 4.784264 3.914230 4.697325 18 C 6.566792 4.326018 4.233743 3.664161 4.351707 19 C 10.176921 8.888387 8.871554 8.897775 9.235323 20 C 7.243137 5.293497 5.235673 4.919373 5.470105 21 C 8.211260 6.310091 6.466894 6.131046 6.771040 22 C 9.070706 7.389425 7.530828 7.326169 7.878139 23 C 9.069439 7.599088 7.572678 7.521804 7.909907 24 C 8.198079 6.777274 6.552605 6.575413 6.834367 25 C 7.242782 5.585895 5.302380 5.215201 5.527117 26 C 3.193507 2.500338 1.520114 2.535685 3.005800 27 C 3.502853 3.548175 2.527356 3.635867 3.697849 28 C 4.153343 4.681087 3.803562 4.790717 4.714041 29 C 4.519187 5.037697 4.344034 5.138823 5.154639 30 C 4.277642 4.361441 3.843287 4.427694 4.681186 31 C 3.629279 3.091732 2.556918 3.118275 3.633627 32 H 3.125433 4.440478 5.150274 6.561486 7.513829 33 H 1.080964 2.858929 3.494560 4.821077 5.814105 34 H 4.215542 2.625935 1.921843 2.517188 3.105173 35 H 4.912458 2.756707 2.171675 1.093863 2.160417 36 H 8.060792 5.682122 5.843479 4.953153 5.702864 37 H 8.454247 6.444116 6.749281 6.296133 7.059622 38 H 9.901274 8.241624 8.489336 8.261112 8.866417 39 H 8.451468 7.253320 6.905632 7.053881 7.168304 40 H 6.710312 5.122579 4.597687 4.585121 4.734824 41 H 3.749547 3.783672 2.716783 3.878980 3.847843 42 H 5.344234 6.081907 5.428237 6.193866 6.128648 43 H 4.971445 5.044985 4.692772 5.099567 5.394051 44 H 2.759650 1.091492 2.191788 2.837871 4.245930 45 H 3.315871 1.091675 2.183761 2.738270 4.175210 46 H 5.930871 4.199207 2.760447 2.162422 1.092018 47 H 6.775543 4.719168 3.508368 2.175910 1.093364 48 H 5.770828 4.235796 2.811607 2.171011 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.433520 0.000000 18 C 2.227084 1.371363 0.000000 19 C 7.728613 6.612669 5.696131 0.000000 20 C 3.589402 2.535766 1.466861 4.229417 0.000000 21 C 4.716393 3.035564 2.501027 3.718273 1.402025 22 C 5.970989 4.412341 3.771964 2.451970 2.423526 23 C 6.315796 5.207977 4.266568 1.429586 2.799836 24 C 5.529669 4.939749 3.758644 2.453697 2.423121 25 C 4.145982 3.757582 2.480710 3.720560 1.401785 26 C 3.850994 6.217728 5.724473 10.233294 6.719939 27 C 4.874453 7.224223 6.535070 10.465938 7.335526 28 C 6.136028 8.524666 7.894653 11.801883 8.721073 29 C 6.578192 8.974803 8.533289 12.849371 9.512305 30 C 5.862450 8.191534 7.935111 12.669228 9.052745 31 C 4.509353 6.818402 6.573111 11.427972 7.717392 32 H 6.665536 7.776741 6.864283 8.563603 6.901164 33 H 5.689241 7.582050 7.137801 11.111102 7.962435 34 H 2.466140 4.184779 3.161159 7.044254 3.747274 35 H 2.120362 4.265706 4.329829 9.787000 5.693318 36 H 3.493662 1.080806 2.212762 6.608449 2.938275 37 H 4.822156 2.751200 2.726198 4.586773 2.160736 38 H 6.863796 5.083522 4.650482 2.668516 3.409645 39 H 6.173952 5.879729 4.630955 2.671982 3.408917 40 H 3.759362 4.019476 2.676193 4.598539 2.149738 41 H 4.896309 7.126182 6.260581 9.699808 6.872672 42 H 7.647096 10.046959 9.614105 13.866636 10.585933 43 H 6.504139 8.747490 8.633624 13.562562 9.826941 44 H 3.391524 5.109588 4.977320 9.821908 6.082951 45 H 2.538231 3.849198 3.472577 8.064546 4.411884 46 H 2.756838 4.810635 4.181086 8.529494 5.062477 47 H 2.706736 4.539182 4.424672 9.428958 5.597650 48 H 3.435212 5.730226 5.403025 10.200418 6.510349 21 22 23 24 25 21 C 0.000000 22 C 1.385689 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789192 2.426624 1.401396 0.000000 25 C 2.415719 2.790540 2.412787 1.386545 0.000000 26 C 7.975681 9.012631 8.975543 7.880669 6.677230 27 C 8.646537 9.546541 9.309552 8.104724 7.031354 28 C 10.032987 10.931835 10.671252 9.446749 8.399242 29 C 10.788107 11.788098 11.655277 10.485193 9.354537 30 C 10.265694 11.368151 11.398399 10.320436 9.098052 31 C 8.907758 10.036095 10.127122 9.098956 7.842603 32 H 7.632159 8.049003 7.784614 7.057723 6.586999 33 H 8.966864 9.909190 9.955694 9.057901 8.022689 34 H 5.059109 5.944383 5.794519 4.690378 3.511030 35 H 6.794601 8.062156 8.387688 7.527886 6.154066 36 H 2.941670 4.260872 5.275957 5.281249 4.282363 37 H 1.085936 2.137083 3.392510 3.874801 3.403109 38 H 2.151543 1.085299 2.155801 3.407522 3.875764 39 H 3.874478 3.407840 2.155228 1.085322 2.151499 40 H 3.396152 3.875283 3.398789 2.147647 1.084790 41 H 8.199991 8.983771 8.614959 7.359572 6.389667 42 H 11.867256 12.855054 12.693542 11.504199 10.396575 43 H 10.993599 12.148929 12.262827 11.230587 9.974773 44 H 7.022475 8.177940 8.505558 7.748009 6.520498 45 H 5.322691 6.429189 6.753695 6.060559 4.874907 46 H 6.428423 7.405788 7.267318 6.096181 4.869514 47 H 6.816062 7.961657 8.089676 7.100563 5.790413 48 H 7.825332 8.917711 8.899034 7.772408 6.495868 26 27 28 29 30 26 C 0.000000 27 C 1.394437 0.000000 28 C 2.409856 1.387972 0.000000 29 C 2.824718 2.430122 1.388414 0.000000 30 C 2.443735 2.789184 2.387850 1.391757 0.000000 31 C 1.396327 2.383404 2.729633 2.396941 1.386206 32 H 5.573209 5.487704 6.306201 7.116546 7.183326 33 H 2.988201 3.373422 3.746761 3.804048 3.455349 34 H 3.193825 3.607838 4.995292 5.875794 5.633310 35 H 2.757921 4.046453 5.009051 5.058145 4.096985 36 H 7.271687 8.299384 9.595203 10.015200 9.187320 37 H 8.267950 9.080040 10.452245 11.092143 10.445058 38 H 9.985467 10.562085 11.947697 12.774769 12.310794 39 H 8.115528 8.154891 9.442892 10.574607 10.551606 40 H 5.871733 6.114913 7.461419 8.463729 8.295599 41 H 2.145101 1.082991 2.151091 3.407635 3.872055 42 H 3.909124 3.405646 2.147494 1.084667 2.166725 43 H 3.411421 3.873663 3.386644 2.167078 1.085048 44 H 2.710800 3.936600 4.860299 4.909376 3.989365 45 H 3.451516 4.468451 5.684275 6.098550 5.398858 46 H 3.328800 3.691619 4.800128 5.505453 5.269036 47 H 4.015097 4.759000 5.696978 6.021383 5.451650 48 H 2.668018 3.214584 3.983013 4.303101 3.905783 31 32 33 34 35 31 C 0.000000 32 H 6.464711 0.000000 33 H 3.022696 4.157397 0.000000 34 H 4.431359 4.802200 4.800268 0.000000 35 H 2.815526 7.095001 4.787563 3.515646 0.000000 36 H 7.816388 8.570893 8.516102 5.221830 5.213269 37 H 9.064752 8.087759 9.151186 5.582856 6.806452 38 H 10.964925 8.786069 10.748282 6.963776 8.935593 39 H 9.407113 7.125610 9.327789 4.988678 8.067963 40 H 7.097093 6.268758 7.440238 2.749012 5.605382 41 H 3.370410 5.085910 3.910372 3.164142 4.530290 42 H 3.392305 7.889469 4.566003 6.930097 6.068892 43 H 2.136293 7.999946 4.032727 6.554480 4.565743 44 H 2.767093 5.160177 2.733979 3.625259 2.601899 45 H 4.082661 4.580371 3.813433 2.538643 3.036346 46 H 4.263688 7.235609 6.098946 2.666999 3.062586 47 H 4.444504 8.480041 6.764618 3.925589 2.526066 48 H 3.091629 7.763174 5.617077 3.760650 2.483247 36 37 38 39 40 36 H 0.000000 37 H 2.332977 0.000000 38 H 4.731768 2.467880 0.000000 39 H 6.294869 4.960028 4.299973 0.000000 40 H 4.745337 4.296790 4.960528 2.483387 0.000000 41 H 8.201230 8.745276 10.020195 7.308015 5.432201 42 H 11.083794 12.176694 13.845802 11.552201 9.486492 43 H 9.694051 11.088888 13.060393 11.514198 9.212928 44 H 5.998326 7.016378 8.977256 8.277337 6.095813 45 H 4.749826 5.399630 7.238126 6.654370 4.590399 46 H 5.826955 6.875281 8.439454 6.314539 3.969229 47 H 5.439027 7.021545 8.906282 7.503572 5.101612 48 H 6.735237 8.116921 9.916436 8.028048 5.639264 41 42 43 44 45 41 H 0.000000 42 H 4.292206 0.000000 43 H 4.956567 2.528133 0.000000 44 H 4.422567 5.904048 4.471504 0.000000 45 H 4.543991 7.153253 6.046893 1.775775 0.000000 46 H 3.530661 6.472378 6.104056 4.763815 4.385187 47 H 4.926830 6.948265 6.032933 4.946419 4.831879 48 H 3.568802 5.210976 4.606873 4.432207 4.733883 46 47 48 46 H 0.000000 47 H 1.777590 0.000000 48 H 1.772234 1.774864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344664 0.0740381 0.0661391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8654376603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8110896076 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000527 0.000185 -0.000281 Rot= 1.000000 0.000002 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156594 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004899 -0.000003222 -0.000031344 2 9 0.000001824 0.000000370 -0.000004533 3 9 0.000005848 -0.000002959 -0.000005107 4 8 0.000009378 0.000011584 -0.000015832 5 7 -0.000005926 0.000019602 0.000015100 6 7 0.000000275 0.000002430 -0.000005952 7 7 0.000007399 0.000000385 -0.000002021 8 7 -0.000005772 0.000011084 0.000002983 9 7 0.035452952 -0.020897679 0.031737172 10 6 -0.000002948 0.000000095 -0.000001640 11 6 -0.000000445 -0.000010821 -0.000001424 12 6 -0.000005801 -0.000017180 -0.000001798 13 6 -0.000002376 -0.000031804 -0.000000874 14 6 0.000010381 -0.000003101 -0.000000765 15 6 -0.000002195 -0.000004709 0.000006964 16 6 -0.000028903 0.000023221 0.000004577 17 6 0.000031896 0.000003484 -0.000001646 18 6 -0.000042168 -0.000004824 -0.000014264 19 6 -0.034495551 0.020342197 -0.030883223 20 6 0.000086695 -0.000054396 0.000086906 21 6 -0.000077387 0.000055778 -0.000152611 22 6 0.000458981 -0.000217328 -0.000207117 23 6 -0.001132185 0.000665188 -0.001016796 24 6 -0.000083713 -0.000001872 0.000546901 25 6 -0.000146049 0.000075733 -0.000052111 26 6 0.000011545 0.000032960 0.000014086 27 6 -0.000004955 -0.000007914 -0.000004279 28 6 -0.000005995 0.000002493 0.000004309 29 6 -0.000001732 -0.000007311 -0.000003560 30 6 0.000000536 0.000001975 0.000000866 31 6 0.000003112 0.000008832 0.000004814 32 1 -0.000000776 0.000000651 0.000000720 33 1 -0.000004329 0.000007501 0.000006724 34 1 -0.000008472 -0.000007986 0.000013028 35 1 0.000004847 0.000000078 -0.000011561 36 1 0.000002756 -0.000001457 -0.000004159 37 1 -0.000013867 0.000006000 -0.000014177 38 1 -0.000013231 -0.000001586 0.000017890 39 1 0.000016025 -0.000001343 -0.000013508 40 1 -0.000013042 0.000009168 -0.000006178 41 1 -0.000001467 -0.000002101 0.000000802 42 1 0.000001164 0.000001101 0.000000211 43 1 0.000000170 -0.000000283 -0.000000455 44 1 -0.000001796 -0.000003150 -0.000000932 45 1 0.000000403 0.000000541 -0.000000642 46 1 0.000000709 -0.000000479 0.000000576 47 1 -0.000000776 0.000002793 -0.000002092 48 1 -0.000000140 -0.000001738 -0.000004026 ------------------------------------------------------------------- Cartesian Forces: Max 0.035452952 RMS 0.006044886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970046 RMS 0.003224482 Search for a local minimum. Step number 62 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313682 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64693 -0.00000 0.00000 -0.00000 -0.00000 2.64693 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95496 -0.00001 0.00000 -0.00001 -0.00001 2.95495 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89658 -0.00000 0.00000 -0.00000 -0.00000 2.89658 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59148 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86088 -0.00001 0.00000 -0.00001 -0.00001 1.86087 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26124 -0.00000 0.00000 -0.00000 -0.00000 2.26123 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78329 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21140 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85829 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92151 -0.00000 0.00000 -0.00000 -0.00000 1.92151 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A24 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A25 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A26 1.93059 0.00000 0.00000 0.00000 0.00000 1.93059 A27 1.93611 0.00000 0.00000 0.00000 0.00000 1.93611 A28 1.91467 -0.00001 0.00000 -0.00001 -0.00001 1.91466 A29 1.89029 0.00001 0.00000 0.00001 0.00001 1.89030 A30 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A31 1.91177 -0.00001 0.00000 -0.00001 -0.00001 1.91176 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A33 1.91640 0.00000 0.00000 0.00000 0.00000 1.91640 A34 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89180 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A38 1.89421 -0.00000 0.00000 -0.00000 -0.00000 1.89421 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92686 A43 2.11221 -0.00001 0.00000 -0.00001 -0.00001 2.11221 A44 2.24369 -0.00001 0.00000 -0.00001 -0.00001 2.24368 A45 1.99061 -0.00002 0.00000 -0.00002 -0.00002 1.99059 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20930 0.00001 0.00000 0.00001 0.00001 2.20931 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08907 0.00005 0.00000 0.00005 0.00005 2.08912 A50 2.07677 -0.00009 0.00000 -0.00009 -0.00009 2.07668 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10776 A52 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A53 2.08024 0.00003 0.00000 0.00003 0.00003 2.08027 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10640 A64 2.07888 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A65 2.09785 0.00003 0.00000 0.00003 0.00003 2.09788 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13976 0.00001 0.00000 0.00001 0.00001 3.13977 A85 3.14477 -0.00001 0.00000 -0.00001 -0.00001 3.14477 D1 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D2 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10402 -0.00000 0.00000 -0.00000 -0.00000 -3.10403 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19153 D6 -0.92647 0.00000 0.00000 0.00000 0.00000 -0.92647 D7 -3.03023 0.00000 0.00000 0.00000 0.00000 -3.03023 D8 0.01226 -0.00000 0.00000 -0.00000 -0.00000 0.01226 D9 3.04874 -0.00001 0.00000 -0.00001 -0.00001 3.04873 D10 -0.01508 0.00000 0.00000 0.00000 0.00000 -0.01507 D11 3.12917 0.00000 0.00000 0.00000 0.00000 3.12917 D12 -3.03896 0.00001 0.00000 0.00001 0.00001 -3.03896 D13 0.10528 0.00001 0.00000 0.00001 0.00001 0.10529 D14 -1.58884 0.00001 0.00000 0.00001 0.00001 -1.58883 D15 2.55416 0.00001 0.00000 0.00001 0.00001 2.55417 D16 0.50191 0.00001 0.00000 0.00001 0.00001 0.50192 D17 1.42432 0.00000 0.00000 0.00000 0.00000 1.42432 D18 -0.71587 0.00000 0.00000 0.00000 0.00000 -0.71587 D19 -2.76812 0.00000 0.00000 0.00000 0.00000 -2.76812 D20 -0.00602 0.00000 0.00000 0.00000 0.00000 -0.00601 D21 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 -0.00000 0.00000 -0.00000 -0.00000 0.01042 D25 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13396 D26 -0.00699 -0.00000 0.00000 -0.00000 -0.00000 -0.00699 D27 3.13156 0.00000 0.00000 0.00000 0.00000 3.13157 D28 0.01393 0.00000 0.00000 0.00000 0.00000 0.01394 D29 -3.14124 0.00001 0.00000 0.00001 0.00001 -3.14123 D30 0.88112 0.00001 0.00000 0.00001 0.00001 0.88112 D31 3.00754 0.00000 0.00000 0.00000 0.00000 3.00755 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16152 D33 3.01108 0.00001 0.00000 0.00001 0.00001 3.01109 D34 -1.14567 0.00000 0.00000 0.00000 0.00000 -1.14567 D35 0.96844 0.00000 0.00000 0.00000 0.00000 0.96845 D36 -1.17300 0.00000 0.00000 0.00000 0.00000 -1.17299 D37 0.95343 0.00000 0.00000 0.00000 0.00000 0.95343 D38 3.06755 0.00000 0.00000 0.00000 0.00000 3.06755 D39 -1.02081 0.00001 0.00000 0.00001 0.00001 -1.02081 D40 1.09866 0.00001 0.00000 0.00001 0.00001 1.09866 D41 -3.11942 0.00001 0.00000 0.00001 0.00001 -3.11942 D42 3.14038 0.00001 0.00000 0.00001 0.00001 3.14038 D43 -1.02334 0.00001 0.00000 0.00001 0.00001 -1.02333 D44 1.04176 0.00001 0.00000 0.00001 0.00001 1.04177 D45 1.04548 0.00001 0.00000 0.00001 0.00001 1.04549 D46 -3.11824 0.00001 0.00000 0.00001 0.00001 -3.11823 D47 -1.05313 0.00001 0.00000 0.00001 0.00001 -1.05312 D48 -0.05063 0.00002 0.00000 0.00002 0.00002 -0.05061 D49 3.13871 0.00001 0.00000 0.00001 0.00001 3.13871 D50 2.02549 0.00002 0.00000 0.00002 0.00002 2.02551 D51 -1.06836 0.00001 0.00000 0.00001 0.00001 -1.06835 D52 -2.15332 0.00002 0.00000 0.00002 0.00002 -2.15330 D53 1.03602 0.00001 0.00000 0.00001 0.00001 1.03603 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99786 D55 3.09708 -0.00000 0.00000 -0.00000 -0.00000 3.09708 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12095 0.00000 0.00000 0.00000 0.00000 -1.12095 D58 0.97826 0.00000 0.00000 0.00000 0.00000 0.97827 D59 3.07728 0.00000 0.00000 0.00000 0.00000 3.07728 D60 3.08366 0.00000 0.00000 0.00000 0.00000 3.08367 D61 -1.10031 0.00000 0.00000 0.00000 0.00000 -1.10030 D62 0.99870 0.00000 0.00000 0.00000 0.00000 0.99870 D63 2.33337 0.00002 0.00000 0.00002 0.00002 2.33339 D64 -0.80490 0.00002 0.00000 0.00002 0.00002 -0.80488 D65 -1.81818 0.00002 0.00000 0.00002 0.00002 -1.81816 D66 1.32674 0.00002 0.00000 0.00001 0.00001 1.32675 D67 0.27092 0.00001 0.00000 0.00001 0.00001 0.27094 D68 -2.86735 0.00001 0.00000 0.00001 0.00001 -2.86733 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 -3.14118 -0.00001 0.00000 -0.00001 -0.00001 -3.14119 D71 3.09541 0.00000 0.00000 0.00000 0.00000 3.09541 D72 -0.03144 -0.00001 0.00000 -0.00001 -0.00001 -0.03145 D73 2.84437 0.00000 0.00000 0.00000 0.00000 2.84437 D74 -0.29706 0.00001 0.00000 0.00001 0.00001 -0.29705 D75 -0.31267 0.00001 0.00000 0.00001 0.00001 -0.31266 D76 2.82909 0.00002 0.00000 0.00002 0.00002 2.82911 D77 3.12803 0.00001 0.00000 0.00001 0.00001 3.12803 D78 -0.03766 0.00001 0.00000 0.00001 0.00001 -0.03765 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10377 D81 -3.13126 -0.00001 0.00000 -0.00001 -0.00001 -3.13127 D82 0.00371 -0.00000 0.00000 -0.00000 -0.00000 0.00370 D83 0.01050 -0.00000 0.00000 -0.00000 -0.00000 0.01049 D84 -3.13773 0.00000 0.00000 0.00000 0.00000 -3.13772 D85 0.00691 0.00001 0.00000 0.00000 0.00000 0.00691 D86 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D87 -3.11080 0.00001 0.00000 0.00000 0.00000 -3.11079 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14148 -0.00001 0.00000 -0.00001 -0.00001 3.14147 D90 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D91 0.01107 -0.00000 0.00000 -0.00000 -0.00000 0.01107 D92 -3.12711 -0.00000 0.00000 -0.00000 -0.00000 -3.12711 D93 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00647 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13731 -0.00000 0.00000 -0.00000 -0.00000 3.13731 D97 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D98 -3.13539 -0.00000 0.00000 -0.00000 -0.00000 -3.13540 D99 3.13888 0.00001 0.00000 0.00001 0.00001 3.13889 D100 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D101 -3.09707 -0.00001 0.00000 -0.00001 -0.00001 -3.09708 D102 0.02958 -0.00001 0.00000 -0.00000 -0.00000 0.02957 D103 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D104 3.12583 0.00000 0.00000 0.00000 0.00000 3.12583 D105 -0.03554 0.00001 0.00000 0.00001 0.00001 -0.03553 D106 3.09422 0.00001 0.00000 0.00001 0.00001 3.09423 D107 -3.13069 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D111 0.01483 -0.00000 0.00000 -0.00000 -0.00000 0.01483 D112 -3.12423 -0.00000 0.00000 -0.00000 -0.00000 -3.12423 D113 -3.14093 -0.00000 0.00000 -0.00000 -0.00000 -3.14093 D114 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D115 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D120 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D121 3.13126 0.00000 0.00000 0.00000 0.00000 3.13126 D122 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D123 -0.01011 0.00000 0.00000 0.00000 0.00000 -0.01011 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033062 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.130197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996409 7.966260 6.678454 2 9 0 -2.065516 10.760311 2.809083 3 9 0 2.432528 9.547097 0.022371 4 8 0 1.047364 8.401359 4.457487 5 7 0 1.086118 11.118787 5.116423 6 7 0 2.047789 10.819863 6.013520 7 7 0 2.792137 12.360076 4.528654 8 7 0 -0.522170 7.364607 6.468974 9 7 0 3.814717 4.323435 11.956695 10 6 0 3.044555 11.592177 5.619741 11 6 0 1.551085 12.027520 4.235855 12 6 0 -0.158374 10.397982 5.117679 13 6 0 -0.094175 9.162567 4.175706 14 6 0 -1.385829 8.298685 4.350284 15 6 0 -1.352546 7.072112 3.431642 16 6 0 -1.511106 7.858770 5.780360 17 6 0 -2.201266 7.299847 8.046032 18 6 0 -0.884180 7.048953 7.758022 19 6 0 3.017536 4.793506 11.242867 20 6 0 0.116764 6.480829 8.667485 21 6 0 -0.082535 6.469592 10.055152 22 6 0 0.863513 5.915517 10.902700 23 6 0 2.038817 5.366102 10.371090 24 6 0 2.253324 5.383208 8.986518 25 6 0 1.298828 5.936568 8.146613 26 6 0 0.035826 9.646971 2.740714 27 6 0 1.182152 9.354105 2.002731 28 6 0 1.320099 9.842891 0.711017 29 6 0 0.346240 10.629567 0.110659 30 6 0 -0.802521 10.929378 0.836915 31 6 0 -0.937202 10.437516 2.125907 32 1 0 3.989047 11.606329 6.145634 33 1 0 0.956137 12.408179 3.417554 34 1 0 0.910621 8.009791 5.339738 35 1 0 -2.250901 8.919665 4.100138 36 1 0 -2.738994 7.105887 8.963292 37 1 0 -0.975792 6.918211 10.479531 38 1 0 0.708305 5.911928 11.976848 39 1 0 3.166486 4.960288 8.580046 40 1 0 1.456779 5.947469 7.073437 41 1 0 1.965538 8.755914 2.451443 42 1 0 0.491374 10.996289 -0.899764 43 1 0 -1.596250 11.539582 0.418612 44 1 0 -0.968733 11.066075 4.820488 45 1 0 -0.327439 10.074052 6.146386 46 1 0 -0.458656 6.479686 3.637784 47 1 0 -2.235232 6.446121 3.587990 48 1 0 -1.327213 7.381390 2.383450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862644 0.000000 3 F 8.733605 5.428633 0.000000 4 O 4.634017 4.239330 4.785567 0.000000 5 N 5.389378 3.922387 5.498400 2.796446 0.000000 6 N 5.833449 5.214523 6.136923 3.044873 1.348684 7 N 7.578557 5.395644 5.324355 4.326747 2.190154 8 N 2.554942 5.225660 7.419716 2.753974 4.302307 9 N 9.355290 12.636824 13.100580 8.973619 10.020548 10 C 7.124704 5.891064 5.990616 3.939661 2.076753 11 C 6.568091 4.089169 4.968188 3.667682 1.348106 12 C 4.050152 3.016304 5.779182 2.424079 1.438166 13 C 4.014705 2.882123 4.876709 1.400696 2.470797 14 C 2.850412 2.982763 5.905016 2.437718 3.827592 15 C 3.747475 3.807718 5.663521 2.928963 5.016088 16 C 1.739038 4.189845 7.180330 2.930899 4.220675 17 C 1.716575 6.278445 9.534219 4.964331 5.828705 18 C 2.543312 6.297756 8.779611 4.056279 5.236761 19 C 8.189492 11.513856 12.199934 7.933446 9.015146 20 C 3.981784 7.576093 9.460590 4.720014 5.921177 21 C 4.704548 8.651474 10.791352 6.028454 6.882718 22 C 6.078553 9.877139 11.577208 6.910426 7.784894 23 C 6.763866 10.155146 11.168335 6.720600 7.849365 24 C 6.289596 9.258851 9.885648 5.574559 7.016899 25 C 4.972344 7.942074 8.962394 4.443881 6.006887 26 C 5.246430 2.379042 3.625403 2.349908 2.985523 27 C 6.422528 3.629734 2.350003 2.636611 3.580279 28 C 7.600282 4.087289 1.341353 4.023485 4.592414 29 C 7.835971 3.621486 2.352049 4.934714 5.083742 30 C 6.907734 2.348018 3.611057 4.787640 4.681562 31 C 5.574327 1.357947 4.070969 3.677051 3.674390 32 H 7.894973 6.964629 6.645114 4.666387 3.118328 33 H 6.781352 3.495153 4.678973 4.140579 2.136723 34 H 4.130247 4.777758 5.740549 0.974881 3.121942 35 H 2.848240 2.255918 6.241504 3.357810 4.123671 36 H 2.454993 7.189066 10.613398 6.026362 6.747832 37 H 4.430518 8.647832 11.308399 6.523642 7.117530 38 H 6.783669 10.735400 12.613363 7.927990 8.620878 39 H 7.115701 9.711752 9.737111 5.772967 7.365577 40 H 4.905345 7.331761 7.976650 3.610040 5.541644 41 H 6.565980 4.516073 2.597007 2.234494 3.668605 42 H 8.875534 4.510978 2.592020 5.978539 6.046754 43 H 7.342662 2.557700 4.511990 5.757573 5.426011 44 H 4.143955 2.311314 6.074356 3.361120 2.076721 45 H 3.442279 3.824847 6.737853 2.745972 2.037262 46 H 4.230339 4.646773 5.553303 2.575430 5.108225 47 H 3.527206 4.387224 6.642114 3.918472 5.933066 48 H 4.644927 3.484733 4.939700 3.313697 5.221250 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330233 6.301126 0.000000 9 N 8.980364 10.991318 7.627083 0.000000 10 C 1.321013 1.357886 5.595987 9.673921 0.000000 11 C 2.205730 1.317777 5.570275 11.139494 2.082095 12 C 2.418195 3.591974 3.340615 9.972849 3.454985 13 C 3.272950 4.321972 2.945321 9.961949 4.223728 14 C 4.573011 5.829418 2.471287 10.035228 5.664532 15 C 5.681022 6.807672 3.162350 10.340810 6.674823 16 C 4.635534 6.351884 1.302451 8.888762 5.892214 17 C 5.880143 7.931705 2.304489 7.768163 7.199279 18 C 5.085223 7.221645 1.375621 6.865634 6.375585 19 C 8.037627 10.118520 6.475348 1.168766 8.822823 20 C 5.440551 7.671577 2.454129 5.398899 6.632238 21 C 6.308560 8.573431 3.722231 4.838432 7.462737 22 C 7.025610 9.267168 4.865996 3.515001 8.055500 23 C 6.980831 9.144245 5.077321 2.599061 7.896254 24 C 6.199853 8.296961 4.238790 3.518951 7.107217 25 C 5.381227 7.522038 2.858287 4.842378 6.435726 26 C 4.016831 4.260859 4.406865 11.293996 4.596203 27 C 4.357086 4.243607 5.177851 11.459469 4.643304 28 C 5.440639 4.803902 6.533751 12.773128 5.489019 29 C 6.146158 5.338142 7.200157 13.860960 6.209470 30 C 5.910457 5.347654 6.671303 13.733423 6.173713 31 C 4.916289 4.835018 5.336408 12.514277 5.421671 32 H 2.098682 2.148337 6.200632 9.318765 1.081124 33 H 3.233187 2.146569 6.077349 12.101715 3.142767 34 H 3.105421 4.808632 1.935026 8.112158 4.179183 35 H 5.074496 6.119827 3.319352 10.938123 6.123183 36 H 6.738550 8.824167 3.347069 7.723576 8.047085 37 H 6.656590 8.900794 4.060741 5.644808 7.850268 38 H 7.838579 10.069586 5.827609 3.489056 8.839463 39 H 6.494086 8.444571 4.882987 3.496790 7.263624 40 H 5.021248 7.027135 2.507966 5.660704 6.041274 41 H 4.117650 4.241233 4.925949 10.649702 4.387115 42 H 7.088516 6.051541 8.277360 14.861364 7.026932 43 H 6.715655 6.068245 7.429060 14.645091 6.970767 44 H 3.253206 3.987951 4.076492 10.921083 4.125781 45 H 2.493109 4.192221 2.735521 9.164428 3.735292 46 H 5.546488 6.777928 2.966944 9.597678 6.506782 47 H 6.584610 7.818833 3.475380 10.542434 7.647618 48 H 6.032508 6.808691 4.164119 11.288825 6.878712 11 12 13 14 15 11 C 0.000000 12 C 2.520963 0.000000 13 C 3.304309 1.554891 0.000000 14 C 4.747922 2.550017 1.563694 0.000000 15 C 5.799474 3.915377 2.550907 1.532805 0.000000 16 C 5.398239 2.952394 2.506490 1.501446 2.482025 17 C 7.137820 4.727272 4.784243 3.914227 4.697317 18 C 6.566757 4.325991 4.233728 3.664173 4.351719 19 C 10.177409 8.889009 8.872215 8.898517 9.236065 20 C 7.243093 5.293478 5.235674 4.919412 5.470149 21 C 8.211181 6.310043 6.466849 6.131042 6.771029 22 C 9.070621 7.389399 7.530800 7.326199 7.878156 23 C 9.069370 7.599065 7.572686 7.521858 7.909978 24 C 8.198099 6.777327 6.552726 6.575570 6.834570 25 C 7.242745 5.585883 5.302417 5.215276 5.527223 26 C 3.193504 2.500338 1.520115 2.535683 3.005803 27 C 3.502870 3.548180 2.527354 3.635855 3.697834 28 C 4.153365 4.681098 3.803562 4.790708 4.714026 29 C 4.519200 5.037709 4.344038 5.138822 5.154638 30 C 4.277636 4.361450 3.843293 4.427703 4.681201 31 C 3.629265 3.091737 2.556925 3.118287 3.633648 32 H 3.125431 4.440484 5.150272 6.561485 7.513820 33 H 1.080964 2.858925 3.494560 4.821071 5.814106 34 H 4.215554 2.625931 1.921843 2.517174 3.105156 35 H 4.912461 2.756715 2.171675 1.093863 2.160412 36 H 8.060763 5.682097 5.843456 4.953147 5.702853 37 H 8.454208 6.444101 6.749266 6.296151 7.059629 38 H 9.901197 8.241602 8.489313 8.261143 8.866435 39 H 8.451466 7.253357 6.905742 7.054032 7.168509 40 H 6.710274 5.122574 4.597734 4.585216 4.734955 41 H 3.749574 3.783675 2.716775 3.878958 3.847812 42 H 5.344250 6.081921 5.428241 6.193865 6.128645 43 H 4.971433 5.044995 4.692780 5.099581 5.394073 44 H 2.759647 1.091491 2.191789 2.837870 4.245933 45 H 3.315873 1.091674 2.183758 2.738266 4.175203 46 H 5.930869 4.199203 2.760445 2.162422 1.092018 47 H 6.775539 4.719162 3.508363 2.175907 1.093364 48 H 5.770834 4.235803 2.811611 2.171015 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433513 0.000000 18 C 2.227102 1.371355 0.000000 19 C 7.729387 6.613425 5.696892 0.000000 20 C 3.589452 2.535795 1.466894 4.230145 0.000000 21 C 4.716405 3.035606 2.501020 3.718921 1.401951 22 C 5.971048 4.412459 3.772017 2.452434 2.423510 23 C 6.315864 5.208029 4.266617 1.430298 2.799852 24 C 5.529809 4.939776 3.758702 2.454155 2.423106 25 C 4.146051 3.757566 2.480711 3.721201 1.401714 26 C 3.850988 6.217714 5.724463 10.233929 6.719941 27 C 4.874438 7.224194 6.535046 10.466509 7.335510 28 C 6.136016 8.524642 7.894632 11.802434 8.721058 29 C 6.578189 8.974796 8.533281 12.849960 9.512305 30 C 5.862455 8.191542 7.935118 12.669870 9.052762 31 C 4.509360 6.818410 6.573119 11.428638 7.717413 32 H 6.665532 7.776714 6.864242 8.563888 6.901091 33 H 5.689224 7.582022 7.137768 11.111622 7.962399 34 H 2.466114 4.184721 3.161110 7.044892 3.747243 35 H 2.120363 4.265718 4.329850 9.787757 5.693365 36 H 3.493651 1.080804 2.212748 6.609176 2.938291 37 H 4.822180 2.751245 2.726188 4.587344 2.160670 38 H 6.863850 5.083624 4.650519 2.668735 3.409612 39 H 6.174083 5.879750 4.630998 2.672193 3.408884 40 H 3.759449 4.019472 2.676193 4.599102 2.149674 41 H 4.896285 7.126136 6.260542 9.700335 6.872637 42 H 7.647092 10.046953 9.614097 13.867209 10.585932 43 H 6.504150 8.747510 8.633639 13.563224 9.826968 44 H 3.391509 5.109574 4.977301 9.822546 6.082941 45 H 2.538212 3.849168 3.472543 8.065180 4.411859 46 H 2.756838 4.810614 4.181088 8.530205 5.062509 47 H 2.706737 4.539179 4.424694 9.429733 5.597710 48 H 3.435216 5.730224 5.403038 10.201140 6.510390 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.411978 1.402071 0.000000 24 C 2.788986 2.426248 1.401194 0.000000 25 C 2.415533 2.790333 2.412740 1.386619 0.000000 26 C 7.975634 9.012593 8.975547 7.880802 6.677275 27 C 8.646463 9.546458 9.309536 8.104858 7.031391 28 C 10.032915 10.931749 10.671232 9.446883 8.399279 29 C 10.788057 11.788045 11.655270 10.485330 9.354583 30 C 10.265670 11.368136 11.398410 10.320574 9.098105 31 C 8.907739 10.036093 10.127140 9.099092 7.842657 32 H 7.632050 8.048850 7.784492 7.057663 6.586911 33 H 8.966793 9.909120 9.955637 9.057941 8.022668 34 H 5.059021 5.944304 5.794516 4.690501 3.511054 35 H 6.794620 8.062216 8.387748 7.528033 6.154137 36 H 2.941735 4.261026 5.276005 5.281231 4.282322 37 H 1.085940 2.137174 3.392443 3.874599 3.402944 38 H 2.151588 1.085309 2.155608 3.407154 3.875568 39 H 3.874283 3.407472 2.155031 1.085332 2.151542 40 H 3.395986 3.875080 3.398716 2.147733 1.084792 41 H 8.199894 8.983655 8.614929 7.359699 6.389692 42 H 11.867205 12.854995 12.693531 11.504335 10.396620 43 H 10.993591 12.148936 12.262845 11.230725 9.974830 44 H 7.022443 8.177939 8.505541 7.748061 6.520490 45 H 5.322646 6.429176 6.753671 6.060586 4.874877 46 H 6.428389 7.405770 7.267382 6.096397 4.869627 47 H 6.816073 7.961706 8.089771 7.100777 5.790533 48 H 7.825319 8.917718 8.899098 7.772612 6.495972 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409857 1.387972 0.000000 29 C 2.824720 2.430121 1.388413 0.000000 30 C 2.443737 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383403 2.729633 2.396942 1.386206 32 H 5.573197 5.487697 6.306193 7.116532 7.183306 33 H 2.988203 3.373451 3.746801 3.804075 3.455348 34 H 3.193830 3.607842 4.995296 5.875800 5.633318 35 H 2.757920 4.046443 5.009044 5.058147 4.096996 36 H 7.271671 8.299354 9.595179 10.015194 9.187329 37 H 8.267937 9.080002 10.452212 11.092134 10.445072 38 H 9.985436 10.562013 11.947623 12.774727 12.310788 39 H 8.115653 8.155016 9.443017 10.574736 10.551737 40 H 5.871789 6.114953 7.461459 8.463782 8.295665 41 H 2.145099 1.082991 2.151091 3.407635 3.872054 42 H 3.909126 3.405645 2.147493 1.084668 2.166725 43 H 3.411423 3.873662 3.386643 2.167078 1.085048 44 H 2.710803 3.936610 4.860317 4.909397 3.989382 45 H 3.451515 4.468452 5.684281 6.098561 5.398868 46 H 3.328805 3.691604 4.800113 5.505451 5.269049 47 H 4.015099 4.758984 5.696963 6.021382 5.451666 48 H 2.668028 3.214571 3.982999 4.303101 3.905803 31 32 33 34 35 31 C 0.000000 32 H 6.464693 0.000000 33 H 3.022680 4.157395 0.000000 34 H 4.431367 4.802215 4.800280 0.000000 35 H 2.815540 7.095010 4.787561 3.515636 0.000000 36 H 7.816396 8.570864 8.516073 5.221769 5.213280 37 H 9.064769 8.087691 9.151154 5.582793 6.806495 38 H 10.964929 8.785928 10.748219 6.963705 8.935655 39 H 9.407242 7.125506 9.327811 4.988787 8.068105 40 H 7.097163 6.268644 7.440222 2.749031 5.605474 41 H 3.370409 5.085912 3.910410 3.164142 4.530272 42 H 3.392306 7.889455 4.566035 6.930103 6.068893 43 H 2.136293 7.999924 4.032715 6.554488 4.565760 44 H 2.767101 5.160181 2.733970 3.625254 2.601909 45 H 4.082667 4.580385 3.813429 2.538631 3.036354 46 H 4.263707 7.235596 6.098949 2.666981 3.062583 47 H 4.444525 8.480032 6.764615 3.925567 2.526057 48 H 3.091657 7.763168 5.617087 3.760642 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.333042 0.000000 38 H 4.731905 2.467944 0.000000 39 H 6.294852 4.959836 4.299597 0.000000 40 H 4.745313 4.296652 4.960334 2.483445 0.000000 41 H 8.201182 8.745214 10.020091 7.308134 5.432221 42 H 11.083789 12.176685 13.845755 11.552330 9.486544 43 H 9.694074 11.088919 13.060409 11.514329 9.213002 44 H 5.998311 7.016381 8.977259 8.277376 6.095819 45 H 4.749796 5.399615 7.238116 6.654381 4.590374 46 H 5.826929 6.875263 8.439439 6.314759 3.969365 47 H 5.439021 7.021567 8.906330 7.503792 5.101759 48 H 6.735232 8.116931 9.916448 8.028255 5.639390 41 42 43 44 45 41 H 0.000000 42 H 4.292206 0.000000 43 H 4.956566 2.528133 0.000000 44 H 4.422574 5.904072 4.471521 0.000000 45 H 4.543988 7.153266 6.046905 1.775774 0.000000 46 H 3.530628 6.472373 6.104075 4.763815 4.385176 47 H 4.926799 6.948262 6.032959 4.946417 4.831868 48 H 3.568774 5.210974 4.606900 4.432219 4.733885 46 47 48 46 H 0.000000 47 H 1.777591 0.000000 48 H 1.772235 1.774864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343197 0.0739844 0.0660864 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9800615391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9256944439 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000252 0.000373 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245548 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003677 -0.000018997 0.000001708 2 9 -0.000001073 -0.000001577 0.000000406 3 9 -0.000001985 -0.000001214 0.000000652 4 8 0.000004605 0.000001007 -0.000001662 5 7 -0.000013009 0.000017261 0.000014110 6 7 0.000001513 -0.000002560 -0.000001217 7 7 -0.000001188 -0.000003581 -0.000002223 8 7 0.000002058 -0.000001793 -0.000001345 9 7 -0.009849997 0.005807584 -0.008817516 10 6 -0.000000118 -0.000000329 0.000000720 11 6 0.000003361 -0.000005342 -0.000005714 12 6 0.000000399 -0.000013274 -0.000003475 13 6 0.000002227 -0.000022107 -0.000003269 14 6 0.000008276 -0.000000132 -0.000003320 15 6 -0.000004108 -0.000010091 0.000009825 16 6 0.000003124 0.000014728 0.000005068 17 6 -0.000003339 0.000015934 0.000005522 18 6 0.000010953 -0.000017703 -0.000006409 19 6 0.009585717 -0.005646978 0.008581853 20 6 -0.000032022 0.000009047 -0.000020228 21 6 0.000020852 -0.000016651 0.000041523 22 6 -0.000128619 0.000060041 0.000057480 23 6 0.000313537 -0.000186381 0.000282741 24 6 0.000026376 0.000006693 -0.000151163 25 6 0.000041282 -0.000018144 0.000015047 26 6 0.000008433 0.000032398 0.000010862 27 6 -0.000003766 -0.000010073 -0.000002786 28 6 0.000002671 0.000000412 -0.000000592 29 6 -0.000003554 -0.000006549 -0.000002698 30 6 0.000001536 0.000001399 0.000000495 31 6 0.000005725 0.000008575 0.000002981 32 1 -0.000001027 0.000000656 0.000000828 33 1 -0.000004121 0.000008043 0.000006411 34 1 0.000000728 0.000002944 -0.000003449 35 1 0.000004484 0.000001796 -0.000011279 36 1 -0.000001884 -0.000000060 -0.000000174 37 1 0.000002210 -0.000004576 0.000003739 38 1 -0.000000170 -0.000005314 -0.000005527 39 1 -0.000002212 0.000004984 0.000004544 40 1 0.000005999 -0.000000043 0.000002321 41 1 -0.000000389 -0.000001607 -0.000000823 42 1 0.000001153 0.000001041 0.000000526 43 1 0.000000361 -0.000000321 -0.000000296 44 1 -0.000002467 -0.000003500 -0.000001397 45 1 0.000001583 0.000003533 0.000001583 46 1 0.000000850 -0.000000362 -0.000000604 47 1 -0.000000979 0.000001281 -0.000003922 48 1 -0.000000308 -0.000000099 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.009849997 RMS 0.001679519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439371 RMS 0.000895903 Search for a local minimum. Step number 63 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 ITU= -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314490 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64693 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06297 R21 2.95495 0.00000 0.00000 0.00000 0.00000 2.95496 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89658 0.00000 0.00000 0.00000 0.00000 2.89659 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59148 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86087 -0.00000 0.00000 -0.00000 -0.00000 1.86087 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A5 2.26123 0.00000 0.00000 0.00000 0.00000 2.26123 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96347 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91287 A17 1.85829 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92151 -0.00000 0.00000 -0.00001 -0.00001 1.92150 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86856 0.00000 0.00000 0.00000 0.00000 1.86857 A24 1.91475 0.00000 0.00000 0.00001 0.00001 1.91475 A25 1.89888 0.00000 0.00000 0.00001 0.00001 1.89889 A26 1.93059 -0.00001 0.00000 -0.00002 -0.00002 1.93058 A27 1.93611 0.00000 0.00000 0.00000 0.00000 1.93611 A28 1.91466 0.00000 0.00000 0.00001 0.00001 1.91468 A29 1.89030 0.00000 0.00000 0.00000 0.00000 1.89030 A30 1.91578 -0.00000 0.00000 -0.00002 -0.00002 1.91577 A31 1.91176 -0.00000 0.00000 -0.00001 -0.00001 1.91175 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A33 1.91640 0.00000 0.00000 0.00001 0.00001 1.91640 A34 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89180 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89421 -0.00000 0.00000 -0.00000 -0.00000 1.89421 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15482 0.00000 0.00000 0.00000 0.00000 2.15483 A42 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11221 0.00000 0.00000 0.00000 0.00000 2.11221 A44 2.24368 0.00000 0.00000 0.00001 0.00001 2.24369 A45 1.99059 0.00001 0.00000 0.00002 0.00002 1.99060 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20931 -0.00000 0.00000 -0.00001 -0.00001 2.20930 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08912 -0.00001 0.00000 -0.00004 -0.00004 2.08908 A50 2.07668 0.00002 0.00000 0.00008 0.00008 2.07676 A51 2.10776 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09490 0.00000 0.00000 0.00001 0.00001 2.09491 A53 2.08027 -0.00001 0.00000 -0.00003 -0.00003 2.08024 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10489 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10640 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07888 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09788 -0.00001 0.00000 -0.00003 -0.00003 2.09785 A66 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13977 -0.00000 0.00000 -0.00001 -0.00001 3.13976 A85 3.14477 0.00000 0.00000 0.00001 0.00001 3.14477 D1 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D2 -3.13951 -0.00000 0.00000 -0.00001 -0.00001 -3.13952 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10403 -0.00000 0.00000 -0.00001 -0.00001 -3.10404 D5 1.19153 -0.00000 0.00000 -0.00000 -0.00000 1.19152 D6 -0.92647 -0.00000 0.00000 -0.00001 -0.00001 -0.92648 D7 -3.03023 0.00000 0.00000 0.00001 0.00001 -3.03022 D8 0.01226 -0.00000 0.00000 -0.00001 -0.00001 0.01225 D9 3.04873 -0.00001 0.00000 -0.00002 -0.00002 3.04871 D10 -0.01507 0.00000 0.00000 0.00001 0.00001 -0.01507 D11 3.12917 0.00000 0.00000 0.00001 0.00001 3.12918 D12 -3.03896 0.00001 0.00000 0.00003 0.00003 -3.03893 D13 0.10529 0.00001 0.00000 0.00003 0.00003 0.10532 D14 -1.58883 0.00001 0.00000 0.00003 0.00003 -1.58880 D15 2.55417 0.00001 0.00000 0.00003 0.00003 2.55419 D16 0.50192 0.00001 0.00000 0.00003 0.00003 0.50194 D17 1.42432 0.00000 0.00000 0.00001 0.00001 1.42433 D18 -0.71587 0.00000 0.00000 0.00000 0.00000 -0.71586 D19 -2.76812 0.00000 0.00000 0.00001 0.00001 -2.76811 D20 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D21 3.12784 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D25 -3.13396 -0.00000 0.00000 -0.00001 -0.00001 -3.13397 D26 -0.00699 -0.00000 0.00000 -0.00001 -0.00001 -0.00700 D27 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D28 0.01394 0.00000 0.00000 0.00001 0.00001 0.01395 D29 -3.14123 0.00001 0.00000 0.00004 0.00004 -3.14119 D30 0.88112 0.00000 0.00000 0.00000 0.00000 0.88113 D31 3.00755 0.00000 0.00000 0.00001 0.00001 3.00756 D32 -1.16152 -0.00000 0.00000 -0.00000 -0.00000 -1.16152 D33 3.01109 0.00000 0.00000 0.00001 0.00001 3.01110 D34 -1.14567 0.00000 0.00000 0.00001 0.00001 -1.14566 D35 0.96845 0.00000 0.00000 0.00000 0.00000 0.96845 D36 -1.17299 0.00000 0.00000 0.00001 0.00001 -1.17298 D37 0.95343 0.00000 0.00000 0.00001 0.00001 0.95345 D38 3.06755 0.00000 0.00000 0.00000 0.00000 3.06755 D39 -1.02081 0.00001 0.00000 0.00003 0.00003 -1.02077 D40 1.09866 0.00001 0.00000 0.00003 0.00003 1.09869 D41 -3.11942 0.00001 0.00000 0.00004 0.00004 -3.11938 D42 3.14038 0.00001 0.00000 0.00003 0.00003 3.14042 D43 -1.02333 0.00001 0.00000 0.00003 0.00003 -1.02330 D44 1.04177 0.00001 0.00000 0.00004 0.00004 1.04181 D45 1.04549 0.00001 0.00000 0.00003 0.00003 1.04552 D46 -3.11823 0.00001 0.00000 0.00002 0.00002 -3.11821 D47 -1.05312 0.00001 0.00000 0.00003 0.00003 -1.05309 D48 -0.05061 0.00002 0.00000 0.00006 0.00006 -0.05055 D49 3.13871 0.00001 0.00000 0.00003 0.00003 3.13874 D50 2.02551 0.00002 0.00000 0.00006 0.00006 2.02557 D51 -1.06835 0.00001 0.00000 0.00003 0.00003 -1.06832 D52 -2.15330 0.00002 0.00000 0.00006 0.00006 -2.15324 D53 1.03603 0.00001 0.00000 0.00003 0.00003 1.03606 D54 0.99786 0.00000 0.00000 0.00000 0.00000 0.99787 D55 3.09708 0.00000 0.00000 0.00001 0.00001 3.09709 D56 -1.08710 0.00000 0.00000 0.00000 0.00000 -1.08710 D57 -1.12095 -0.00000 0.00000 -0.00001 -0.00001 -1.12095 D58 0.97827 -0.00000 0.00000 -0.00000 -0.00000 0.97827 D59 3.07728 -0.00000 0.00000 -0.00001 -0.00001 3.07727 D60 3.08367 0.00000 0.00000 0.00001 0.00001 3.08367 D61 -1.10030 0.00000 0.00000 0.00001 0.00001 -1.10029 D62 0.99870 0.00000 0.00000 0.00000 0.00000 0.99871 D63 2.33339 0.00002 0.00000 0.00006 0.00006 2.33345 D64 -0.80488 0.00001 0.00000 0.00005 0.00005 -0.80484 D65 -1.81816 0.00002 0.00000 0.00007 0.00007 -1.81810 D66 1.32675 0.00001 0.00000 0.00005 0.00005 1.32680 D67 0.27094 0.00001 0.00000 0.00005 0.00005 0.27099 D68 -2.86733 0.00001 0.00000 0.00003 0.00003 -2.86730 D69 -0.01433 -0.00000 0.00000 -0.00001 -0.00001 -0.01434 D70 -3.14119 -0.00001 0.00000 -0.00003 -0.00003 -3.14123 D71 3.09541 0.00000 0.00000 0.00001 0.00001 3.09542 D72 -0.03145 -0.00001 0.00000 -0.00002 -0.00002 -0.03147 D73 2.84437 0.00001 0.00000 0.00003 0.00003 2.84440 D74 -0.29705 0.00002 0.00000 0.00006 0.00006 -0.29699 D75 -0.31266 0.00002 0.00000 0.00006 0.00006 -0.31260 D76 2.82911 0.00003 0.00000 0.00009 0.00009 2.82919 D77 3.12803 0.00001 0.00000 0.00002 0.00002 3.12806 D78 -0.03765 0.00001 0.00000 0.00003 0.00003 -0.03762 D79 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01373 D80 3.10377 -0.00000 0.00000 -0.00000 -0.00000 3.10377 D81 -3.13127 -0.00001 0.00000 -0.00004 -0.00004 -3.13131 D82 0.00370 -0.00000 0.00000 -0.00001 -0.00001 0.00369 D83 0.01049 -0.00000 0.00000 -0.00001 -0.00001 0.01048 D84 -3.13772 0.00000 0.00000 0.00001 0.00001 -3.13771 D85 0.00691 0.00000 0.00000 0.00001 0.00001 0.00692 D86 3.13719 0.00000 0.00000 0.00001 0.00001 3.13720 D87 -3.11079 0.00000 0.00000 0.00001 0.00001 -3.11078 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14147 -0.00001 0.00000 -0.00002 -0.00002 3.14145 D90 0.00329 -0.00000 0.00000 -0.00001 -0.00001 0.00328 D91 0.01107 -0.00000 0.00000 -0.00001 -0.00001 0.01106 D92 -3.12711 -0.00000 0.00000 -0.00000 -0.00000 -3.12712 D93 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13731 -0.00000 0.00000 -0.00001 -0.00001 3.13730 D97 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00048 D98 -3.13540 -0.00000 0.00000 -0.00001 -0.00001 -3.13541 D99 3.13889 0.00001 0.00000 0.00002 0.00002 3.13890 D100 0.00399 -0.00000 0.00000 -0.00001 -0.00001 0.00398 D101 -3.09708 -0.00001 0.00000 -0.00004 -0.00004 -3.09712 D102 0.02957 -0.00000 0.00000 -0.00002 -0.00002 0.02956 D103 -0.00082 -0.00000 0.00000 -0.00001 -0.00001 -0.00083 D104 3.12583 0.00000 0.00000 0.00001 0.00001 3.12585 D105 -0.03553 0.00001 0.00000 0.00002 0.00002 -0.03551 D106 3.09423 0.00001 0.00000 0.00003 0.00003 3.09427 D107 -3.13070 -0.00000 0.00000 -0.00001 -0.00001 -3.13070 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14131 0.00000 0.00000 0.00002 0.00002 3.14133 D110 0.00225 0.00000 0.00000 0.00001 0.00001 0.00226 D111 0.01483 -0.00000 0.00000 -0.00001 -0.00001 0.01482 D112 -3.12423 -0.00000 0.00000 -0.00002 -0.00002 -3.12425 D113 -3.14093 -0.00000 0.00000 -0.00001 -0.00001 -3.14094 D114 -0.00136 -0.00000 0.00000 -0.00001 -0.00001 -0.00137 D115 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00010 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D120 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D121 3.13126 0.00000 0.00000 0.00002 0.00002 3.13128 D122 0.00129 0.00000 0.00000 0.00001 0.00001 0.00130 D123 -0.01011 0.00000 0.00000 0.00001 0.00001 -0.01010 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032879 0.000006 NO RMS Displacement 0.003145 0.000004 NO Predicted change in Energy=-9.234364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995910 7.965689 6.678991 2 9 0 -2.065377 10.760068 2.809800 3 9 0 2.432285 9.546934 0.022439 4 8 0 1.047744 8.401128 4.457741 5 7 0 1.086440 11.118521 5.116789 6 7 0 2.048229 10.819569 6.013752 7 7 0 2.792350 12.359890 4.528884 8 7 0 -0.521617 7.364280 6.469375 9 7 0 3.797318 4.334606 11.940271 10 6 0 3.044926 11.591931 5.619894 11 6 0 1.551272 12.027323 4.236219 12 6 0 -0.158017 10.397663 5.118142 13 6 0 -0.093860 9.162295 4.176103 14 6 0 -1.385461 8.298347 4.350757 15 6 0 -1.352192 7.071792 3.432087 16 6 0 -1.510625 7.858375 5.780827 17 6 0 -2.200662 7.299309 8.046508 18 6 0 -0.883556 7.048556 7.758423 19 6 0 3.018094 4.793923 11.242629 20 6 0 0.117468 6.480547 8.667819 21 6 0 -0.081860 6.469243 10.055556 22 6 0 0.864193 5.915341 10.903088 23 6 0 2.039740 5.366089 10.371327 24 6 0 2.254272 5.383281 8.986557 25 6 0 1.299653 5.936494 8.146816 26 6 0 0.035968 9.646757 2.741117 27 6 0 1.182197 9.353915 2.002974 28 6 0 1.319958 9.842719 0.711247 29 6 0 0.346009 10.629397 0.111037 30 6 0 -0.802651 10.929194 0.837459 31 6 0 -0.937149 10.437306 2.126460 32 1 0 3.989484 11.606076 6.145669 33 1 0 0.956209 12.408025 3.418020 34 1 0 0.911103 8.009522 5.339982 35 1 0 -2.250584 8.919287 4.100686 36 1 0 -2.738335 7.105277 8.963787 37 1 0 -0.975192 6.917701 10.479939 38 1 0 0.708991 5.911682 11.977226 39 1 0 3.167490 4.960556 8.580034 40 1 0 1.457547 5.947496 7.073635 41 1 0 1.965644 8.755710 2.451562 42 1 0 0.490998 10.996133 -0.899402 43 1 0 -1.596443 11.539397 0.419276 44 1 0 -0.968439 11.065734 4.821072 45 1 0 -0.326955 10.073676 6.146852 46 1 0 -0.458263 6.479397 3.638147 47 1 0 -2.234843 6.445763 3.588482 48 1 0 -1.326951 7.381097 2.383901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862622 0.000000 3 F 8.733575 5.428632 0.000000 4 O 4.634080 4.239320 4.785575 0.000000 5 N 5.389472 3.922325 5.498508 2.796437 0.000000 6 N 5.833568 5.214462 6.137013 3.044831 1.348686 7 N 7.578649 5.395572 5.324511 4.326720 2.190151 8 N 2.554947 5.225616 7.419737 2.754019 4.302285 9 N 9.328117 12.610443 13.079236 8.949023 9.996513 10 C 7.124818 5.890996 5.990730 3.939615 2.076753 11 C 6.568171 4.089102 4.968345 3.667683 1.348107 12 C 4.050233 3.016256 5.779238 2.424075 1.438162 13 C 4.014749 2.882107 4.876708 1.400698 2.470793 14 C 2.850417 2.982768 5.904956 2.437724 3.827594 15 C 3.747432 3.807788 5.663417 2.928957 5.016089 16 C 1.739047 4.189819 7.180307 2.930937 4.220692 17 C 1.716562 6.278397 9.534238 4.964413 5.828779 18 C 2.543294 6.297690 8.779644 4.056338 5.236767 19 C 8.188720 11.513000 12.199465 7.932775 9.014308 20 C 3.981734 7.575982 9.460640 4.720043 5.921108 21 C 4.704491 8.651388 10.791504 6.028575 6.882741 22 C 6.078430 9.876997 11.577388 6.910523 7.784840 23 C 6.763804 10.154984 11.168395 6.720567 7.849168 24 C 6.289523 9.258593 9.885500 5.574342 7.016546 25 C 4.972324 7.941917 8.962346 4.443777 6.006657 26 C 5.246440 2.379040 3.625398 2.349911 2.985531 27 C 6.422530 3.629734 2.349999 2.636619 3.580341 28 C 7.600259 4.087291 1.341349 4.023494 4.592494 29 C 7.835929 3.621488 2.352047 4.934719 5.083801 30 C 6.907695 2.348022 3.611054 4.787642 4.681577 31 C 5.574310 1.357949 4.070965 3.677050 3.674375 32 H 7.895099 6.964560 6.645215 4.666329 3.118328 33 H 6.781411 3.495093 4.679169 4.140606 2.136725 34 H 4.130329 4.777736 5.740549 0.974872 3.121928 35 H 2.848249 2.255918 6.241418 3.357818 4.123690 36 H 2.454984 7.189014 10.613421 6.026448 6.747920 37 H 4.430439 8.647735 11.308540 6.523779 7.117625 38 H 6.783549 10.735254 12.613554 7.928099 8.620861 39 H 7.115637 9.711480 9.736931 5.772709 7.365146 40 H 4.905316 7.331585 7.976556 3.609869 5.541342 41 H 6.565996 4.516073 2.597004 2.234507 3.668692 42 H 8.875481 4.510982 2.592019 5.978545 6.046824 43 H 7.342611 2.557705 4.511988 5.757573 5.426013 44 H 4.144006 2.311260 6.074419 3.361120 2.076719 45 H 3.442398 3.824809 6.737900 2.745963 2.037257 46 H 4.230301 4.646840 5.553234 2.575431 5.108224 47 H 3.527130 4.387287 6.641988 3.918474 5.933068 48 H 4.644886 3.484840 4.939556 3.313677 5.221251 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330210 6.301111 0.000000 9 N 8.957549 10.970132 7.600186 0.000000 10 C 1.321012 1.357887 5.595970 9.653084 0.000000 11 C 2.205734 1.317775 5.570262 11.116431 2.082097 12 C 2.418190 3.591967 3.340576 9.947200 3.454979 13 C 3.272928 4.321953 2.945323 9.936305 4.223701 14 C 4.573001 5.829405 2.471285 10.008654 5.664516 15 C 5.680993 6.807655 3.162360 10.314981 6.674789 16 C 4.635555 6.351897 1.302445 8.861713 5.892232 17 C 5.880255 7.931792 2.304509 7.741228 7.199392 18 C 5.085251 7.221667 1.375619 6.838418 6.375621 19 C 8.036803 10.117766 6.474585 1.142307 8.822062 20 C 5.440498 7.671535 2.454093 5.371713 6.632203 21 C 6.308628 8.573500 3.722254 4.812156 7.462829 22 C 7.025596 9.267172 4.865974 3.489655 8.055521 23 C 6.980614 9.144059 5.077258 2.571890 7.896052 24 C 6.199455 8.296592 4.238646 3.493585 7.106820 25 C 5.380962 7.521808 2.858218 4.816085 6.435471 26 C 4.016818 4.260850 4.406871 11.269035 4.596182 27 C 4.357120 4.243666 5.177873 11.436004 4.643338 28 C 5.440696 4.804002 6.533766 12.750200 5.489087 29 C 6.146199 5.338217 7.200155 13.837150 6.209520 30 C 5.910461 5.347667 6.671287 13.708418 6.173715 31 C 4.916264 4.834991 5.336391 12.488756 5.421639 32 H 2.098682 2.148338 6.200617 9.299926 1.081123 33 H 3.233191 2.146567 6.077343 12.078111 3.142769 34 H 3.105380 4.808604 1.935085 8.086968 4.179140 35 H 5.074514 6.119828 3.319346 10.911256 6.123190 36 H 6.738684 8.824273 3.347090 7.697456 8.047223 37 H 6.656761 8.900947 4.060762 5.619768 7.850466 38 H 7.838618 10.069636 5.827595 3.467895 8.839542 39 H 6.493580 8.444092 4.882856 3.475585 7.263098 40 H 5.020892 7.026824 2.507888 5.635609 6.040926 41 H 4.117709 4.241323 4.925989 10.627172 4.387178 42 H 7.088571 6.051639 8.277356 14.837955 7.027001 43 H 6.715650 6.068244 7.429034 14.619678 6.970760 44 H 3.253209 3.987951 4.076434 10.895114 4.125785 45 H 2.493105 4.192214 2.735460 9.138395 3.735287 46 H 5.546449 6.777912 2.966965 9.572636 6.506740 47 H 6.584589 7.818818 3.475394 10.516479 7.647591 48 H 6.032475 6.808669 4.164125 11.263367 6.878669 11 12 13 14 15 11 C 0.000000 12 C 2.520961 0.000000 13 C 3.304309 1.554892 0.000000 14 C 4.747923 2.550025 1.563695 0.000000 15 C 5.799483 3.915387 2.550913 1.532808 0.000000 16 C 5.398255 2.952404 2.506506 1.501447 2.482014 17 C 7.137886 4.727317 4.784283 3.914230 4.697291 18 C 6.566767 4.325970 4.233737 3.664161 4.351706 19 C 10.176612 8.888134 8.871456 8.897763 9.235402 20 C 7.243038 5.293383 5.235642 4.919371 5.470133 21 C 8.211215 6.310020 6.466888 6.131046 6.771053 22 C 9.070587 7.389299 7.530797 7.326165 7.878172 23 C 9.069189 7.598871 7.572598 7.521795 7.909973 24 C 8.197757 6.777006 6.552491 6.575401 6.834455 25 C 7.242533 5.585670 5.302286 5.215194 5.527192 26 C 3.193519 2.500347 1.520113 2.535668 3.005807 27 C 3.502957 3.548219 2.527357 3.635819 3.697780 28 C 4.153483 4.681142 3.803562 4.790659 4.713957 29 C 4.519290 5.037742 4.344035 5.138776 5.154591 30 C 4.277663 4.361459 3.843287 4.427673 4.681200 31 C 3.629252 3.091728 2.556917 3.118273 3.633677 32 H 3.125432 4.440477 5.150238 6.561464 7.513771 33 H 1.080964 2.858927 3.494581 4.821086 5.814146 34 H 4.215547 2.625919 1.921836 2.517180 3.105142 35 H 4.912470 2.756746 2.171681 1.093864 2.160409 36 H 8.060841 5.682151 5.843500 4.953153 5.702825 37 H 8.454306 6.444128 6.749318 6.296139 7.059609 38 H 9.901197 8.241527 8.489322 8.261109 8.866439 39 H 8.451041 7.252988 6.905478 7.053864 7.168417 40 H 6.709993 5.122304 4.597553 4.585113 4.734928 41 H 3.749687 3.783727 2.716783 3.878921 3.847732 42 H 5.344355 6.081958 5.428238 6.193813 6.128589 43 H 4.971441 5.044994 4.692773 5.099555 5.394087 44 H 2.759646 1.091491 2.191792 2.837875 4.245953 45 H 3.315869 1.091674 2.183758 2.738281 4.175208 46 H 5.930885 4.199208 2.760458 2.162427 1.092018 47 H 6.775547 4.719172 3.508369 2.175909 1.093364 48 H 5.770846 4.235818 2.811613 2.171012 1.093160 16 17 18 19 20 16 C 0.000000 17 C 2.433519 0.000000 18 C 2.227085 1.371363 0.000000 19 C 7.728612 6.612682 5.696133 0.000000 20 C 3.589403 2.535768 1.466862 4.229419 0.000000 21 C 4.716393 3.035557 2.501028 3.718273 1.402025 22 C 5.970988 4.412341 3.771965 2.451970 2.423527 23 C 6.315795 5.207987 4.266571 1.429586 2.799837 24 C 5.529669 4.939766 3.758646 2.453697 2.423122 25 C 4.145985 3.757596 2.480713 3.720560 1.401785 26 C 3.850987 6.217733 5.724468 10.233220 6.719920 27 C 4.874434 7.224226 6.535076 10.465910 7.335534 28 C 6.135998 8.524655 7.894651 11.801865 8.721079 29 C 6.578159 8.974782 8.533274 12.849325 9.512293 30 C 5.862427 8.191513 7.935089 12.669144 9.052713 31 C 4.509342 6.818391 6.573090 11.427872 7.717353 32 H 6.665551 7.776846 6.864290 8.563179 6.901072 33 H 5.689239 7.582065 7.137769 11.110825 7.962341 34 H 2.466163 4.184825 3.161189 7.044198 3.747281 35 H 2.120365 4.265716 4.329832 9.786978 5.693314 36 H 3.493660 1.080806 2.212764 6.608476 2.938281 37 H 4.822158 2.751179 2.726200 4.586770 2.160737 38 H 6.863794 5.083516 4.650483 2.668515 3.409646 39 H 6.173951 5.879751 4.630957 2.671983 3.408917 40 H 3.759369 4.019499 2.676198 4.598537 2.149739 41 H 4.896291 7.126193 6.260598 9.699807 6.872698 42 H 7.647057 10.046932 9.614089 13.866598 10.585923 43 H 6.504116 8.747462 8.633594 13.562460 9.826897 44 H 3.391497 5.109576 4.977244 9.821632 6.082811 45 H 2.538229 3.849231 3.472509 8.064248 4.411730 46 H 2.756832 4.810598 4.181087 8.529597 5.062515 47 H 2.706722 4.539131 4.424675 9.429098 5.597700 48 H 3.435206 5.730198 5.403024 10.200487 6.510373 21 22 23 24 25 21 C 0.000000 22 C 1.385689 0.000000 23 C 2.412021 1.402269 0.000000 24 C 2.789191 2.426623 1.401395 0.000000 25 C 2.415717 2.790539 2.412787 1.386545 0.000000 26 C 7.975682 9.012613 8.975485 7.880585 6.677165 27 C 8.646575 9.546568 9.309537 8.104672 7.031313 28 C 10.033023 10.931864 10.671244 9.446707 8.399208 29 C 10.788115 11.788096 11.655244 10.485135 9.354492 30 C 10.265672 11.368112 11.398332 10.320355 9.097991 31 C 8.907728 10.036045 10.127041 9.098861 7.842531 32 H 7.632176 8.048910 7.784288 7.057251 6.586649 33 H 8.966805 9.909069 9.955470 9.057627 8.022480 34 H 5.059157 5.944404 5.794479 4.690282 3.510944 35 H 6.794598 8.062146 8.387672 7.527868 6.154056 36 H 2.941659 4.260873 5.275978 5.281280 4.282388 37 H 1.085936 2.137081 3.392508 3.874799 3.403109 38 H 2.151542 1.085299 2.155801 3.407522 3.875763 39 H 3.874477 3.407839 2.155228 1.085322 2.151499 40 H 3.396152 3.875282 3.398787 2.147645 1.084789 41 H 8.200057 8.983829 8.614970 7.359534 6.389635 42 H 11.867266 12.855057 12.693516 11.504148 10.396535 43 H 10.993558 12.148870 12.262744 11.230497 9.974706 44 H 7.022362 8.177775 8.505318 7.747735 6.520270 45 H 5.322591 6.429026 6.753430 6.060237 4.874627 46 H 6.428446 7.405836 7.267406 6.096294 4.869610 47 H 6.816080 7.961711 8.089793 7.100721 5.790547 48 H 7.825345 8.917740 8.899092 7.772483 6.495931 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409856 1.387972 0.000000 29 C 2.824717 2.430122 1.388414 0.000000 30 C 2.443734 2.789184 2.387850 1.391757 0.000000 31 C 1.396327 2.383404 2.729633 2.396941 1.386206 32 H 5.573167 5.487714 6.306246 7.116572 7.183301 33 H 2.988251 3.373576 3.746963 3.804209 3.455405 34 H 3.193823 3.607840 4.995294 5.875794 5.633308 35 H 2.757891 4.046391 5.008971 5.058070 4.096936 36 H 7.271692 8.299389 9.595194 10.015178 9.187296 37 H 8.267984 9.080110 10.452310 11.092177 10.445059 38 H 9.985463 10.562131 11.947745 12.774782 12.310764 39 H 8.115410 8.154797 9.442812 10.574518 10.551499 40 H 5.871639 6.114828 7.461346 8.463657 8.295523 41 H 2.145100 1.082991 2.151091 3.407635 3.872056 42 H 3.909123 3.405645 2.147494 1.084667 2.166725 43 H 3.411421 3.873663 3.386644 2.167078 1.085048 44 H 2.710819 3.936653 4.860369 4.909439 3.989398 45 H 3.451522 4.468481 5.684317 6.098588 5.398875 46 H 3.328829 3.691579 4.800079 5.505440 5.269075 47 H 4.015093 4.758922 5.696876 6.021313 5.451646 48 H 2.668027 3.214490 3.982899 4.303041 3.905812 31 32 33 34 35 31 C 0.000000 32 H 6.464656 0.000000 33 H 3.022692 4.157397 0.000000 34 H 4.431354 4.802162 4.800292 0.000000 35 H 2.815504 7.095015 4.787572 3.515650 0.000000 36 H 7.816376 8.571028 8.516121 5.221879 5.213280 37 H 9.064749 8.087940 9.151211 5.582950 6.806456 38 H 10.964883 8.786058 10.748190 6.963820 8.935584 39 H 9.406991 7.124939 9.327430 4.988528 8.067939 40 H 7.097007 6.268282 7.439980 2.748837 5.605373 41 H 3.370410 5.085955 3.910550 3.164147 4.530225 42 H 3.392305 7.889515 4.566180 6.930098 6.068809 43 H 2.136293 7.999912 4.032743 6.554476 4.565704 44 H 2.767099 5.160187 2.733966 3.625242 2.601939 45 H 4.082660 4.580382 3.813426 2.538614 3.036406 46 H 4.263752 7.235534 6.099002 2.666962 3.062584 47 H 4.444539 8.479993 6.764646 3.925567 2.526048 48 H 3.091705 7.763107 5.617137 3.760615 2.483238 36 37 38 39 40 36 H 0.000000 37 H 2.332933 0.000000 38 H 4.731759 2.467877 0.000000 39 H 6.294908 4.960026 4.299973 0.000000 40 H 4.745372 4.296792 4.960526 2.483383 0.000000 41 H 8.201245 8.745377 10.020277 7.307928 5.432107 42 H 11.083765 12.176729 13.845819 11.552122 9.486426 43 H 9.694019 11.088867 13.060337 11.514086 9.212856 44 H 5.998319 7.016338 8.977114 8.277011 6.095557 45 H 4.749870 5.399633 7.238000 6.653986 4.590070 46 H 5.826911 6.875277 8.439491 6.314682 3.969360 47 H 5.438968 7.021512 8.906315 7.503775 5.101795 48 H 6.735204 8.116914 9.916457 8.028143 5.639348 41 42 43 44 45 41 H 0.000000 42 H 4.292206 0.000000 43 H 4.956567 2.528133 0.000000 44 H 4.422627 5.904119 4.471527 0.000000 45 H 4.544030 7.153298 6.046905 1.775774 0.000000 46 H 3.530568 6.472353 6.104112 4.763830 4.385167 47 H 4.926716 6.948178 6.032953 4.946432 4.831878 48 H 3.568658 5.210903 4.606934 4.432255 4.733896 46 47 48 46 H 0.000000 47 H 1.777592 0.000000 48 H 1.772235 1.774860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344654 0.0740397 0.0661394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8695563507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8152083355 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000532 0.000188 -0.000285 Rot= 1.000000 0.000002 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156597 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004957 -0.000003275 -0.000031370 2 9 0.000001681 0.000000127 -0.000004650 3 9 0.000006062 -0.000002545 -0.000004920 4 8 0.000008527 0.000010458 -0.000015919 5 7 -0.000006064 0.000020265 0.000015168 6 7 0.000000654 0.000001476 -0.000006688 7 7 0.000007076 0.000000974 -0.000001536 8 7 -0.000005674 0.000011324 0.000003153 9 7 0.035454529 -0.020893065 0.031738464 10 6 -0.000003062 0.000000279 -0.000001487 11 6 -0.000000197 -0.000011294 -0.000001789 12 6 -0.000006049 -0.000017021 -0.000001046 13 6 -0.000002433 -0.000030382 -0.000001052 14 6 0.000008093 -0.000005595 -0.000000569 15 6 -0.000002437 -0.000003598 0.000005672 16 6 -0.000027838 0.000022999 0.000004461 17 6 0.000031906 0.000003684 -0.000001586 18 6 -0.000042311 -0.000004534 -0.000013926 19 6 -0.034497273 0.020337388 -0.030884477 20 6 0.000087260 -0.000053800 0.000086674 21 6 -0.000077889 0.000054746 -0.000152696 22 6 0.000459276 -0.000216767 -0.000207071 23 6 -0.001132189 0.000665105 -0.001016851 24 6 -0.000084035 -0.000002490 0.000546845 25 6 -0.000145359 0.000077036 -0.000052011 26 6 0.000012083 0.000032688 0.000014105 27 6 -0.000005470 -0.000008793 -0.000004713 28 6 -0.000006169 0.000002151 0.000004161 29 6 -0.000001325 -0.000006559 -0.000003242 30 6 0.000000271 0.000001489 0.000000656 31 6 0.000003020 0.000008601 0.000004728 32 1 -0.000000848 0.000000809 0.000000840 33 1 -0.000004105 0.000007035 0.000006351 34 1 -0.000007945 -0.000007174 0.000013443 35 1 0.000005591 0.000001339 -0.000010908 36 1 0.000002753 -0.000001549 -0.000004180 37 1 -0.000013947 0.000005855 -0.000014191 38 1 -0.000013126 -0.000001376 0.000017906 39 1 0.000015896 -0.000001605 -0.000013524 40 1 -0.000013362 0.000008582 -0.000006237 41 1 -0.000001218 -0.000001629 0.000000989 42 1 0.000001156 0.000001090 0.000000207 43 1 0.000000209 -0.000000206 -0.000000417 44 1 -0.000001598 -0.000002962 -0.000001147 45 1 0.000000352 0.000000542 -0.000000649 46 1 0.000000636 -0.000000575 0.000000741 47 1 -0.000000488 0.000002476 -0.000001729 48 1 0.000000339 -0.000001723 -0.000003984 ------------------------------------------------------------------- Cartesian Forces: Max 0.035454529 RMS 0.006044886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970056 RMS 0.003224482 Search for a local minimum. Step number 64 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 ITU= -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313689 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64693 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95496 -0.00001 0.00000 -0.00001 -0.00001 2.95495 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89659 -0.00000 0.00000 -0.00000 -0.00000 2.89659 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64930 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56261 A2 1.86087 -0.00001 0.00000 -0.00001 -0.00001 1.86086 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26123 -0.00000 0.00000 -0.00000 -0.00000 2.26123 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96347 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A16 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85829 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93054 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86857 0.00000 0.00000 0.00000 0.00000 1.86857 A24 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A25 1.89889 -0.00000 0.00000 -0.00000 -0.00000 1.89889 A26 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A27 1.93611 0.00000 0.00000 0.00000 0.00000 1.93611 A28 1.91468 -0.00001 0.00000 -0.00001 -0.00001 1.91467 A29 1.89030 0.00001 0.00000 0.00001 0.00001 1.89031 A30 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A31 1.91175 -0.00001 0.00000 -0.00000 -0.00000 1.91175 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89458 A33 1.91640 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A34 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89180 A38 1.89421 -0.00000 0.00000 -0.00000 -0.00000 1.89420 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92686 A43 2.11221 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A44 2.24369 -0.00001 0.00000 -0.00001 -0.00001 2.24368 A45 1.99060 -0.00002 0.00000 -0.00002 -0.00002 1.99058 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20930 0.00001 0.00000 0.00001 0.00001 2.20931 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08908 0.00005 0.00000 0.00005 0.00005 2.08912 A50 2.07676 -0.00009 0.00000 -0.00009 -0.00009 2.07668 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A53 2.08024 0.00003 0.00000 0.00003 0.00003 2.08027 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10489 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09233 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A65 2.09785 0.00003 0.00000 0.00003 0.00003 2.09788 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13976 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14477 -0.00001 0.00000 -0.00001 -0.00001 3.14477 D1 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D2 -3.13952 -0.00000 0.00000 -0.00000 -0.00000 -3.13952 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10404 -0.00000 0.00000 -0.00000 -0.00000 -3.10404 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19152 D6 -0.92648 0.00000 0.00000 0.00000 0.00000 -0.92648 D7 -3.03022 0.00000 0.00000 0.00000 0.00000 -3.03022 D8 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D9 3.04871 -0.00001 0.00000 -0.00001 -0.00001 3.04870 D10 -0.01507 0.00000 0.00000 0.00000 0.00000 -0.01507 D11 3.12918 0.00000 0.00000 0.00000 0.00000 3.12919 D12 -3.03893 0.00001 0.00000 0.00001 0.00001 -3.03892 D13 0.10532 0.00001 0.00000 0.00001 0.00001 0.10533 D14 -1.58880 0.00001 0.00000 0.00001 0.00001 -1.58879 D15 2.55419 0.00001 0.00000 0.00001 0.00001 2.55420 D16 0.50194 0.00001 0.00000 0.00001 0.00001 0.50195 D17 1.42433 0.00000 0.00000 0.00000 0.00000 1.42433 D18 -0.71586 0.00000 0.00000 0.00000 0.00000 -0.71586 D19 -2.76811 0.00000 0.00000 0.00000 0.00000 -2.76811 D20 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D25 -3.13397 -0.00000 0.00000 -0.00000 -0.00000 -3.13397 D26 -0.00700 -0.00000 0.00000 -0.00000 -0.00000 -0.00700 D27 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D28 0.01395 0.00000 0.00000 0.00000 0.00000 0.01395 D29 -3.14119 0.00001 0.00000 0.00001 0.00001 -3.14118 D30 0.88113 0.00001 0.00000 0.00001 0.00001 0.88113 D31 3.00756 0.00000 0.00000 0.00000 0.00000 3.00756 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16152 D33 3.01110 0.00001 0.00000 0.00000 0.00000 3.01110 D34 -1.14566 0.00000 0.00000 0.00000 0.00000 -1.14566 D35 0.96845 0.00000 0.00000 0.00000 0.00000 0.96845 D36 -1.17298 0.00000 0.00000 0.00000 0.00000 -1.17298 D37 0.95345 0.00000 0.00000 0.00000 0.00000 0.95345 D38 3.06755 0.00000 0.00000 0.00000 0.00000 3.06756 D39 -1.02077 0.00001 0.00000 0.00001 0.00001 -1.02077 D40 1.09869 0.00001 0.00000 0.00001 0.00001 1.09870 D41 -3.11938 0.00001 0.00000 0.00001 0.00001 -3.11937 D42 3.14042 0.00001 0.00000 0.00001 0.00001 3.14043 D43 -1.02330 0.00001 0.00000 0.00001 0.00001 -1.02330 D44 1.04181 0.00001 0.00000 0.00001 0.00001 1.04182 D45 1.04552 0.00001 0.00000 0.00001 0.00001 1.04552 D46 -3.11821 0.00001 0.00000 0.00001 0.00001 -3.11820 D47 -1.05309 0.00001 0.00000 0.00001 0.00001 -1.05308 D48 -0.05055 0.00002 0.00000 0.00002 0.00002 -0.05054 D49 3.13874 0.00001 0.00000 0.00001 0.00001 3.13875 D50 2.02557 0.00002 0.00000 0.00002 0.00002 2.02558 D51 -1.06832 0.00001 0.00000 0.00001 0.00001 -1.06832 D52 -2.15324 0.00002 0.00000 0.00002 0.00002 -2.15322 D53 1.03606 0.00001 0.00000 0.00001 0.00001 1.03607 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99786 D55 3.09709 -0.00000 0.00000 -0.00000 -0.00000 3.09709 D56 -1.08710 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12095 0.00000 0.00000 0.00000 0.00000 -1.12095 D58 0.97827 0.00000 0.00000 0.00000 0.00000 0.97827 D59 3.07727 0.00000 0.00000 0.00000 0.00000 3.07727 D60 3.08367 0.00000 0.00000 0.00000 0.00000 3.08367 D61 -1.10029 0.00000 0.00000 0.00000 0.00000 -1.10029 D62 0.99871 0.00000 0.00000 0.00000 0.00000 0.99871 D63 2.33345 0.00002 0.00000 0.00002 0.00002 2.33347 D64 -0.80484 0.00002 0.00000 0.00002 0.00002 -0.80482 D65 -1.81810 0.00002 0.00000 0.00002 0.00002 -1.81808 D66 1.32680 0.00001 0.00000 0.00001 0.00001 1.32682 D67 0.27099 0.00001 0.00000 0.00001 0.00001 0.27100 D68 -2.86730 0.00001 0.00000 0.00001 0.00001 -2.86729 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 -3.14123 -0.00001 0.00000 -0.00001 -0.00001 -3.14124 D71 3.09542 0.00000 0.00000 0.00000 0.00000 3.09542 D72 -0.03147 -0.00001 0.00000 -0.00001 -0.00001 -0.03147 D73 2.84440 0.00000 0.00000 0.00000 0.00000 2.84441 D74 -0.29699 0.00001 0.00000 0.00001 0.00001 -0.29698 D75 -0.31260 0.00001 0.00000 0.00001 0.00001 -0.31258 D76 2.82919 0.00002 0.00000 0.00002 0.00002 2.82921 D77 3.12806 0.00001 0.00000 0.00001 0.00001 3.12806 D78 -0.03762 0.00001 0.00000 0.00001 0.00001 -0.03762 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10377 D81 -3.13131 -0.00001 0.00000 -0.00001 -0.00001 -3.13132 D82 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00368 D83 0.01048 -0.00000 0.00000 -0.00000 -0.00000 0.01048 D84 -3.13771 0.00000 0.00000 0.00000 0.00000 -3.13771 D85 0.00692 0.00000 0.00000 0.00000 0.00000 0.00693 D86 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D87 -3.11078 0.00000 0.00000 0.00000 0.00000 -3.11078 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14145 -0.00001 0.00000 -0.00001 -0.00001 3.14144 D90 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D91 0.01106 -0.00000 0.00000 -0.00000 -0.00000 0.01106 D92 -3.12712 -0.00000 0.00000 -0.00000 -0.00000 -3.12712 D93 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13730 -0.00000 0.00000 -0.00000 -0.00000 3.13730 D97 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D98 -3.13541 -0.00000 0.00000 -0.00000 -0.00000 -3.13541 D99 3.13890 0.00001 0.00000 0.00001 0.00001 3.13891 D100 0.00398 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D101 -3.09712 -0.00001 0.00000 -0.00001 -0.00001 -3.09713 D102 0.02956 -0.00001 0.00000 -0.00000 -0.00000 0.02955 D103 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D104 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D105 -0.03551 0.00001 0.00000 0.00001 0.00001 -0.03550 D106 3.09427 0.00001 0.00000 0.00001 0.00001 3.09428 D107 -3.13070 -0.00000 0.00000 -0.00000 -0.00000 -3.13070 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D112 -3.12425 -0.00000 0.00000 -0.00000 -0.00000 -3.12425 D113 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D114 -0.00137 -0.00000 0.00000 -0.00000 -0.00000 -0.00137 D115 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D117 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D120 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D121 3.13128 0.00000 0.00000 0.00000 0.00000 3.13128 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01010 0.00000 0.00000 0.00000 0.00000 -0.01010 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033061 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.119416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996477 7.966118 6.678357 2 9 0 -2.065433 10.760501 2.809236 3 9 0 2.432347 9.546961 0.022237 4 8 0 1.047363 8.401288 4.457432 5 7 0 1.086211 11.118679 5.116493 6 7 0 2.047916 10.819652 6.013520 7 7 0 2.792257 12.359929 4.528716 8 7 0 -0.522204 7.364583 6.468935 9 7 0 3.814813 4.323851 11.956791 10 6 0 3.044698 11.591944 5.619738 11 6 0 1.551171 12.027453 4.235964 12 6 0 -0.158301 10.397909 5.117745 13 6 0 -0.094159 9.162542 4.175704 14 6 0 -1.385833 8.298689 4.350248 15 6 0 -1.352574 7.072131 3.431581 16 6 0 -1.511140 7.858730 5.780309 17 6 0 -2.201347 7.299691 8.045936 18 6 0 -0.884239 7.048871 7.757962 19 6 0 3.017598 4.793820 11.242933 20 6 0 0.116717 6.480811 8.667453 21 6 0 -0.082656 6.469491 10.055110 22 6 0 0.863420 5.915508 10.902688 23 6 0 2.038837 5.366293 10.371122 24 6 0 2.253419 5.383487 8.986563 25 6 0 1.298884 5.936733 8.146626 26 6 0 0.035823 9.647005 2.740731 27 6 0 1.182084 9.354062 2.002678 28 6 0 1.319990 9.842849 0.710960 29 6 0 0.346158 10.629611 0.110670 30 6 0 -0.802533 10.929511 0.837002 31 6 0 -0.937177 10.437638 2.125993 32 1 0 3.989220 11.606014 6.145579 33 1 0 0.956192 12.408207 3.417730 34 1 0 0.910611 8.009685 5.339667 35 1 0 -2.250893 8.919684 4.100103 36 1 0 -2.739096 7.105688 8.963175 37 1 0 -0.975997 6.917969 10.479461 38 1 0 0.708149 5.911848 11.976826 39 1 0 3.166671 4.960730 8.580126 40 1 0 1.456902 5.947710 7.073461 41 1 0 1.965440 8.755787 2.451329 42 1 0 0.491259 10.996330 -0.899759 43 1 0 -1.596238 11.539782 0.418754 44 1 0 -0.968650 11.066041 4.820617 45 1 0 -0.327344 10.073925 6.146438 46 1 0 -0.458705 6.479672 3.637715 47 1 0 -2.235284 6.446167 3.587906 48 1 0 -1.327228 7.381430 2.383395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862665 0.000000 3 F 8.733564 5.428634 0.000000 4 O 4.634062 4.239332 4.785572 0.000000 5 N 5.389471 3.922319 5.498530 2.796441 0.000000 6 N 5.833572 5.214458 6.137019 3.044832 1.348685 7 N 7.578652 5.395547 5.324536 4.326728 2.190154 8 N 2.554942 5.225630 7.419708 2.753987 4.302247 9 N 9.355300 12.636673 13.100598 8.973553 10.020210 10 C 7.124822 5.890980 5.990739 3.939618 2.076754 11 C 6.568168 4.089077 4.968381 3.667689 1.348106 12 C 4.050230 3.016262 5.779254 2.424074 1.438166 13 C 4.014742 2.882122 4.876710 1.400697 2.470795 14 C 2.850415 2.982800 5.904944 2.437716 3.827594 15 C 3.747423 3.807828 5.663395 2.928947 5.016089 16 C 1.739037 4.189844 7.180294 2.930924 4.220681 17 C 1.716575 6.278432 9.534207 4.964373 5.828752 18 C 2.543313 6.297722 8.779616 4.056306 5.236732 19 C 8.189501 11.513719 12.199955 7.933390 9.014840 20 C 3.981786 7.576030 9.460613 4.720023 5.921068 21 C 4.704542 8.651408 10.791414 6.028498 6.882669 22 C 6.078551 9.877049 11.577271 6.910446 7.784771 23 C 6.763874 10.155030 11.168360 6.720561 7.849112 24 C 6.289611 9.258733 9.885630 5.574471 7.016569 25 C 4.972359 7.941984 8.962377 4.443810 6.006621 26 C 5.246439 2.379042 3.625403 2.349912 2.985530 27 C 6.422518 3.629734 2.350003 2.636616 3.580351 28 C 7.600252 4.087289 1.341353 4.023491 4.592507 29 C 7.835937 3.621486 2.352049 4.934719 5.083811 30 C 6.907715 2.348018 3.611057 4.787645 4.681579 31 C 5.574329 1.357948 4.070969 3.677055 3.674372 32 H 7.895103 6.964545 6.645214 4.666329 3.118328 33 H 6.781404 3.495056 4.679223 4.140615 2.136723 34 H 4.130293 4.777751 5.740554 0.974881 3.121936 35 H 2.848259 2.255956 6.241411 3.357814 4.123699 36 H 2.454991 7.189050 10.613389 6.026407 6.747891 37 H 4.430502 8.647790 11.308490 6.523731 7.117590 38 H 6.783661 10.735310 12.613450 7.928030 8.620799 39 H 7.115721 9.711613 9.737054 5.772825 7.365147 40 H 4.905370 7.331672 7.976583 3.609900 5.541304 41 H 6.565970 4.516073 2.597008 2.234498 3.668706 42 H 8.875490 4.510979 2.592020 5.978544 6.046836 43 H 7.342641 2.557700 4.511990 5.757577 5.426013 44 H 4.144008 2.311263 6.074441 3.361119 2.076721 45 H 3.442391 3.824821 6.737910 2.745957 2.037262 46 H 4.230285 4.646875 5.553209 2.575419 5.108222 47 H 3.527116 4.387328 6.641965 3.918462 5.933066 48 H 4.644884 3.484883 4.939534 3.313672 5.221258 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330176 6.301078 0.000000 9 N 8.979967 10.990926 7.627078 0.000000 10 C 1.321012 1.357886 5.595937 9.673494 0.000000 11 C 2.205730 1.317777 5.570225 11.139152 2.082095 12 C 2.418196 3.591973 3.340540 9.972580 3.454984 13 C 3.272929 4.321955 2.945299 9.961842 4.223701 14 C 4.573003 5.829404 2.471283 10.035215 5.664516 15 C 5.680991 6.807653 3.162366 10.340896 6.674784 16 C 4.635550 6.351890 1.302451 8.888760 5.892226 17 C 5.880228 7.931767 2.304488 7.768177 7.199366 18 C 5.085214 7.221633 1.375622 6.865637 6.375583 19 C 8.037268 10.118176 6.475344 1.168766 8.822445 20 C 5.440444 7.671485 2.454130 5.398901 6.632143 21 C 6.308540 8.573413 3.722236 4.838431 7.462733 22 C 7.025497 9.267064 4.865998 3.514999 8.055399 23 C 6.980537 9.143975 5.077318 2.599061 7.895957 24 C 6.199444 8.296595 4.238782 3.518953 7.106797 25 C 5.380900 7.521760 2.858281 4.842379 6.435405 26 C 4.016811 4.260843 4.406853 11.293914 4.596173 27 C 4.357118 4.243674 5.177845 11.459435 4.643336 28 C 5.440695 4.804011 6.533740 12.773104 5.489085 29 C 6.146197 5.338215 7.200138 13.860907 6.209511 30 C 5.910454 5.347650 6.671280 13.733329 6.173699 31 C 4.916257 4.834972 5.336386 12.514167 5.421624 32 H 2.098682 2.148337 6.200584 9.318288 1.081124 33 H 3.233187 2.146568 6.077306 12.101408 3.142767 34 H 3.105391 4.808623 1.935036 8.112095 4.179156 35 H 5.074525 6.119833 3.319348 10.938099 6.123197 36 H 6.738655 8.824247 3.347069 7.723604 8.047194 37 H 6.656711 8.900900 4.060753 5.644803 7.850410 38 H 7.838528 10.069538 5.827613 3.489054 8.839430 39 H 6.493539 8.444066 4.882974 3.496794 7.263042 40 H 5.020815 7.026767 2.507955 5.660704 6.040843 41 H 4.117711 4.241345 4.925950 10.649696 4.387186 42 H 7.088570 6.051639 8.277339 14.861320 7.026994 43 H 6.715643 6.068222 7.429033 14.644980 6.970742 44 H 3.253213 3.987953 4.076403 10.920788 4.125789 45 H 2.493118 4.192225 2.735417 9.164115 3.735300 46 H 5.546442 6.777909 2.966969 9.597788 6.506732 47 H 6.584586 7.818815 3.475407 10.542586 7.647585 48 H 6.032476 6.808671 4.164131 11.288901 6.878668 11 12 13 14 15 11 C 0.000000 12 C 2.520962 0.000000 13 C 3.304309 1.554891 0.000000 14 C 4.747920 2.550022 1.563691 0.000000 15 C 5.799482 3.915384 2.550911 1.532807 0.000000 16 C 5.398241 2.952388 2.506495 1.501446 2.482016 17 C 7.137858 4.727293 4.784261 3.914227 4.697284 18 C 6.566732 4.325944 4.233723 3.664172 4.351719 19 C 10.177104 8.888761 8.872118 8.898506 9.236142 20 C 7.242996 5.293365 5.235643 4.919410 5.470177 21 C 8.211138 6.309973 6.466844 6.131043 6.771042 22 C 9.070505 7.389275 7.530770 7.326196 7.878188 23 C 9.069125 7.598851 7.572607 7.521850 7.910043 24 C 8.197782 6.777062 6.552614 6.575559 6.834657 25 C 7.242499 5.585660 5.302324 5.215269 5.527297 26 C 3.193516 2.500348 1.520114 2.535667 3.005810 27 C 3.502972 3.548224 2.527354 3.635808 3.697765 28 C 4.153504 4.681153 3.803563 4.790650 4.713943 29 C 4.519300 5.037754 4.344038 5.138775 5.154590 30 C 4.277657 4.361468 3.843294 4.427682 4.681215 31 C 3.629238 3.091732 2.556925 3.118286 3.633697 32 H 3.125431 4.440483 5.150237 6.561464 7.513764 33 H 1.080964 2.858924 3.494582 4.821080 5.814146 34 H 4.215559 2.625916 1.921835 2.517166 3.105125 35 H 4.912472 2.756753 2.171681 1.093864 2.160405 36 H 8.060812 5.682126 5.843477 4.953147 5.702815 37 H 8.454268 6.444114 6.749304 6.296158 7.059617 38 H 9.901124 8.241509 8.489300 8.261141 8.866456 39 H 8.451045 7.253029 6.905590 7.054015 7.168620 40 H 6.709959 5.122301 4.597601 4.585207 4.735058 41 H 3.749712 3.783730 2.716775 3.878900 3.847702 42 H 5.344369 6.081972 5.428242 6.193813 6.128586 43 H 4.971429 5.045003 4.692780 5.099570 5.394109 44 H 2.759644 1.091491 2.191793 2.837874 4.245955 45 H 3.315872 1.091674 2.183755 2.738277 4.175202 46 H 5.930883 4.199203 2.760456 2.162427 1.092018 47 H 6.775542 4.719166 3.508363 2.175906 1.093364 48 H 5.770851 4.235824 2.811617 2.171016 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433511 0.000000 18 C 2.227103 1.371355 0.000000 19 C 7.729385 6.613438 5.696894 0.000000 20 C 3.589454 2.535797 1.466894 4.230147 0.000000 21 C 4.716405 3.035599 2.501021 3.718920 1.401952 22 C 5.971047 4.412458 3.772018 2.452434 2.423511 23 C 6.315864 5.208040 4.266620 1.430298 2.799854 24 C 5.529809 4.939793 3.758704 2.454156 2.423107 25 C 4.146054 3.757581 2.480713 3.721201 1.401714 26 C 3.850981 6.217718 5.724459 10.233857 6.719923 27 C 4.874420 7.224197 6.535051 10.466481 7.335517 28 C 6.135987 8.524632 7.894630 11.802416 8.721064 29 C 6.578157 8.974776 8.533267 12.849915 9.512293 30 C 5.862433 8.191521 7.935096 12.669787 9.052730 31 C 4.509349 6.818399 6.573099 11.428540 7.717375 32 H 6.665547 7.776818 6.864250 8.563472 6.901002 33 H 5.689222 7.582037 7.137737 11.111349 7.962307 34 H 2.466136 4.184766 3.161139 7.044837 3.747251 35 H 2.120367 4.265728 4.329853 9.787736 5.693362 36 H 3.493649 1.080804 2.212750 6.609202 2.938297 37 H 4.822182 2.751225 2.726190 4.587341 2.160672 38 H 6.863848 5.083617 4.650519 2.668734 3.409612 39 H 6.174082 5.879772 4.631000 2.672194 3.408885 40 H 3.759456 4.019495 2.676198 4.599101 2.149675 41 H 4.896267 7.126146 6.260558 9.700335 6.872663 42 H 7.647055 10.046926 9.614081 13.867172 10.585922 43 H 6.504127 8.747483 8.633610 13.563124 9.826925 44 H 3.391482 5.109562 4.977226 9.822274 6.082804 45 H 2.538210 3.849202 3.472476 8.064887 4.411708 46 H 2.756833 4.810577 4.181089 8.530305 5.062546 47 H 2.706723 4.539129 4.424697 9.429871 5.597760 48 H 3.435210 5.730196 5.403037 10.201208 6.510413 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788986 2.426247 1.401194 0.000000 25 C 2.415532 2.790332 2.412740 1.386619 0.000000 26 C 7.975636 9.012576 8.975491 7.880719 6.677211 27 C 8.646501 9.546485 9.309521 8.104806 7.031350 28 C 10.032951 10.931778 10.671224 9.446841 8.399246 29 C 10.788066 11.788043 11.655237 10.485272 9.354538 30 C 10.265648 11.368098 11.398343 10.320493 9.098044 31 C 8.907710 10.036044 10.127061 9.098998 7.842585 32 H 7.632069 8.048762 7.784172 7.057198 6.586565 33 H 8.966737 9.909003 9.955417 9.057670 8.022461 34 H 5.059069 5.944326 5.794477 4.690406 3.510970 35 H 6.794617 8.062207 8.387733 7.528015 6.154127 36 H 2.941725 4.261028 5.276026 5.281262 4.282347 37 H 1.085940 2.137172 3.392442 3.874598 3.402944 38 H 2.151588 1.085309 2.155608 3.407154 3.875567 39 H 3.874282 3.407471 2.155031 1.085332 2.151542 40 H 3.395986 3.875078 3.398715 2.147731 1.084792 41 H 8.199959 8.983712 8.614939 7.359662 6.389661 42 H 11.867215 12.854999 12.693505 11.504285 10.396579 43 H 10.993550 12.148879 12.262764 11.230636 9.974764 44 H 7.022334 8.177778 8.505305 7.747790 6.520265 45 H 5.322549 6.429017 6.753411 6.060268 4.874600 46 H 6.428411 7.405817 7.267468 6.096508 4.869721 47 H 6.816090 7.961759 8.089886 7.100933 5.790665 48 H 7.825331 8.917747 8.899155 7.772686 6.496034 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409857 1.387972 0.000000 29 C 2.824720 2.430121 1.388413 0.000000 30 C 2.443736 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383403 2.729633 2.396942 1.386206 32 H 5.573155 5.487707 6.306237 7.116557 7.183282 33 H 2.988251 3.373603 3.747000 3.804233 3.455403 34 H 3.193828 3.607845 4.995299 5.875800 5.633315 35 H 2.757890 4.046382 5.008965 5.058072 4.096948 36 H 7.271676 8.299359 9.595170 10.015172 9.187306 37 H 8.267972 9.080073 10.452277 11.092168 10.445075 38 H 9.985433 10.562059 11.947672 12.774740 12.310759 39 H 8.115536 8.154924 9.442939 10.574648 10.551630 40 H 5.871695 6.114867 7.461386 8.463711 8.295590 41 H 2.145098 1.082991 2.151092 3.407635 3.872054 42 H 3.909126 3.405645 2.147493 1.084668 2.166725 43 H 3.411423 3.873662 3.386643 2.167078 1.085048 44 H 2.710822 3.936662 4.860386 4.909459 3.989414 45 H 3.451521 4.468482 5.684324 6.098597 5.398884 46 H 3.328833 3.691565 4.800064 5.505437 5.269087 47 H 4.015095 4.758907 5.696862 6.021313 5.451662 48 H 2.668037 3.214477 3.982886 4.303042 3.905831 31 32 33 34 35 31 C 0.000000 32 H 6.464639 0.000000 33 H 3.022676 4.157395 0.000000 34 H 4.431363 4.802178 4.800303 0.000000 35 H 2.815518 7.095023 4.787569 3.515640 0.000000 36 H 7.816384 8.570999 8.516092 5.221818 5.213291 37 H 9.064767 8.087872 9.151181 5.582886 6.806500 38 H 10.964889 8.785920 10.748131 6.963749 8.935646 39 H 9.407121 7.124845 9.327458 4.988638 8.068081 40 H 7.097078 6.268174 7.439966 2.748858 5.605465 41 H 3.370409 5.085957 3.910586 3.164147 4.530208 42 H 3.392306 7.889501 4.566209 6.930103 6.068811 43 H 2.136293 7.999890 4.032731 6.554484 4.565722 44 H 2.767106 5.160191 2.733957 3.625237 2.601948 45 H 4.082666 4.580396 3.813422 2.538602 3.036412 46 H 4.263770 7.235523 6.099004 2.666946 3.062581 47 H 4.444560 8.479985 6.764643 3.925545 2.526039 48 H 3.091731 7.763102 5.617147 3.760607 2.483238 36 37 38 39 40 36 H 0.000000 37 H 2.332998 0.000000 38 H 4.731896 2.467940 0.000000 39 H 6.294891 4.959835 4.299597 0.000000 40 H 4.745348 4.296654 4.960333 2.483441 0.000000 41 H 8.201196 8.745315 10.020172 7.308048 5.432128 42 H 11.083761 12.176720 13.845773 11.552251 9.486478 43 H 9.694042 11.088899 13.060355 11.514219 9.212929 44 H 5.998305 7.016343 8.977120 8.277053 6.095565 45 H 4.749840 5.399619 7.237993 6.654002 4.590049 46 H 5.826886 6.875259 8.439475 6.314899 3.969494 47 H 5.438962 7.021534 8.906361 7.503992 5.101940 48 H 6.735200 8.116924 9.916469 8.028349 5.639473 41 42 43 44 45 41 H 0.000000 42 H 4.292206 0.000000 43 H 4.956566 2.528133 0.000000 44 H 4.422633 5.904142 4.471543 0.000000 45 H 4.544027 7.153309 6.046917 1.775773 0.000000 46 H 3.530536 6.472349 6.104131 4.763830 4.385156 47 H 4.926686 6.948176 6.032978 4.946430 4.831868 48 H 3.568632 5.210901 4.606959 4.432266 4.733898 46 47 48 46 H 0.000000 47 H 1.777593 0.000000 48 H 1.772236 1.774860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343187 0.0739860 0.0660867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9840901029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9297230451 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000251 0.000372 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245551 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003723 -0.000019041 0.000001688 2 9 -0.000001208 -0.000001806 0.000000295 3 9 -0.000001776 -0.000000813 0.000000832 4 8 0.000003770 -0.000000095 -0.000001741 5 7 -0.000013136 0.000017841 0.000014142 6 7 0.000001866 -0.000003456 -0.000001900 7 7 -0.000001472 -0.000003015 -0.000001760 8 7 0.000002126 -0.000001551 -0.000001199 9 7 -0.009850371 0.005806285 -0.008817934 10 6 -0.000000202 -0.000000154 0.000000869 11 6 0.000003558 -0.000005758 -0.000006046 12 6 0.000000161 -0.000013096 -0.000002764 13 6 0.000002175 -0.000020720 -0.000003433 14 6 0.000006101 -0.000002502 -0.000003147 15 6 -0.000004345 -0.000009021 0.000008579 16 6 0.000004169 0.000014475 0.000004970 17 6 -0.000003333 0.000016108 0.000005570 18 6 0.000010812 -0.000017394 -0.000006077 19 6 0.009585898 -0.005646022 0.008582259 20 6 -0.000031468 0.000009628 -0.000020462 21 6 0.000020363 -0.000017646 0.000041443 22 6 -0.000128393 0.000060483 0.000057504 23 6 0.000313595 -0.000186285 0.000282745 24 6 0.000026099 0.000006135 -0.000151212 25 6 0.000041959 -0.000016861 0.000015150 26 6 0.000008946 0.000032097 0.000010869 27 6 -0.000004258 -0.000010913 -0.000003200 28 6 0.000002506 0.000000087 -0.000000733 29 6 -0.000003159 -0.000005816 -0.000002389 30 6 0.000001280 0.000000932 0.000000291 31 6 0.000005625 0.000008336 0.000002891 32 1 -0.000001094 0.000000807 0.000000943 33 1 -0.000003903 0.000007584 0.000006044 34 1 0.000001244 0.000003736 -0.000003044 35 1 0.000005180 0.000002994 -0.000010620 36 1 -0.000001887 -0.000000149 -0.000000194 37 1 0.000002133 -0.000004715 0.000003725 38 1 -0.000000064 -0.000005103 -0.000005511 39 1 -0.000002339 0.000004724 0.000004527 40 1 0.000005689 -0.000000608 0.000002264 41 1 -0.000000146 -0.000001148 -0.000000641 42 1 0.000001145 0.000001030 0.000000521 43 1 0.000000398 -0.000000246 -0.000000259 44 1 -0.000002280 -0.000003320 -0.000001598 45 1 0.000001531 0.000003529 0.000001575 46 1 0.000000780 -0.000000453 -0.000000446 47 1 -0.000000703 0.000000977 -0.000003575 48 1 0.000000152 -0.000000085 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.009850371 RMS 0.001679518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439358 RMS 0.000895901 Search for a local minimum. Step number 65 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 ITU= 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314425 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64693 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95495 0.00000 0.00000 0.00000 0.00000 2.95495 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89659 0.00000 0.00000 0.00000 0.00000 2.89659 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64930 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56261 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86086 -0.00000 0.00000 -0.00000 -0.00000 1.86086 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26123 0.00000 0.00000 0.00000 0.00000 2.26123 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91287 A17 1.85829 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93054 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92150 -0.00000 0.00000 -0.00001 -0.00001 1.92149 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86857 0.00000 0.00000 0.00000 0.00000 1.86857 A24 1.91475 0.00000 0.00000 0.00001 0.00001 1.91476 A25 1.89889 0.00000 0.00000 0.00001 0.00001 1.89890 A26 1.93058 -0.00000 0.00000 -0.00002 -0.00002 1.93056 A27 1.93611 0.00000 0.00000 0.00000 0.00000 1.93612 A28 1.91467 0.00000 0.00000 0.00001 0.00001 1.91468 A29 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A30 1.91577 -0.00000 0.00000 -0.00001 -0.00001 1.91576 A31 1.91175 -0.00000 0.00000 -0.00001 -0.00001 1.91174 A32 1.89458 0.00000 0.00000 0.00000 0.00000 1.89459 A33 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89180 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89420 -0.00000 0.00000 -0.00000 -0.00000 1.89420 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15482 0.00000 0.00000 0.00000 0.00000 2.15482 A42 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11220 0.00000 0.00000 0.00000 0.00000 2.11221 A44 2.24368 0.00000 0.00000 0.00001 0.00001 2.24370 A45 1.99058 0.00001 0.00000 0.00002 0.00002 1.99060 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20931 -0.00000 0.00000 -0.00001 -0.00001 2.20930 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08912 -0.00001 0.00000 -0.00004 -0.00004 2.08908 A50 2.07668 0.00002 0.00000 0.00008 0.00008 2.07676 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09490 0.00000 0.00000 0.00001 0.00001 2.09491 A53 2.08027 -0.00001 0.00000 -0.00003 -0.00003 2.08024 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09233 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08765 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07888 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09788 -0.00001 0.00000 -0.00003 -0.00003 2.09785 A66 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13976 A85 3.14477 0.00000 0.00000 0.00001 0.00001 3.14477 D1 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00093 D2 -3.13952 -0.00000 0.00000 -0.00001 -0.00001 -3.13953 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10404 -0.00000 0.00000 -0.00001 -0.00001 -3.10406 D5 1.19152 -0.00000 0.00000 -0.00001 -0.00001 1.19152 D6 -0.92648 -0.00000 0.00000 -0.00001 -0.00001 -0.92649 D7 -3.03022 0.00000 0.00000 0.00000 0.00000 -3.03022 D8 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01225 D9 3.04870 -0.00001 0.00000 -0.00002 -0.00002 3.04868 D10 -0.01507 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12919 0.00000 0.00000 0.00001 0.00001 3.12920 D12 -3.03892 0.00001 0.00000 0.00002 0.00002 -3.03890 D13 0.10533 0.00001 0.00000 0.00003 0.00003 0.10536 D14 -1.58879 0.00001 0.00000 0.00003 0.00003 -1.58876 D15 2.55420 0.00001 0.00000 0.00002 0.00002 2.55423 D16 0.50195 0.00001 0.00000 0.00003 0.00003 0.50198 D17 1.42433 0.00000 0.00000 0.00001 0.00001 1.42434 D18 -0.71586 0.00000 0.00000 0.00000 0.00000 -0.71586 D19 -2.76811 0.00000 0.00000 0.00000 0.00000 -2.76811 D20 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D25 -3.13397 -0.00000 0.00000 -0.00001 -0.00001 -3.13398 D26 -0.00700 -0.00000 0.00000 -0.00001 -0.00001 -0.00701 D27 3.13157 0.00000 0.00000 0.00001 0.00001 3.13158 D28 0.01395 0.00000 0.00000 0.00001 0.00001 0.01396 D29 -3.14118 0.00001 0.00000 0.00003 0.00003 -3.14115 D30 0.88113 0.00000 0.00000 0.00001 0.00001 0.88114 D31 3.00756 0.00000 0.00000 0.00001 0.00001 3.00757 D32 -1.16152 -0.00000 0.00000 -0.00000 -0.00000 -1.16152 D33 3.01110 0.00000 0.00000 0.00001 0.00001 3.01111 D34 -1.14566 0.00000 0.00000 0.00001 0.00001 -1.14565 D35 0.96845 0.00000 0.00000 0.00000 0.00000 0.96846 D36 -1.17298 0.00000 0.00000 0.00001 0.00001 -1.17297 D37 0.95345 0.00000 0.00000 0.00001 0.00001 0.95346 D38 3.06756 0.00000 0.00000 0.00000 0.00000 3.06756 D39 -1.02077 0.00001 0.00000 0.00003 0.00003 -1.02074 D40 1.09870 0.00001 0.00000 0.00002 0.00002 1.09872 D41 -3.11937 0.00001 0.00000 0.00004 0.00004 -3.11933 D42 3.14043 0.00001 0.00000 0.00003 0.00003 3.14046 D43 -1.02330 0.00001 0.00000 0.00003 0.00003 -1.02327 D44 1.04182 0.00001 0.00000 0.00004 0.00004 1.04186 D45 1.04552 0.00001 0.00000 0.00003 0.00003 1.04555 D46 -3.11820 0.00001 0.00000 0.00002 0.00002 -3.11818 D47 -1.05308 0.00001 0.00000 0.00003 0.00003 -1.05305 D48 -0.05054 0.00002 0.00000 0.00006 0.00006 -0.05048 D49 3.13875 0.00001 0.00000 0.00003 0.00003 3.13877 D50 2.02558 0.00002 0.00000 0.00006 0.00006 2.02564 D51 -1.06832 0.00001 0.00000 0.00003 0.00003 -1.06829 D52 -2.15322 0.00002 0.00000 0.00006 0.00006 -2.15316 D53 1.03607 0.00001 0.00000 0.00003 0.00003 1.03610 D54 0.99786 0.00000 0.00000 0.00000 0.00000 0.99787 D55 3.09709 0.00000 0.00000 0.00001 0.00001 3.09710 D56 -1.08710 0.00000 0.00000 0.00000 0.00000 -1.08710 D57 -1.12095 -0.00000 0.00000 -0.00001 -0.00001 -1.12095 D58 0.97827 -0.00000 0.00000 -0.00000 -0.00000 0.97827 D59 3.07727 -0.00000 0.00000 -0.00001 -0.00001 3.07726 D60 3.08367 0.00000 0.00000 0.00000 0.00000 3.08368 D61 -1.10029 0.00000 0.00000 0.00001 0.00001 -1.10028 D62 0.99871 0.00000 0.00000 0.00000 0.00000 0.99871 D63 2.33347 0.00002 0.00000 0.00006 0.00006 2.33353 D64 -0.80482 0.00001 0.00000 0.00004 0.00004 -0.80478 D65 -1.81808 0.00002 0.00000 0.00006 0.00006 -1.81802 D66 1.32682 0.00001 0.00000 0.00005 0.00005 1.32686 D67 0.27100 0.00001 0.00000 0.00005 0.00005 0.27105 D68 -2.86729 0.00001 0.00000 0.00003 0.00003 -2.86726 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 -3.14124 -0.00001 0.00000 -0.00003 -0.00003 -3.14127 D71 3.09542 0.00000 0.00000 0.00001 0.00001 3.09543 D72 -0.03147 -0.00000 0.00000 -0.00002 -0.00002 -0.03149 D73 2.84441 0.00001 0.00000 0.00003 0.00003 2.84444 D74 -0.29698 0.00002 0.00000 0.00006 0.00006 -0.29692 D75 -0.31258 0.00002 0.00000 0.00006 0.00006 -0.31252 D76 2.82921 0.00002 0.00000 0.00009 0.00009 2.82930 D77 3.12806 0.00001 0.00000 0.00002 0.00002 3.12808 D78 -0.03762 0.00001 0.00000 0.00002 0.00002 -0.03759 D79 -0.01373 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10377 -0.00000 0.00000 -0.00000 -0.00000 3.10377 D81 -3.13132 -0.00001 0.00000 -0.00003 -0.00003 -3.13135 D82 0.00368 -0.00000 0.00000 -0.00001 -0.00001 0.00367 D83 0.01048 -0.00000 0.00000 -0.00001 -0.00001 0.01046 D84 -3.13771 0.00000 0.00000 0.00001 0.00001 -3.13770 D85 0.00693 0.00000 0.00000 0.00001 0.00001 0.00694 D86 3.13720 0.00000 0.00000 0.00001 0.00001 3.13721 D87 -3.11078 0.00000 0.00000 0.00001 0.00001 -3.11077 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14144 -0.00000 0.00000 -0.00002 -0.00002 3.14143 D90 0.00327 -0.00000 0.00000 -0.00001 -0.00001 0.00326 D91 0.01106 -0.00000 0.00000 -0.00001 -0.00001 0.01104 D92 -3.12712 -0.00000 0.00000 -0.00000 -0.00000 -3.12712 D93 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13730 -0.00000 0.00000 -0.00001 -0.00001 3.13729 D97 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D98 -3.13541 -0.00000 0.00000 -0.00001 -0.00001 -3.13542 D99 3.13891 0.00000 0.00000 0.00002 0.00002 3.13893 D100 0.00398 -0.00000 0.00000 -0.00001 -0.00001 0.00397 D101 -3.09713 -0.00001 0.00000 -0.00004 -0.00004 -3.09716 D102 0.02955 -0.00000 0.00000 -0.00002 -0.00002 0.02954 D103 -0.00083 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D104 3.12585 0.00000 0.00000 0.00001 0.00001 3.12586 D105 -0.03550 0.00001 0.00000 0.00002 0.00002 -0.03548 D106 3.09428 0.00001 0.00000 0.00003 0.00003 3.09431 D107 -3.13070 -0.00000 0.00000 -0.00001 -0.00001 -3.13071 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14133 0.00000 0.00000 0.00001 0.00001 3.14135 D110 0.00226 0.00000 0.00000 0.00001 0.00001 0.00226 D111 0.01482 -0.00000 0.00000 -0.00001 -0.00001 0.01482 D112 -3.12425 -0.00000 0.00000 -0.00001 -0.00001 -3.12427 D113 -3.14094 -0.00000 0.00000 -0.00001 -0.00001 -3.14094 D114 -0.00137 -0.00000 0.00000 -0.00001 -0.00001 -0.00138 D115 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00009 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D120 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D121 3.13128 0.00000 0.00000 0.00002 0.00002 3.13130 D122 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D123 -0.01010 0.00000 0.00000 0.00001 0.00001 -0.01010 D124 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032891 0.000006 NO RMS Displacement 0.003144 0.000004 NO Predicted change in Energy=-9.225843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995975 7.965553 6.678900 2 9 0 -2.065297 10.760249 2.809944 3 9 0 2.432113 9.546802 0.022311 4 8 0 1.047743 8.401061 4.457689 5 7 0 1.086528 11.118420 5.116854 6 7 0 2.048351 10.819370 6.013750 7 7 0 2.792463 12.359752 4.528940 8 7 0 -0.521649 7.364260 6.469340 9 7 0 3.797407 4.334996 11.940360 10 6 0 3.045062 11.591713 5.619889 11 6 0 1.551354 12.027260 4.236320 12 6 0 -0.157947 10.397595 5.118204 13 6 0 -0.093844 9.162272 4.176102 14 6 0 -1.385465 8.298351 4.350725 15 6 0 -1.352219 7.071811 3.432030 16 6 0 -1.510657 7.858339 5.780780 17 6 0 -2.200739 7.299161 8.046418 18 6 0 -0.883612 7.048480 7.758368 19 6 0 3.018152 4.794219 11.242691 20 6 0 0.117423 6.480531 8.667790 21 6 0 -0.081976 6.469143 10.055517 22 6 0 0.864102 5.915328 10.903076 23 6 0 2.039759 5.366269 10.371358 24 6 0 2.254364 5.383549 8.986600 25 6 0 1.299709 5.936655 8.146830 26 6 0 0.035965 9.646790 2.741133 27 6 0 1.182132 9.353872 2.002922 28 6 0 1.319855 9.842677 0.711192 29 6 0 0.345931 10.629437 0.111047 30 6 0 -0.802661 10.929319 0.837541 31 6 0 -0.937126 10.437422 2.126542 32 1 0 3.989648 11.605780 6.145613 33 1 0 0.956261 12.408052 3.418185 34 1 0 0.911095 8.009424 5.339916 35 1 0 -2.250576 8.919307 4.100652 36 1 0 -2.738432 7.105087 8.963676 37 1 0 -0.975389 6.917464 10.479873 38 1 0 0.708840 5.911598 11.977206 39 1 0 3.167668 4.960980 8.580110 40 1 0 1.457667 5.947732 7.073660 41 1 0 1.965550 8.755588 2.451454 42 1 0 0.490889 10.996170 -0.899397 43 1 0 -1.596431 11.539587 0.419410 44 1 0 -0.968360 11.065702 4.821194 45 1 0 -0.326865 10.073558 6.146902 46 1 0 -0.458310 6.479385 3.638084 47 1 0 -2.234893 6.445808 3.588403 48 1 0 -1.326964 7.381136 2.383850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862643 0.000000 3 F 8.733536 5.428632 0.000000 4 O 4.634123 4.239322 4.785580 0.000000 5 N 5.389563 3.922260 5.498631 2.796434 0.000000 6 N 5.833688 5.214400 6.137104 3.044792 1.348687 7 N 7.578741 5.395479 5.324683 4.326703 2.190151 8 N 2.554947 5.225588 7.419729 2.754031 4.302228 9 N 9.328127 12.610300 13.079253 8.948961 9.996196 10 C 7.124932 5.890916 5.990846 3.939575 2.076753 11 C 6.568246 4.089013 4.968529 3.667690 1.348107 12 C 4.050308 3.016217 5.779307 2.424071 1.438162 13 C 4.014785 2.882107 4.876710 1.400699 2.470791 14 C 2.850420 2.982803 5.904887 2.437723 3.827596 15 C 3.747381 3.807892 5.663297 2.928942 5.016090 16 C 1.739047 4.189818 7.180272 2.930960 4.220699 17 C 1.716562 6.278386 9.534228 4.964453 5.828826 18 C 2.543296 6.297659 8.779649 4.056365 5.236741 19 C 8.188729 11.512871 12.199485 7.932722 9.014021 20 C 3.981736 7.575923 9.460662 4.720052 5.921007 21 C 4.704485 8.651328 10.791564 6.028620 6.882701 22 C 6.078428 9.876914 11.577449 6.910544 7.784729 23 C 6.763811 10.154875 11.168419 6.720531 7.848930 24 C 6.289537 9.258479 9.885482 5.574257 7.016232 25 C 4.972338 7.941830 8.962327 4.443708 6.006404 26 C 5.246449 2.379040 3.625398 2.349915 2.985537 27 C 6.422520 3.629735 2.349999 2.636624 3.580410 28 C 7.600231 4.087291 1.341349 4.023498 4.592582 29 C 7.835898 3.621489 2.352047 4.934723 5.083866 30 C 6.907677 2.348023 3.611055 4.787646 4.681593 31 C 5.574312 1.357950 4.070966 3.677053 3.674357 32 H 7.895225 6.964480 6.645310 4.666275 3.118328 33 H 6.781461 3.495000 4.679407 4.140641 2.136725 34 H 4.130375 4.777730 5.740553 0.974873 3.121921 35 H 2.848267 2.255952 6.241329 3.357821 4.123715 36 H 2.454982 7.189001 10.613412 6.026491 6.747978 37 H 4.430424 8.647699 11.308629 6.523866 7.117690 38 H 6.783541 10.735173 12.613639 7.928141 8.620793 39 H 7.115655 9.711347 9.736875 5.772573 7.364737 40 H 4.905340 7.331498 7.976489 3.609732 5.541015 41 H 6.565987 4.516073 2.597005 2.234511 3.668789 42 H 8.875440 4.510982 2.592019 5.978549 6.046901 43 H 7.342592 2.557706 4.511988 5.757577 5.426014 44 H 4.144058 2.311211 6.074500 3.361119 2.076719 45 H 3.442507 3.824784 6.737955 2.745948 2.037257 46 H 4.230248 4.646937 5.553144 2.575419 5.108222 47 H 3.527044 4.387386 6.641846 3.918465 5.933068 48 H 4.644845 3.484981 4.939397 3.313652 5.221259 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330156 6.301066 0.000000 9 N 8.957177 10.969766 7.600181 0.000000 10 C 1.321012 1.357888 5.595923 9.652685 0.000000 11 C 2.205734 1.317775 5.570215 11.116111 2.082097 12 C 2.418191 3.591965 3.340504 9.946947 3.454978 13 C 3.272908 4.321937 2.945303 9.936204 4.223675 14 C 4.572994 5.829393 2.471282 10.008642 5.664501 15 C 5.680964 6.807637 3.162376 10.315061 6.674752 16 C 4.635571 6.351903 1.302445 8.861711 5.892244 17 C 5.880338 7.931853 2.304507 7.741242 7.199477 18 C 5.085245 7.221658 1.375619 6.838420 6.375621 19 C 8.036467 10.117445 6.474580 1.142307 8.821710 20 C 5.440399 7.671451 2.454093 5.371715 6.632115 21 C 6.308617 8.573490 3.722259 4.812155 7.462834 22 C 7.025495 9.267081 4.865977 3.489654 8.055433 23 C 6.980339 9.143808 5.077256 2.571890 7.895774 24 C 6.199067 8.296245 4.238639 3.493587 7.106423 25 C 5.380651 7.521544 2.858211 4.816086 6.435166 26 C 4.016798 4.260834 4.406859 11.268957 4.596153 27 C 4.357150 4.243731 5.177867 11.435972 4.643370 28 C 5.440749 4.804107 6.533755 12.750178 5.489150 29 C 6.146236 5.338286 7.200136 13.837100 6.209559 30 C 5.910456 5.347662 6.671265 13.708331 6.173701 31 C 4.916232 4.834946 5.336370 12.488653 5.421593 32 H 2.098682 2.148338 6.200573 9.299482 1.081123 33 H 3.233191 2.146567 6.077302 12.077823 3.142769 34 H 3.105350 4.808595 1.935095 8.086909 4.179114 35 H 5.074539 6.119831 3.319343 10.911234 6.123202 36 H 6.738787 8.824352 3.347090 7.697483 8.047330 37 H 6.656886 8.901057 4.060774 5.619764 7.850610 38 H 7.838579 10.069599 5.827599 3.467893 8.839520 39 H 6.493059 8.443612 4.882844 3.475588 7.262545 40 H 5.020476 7.026470 2.507877 5.635608 6.040513 41 H 4.117767 4.241431 4.925989 10.627167 4.387246 42 H 7.088621 6.051731 8.277336 14.837914 7.027059 43 H 6.715637 6.068220 7.429008 14.619573 6.970735 44 H 3.253216 3.987953 4.076348 10.894837 4.125792 45 H 2.493113 4.192218 2.735361 9.138100 3.735295 46 H 5.546405 6.777896 2.966989 9.572738 6.506693 47 H 6.584567 7.818801 3.475421 10.516623 7.647561 48 H 6.032443 6.808650 4.164137 11.263438 6.878627 11 12 13 14 15 11 C 0.000000 12 C 2.520960 0.000000 13 C 3.304309 1.554892 0.000000 14 C 4.747921 2.550029 1.563693 0.000000 15 C 5.799491 3.915394 2.550917 1.532810 0.000000 16 C 5.398256 2.952398 2.506510 1.501447 2.482006 17 C 7.137924 4.727338 4.784301 3.914230 4.697259 18 C 6.566745 4.325925 4.233732 3.664160 4.351705 19 C 10.176327 8.887901 8.871365 8.897752 9.235475 20 C 7.242948 5.293277 5.235613 4.919369 5.470159 21 C 8.211180 6.309957 6.466886 6.131047 6.771064 22 C 9.070483 7.389184 7.530770 7.326163 7.878202 23 C 9.068960 7.598670 7.572524 7.521788 7.910035 24 C 8.197455 6.776753 6.552383 6.575390 6.834538 25 C 7.242298 5.585456 5.302196 5.215187 5.527263 26 C 3.193529 2.500356 1.520113 2.535653 3.005812 27 C 3.503055 3.548260 2.527357 3.635774 3.697713 28 C 4.153615 4.681195 3.803563 4.790605 4.713877 29 C 4.519384 5.037784 4.344035 5.138731 5.154546 30 C 4.277682 4.361475 3.843288 4.427653 4.681213 31 C 3.629226 3.091723 2.556917 3.118273 3.633723 32 H 3.125432 4.440476 5.150206 6.561444 7.513718 33 H 1.080964 2.858926 3.494601 4.821094 5.814184 34 H 4.215550 2.625904 1.921829 2.517174 3.105114 35 H 4.912478 2.756781 2.171685 1.093865 2.160403 36 H 8.060890 5.682180 5.843520 4.953153 5.702789 37 H 8.454372 6.444146 6.749357 6.296147 7.059597 38 H 9.901134 8.241443 8.489312 8.261108 8.866458 39 H 8.450639 7.252675 6.905332 7.053847 7.168522 40 H 6.709690 5.122041 4.597424 4.585104 4.735027 41 H 3.749819 3.783780 2.716783 3.878866 3.847626 42 H 5.344467 6.082007 5.428239 6.193764 6.128532 43 H 4.971436 5.045002 4.692773 5.099544 5.394121 44 H 2.759643 1.091490 2.191795 2.837878 4.245973 45 H 3.315868 1.091674 2.183756 2.738292 4.175208 46 H 5.930898 4.199208 2.760468 2.162432 1.092017 47 H 6.775549 4.719175 3.508369 2.175909 1.093364 48 H 5.770860 4.235837 2.811618 2.171014 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433517 0.000000 18 C 2.227086 1.371363 0.000000 19 C 7.728610 6.612694 5.696136 0.000000 20 C 3.589404 2.535770 1.466862 4.229420 0.000000 21 C 4.716393 3.035550 2.501029 3.718273 1.402025 22 C 5.970987 4.412340 3.771966 2.451970 2.423528 23 C 6.315795 5.207998 4.266573 1.429586 2.799839 24 C 5.529669 4.939782 3.758648 2.453698 2.423123 25 C 4.145987 3.757611 2.480715 3.720560 1.401785 26 C 3.850981 6.217737 5.724464 10.233151 6.719904 27 C 4.874417 7.224229 6.535081 10.465884 7.335541 28 C 6.135969 8.524646 7.894650 11.801848 8.721085 29 C 6.578129 8.974763 8.533261 12.849282 9.512281 30 C 5.862405 8.191494 7.935069 12.669066 9.052683 31 C 4.509331 6.818382 6.573071 11.427780 7.717318 32 H 6.665567 7.776948 6.864301 8.562791 6.900992 33 H 5.689238 7.582081 7.137740 11.110569 7.962255 34 H 2.466185 4.184870 3.161218 7.044146 3.747290 35 H 2.120369 4.265727 4.329835 9.786959 5.693312 36 H 3.493658 1.080806 2.212765 6.608501 2.938286 37 H 4.822160 2.751160 2.726202 4.586767 2.160739 38 H 6.863793 5.083510 4.650483 2.668515 3.409646 39 H 6.173950 5.879771 4.630959 2.671985 3.408918 40 H 3.759375 4.019521 2.676202 4.598536 2.149740 41 H 4.896273 7.126203 6.260614 9.699808 6.872722 42 H 7.647022 10.046907 9.614074 13.866563 10.585913 43 H 6.504094 8.747437 8.633566 13.562366 9.826857 44 H 3.391471 5.109566 4.977173 9.821375 6.082682 45 H 2.538228 3.849265 3.472447 8.063971 4.411588 46 H 2.756827 4.810561 4.181087 8.529691 5.062550 47 H 2.706710 4.539083 4.424679 9.429229 5.597747 48 H 3.435200 5.730172 5.403024 10.200551 6.510395 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789190 2.426622 1.401395 0.000000 25 C 2.415716 2.790538 2.412787 1.386545 0.000000 26 C 7.975686 9.012599 8.975433 7.880506 6.677103 27 C 8.646613 9.546594 9.309523 8.104622 7.031273 28 C 10.033059 10.931893 10.671237 9.446666 8.399174 29 C 10.788125 11.788097 11.655212 10.485080 9.354448 30 C 10.265653 11.368078 11.398270 10.320277 9.097931 31 C 8.907703 10.036001 10.126966 9.098771 7.842462 32 H 7.632202 8.048835 7.783990 7.056811 6.586321 33 H 8.966758 9.908963 9.955264 9.057370 8.022282 34 H 5.059205 5.944426 5.794443 4.690191 3.510863 35 H 6.794597 8.062139 8.387658 7.527851 6.154046 36 H 2.941649 4.260875 5.275999 5.281309 4.282412 37 H 1.085936 2.137079 3.392506 3.874798 3.403108 38 H 2.151542 1.085299 2.155801 3.407521 3.875762 39 H 3.874477 3.407839 2.155228 1.085322 2.151498 40 H 3.396151 3.875281 3.398786 2.147642 1.084789 41 H 8.200120 8.983885 8.614980 7.359497 6.389604 42 H 11.867278 12.855062 12.693491 11.504099 10.396495 43 H 10.993522 12.148818 12.262667 11.230412 9.974642 44 H 7.022262 8.177626 8.505095 7.747478 6.520055 45 H 5.322504 6.428878 6.753185 6.059934 4.874363 46 H 6.428466 7.405879 7.267486 6.096398 4.869699 47 H 6.816096 7.961760 8.089903 7.100870 5.790673 48 H 7.825356 8.917767 8.899146 7.772552 6.495989 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824717 2.430122 1.388414 0.000000 30 C 2.443734 2.789185 2.387850 1.391757 0.000000 31 C 1.396327 2.383404 2.729633 2.396940 1.386206 32 H 5.573127 5.487725 6.306288 7.116595 7.183276 33 H 2.988296 3.373722 3.747153 3.804358 3.455457 34 H 3.193821 3.607842 4.995296 5.875793 5.633305 35 H 2.757860 4.046331 5.008895 5.057998 4.096889 36 H 7.271697 8.299394 9.595185 10.015158 9.187276 37 H 8.268021 9.080180 10.452375 11.092213 10.445065 38 H 9.985463 10.562177 11.947794 12.774797 12.310739 39 H 8.115296 8.154707 9.442735 10.574433 10.551396 40 H 5.871546 6.114744 7.461273 8.463587 8.295449 41 H 2.145100 1.082991 2.151092 3.407636 3.872056 42 H 3.909123 3.405645 2.147494 1.084667 2.166724 43 H 3.411421 3.873663 3.386644 2.167078 1.085048 44 H 2.710837 3.936703 4.860435 4.909498 3.989429 45 H 3.451527 4.468510 5.684358 6.098623 5.398891 46 H 3.328856 3.691541 4.800031 5.505427 5.269111 47 H 4.015089 4.758848 5.696779 6.021246 5.451642 48 H 2.668035 3.214398 3.982791 4.302984 3.905838 31 32 33 34 35 31 C 0.000000 32 H 6.464604 0.000000 33 H 3.022687 4.157396 0.000000 34 H 4.431351 4.802127 4.800314 0.000000 35 H 2.815482 7.095026 4.787577 3.515654 0.000000 36 H 7.816366 8.571160 8.516141 5.221926 5.213291 37 H 9.064751 8.088122 9.151244 5.583042 6.806463 38 H 10.964847 8.786062 10.748114 6.963864 8.935578 39 H 9.406875 7.124310 9.327093 4.988386 8.067916 40 H 7.096924 6.267832 7.439734 2.748670 5.605363 41 H 3.370410 5.085999 3.910719 3.164151 4.530163 42 H 3.392305 7.889558 4.566344 6.930098 6.068730 43 H 2.136293 7.999879 4.032756 6.554473 4.565667 44 H 2.767103 5.160196 2.733953 3.625226 2.601974 45 H 4.082660 4.580392 3.813419 2.538586 3.036461 46 H 4.263811 7.235466 6.099054 2.666931 3.062582 47 H 4.444572 8.479950 6.764671 3.925548 2.526033 48 H 3.091774 7.763044 5.617192 3.760582 2.483231 36 37 38 39 40 36 H 0.000000 37 H 2.332890 0.000000 38 H 4.731750 2.467873 0.000000 39 H 6.294945 4.960025 4.299973 0.000000 40 H 4.745406 4.296793 4.960525 2.483380 0.000000 41 H 8.201259 8.745476 10.020357 7.307843 5.432015 42 H 11.083738 12.176765 13.845840 11.552044 9.486360 43 H 9.693990 11.088852 13.060290 11.513980 9.212784 44 H 5.998315 7.016308 8.976987 8.276703 6.095312 45 H 4.749915 5.399644 7.237889 6.653624 4.589757 46 H 5.826868 6.875272 8.439524 6.314815 3.969484 47 H 5.438912 7.021479 8.906343 7.503967 5.101969 48 H 6.735173 8.116907 9.916476 8.028232 5.639426 41 42 43 44 45 41 H 0.000000 42 H 4.292207 0.000000 43 H 4.956567 2.528133 0.000000 44 H 4.422683 5.904185 4.471548 0.000000 45 H 4.544067 7.153339 6.046917 1.775773 0.000000 46 H 3.530480 6.472331 6.104165 4.763844 4.385148 47 H 4.926607 6.948095 6.032970 4.946443 4.831879 48 H 3.568521 5.210833 4.606989 4.432298 4.733908 46 47 48 46 H 0.000000 47 H 1.777595 0.000000 48 H 1.772235 1.774857 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344644 0.0740412 0.0661396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8732870099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8189390315 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000191 -0.000289 Rot= 1.000000 0.000002 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156599 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004979 -0.000003280 -0.000031373 2 9 0.000001571 -0.000000057 -0.000004739 3 9 0.000006246 -0.000002195 -0.000004763 4 8 0.000007752 0.000009441 -0.000015974 5 7 -0.000006111 0.000020577 0.000015078 6 7 0.000000916 0.000000785 -0.000007200 7 7 0.000006878 0.000001443 -0.000001154 8 7 -0.000005662 0.000011533 0.000003250 9 7 0.035455992 -0.020888814 0.031739646 10 6 -0.000003094 0.000000416 -0.000001366 11 6 -0.000000123 -0.000011517 -0.000001984 12 6 -0.000006247 -0.000016778 -0.000000473 13 6 -0.000002467 -0.000029116 -0.000001168 14 6 0.000006305 -0.000007540 -0.000000482 15 6 -0.000002655 -0.000002667 0.000004583 16 6 -0.000026913 0.000022670 0.000004384 17 6 0.000031900 0.000003775 -0.000001568 18 6 -0.000042439 -0.000004172 -0.000013608 19 6 -0.034498859 0.020332961 -0.030885630 20 6 0.000087781 -0.000053245 0.000086459 21 6 -0.000078333 0.000053842 -0.000152773 22 6 0.000459523 -0.000216297 -0.000207026 23 6 -0.001132196 0.000665029 -0.001016896 24 6 -0.000084323 -0.000003040 0.000546798 25 6 -0.000144768 0.000078155 -0.000051928 26 6 0.000012507 0.000032288 0.000014066 27 6 -0.000005884 -0.000009496 -0.000005061 28 6 -0.000006298 0.000001890 0.000004049 29 6 -0.000000970 -0.000005895 -0.000002964 30 6 0.000000050 0.000001087 0.000000477 31 6 0.000002893 0.000008333 0.000004623 32 1 -0.000000903 0.000000935 0.000000937 33 1 -0.000003904 0.000006604 0.000006005 34 1 -0.000007471 -0.000006451 0.000013816 35 1 0.000006125 0.000002320 -0.000010235 36 1 0.000002753 -0.000001621 -0.000004193 37 1 -0.000014016 0.000005734 -0.000014203 38 1 -0.000013023 -0.000001173 0.000017921 39 1 0.000015781 -0.000001841 -0.000013539 40 1 -0.000013639 0.000008078 -0.000006289 41 1 -0.000000996 -0.000001211 0.000001154 42 1 0.000001148 0.000001078 0.000000202 43 1 0.000000242 -0.000000140 -0.000000383 44 1 -0.000001447 -0.000002809 -0.000001301 45 1 0.000000296 0.000000523 -0.000000661 46 1 0.000000579 -0.000000650 0.000000873 47 1 -0.000000252 0.000002218 -0.000001435 48 1 0.000000733 -0.000001710 -0.000003949 ------------------------------------------------------------------- Cartesian Forces: Max 0.035455992 RMS 0.006044887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970067 RMS 0.003224482 Search for a local minimum. Step number 66 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 ITU= 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313694 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95495 -0.00001 0.00000 -0.00001 -0.00001 2.95494 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89659 -0.00000 0.00000 -0.00000 -0.00000 2.89659 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86086 -0.00001 0.00000 -0.00001 -0.00001 1.86085 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26123 -0.00000 0.00000 -0.00000 -0.00000 2.26123 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86857 0.00000 0.00000 0.00000 0.00000 1.86857 A24 1.91476 0.00000 0.00000 0.00000 0.00000 1.91476 A25 1.89890 -0.00000 0.00000 -0.00000 -0.00000 1.89890 A26 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A27 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A28 1.91468 -0.00001 0.00000 -0.00001 -0.00001 1.91468 A29 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A31 1.91174 -0.00000 0.00000 -0.00000 -0.00000 1.91174 A32 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89420 -0.00000 0.00000 -0.00000 -0.00000 1.89420 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11221 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A44 2.24370 -0.00001 0.00000 -0.00001 -0.00001 2.24369 A45 1.99060 -0.00002 0.00000 -0.00002 -0.00002 1.99058 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20930 0.00001 0.00000 0.00001 0.00001 2.20931 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08908 0.00005 0.00000 0.00005 0.00005 2.08912 A50 2.07676 -0.00009 0.00000 -0.00009 -0.00009 2.07667 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A53 2.08024 0.00003 0.00000 0.00003 0.00003 2.08027 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08765 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A65 2.09785 0.00003 0.00000 0.00003 0.00003 2.09788 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13976 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14477 -0.00001 0.00000 -0.00001 -0.00001 3.14476 D1 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D2 -3.13953 -0.00000 0.00000 -0.00000 -0.00000 -3.13953 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10406 -0.00000 0.00000 -0.00000 -0.00000 -3.10406 D5 1.19152 0.00000 0.00000 0.00000 0.00000 1.19152 D6 -0.92649 0.00000 0.00000 0.00000 0.00000 -0.92649 D7 -3.03022 0.00000 0.00000 0.00000 0.00000 -3.03022 D8 0.01225 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D9 3.04868 -0.00001 0.00000 -0.00001 -0.00001 3.04867 D10 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12920 0.00000 0.00000 0.00000 0.00000 3.12920 D12 -3.03890 0.00001 0.00000 0.00001 0.00001 -3.03889 D13 0.10536 0.00001 0.00000 0.00001 0.00001 0.10537 D14 -1.58876 0.00001 0.00000 0.00001 0.00001 -1.58876 D15 2.55423 0.00001 0.00000 0.00001 0.00001 2.55423 D16 0.50198 0.00001 0.00000 0.00001 0.00001 0.50198 D17 1.42434 0.00000 0.00000 0.00000 0.00000 1.42434 D18 -0.71586 0.00000 0.00000 0.00000 0.00000 -0.71585 D19 -2.76811 0.00000 0.00000 0.00000 0.00000 -2.76810 D20 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D25 -3.13398 -0.00000 0.00000 -0.00000 -0.00000 -3.13399 D26 -0.00701 -0.00000 0.00000 -0.00000 -0.00000 -0.00701 D27 3.13158 0.00000 0.00000 0.00000 0.00000 3.13158 D28 0.01396 0.00000 0.00000 0.00000 0.00000 0.01396 D29 -3.14115 0.00001 0.00000 0.00001 0.00001 -3.14114 D30 0.88114 0.00001 0.00000 0.00001 0.00001 0.88115 D31 3.00757 0.00000 0.00000 0.00000 0.00000 3.00757 D32 -1.16152 0.00000 0.00000 0.00000 0.00000 -1.16151 D33 3.01111 0.00000 0.00000 0.00000 0.00000 3.01111 D34 -1.14565 0.00000 0.00000 0.00000 0.00000 -1.14564 D35 0.96846 0.00000 0.00000 0.00000 0.00000 0.96846 D36 -1.17297 0.00000 0.00000 0.00000 0.00000 -1.17296 D37 0.95346 0.00000 0.00000 0.00000 0.00000 0.95346 D38 3.06756 0.00000 0.00000 0.00000 0.00000 3.06756 D39 -1.02074 0.00001 0.00000 0.00001 0.00001 -1.02073 D40 1.09872 0.00001 0.00000 0.00001 0.00001 1.09872 D41 -3.11933 0.00001 0.00000 0.00001 0.00001 -3.11933 D42 3.14046 0.00001 0.00000 0.00001 0.00001 3.14047 D43 -1.02327 0.00001 0.00000 0.00001 0.00001 -1.02326 D44 1.04186 0.00001 0.00000 0.00001 0.00001 1.04187 D45 1.04555 0.00001 0.00000 0.00001 0.00001 1.04555 D46 -3.11818 0.00001 0.00000 0.00001 0.00001 -3.11818 D47 -1.05305 0.00001 0.00000 0.00001 0.00001 -1.05304 D48 -0.05048 0.00002 0.00000 0.00001 0.00001 -0.05047 D49 3.13877 0.00001 0.00000 0.00001 0.00001 3.13878 D50 2.02564 0.00002 0.00000 0.00002 0.00002 2.02566 D51 -1.06829 0.00001 0.00000 0.00001 0.00001 -1.06828 D52 -2.15316 0.00002 0.00000 0.00002 0.00002 -2.15314 D53 1.03610 0.00001 0.00000 0.00001 0.00001 1.03611 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09710 -0.00000 0.00000 -0.00000 -0.00000 3.09709 D56 -1.08710 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12095 0.00000 0.00000 0.00000 0.00000 -1.12095 D58 0.97827 0.00000 0.00000 0.00000 0.00000 0.97828 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07727 D60 3.08368 0.00000 0.00000 0.00000 0.00000 3.08368 D61 -1.10028 0.00000 0.00000 0.00000 0.00000 -1.10028 D62 0.99871 0.00000 0.00000 0.00000 0.00000 0.99871 D63 2.33353 0.00002 0.00000 0.00002 0.00002 2.33355 D64 -0.80478 0.00002 0.00000 0.00001 0.00001 -0.80476 D65 -1.81802 0.00002 0.00000 0.00002 0.00002 -1.81800 D66 1.32686 0.00001 0.00000 0.00001 0.00001 1.32688 D67 0.27105 0.00001 0.00000 0.00001 0.00001 0.27106 D68 -2.86726 0.00001 0.00000 0.00001 0.00001 -2.86724 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 -3.14127 -0.00001 0.00000 -0.00001 -0.00001 -3.14128 D71 3.09543 0.00000 0.00000 0.00000 0.00000 3.09544 D72 -0.03149 -0.00001 0.00000 -0.00001 -0.00001 -0.03150 D73 2.84444 0.00000 0.00000 0.00000 0.00000 2.84444 D74 -0.29692 0.00001 0.00000 0.00001 0.00001 -0.29692 D75 -0.31252 0.00001 0.00000 0.00001 0.00001 -0.31251 D76 2.82930 0.00002 0.00000 0.00002 0.00002 2.82932 D77 3.12808 0.00001 0.00000 0.00001 0.00001 3.12809 D78 -0.03759 0.00001 0.00000 0.00001 0.00001 -0.03759 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10377 D81 -3.13135 -0.00001 0.00000 -0.00001 -0.00001 -3.13136 D82 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D83 0.01046 -0.00000 0.00000 -0.00000 -0.00000 0.01046 D84 -3.13770 0.00000 0.00000 0.00000 0.00000 -3.13770 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D87 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11076 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14143 -0.00001 0.00000 -0.00001 -0.00001 3.14142 D90 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D91 0.01104 -0.00000 0.00000 -0.00000 -0.00000 0.01104 D92 -3.12712 -0.00000 0.00000 -0.00000 -0.00000 -3.12712 D93 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D98 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13542 D99 3.13893 0.00001 0.00000 0.00001 0.00001 3.13893 D100 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D101 -3.09716 -0.00001 0.00000 -0.00001 -0.00001 -3.09717 D102 0.02954 -0.00001 0.00000 -0.00000 -0.00000 0.02953 D103 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D104 3.12586 0.00000 0.00000 0.00000 0.00000 3.12586 D105 -0.03548 0.00001 0.00000 0.00001 0.00001 -0.03547 D106 3.09431 0.00001 0.00000 0.00001 0.00001 3.09432 D107 -3.13071 -0.00000 0.00000 -0.00000 -0.00000 -3.13071 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D109 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00226 D111 0.01482 -0.00000 0.00000 -0.00000 -0.00000 0.01482 D112 -3.12427 -0.00000 0.00000 -0.00000 -0.00000 -3.12427 D113 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D114 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00138 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D120 0.00194 0.00000 0.00000 0.00000 0.00000 0.00194 D121 3.13130 0.00000 0.00000 0.00000 0.00000 3.13130 D122 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D123 -0.01010 0.00000 0.00000 0.00000 0.00000 -0.01009 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033059 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.109722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996541 7.965984 6.678267 2 9 0 -2.065354 10.760680 2.809379 3 9 0 2.432177 9.546831 0.022110 4 8 0 1.047363 8.401221 4.457380 5 7 0 1.086298 11.118579 5.116558 6 7 0 2.048036 10.819456 6.013517 7 7 0 2.792367 12.359794 4.528772 8 7 0 -0.522236 7.364563 6.468901 9 7 0 3.814901 4.324237 11.956879 10 6 0 3.044831 11.591729 5.619732 11 6 0 1.551252 12.027392 4.236064 12 6 0 -0.158232 10.397842 5.117807 13 6 0 -0.094143 9.162520 4.175703 14 6 0 -1.385836 8.298693 4.350216 15 6 0 -1.352602 7.072150 3.431525 16 6 0 -1.511171 7.858694 5.780263 17 6 0 -2.201424 7.299544 8.045848 18 6 0 -0.884294 7.048796 7.757908 19 6 0 3.017655 4.794111 11.242994 20 6 0 0.116672 6.480796 8.667425 21 6 0 -0.082771 6.469391 10.055071 22 6 0 0.863331 5.915495 10.902676 23 6 0 2.038855 5.366470 10.371152 24 6 0 2.253510 5.383753 8.986606 25 6 0 1.298940 5.936893 8.146640 26 6 0 0.035820 9.647036 2.740746 27 6 0 1.182019 9.354019 2.002627 28 6 0 1.319888 9.842808 0.710906 29 6 0 0.346081 10.629649 0.110680 30 6 0 -0.802543 10.929635 0.837082 31 6 0 -0.937154 10.437753 2.126074 32 1 0 3.989382 11.605724 6.145524 33 1 0 0.956243 12.408233 3.417892 34 1 0 0.910602 8.009589 5.339601 35 1 0 -2.250885 8.919705 4.100070 36 1 0 -2.739192 7.105500 8.963066 37 1 0 -0.976193 6.917734 10.479397 38 1 0 0.707998 5.911763 11.976806 39 1 0 3.166847 4.961150 8.580200 40 1 0 1.457020 5.947945 7.073486 41 1 0 1.965348 8.755666 2.451223 42 1 0 0.491151 10.996366 -0.899754 43 1 0 -1.596226 11.539969 0.418886 44 1 0 -0.968572 11.066010 4.820737 45 1 0 -0.327255 10.073808 6.146488 46 1 0 -0.458751 6.479661 3.637653 47 1 0 -2.235333 6.446212 3.587828 48 1 0 -1.327240 7.381469 2.383345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862687 0.000000 3 F 8.733525 5.428635 0.000000 4 O 4.634104 4.239334 4.785577 0.000000 5 N 5.389561 3.922254 5.498652 2.796438 0.000000 6 N 5.833691 5.214397 6.137108 3.044794 1.348685 7 N 7.578744 5.395455 5.324706 4.326712 2.190155 8 N 2.554941 5.225602 7.419700 2.754000 4.302192 9 N 9.355310 12.636533 13.100615 8.973492 10.019898 10 C 7.124935 5.890901 5.990853 3.939579 2.076754 11 C 6.568242 4.088989 4.968563 3.667696 1.348106 12 C 4.050304 3.016224 5.779322 2.424070 1.438166 13 C 4.014777 2.882122 4.876712 1.400698 2.470793 14 C 2.850418 2.982835 5.904877 2.437715 3.827596 15 C 3.747373 3.807930 5.663276 2.928931 5.016090 16 C 1.739036 4.189844 7.180259 2.930947 4.220687 17 C 1.716576 6.278422 9.534197 4.964413 5.828798 18 C 2.543314 6.297692 8.779620 4.056333 5.236707 19 C 8.189510 11.513591 12.199974 7.933338 9.014558 20 C 3.981788 7.575972 9.460634 4.720032 5.920969 21 C 4.704536 8.651350 10.791474 6.028542 6.882630 22 C 6.078549 9.876967 11.577331 6.910466 7.784663 23 C 6.763882 10.154922 11.168383 6.720526 7.848878 24 C 6.289625 9.258621 9.885612 5.574387 7.016259 25 C 4.972372 7.941898 8.962358 4.443742 6.006371 26 C 5.246448 2.379042 3.625403 2.349916 2.985536 27 C 6.422508 3.629735 2.350004 2.636621 3.580419 28 C 7.600225 4.087290 1.341353 4.023495 4.592595 29 C 7.835906 3.621486 2.352049 4.934723 5.083875 30 C 6.907698 2.348019 3.611057 4.787649 4.681595 31 C 5.574332 1.357948 4.070970 3.677058 3.674354 32 H 7.895228 6.964466 6.645308 4.666277 3.118328 33 H 6.781454 3.494963 4.679459 4.140650 2.136723 34 H 4.130338 4.777744 5.740558 0.974881 3.121928 35 H 2.848278 2.255990 6.241322 3.357817 4.123722 36 H 2.454989 7.189037 10.613380 6.026449 6.747948 37 H 4.430488 8.647756 11.308579 6.523817 7.117655 38 H 6.783653 10.735231 12.613534 7.928072 8.620734 39 H 7.115739 9.711481 9.736998 5.772690 7.364743 40 H 4.905394 7.331585 7.976516 3.609764 5.540980 41 H 6.565961 4.516073 2.597009 2.234502 3.668801 42 H 8.875450 4.510979 2.592020 5.978548 6.046912 43 H 7.342622 2.557701 4.511990 5.757581 5.426014 44 H 4.144060 2.311216 6.074522 3.361119 2.076720 45 H 3.442499 3.824797 6.737964 2.745943 2.037262 46 H 4.230232 4.646970 5.553120 2.575408 5.108219 47 H 3.527032 4.387426 6.641824 3.918453 5.933065 48 H 4.644844 3.485022 4.939376 3.313647 5.221265 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330122 6.301034 0.000000 9 N 8.979601 10.990566 7.627074 0.000000 10 C 1.321012 1.357887 5.595890 9.673101 0.000000 11 C 2.205729 1.317777 5.570178 11.138837 2.082094 12 C 2.418197 3.591971 3.340469 9.972330 3.454984 13 C 3.272909 4.321940 2.945279 9.961743 4.223676 14 C 4.572997 5.829392 2.471280 10.035202 5.664501 15 C 5.680961 6.807635 3.162382 10.340975 6.674748 16 C 4.635566 6.351895 1.302451 8.888758 5.892239 17 C 5.880311 7.931828 2.304487 7.768191 7.199450 18 C 5.085208 7.221625 1.375622 6.865640 6.375584 19 C 8.036938 10.117860 6.475340 1.168766 8.822099 20 C 5.440346 7.671403 2.454131 5.398902 6.632058 21 C 6.308531 8.573404 3.722242 4.838430 7.462739 22 C 7.025400 9.266975 4.866000 3.514999 8.055314 23 C 6.980267 9.143729 5.077316 2.599061 7.895684 24 C 6.199060 8.296253 4.238775 3.518954 7.106406 25 C 5.380593 7.521500 2.858274 4.842380 6.435105 26 C 4.016792 4.260827 4.406841 11.293837 4.596144 27 C 4.357147 4.243738 5.177839 11.459403 4.643367 28 C 5.440747 4.804115 6.533730 12.773082 5.489146 29 C 6.146232 5.338282 7.200120 13.860858 6.209549 30 C 5.910450 5.347645 6.671258 13.733242 6.173685 31 C 4.916225 4.834928 5.336365 12.514066 5.421578 32 H 2.098682 2.148337 6.200541 9.317851 1.081124 33 H 3.233187 2.146568 6.077266 12.101125 3.142766 34 H 3.105362 4.808614 1.935046 8.112037 4.179130 35 H 5.074550 6.119836 3.319345 10.938078 6.123209 36 H 6.738758 8.824326 3.347068 7.723631 8.047301 37 H 6.656837 8.901011 4.060765 5.644800 7.850555 38 H 7.838492 10.069504 5.827617 3.489052 8.839411 39 H 6.493024 8.443592 4.882962 3.496797 7.262496 40 H 5.020404 7.026417 2.507945 5.660703 6.040434 41 H 4.117768 4.241452 4.925950 10.649691 4.387253 42 H 7.088619 6.051729 8.277320 14.861280 7.027050 43 H 6.715630 6.068198 7.429008 14.644876 6.970717 44 H 3.253220 3.987955 4.076318 10.920515 4.125795 45 H 2.493127 4.192229 2.735320 9.163824 3.735308 46 H 5.546398 6.777893 2.966992 9.597889 6.506686 47 H 6.584564 7.818798 3.475435 10.542728 7.647556 48 H 6.032445 6.808652 4.164143 11.288970 6.878626 11 12 13 14 15 11 C 0.000000 12 C 2.520960 0.000000 13 C 3.304309 1.554892 0.000000 14 C 4.747917 2.550026 1.563689 0.000000 15 C 5.799489 3.915391 2.550914 1.532809 0.000000 16 C 5.398243 2.952382 2.506500 1.501446 2.482008 17 C 7.137897 4.727314 4.784279 3.914227 4.697252 18 C 6.566711 4.325900 4.233718 3.664171 4.351718 19 C 10.176824 8.888531 8.872029 8.898495 9.236214 20 C 7.242908 5.293261 5.235615 4.919408 5.470203 21 C 8.211105 6.309913 6.466842 6.131044 6.771053 22 C 9.070404 7.389163 7.530744 7.326194 7.878217 23 C 9.068900 7.598653 7.572534 7.521842 7.910104 24 C 8.197485 6.776813 6.552507 6.575547 6.834738 25 C 7.242268 5.585449 5.302235 5.215262 5.527367 26 C 3.193525 2.500357 1.520114 2.535652 3.005816 27 C 3.503069 3.548265 2.527354 3.635763 3.697699 28 C 4.153634 4.681205 3.803563 4.790597 4.713864 29 C 4.519393 5.037796 4.344039 5.138732 5.154545 30 C 4.277674 4.361484 3.843294 4.427663 4.681227 31 C 3.629211 3.091727 2.556925 3.118286 3.633742 32 H 3.125430 4.440482 5.150205 6.561444 7.513711 33 H 1.080964 2.858923 3.494602 4.821087 5.814183 34 H 4.215562 2.625900 1.921828 2.517160 3.105099 35 H 4.912480 2.756786 2.171684 1.093864 2.160399 36 H 8.060861 5.682155 5.843497 4.953146 5.702779 37 H 8.454335 6.444133 6.749343 6.296166 7.059605 38 H 9.901064 8.241427 8.489291 8.261140 8.866475 39 H 8.450648 7.252720 6.905445 7.053998 7.168724 40 H 6.709658 5.122041 4.597472 4.585199 4.735155 41 H 3.749843 3.783782 2.716775 3.878845 3.847598 42 H 5.344479 6.082020 5.428243 6.193764 6.128529 43 H 4.971423 5.045012 4.692781 5.099559 5.394141 44 H 2.759640 1.091490 2.191796 2.837877 4.245975 45 H 3.315871 1.091673 2.183754 2.738288 4.175201 46 H 5.930896 4.199203 2.760465 2.162432 1.092017 47 H 6.775545 4.719169 3.508364 2.175905 1.093364 48 H 5.770865 4.235843 2.811622 2.171017 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433510 0.000000 18 C 2.227104 1.371355 0.000000 19 C 7.729383 6.613450 5.696897 0.000000 20 C 3.589455 2.535799 1.466894 4.230149 0.000000 21 C 4.716405 3.035593 2.501021 3.718920 1.401952 22 C 5.971047 4.412458 3.772019 2.452434 2.423512 23 C 6.315864 5.208050 4.266622 1.430298 2.799856 24 C 5.529809 4.939809 3.758707 2.454156 2.423108 25 C 4.146056 3.757595 2.480715 3.721202 1.401714 26 C 3.850975 6.217723 5.724454 10.233789 6.719907 27 C 4.874403 7.224200 6.535057 10.466456 7.335524 28 C 6.135958 8.524623 7.894629 11.802400 8.721070 29 C 6.578126 8.974757 8.533255 12.849873 9.512282 30 C 5.862411 8.191503 7.935076 12.669710 9.052701 31 C 4.509339 6.818391 6.573080 11.428449 7.717340 32 H 6.665562 7.776920 6.864262 8.563091 6.900924 33 H 5.689220 7.582053 7.137709 11.111098 7.962223 34 H 2.466159 4.184810 3.161168 7.044787 3.747259 35 H 2.120370 4.265739 4.329856 9.787717 5.693360 36 H 3.493647 1.080804 2.212751 6.609227 2.938302 37 H 4.822185 2.751205 2.726192 4.587339 2.160673 38 H 6.863847 5.083611 4.650519 2.668734 3.409613 39 H 6.174080 5.879792 4.631001 2.672196 3.408885 40 H 3.759461 4.019517 2.676202 4.599099 2.149676 41 H 4.896249 7.126156 6.260573 9.700336 6.872686 42 H 7.647019 10.046902 9.614067 13.867138 10.585912 43 H 6.504106 8.747458 8.633582 13.563032 9.826885 44 H 3.391457 5.109552 4.977157 9.822022 6.082677 45 H 2.538209 3.849236 3.472415 8.064614 4.411569 46 H 2.756827 4.810540 4.181089 8.530398 5.062580 47 H 2.706711 4.539082 4.424701 9.429999 5.597806 48 H 3.435204 5.730170 5.403037 10.201271 6.510435 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788985 2.426246 1.401194 0.000000 25 C 2.415531 2.790331 2.412740 1.386619 0.000000 26 C 7.975641 9.012562 8.975439 7.880641 6.677149 27 C 8.646539 9.546512 9.309508 8.104756 7.031310 28 C 10.032987 10.931808 10.671217 9.446801 8.399212 29 C 10.788076 11.788044 11.655206 10.485217 9.354494 30 C 10.265630 11.368065 11.398282 10.320417 9.097985 31 C 8.907686 10.036001 10.126987 9.098910 7.842517 32 H 7.632097 8.048689 7.783879 7.056764 6.586242 33 H 8.966691 9.908899 9.955215 9.057417 8.022265 34 H 5.059117 5.944348 5.794440 4.690316 3.510889 35 H 6.794616 8.062200 8.387719 7.527999 6.154117 36 H 2.941714 4.261029 5.276047 5.281291 4.282371 37 H 1.085940 2.137170 3.392440 3.874596 3.402944 38 H 2.151587 1.085309 2.155608 3.407153 3.875566 39 H 3.874281 3.407471 2.155031 1.085332 2.151541 40 H 3.395985 3.875077 3.398713 2.147728 1.084791 41 H 8.200022 8.983768 8.614949 7.359625 6.389629 42 H 11.867228 12.855004 12.693481 11.504237 10.396540 43 H 10.993516 12.148827 12.262688 11.230552 9.974700 44 H 7.022236 8.177632 8.505086 7.747537 6.520052 45 H 5.322464 6.428872 6.753170 6.059970 4.874339 46 H 6.428431 7.405859 7.267547 6.096611 4.869809 47 H 6.816105 7.961807 8.089995 7.101079 5.790790 48 H 7.825342 8.917774 8.899207 7.772754 6.496091 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409857 1.387972 0.000000 29 C 2.824719 2.430121 1.388413 0.000000 30 C 2.443736 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383404 2.729633 2.396942 1.386206 32 H 5.573116 5.487718 6.306278 7.116579 7.183257 33 H 2.988296 3.373747 3.747188 3.804380 3.455453 34 H 3.193826 3.607846 4.995301 5.875799 5.633312 35 H 2.757860 4.046322 5.008889 5.058001 4.096901 36 H 7.271682 8.299364 9.595162 10.015152 9.187286 37 H 8.268009 9.080142 10.452342 11.092205 10.445081 38 H 9.985434 10.562105 11.947720 12.774755 12.310735 39 H 8.115423 8.154834 9.442862 10.574563 10.551528 40 H 5.871603 6.114784 7.461313 8.463640 8.295516 41 H 2.145098 1.082991 2.151093 3.407636 3.872055 42 H 3.909125 3.405645 2.147493 1.084668 2.166725 43 H 3.411423 3.873662 3.386643 2.167078 1.085048 44 H 2.710840 3.936712 4.860451 4.909517 3.989445 45 H 3.451526 4.468510 5.684364 6.098632 5.398900 46 H 3.328860 3.691527 4.800017 5.505424 5.269123 47 H 4.015091 4.758834 5.696766 6.021246 5.451658 48 H 2.668045 3.214387 3.982779 4.302985 3.905856 31 32 33 34 35 31 C 0.000000 32 H 6.464587 0.000000 33 H 3.022670 4.157394 0.000000 34 H 4.431359 4.802143 4.800325 0.000000 35 H 2.815496 7.095034 4.787573 3.515644 0.000000 36 H 7.816374 8.571129 8.516112 5.221865 5.213302 37 H 9.064770 8.088055 9.151215 5.582978 6.806507 38 H 10.964854 8.785927 10.748058 6.963792 8.935640 39 H 9.407006 7.124225 9.327124 4.988498 8.068058 40 H 7.096995 6.267729 7.439722 2.748692 5.605455 41 H 3.370409 5.086001 3.910753 3.164151 4.530147 42 H 3.392306 7.889542 4.566371 6.930103 6.068733 43 H 2.136293 7.999857 4.032743 6.554481 4.565685 44 H 2.767111 5.160199 2.733944 3.625221 2.601982 45 H 4.082666 4.580406 3.813416 2.538574 3.036467 46 H 4.263829 7.235455 6.099055 2.666915 3.062579 47 H 4.444592 8.479943 6.764667 3.925527 2.526025 48 H 3.091800 7.763039 5.617200 3.760575 2.483231 36 37 38 39 40 36 H 0.000000 37 H 2.332956 0.000000 38 H 4.731887 2.467936 0.000000 39 H 6.294928 4.959833 4.299596 0.000000 40 H 4.745381 4.296655 4.960331 2.483438 0.000000 41 H 8.201210 8.745412 10.020252 7.307963 5.432036 42 H 11.083735 12.176757 13.845794 11.552174 9.486412 43 H 9.694014 11.088886 13.060309 11.514113 9.212858 44 H 5.998302 7.016315 8.976996 8.276749 6.095323 45 H 4.749885 5.399632 7.237885 6.653645 4.589740 46 H 5.826843 6.875253 8.439507 6.315031 3.969615 47 H 5.438907 7.021501 8.906389 7.504182 5.102112 48 H 6.735168 8.116917 9.916487 8.028436 5.639550 41 42 43 44 45 41 H 0.000000 42 H 4.292207 0.000000 43 H 4.956566 2.528133 0.000000 44 H 4.422689 5.904207 4.471564 0.000000 45 H 4.544063 7.153351 6.046928 1.775772 0.000000 46 H 3.530449 6.472326 6.104182 4.763843 4.385138 47 H 4.926578 6.948094 6.032994 4.946441 4.831868 48 H 3.568496 5.210831 4.607014 4.432309 4.733910 46 47 48 46 H 0.000000 47 H 1.777595 0.000000 48 H 1.772236 1.774858 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343177 0.0739875 0.0660870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9877474707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9333804493 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000250 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245553 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003745 -0.000019035 0.000001688 2 9 -0.000001311 -0.000001980 0.000000210 3 9 -0.000001599 -0.000000475 0.000000984 4 8 0.000003010 -0.000001090 -0.000001791 5 7 -0.000013150 0.000018102 0.000014027 6 7 0.000002108 -0.000004101 -0.000002377 7 7 -0.000001671 -0.000002573 -0.000001398 8 7 0.000002148 -0.000001357 -0.000001098 9 7 -0.009850730 0.005805087 -0.008818298 10 6 -0.000000240 -0.000000029 0.000000978 11 6 0.000003625 -0.000005939 -0.000006202 12 6 -0.000000027 -0.000012838 -0.000002222 13 6 0.000002147 -0.000019483 -0.000003537 14 6 0.000004402 -0.000004345 -0.000003081 15 6 -0.000004557 -0.000008123 0.000007527 16 6 0.000005049 0.000014140 0.000004879 17 6 -0.000003348 0.000016179 0.000005583 18 6 0.000010698 -0.000017024 -0.000005753 19 6 0.009586089 -0.005645137 0.008582606 20 6 -0.000030959 0.000010168 -0.000020677 21 6 0.000019933 -0.000018518 0.000041372 22 6 -0.000128210 0.000060842 0.000057526 23 6 0.000313645 -0.000186195 0.000282753 24 6 0.000025854 0.000005643 -0.000151253 25 6 0.000042541 -0.000015757 0.000015236 26 6 0.000009348 0.000031675 0.000010818 27 6 -0.000004653 -0.000011582 -0.000003534 28 6 0.000002384 -0.000000159 -0.000000839 29 6 -0.000002812 -0.000005170 -0.000002118 30 6 0.000001067 0.000000545 0.000000120 31 6 0.000005493 0.000008061 0.000002783 32 1 -0.000001147 0.000000927 0.000001035 33 1 -0.000003705 0.000007160 0.000005704 34 1 0.000001707 0.000004442 -0.000002681 35 1 0.000005676 0.000003925 -0.000009946 36 1 -0.000001886 -0.000000218 -0.000000206 37 1 0.000002066 -0.000004832 0.000003713 38 1 0.000000039 -0.000004899 -0.000005495 39 1 -0.000002454 0.000004491 0.000004511 40 1 0.000005421 -0.000001093 0.000002215 41 1 0.000000070 -0.000000740 -0.000000480 42 1 0.000001137 0.000001018 0.000000516 43 1 0.000000431 -0.000000181 -0.000000226 44 1 -0.000002136 -0.000003173 -0.000001742 45 1 0.000001474 0.000003507 0.000001562 46 1 0.000000726 -0.000000524 -0.000000320 47 1 -0.000000477 0.000000730 -0.000003293 48 1 0.000000530 -0.000000072 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.009850730 RMS 0.001679516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439344 RMS 0.000895899 Search for a local minimum. Step number 67 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 ITU= 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314370 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95495 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89659 0.00000 0.00000 0.00000 0.00000 2.89659 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06577 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64944 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86085 -0.00000 0.00000 -0.00000 -0.00000 1.86084 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26123 0.00000 0.00000 0.00000 0.00000 2.26123 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91287 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92149 -0.00000 0.00000 -0.00001 -0.00001 1.92149 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86857 0.00000 0.00000 0.00000 0.00000 1.86858 A24 1.91476 0.00000 0.00000 0.00000 0.00000 1.91477 A25 1.89890 0.00000 0.00000 0.00001 0.00001 1.89891 A26 1.93056 -0.00000 0.00000 -0.00002 -0.00002 1.93055 A27 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A28 1.91468 0.00000 0.00000 0.00001 0.00001 1.91469 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91576 -0.00000 0.00000 -0.00001 -0.00001 1.91575 A31 1.91174 -0.00000 0.00000 -0.00000 -0.00000 1.91173 A32 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89420 -0.00000 0.00000 -0.00000 -0.00000 1.89420 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15481 0.00000 0.00000 0.00000 0.00000 2.15482 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A44 2.24369 0.00000 0.00000 0.00001 0.00001 2.24370 A45 1.99058 0.00001 0.00000 0.00002 0.00002 1.99060 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20931 -0.00000 0.00000 -0.00001 -0.00001 2.20930 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08912 -0.00001 0.00000 -0.00004 -0.00004 2.08908 A50 2.07667 0.00002 0.00000 0.00008 0.00008 2.07676 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10779 A52 2.09490 0.00000 0.00000 0.00001 0.00001 2.09491 A53 2.08027 -0.00001 0.00000 -0.00003 -0.00003 2.08023 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07888 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09788 -0.00001 0.00000 -0.00003 -0.00003 2.09785 A66 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13976 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14477 D1 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D2 -3.13953 -0.00000 0.00000 -0.00001 -0.00001 -3.13954 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10406 -0.00000 0.00000 -0.00001 -0.00001 -3.10407 D5 1.19152 -0.00000 0.00000 -0.00001 -0.00001 1.19151 D6 -0.92649 -0.00000 0.00000 -0.00001 -0.00001 -0.92650 D7 -3.03022 0.00000 0.00000 0.00000 0.00000 -3.03021 D8 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D9 3.04867 -0.00001 0.00000 -0.00002 -0.00002 3.04865 D10 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12920 0.00000 0.00000 0.00001 0.00001 3.12922 D12 -3.03889 0.00001 0.00000 0.00002 0.00002 -3.03887 D13 0.10537 0.00001 0.00000 0.00003 0.00003 0.10540 D14 -1.58876 0.00001 0.00000 0.00003 0.00003 -1.58873 D15 2.55423 0.00001 0.00000 0.00002 0.00002 2.55426 D16 0.50198 0.00001 0.00000 0.00003 0.00003 0.50201 D17 1.42434 0.00000 0.00000 0.00001 0.00001 1.42435 D18 -0.71585 0.00000 0.00000 0.00000 0.00000 -0.71585 D19 -2.76810 0.00000 0.00000 0.00000 0.00000 -2.76810 D20 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00601 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D25 -3.13399 -0.00000 0.00000 -0.00001 -0.00001 -3.13400 D26 -0.00701 -0.00000 0.00000 -0.00001 -0.00001 -0.00702 D27 3.13158 0.00000 0.00000 0.00001 0.00001 3.13159 D28 0.01396 0.00000 0.00000 0.00001 0.00001 0.01397 D29 -3.14114 0.00001 0.00000 0.00003 0.00003 -3.14111 D30 0.88115 0.00000 0.00000 0.00001 0.00001 0.88115 D31 3.00757 0.00000 0.00000 0.00001 0.00001 3.00758 D32 -1.16151 -0.00000 0.00000 -0.00000 -0.00000 -1.16151 D33 3.01111 0.00000 0.00000 0.00001 0.00001 3.01112 D34 -1.14564 0.00000 0.00000 0.00001 0.00001 -1.14563 D35 0.96846 0.00000 0.00000 0.00000 0.00000 0.96846 D36 -1.17296 0.00000 0.00000 0.00001 0.00001 -1.17296 D37 0.95346 0.00000 0.00000 0.00001 0.00001 0.95347 D38 3.06756 0.00000 0.00000 0.00000 0.00000 3.06757 D39 -1.02073 0.00001 0.00000 0.00003 0.00003 -1.02070 D40 1.09872 0.00001 0.00000 0.00002 0.00002 1.09875 D41 -3.11933 0.00001 0.00000 0.00003 0.00003 -3.11929 D42 3.14047 0.00001 0.00000 0.00003 0.00003 3.14050 D43 -1.02326 0.00001 0.00000 0.00002 0.00002 -1.02324 D44 1.04187 0.00001 0.00000 0.00003 0.00003 1.04190 D45 1.04555 0.00001 0.00000 0.00002 0.00002 1.04558 D46 -3.11818 0.00001 0.00000 0.00002 0.00002 -3.11816 D47 -1.05304 0.00001 0.00000 0.00003 0.00003 -1.05301 D48 -0.05047 0.00002 0.00000 0.00005 0.00005 -0.05041 D49 3.13878 0.00001 0.00000 0.00002 0.00002 3.13880 D50 2.02566 0.00002 0.00000 0.00005 0.00005 2.02571 D51 -1.06828 0.00001 0.00000 0.00002 0.00002 -1.06826 D52 -2.15314 0.00002 0.00000 0.00006 0.00006 -2.15308 D53 1.03611 0.00001 0.00000 0.00003 0.00003 1.03613 D54 0.99787 0.00000 0.00000 0.00000 0.00000 0.99787 D55 3.09709 0.00000 0.00000 0.00001 0.00001 3.09710 D56 -1.08710 0.00000 0.00000 0.00000 0.00000 -1.08710 D57 -1.12095 -0.00000 0.00000 -0.00001 -0.00001 -1.12096 D58 0.97828 -0.00000 0.00000 -0.00000 -0.00000 0.97828 D59 3.07727 -0.00000 0.00000 -0.00001 -0.00001 3.07726 D60 3.08368 0.00000 0.00000 0.00000 0.00000 3.08368 D61 -1.10028 0.00000 0.00000 0.00001 0.00001 -1.10027 D62 0.99871 0.00000 0.00000 0.00000 0.00000 0.99871 D63 2.33355 0.00002 0.00000 0.00006 0.00006 2.33361 D64 -0.80476 0.00001 0.00000 0.00004 0.00004 -0.80472 D65 -1.81800 0.00002 0.00000 0.00006 0.00006 -1.81794 D66 1.32688 0.00001 0.00000 0.00005 0.00005 1.32692 D67 0.27106 0.00001 0.00000 0.00005 0.00005 0.27111 D68 -2.86724 0.00001 0.00000 0.00003 0.00003 -2.86721 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 -3.14128 -0.00001 0.00000 -0.00003 -0.00003 -3.14131 D71 3.09544 0.00000 0.00000 0.00001 0.00001 3.09545 D72 -0.03150 -0.00000 0.00000 -0.00002 -0.00002 -0.03151 D73 2.84444 0.00001 0.00000 0.00003 0.00003 2.84448 D74 -0.29692 0.00002 0.00000 0.00006 0.00006 -0.29686 D75 -0.31251 0.00002 0.00000 0.00006 0.00006 -0.31245 D76 2.82932 0.00002 0.00000 0.00008 0.00008 2.82940 D77 3.12809 0.00001 0.00000 0.00002 0.00002 3.12811 D78 -0.03759 0.00001 0.00000 0.00002 0.00002 -0.03756 D79 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10377 D81 -3.13136 -0.00001 0.00000 -0.00003 -0.00003 -3.13139 D82 0.00367 -0.00000 0.00000 -0.00001 -0.00001 0.00366 D83 0.01046 -0.00000 0.00000 -0.00001 -0.00001 0.01045 D84 -3.13770 0.00000 0.00000 0.00001 0.00001 -3.13769 D85 0.00694 0.00000 0.00000 0.00001 0.00001 0.00696 D86 3.13721 0.00000 0.00000 0.00001 0.00001 3.13722 D87 -3.11076 0.00000 0.00000 0.00001 0.00001 -3.11076 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14142 -0.00000 0.00000 -0.00001 -0.00001 3.14141 D90 0.00326 -0.00000 0.00000 -0.00001 -0.00001 0.00325 D91 0.01104 -0.00000 0.00000 -0.00001 -0.00001 0.01103 D92 -3.12712 -0.00000 0.00000 -0.00000 -0.00000 -3.12713 D93 3.13854 0.00000 0.00000 0.00000 0.00000 3.13855 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D98 -3.13542 -0.00000 0.00000 -0.00001 -0.00001 -3.13542 D99 3.13893 0.00000 0.00000 0.00001 0.00001 3.13895 D100 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D101 -3.09717 -0.00001 0.00000 -0.00003 -0.00003 -3.09721 D102 0.02953 -0.00001 0.00000 -0.00002 -0.00002 0.02951 D103 -0.00084 -0.00000 0.00000 -0.00001 -0.00001 -0.00084 D104 3.12586 0.00000 0.00000 0.00001 0.00001 3.12588 D105 -0.03547 0.00001 0.00000 0.00002 0.00002 -0.03545 D106 3.09432 0.00001 0.00000 0.00003 0.00003 3.09435 D107 -3.13071 -0.00000 0.00000 -0.00001 -0.00001 -3.13072 D108 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00092 D109 3.14135 0.00000 0.00000 0.00001 0.00001 3.14136 D110 0.00226 0.00000 0.00000 0.00000 0.00000 0.00227 D111 0.01482 -0.00000 0.00000 -0.00001 -0.00001 0.01481 D112 -3.12427 -0.00000 0.00000 -0.00001 -0.00001 -3.12428 D113 -3.14094 -0.00000 0.00000 -0.00001 -0.00001 -3.14095 D114 -0.00138 -0.00000 0.00000 -0.00001 -0.00001 -0.00138 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13945 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D120 0.00194 0.00000 0.00000 0.00000 0.00000 0.00195 D121 3.13130 0.00000 0.00000 0.00002 0.00002 3.13132 D122 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D123 -0.01009 0.00000 0.00000 0.00001 0.00001 -0.01009 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032902 0.000006 NO RMS Displacement 0.003144 0.000004 NO Predicted change in Energy=-9.218181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996035 7.965425 6.678814 2 9 0 -2.065222 10.760419 2.810080 3 9 0 2.431950 9.546675 0.022191 4 8 0 1.047743 8.400998 4.457640 5 7 0 1.086612 11.118326 5.116914 6 7 0 2.048466 10.819185 6.013745 7 7 0 2.792568 12.359626 4.528991 8 7 0 -0.521679 7.364243 6.469309 9 7 0 3.797490 4.335357 11.940443 10 6 0 3.045189 11.591510 5.619880 11 6 0 1.551430 12.027202 4.236413 12 6 0 -0.157882 10.397532 5.118263 13 6 0 -0.093829 9.162252 4.176101 14 6 0 -1.385468 8.298356 4.350695 15 6 0 -1.352245 7.071830 3.431978 16 6 0 -1.510686 7.858306 5.780737 17 6 0 -2.200812 7.299022 8.046334 18 6 0 -0.883664 7.048409 7.758318 19 6 0 3.018206 4.794493 11.242749 20 6 0 0.117380 6.480517 8.667765 21 6 0 -0.082088 6.469044 10.055481 22 6 0 0.864015 5.915311 10.903066 23 6 0 2.039776 5.366436 10.371387 24 6 0 2.254451 5.383805 8.986641 25 6 0 1.299763 5.936811 8.146844 26 6 0 0.035963 9.646820 2.741148 27 6 0 1.182070 9.353829 2.002874 28 6 0 1.319757 9.842636 0.711140 29 6 0 0.345857 10.629472 0.111056 30 6 0 -0.802671 10.929435 0.837617 31 6 0 -0.937103 10.437531 2.126619 32 1 0 3.989803 11.605507 6.145558 33 1 0 0.956308 12.408076 3.418338 34 1 0 0.911088 8.009335 5.339855 35 1 0 -2.250567 8.919330 4.100622 36 1 0 -2.738524 7.104907 8.963573 37 1 0 -0.975579 6.917232 10.479812 38 1 0 0.708693 5.911509 11.977186 39 1 0 3.167838 4.961384 8.580182 40 1 0 1.457782 5.947961 7.073684 41 1 0 1.965462 8.755472 2.451352 42 1 0 0.490786 10.996202 -0.899394 43 1 0 -1.596419 11.539764 0.419535 44 1 0 -0.968285 11.065673 4.821308 45 1 0 -0.326779 10.073448 6.146949 46 1 0 -0.458354 6.479374 3.638027 47 1 0 -2.234940 6.445851 3.588330 48 1 0 -1.326976 7.381174 2.383804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862665 0.000000 3 F 8.733500 5.428633 0.000000 4 O 4.634164 4.239325 4.785585 0.000000 5 N 5.389650 3.922198 5.498748 2.796431 0.000000 6 N 5.833803 5.214341 6.137187 3.044756 1.348687 7 N 7.578830 5.395391 5.324846 4.326689 2.190152 8 N 2.554947 5.225561 7.419721 2.754043 4.302175 9 N 9.328136 12.610168 13.079269 8.948904 9.995904 10 C 7.125042 5.890840 5.990955 3.939538 2.076753 11 C 6.568318 4.088929 4.968702 3.667697 1.348107 12 C 4.050380 3.016180 5.779372 2.424067 1.438162 13 C 4.014819 2.882107 4.876711 1.400700 2.470789 14 C 2.850422 2.982837 5.904823 2.437722 3.827598 15 C 3.747333 3.807989 5.663183 2.928927 5.016090 16 C 1.739046 4.189818 7.180239 2.930982 4.220705 17 C 1.716562 6.278376 9.534218 4.964492 5.828871 18 C 2.543297 6.297631 8.779652 4.056390 5.236719 19 C 8.188737 11.512751 12.199503 7.932673 9.013756 20 C 3.981738 7.575869 9.460683 4.720060 5.920915 21 C 4.704479 8.651275 10.791623 6.028663 6.882669 22 C 6.078426 9.876838 11.577507 6.910565 7.784631 23 C 6.763818 10.154774 11.168441 6.720498 7.848711 24 C 6.289550 9.258373 9.885463 5.574177 7.015938 25 C 4.972350 7.941748 8.962308 4.443642 6.006164 26 C 5.246458 2.379040 3.625398 2.349919 2.985542 27 C 6.422511 3.629735 2.350000 2.636628 3.580476 28 C 7.600205 4.087292 1.341349 4.023503 4.592666 29 C 7.835869 3.621489 2.352047 4.934728 5.083927 30 C 6.907662 2.348023 3.611055 4.787650 4.681607 31 C 5.574316 1.357950 4.070966 3.677057 3.674339 32 H 7.895346 6.964404 6.645399 4.666226 3.118329 33 H 6.781510 3.494910 4.679631 4.140675 2.136725 34 H 4.130418 4.777724 5.740557 0.974873 3.121913 35 H 2.848286 2.255983 6.241244 3.357823 4.123736 36 H 2.454979 7.188990 10.613404 6.026532 6.748035 37 H 4.430411 8.647670 11.308717 6.523952 7.117760 38 H 6.783534 10.735100 12.613721 7.928182 8.620737 39 H 7.115672 9.711220 9.736819 5.772442 7.364351 40 H 4.905362 7.331414 7.976422 3.609599 5.540704 41 H 6.565978 4.516073 2.597006 2.234514 3.668880 42 H 8.875402 4.510983 2.592019 5.978553 6.046973 43 H 7.342575 2.557706 4.511988 5.757581 5.426014 44 H 4.144109 2.311166 6.074577 3.361119 2.076718 45 H 3.442611 3.824762 6.738007 2.745936 2.037257 46 H 4.230196 4.647027 5.553059 2.575409 5.108219 47 H 3.526963 4.387479 6.641711 3.918457 5.933068 48 H 4.644806 3.485114 4.939245 3.313627 5.221265 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330105 6.301025 0.000000 9 N 8.956833 10.969429 7.600177 0.000000 10 C 1.321012 1.357888 5.595879 9.652317 0.000000 11 C 2.205733 1.317775 5.570170 11.115815 2.082097 12 C 2.418191 3.591964 3.340436 9.946712 3.454977 13 C 3.272888 4.321923 2.945283 9.936111 4.223652 14 C 4.572988 5.829381 2.471279 10.008631 5.664488 15 C 5.680936 6.807620 3.162392 10.315136 6.674718 16 C 4.635586 6.351908 1.302445 8.861709 5.892257 17 C 5.880419 7.931914 2.304506 7.741254 7.199560 18 C 5.085241 7.221652 1.375620 6.838423 6.375623 19 C 8.036156 10.117149 6.474576 1.142307 8.821385 20 C 5.440309 7.671375 2.454094 5.371717 6.632037 21 C 6.308614 8.573488 3.722265 4.812154 7.462846 22 C 7.025409 9.267003 4.865980 3.489653 8.055359 23 C 6.980086 9.143577 5.077254 2.571890 7.895519 24 C 6.198702 8.295921 4.238632 3.493588 7.106051 25 C 5.380357 7.521295 2.858205 4.816087 6.434880 26 C 4.016778 4.260818 4.406847 11.268885 4.596125 27 C 4.357178 4.243793 5.177862 11.435942 4.643400 28 C 5.440798 4.804205 6.533744 12.750158 5.489208 29 C 6.146268 5.338349 7.200119 13.837054 6.209594 30 C 5.910451 5.347656 6.671244 13.708249 6.173687 31 C 4.916201 4.834903 5.336350 12.488557 5.421549 32 H 2.098682 2.148338 6.200532 9.299073 1.081123 33 H 3.233191 2.146566 6.077263 12.077558 3.142769 34 H 3.105321 4.808586 1.935105 8.086853 4.179089 35 H 5.074562 6.119832 3.319341 10.911214 6.123212 36 H 6.738888 8.824429 3.347090 7.697509 8.047436 37 H 6.657014 8.901171 4.060786 5.619761 7.850757 38 H 7.838553 10.069576 5.827604 3.467892 8.839512 39 H 6.492567 8.443160 4.882832 3.475590 7.262024 40 H 5.020080 7.026134 2.507866 5.635607 6.040120 41 H 4.117821 4.241534 4.925988 10.627162 4.387311 42 H 7.088666 6.051816 8.277317 14.837876 7.027112 43 H 6.715624 6.068196 7.428984 14.619475 6.970710 44 H 3.253222 3.987954 4.076267 10.894580 4.125797 45 H 2.493122 4.192221 2.735268 9.137826 3.735302 46 H 5.546363 6.777881 2.967012 9.572833 6.506650 47 H 6.584547 7.818785 3.475449 10.516757 7.647533 48 H 6.032413 6.808630 4.164149 11.263503 6.878586 11 12 13 14 15 11 C 0.000000 12 C 2.520959 0.000000 13 C 3.304309 1.554892 0.000000 14 C 4.747918 2.550033 1.563691 0.000000 15 C 5.799497 3.915400 2.550920 1.532811 0.000000 16 C 5.398258 2.952392 2.506515 1.501447 2.481999 17 C 7.137963 4.727360 4.784319 3.914230 4.697229 18 C 6.566725 4.325884 4.233728 3.664159 4.351705 19 C 10.176064 8.887683 8.871280 8.897742 9.235543 20 C 7.242865 5.293179 5.235586 4.919368 5.470184 21 C 8.211154 6.309903 6.466886 6.131049 6.771074 22 C 9.070392 7.389081 7.530747 7.326161 7.878229 23 C 9.068749 7.598483 7.572454 7.521780 7.910093 24 C 8.197173 6.776516 6.552281 6.575379 6.834616 25 C 7.242076 5.585254 5.302110 5.215180 5.527330 26 C 3.193538 2.500365 1.520113 2.535639 3.005818 27 C 3.503148 3.548300 2.527357 3.635731 3.697649 28 C 4.153739 4.681245 3.803564 4.790554 4.713801 29 C 4.519472 5.037824 4.344036 5.138690 5.154502 30 C 4.277697 4.361491 3.843288 4.427635 4.681224 31 C 3.629199 3.091718 2.556917 3.118272 3.633765 32 H 3.125432 4.440476 5.150176 6.561427 7.513669 33 H 1.080964 2.858925 3.494620 4.821101 5.814218 34 H 4.215552 2.625888 1.921822 2.517169 3.105090 35 H 4.912483 2.756811 2.171687 1.093865 2.160398 36 H 8.060939 5.682209 5.843540 4.953152 5.702754 37 H 8.454443 6.444170 6.749398 6.296156 7.059585 38 H 9.901085 8.241370 8.489305 8.261108 8.866476 39 H 8.450259 7.252378 6.905193 7.053831 7.168621 40 H 6.709400 5.121789 4.597299 4.585095 4.735120 41 H 3.749945 3.783830 2.716783 3.878813 3.847526 42 H 5.344571 6.082053 5.428240 6.193718 6.128478 43 H 4.971429 5.045010 4.692774 5.099534 5.394151 44 H 2.759639 1.091490 2.191798 2.837880 4.245992 45 H 3.315867 1.091673 2.183755 2.738303 4.175207 46 H 5.930910 4.199208 2.760477 2.162436 1.092017 47 H 6.775551 4.719179 3.508370 2.175908 1.093364 48 H 5.770872 4.235855 2.811622 2.171015 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433516 0.000000 18 C 2.227086 1.371363 0.000000 19 C 7.728609 6.612706 5.696138 0.000000 20 C 3.589405 2.535772 1.466863 4.229422 0.000000 21 C 4.716394 3.035544 2.501029 3.718272 1.402026 22 C 5.970987 4.412339 3.771967 2.451970 2.423529 23 C 6.315795 5.208008 4.266576 1.429586 2.799841 24 C 5.529669 4.939798 3.758650 2.453698 2.423124 25 C 4.145989 3.757624 2.480717 3.720560 1.401785 26 C 3.850975 6.217742 5.724461 10.233088 6.719888 27 C 4.874400 7.224232 6.535086 10.465861 7.335547 28 C 6.135942 8.524637 7.894649 11.801833 8.721091 29 C 6.578100 8.974746 8.533250 12.849242 9.512271 30 C 5.862385 8.191477 7.935050 12.668993 9.052656 31 C 4.509322 6.818374 6.573054 11.427694 7.717285 32 H 6.665582 7.777048 6.864315 8.562434 6.900921 33 H 5.689236 7.582097 7.137714 11.110333 7.962176 34 H 2.466207 4.184912 3.161246 7.044098 3.747298 35 H 2.120373 4.265737 4.329839 9.786942 5.693310 36 H 3.493656 1.080806 2.212767 6.608525 2.938291 37 H 4.822164 2.751141 2.726204 4.586765 2.160740 38 H 6.863792 5.083504 4.650483 2.668515 3.409647 39 H 6.173948 5.879791 4.630961 2.671986 3.408918 40 H 3.759379 4.019542 2.676206 4.598534 2.149741 41 H 4.896255 7.126212 6.260628 9.699808 6.872744 42 H 7.646988 10.046884 9.614060 13.866531 10.585904 43 H 6.504073 8.747414 8.633540 13.562279 9.826820 44 H 3.391446 5.109558 4.977108 9.821137 6.082562 45 H 2.538228 3.849299 3.472390 8.063714 4.411456 46 H 2.756821 4.810525 4.181087 8.529777 5.062582 47 H 2.706699 4.539038 4.424683 9.429351 5.597791 48 H 3.435195 5.730147 5.403023 10.200609 6.510415 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789189 2.426622 1.401395 0.000000 25 C 2.415715 2.790537 2.412787 1.386545 0.000000 26 C 7.975692 9.012588 8.975384 7.880430 6.677043 27 C 8.646650 9.546621 9.309510 8.104573 7.031233 28 C 10.033095 10.931922 10.671231 9.446626 8.399140 29 C 10.788136 11.788099 11.655184 10.485026 9.354405 30 C 10.265639 11.368049 11.398212 10.320204 9.097874 31 C 8.907682 10.035962 10.126896 9.098686 7.842395 32 H 7.632237 8.048774 7.783717 7.056400 6.586013 33 H 8.966718 9.908869 9.955074 9.057128 8.022095 34 H 5.059251 5.944448 5.794408 4.690105 3.510785 35 H 6.794597 8.062133 8.387645 7.527836 6.154037 36 H 2.941639 4.260876 5.276019 5.281337 4.282435 37 H 1.085935 2.137077 3.392505 3.874797 3.403108 38 H 2.151542 1.085299 2.155801 3.407521 3.875761 39 H 3.874476 3.407838 2.155228 1.085322 2.151498 40 H 3.396151 3.875279 3.398784 2.147640 1.084789 41 H 8.200182 8.983939 8.614989 7.359460 6.389572 42 H 11.867292 12.855069 12.693468 11.504052 10.396456 43 H 10.993491 12.148771 12.262596 11.230331 9.974580 44 H 7.022173 8.177490 8.504888 7.747236 6.519851 45 H 5.322427 6.428744 6.752957 6.059650 4.874114 46 H 6.428484 7.405918 7.267560 6.096496 4.869782 47 H 6.816110 7.961806 8.090006 7.101010 5.790794 48 H 7.825366 8.917792 8.899195 7.772616 6.496042 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824716 2.430121 1.388414 0.000000 30 C 2.443734 2.789185 2.387850 1.391757 0.000000 31 C 1.396327 2.383404 2.729633 2.396940 1.386206 32 H 5.573089 5.487736 6.306327 7.116615 7.183252 33 H 2.988338 3.373860 3.747332 3.804497 3.455503 34 H 3.193819 3.607844 4.995298 5.875793 5.633303 35 H 2.757831 4.046274 5.008821 5.057929 4.096844 36 H 7.271703 8.299399 9.595178 10.015139 9.187257 37 H 8.268059 9.080250 10.452440 11.092251 10.445075 38 H 9.985466 10.562223 11.947843 12.774814 12.310719 39 H 8.115187 8.154620 9.442660 10.574350 10.551297 40 H 5.871456 6.114660 7.461200 8.463516 8.295376 41 H 2.145099 1.082991 2.151093 3.407636 3.872056 42 H 3.909122 3.405645 2.147494 1.084667 2.166724 43 H 3.411421 3.873664 3.386644 2.167078 1.085048 44 H 2.710854 3.936751 4.860497 4.909554 3.989458 45 H 3.451532 4.468538 5.684397 6.098656 5.398906 46 H 3.328881 3.691505 4.799987 5.505414 5.269145 47 H 4.015086 4.758777 5.696686 6.021182 5.451636 48 H 2.668042 3.214310 3.982687 4.302929 3.905861 31 32 33 34 35 31 C 0.000000 32 H 6.464553 0.000000 33 H 3.022680 4.157396 0.000000 34 H 4.431347 4.802093 4.800333 0.000000 35 H 2.815460 7.095035 4.787579 3.515658 0.000000 36 H 7.816357 8.571288 8.516162 5.221971 5.213302 37 H 9.064758 8.088306 9.151283 5.583132 6.806472 38 H 10.964817 8.786078 10.748050 6.963907 8.935573 39 H 9.406764 7.123720 9.326774 4.988250 8.067893 40 H 7.096843 6.267406 7.439498 2.748509 5.605353 41 H 3.370410 5.086041 3.910879 3.164154 4.530104 42 H 3.392305 7.889596 4.566498 6.930098 6.068655 43 H 2.136293 7.999846 4.032766 6.554469 4.565631 44 H 2.767108 5.160203 2.733941 3.625209 2.602004 45 H 4.082659 4.580402 3.813413 2.538558 3.036512 46 H 4.263867 7.235403 6.099102 2.666903 3.062581 47 H 4.444602 8.479910 6.764694 3.925533 2.526021 48 H 3.091839 7.762984 5.617241 3.760552 2.483225 36 37 38 39 40 36 H 0.000000 37 H 2.332848 0.000000 38 H 4.731741 2.467870 0.000000 39 H 6.294981 4.960024 4.299973 0.000000 40 H 4.745439 4.296794 4.960524 2.483377 0.000000 41 H 8.201272 8.745571 10.020434 7.307760 5.431925 42 H 11.083714 12.176804 13.845862 11.551969 9.486295 43 H 9.693964 11.088842 13.060249 11.513877 9.212714 44 H 5.998314 7.016288 8.976874 8.276412 6.095079 45 H 4.749960 5.399662 7.237790 6.653282 4.589460 46 H 5.826826 6.875265 8.439553 6.314939 3.969599 47 H 5.438859 7.021447 8.906369 7.504147 5.102135 48 H 6.735143 8.116900 9.916494 8.028314 5.639499 41 42 43 44 45 41 H 0.000000 42 H 4.292207 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.422736 5.904248 4.471568 0.000000 45 H 4.544102 7.153379 6.046928 1.775772 0.000000 46 H 3.530397 6.472309 6.104213 4.763856 4.385130 47 H 4.926504 6.948017 6.032985 4.946453 4.831880 48 H 3.568390 5.210765 4.607041 4.432338 4.733919 46 47 48 46 H 0.000000 47 H 1.777596 0.000000 48 H 1.772236 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344634 0.0740426 0.0661399 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8766903903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8223424474 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000539 0.000193 -0.000293 Rot= 1.000000 0.000001 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156601 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004994 -0.000003237 -0.000031364 2 9 0.000001491 -0.000000195 -0.000004806 3 9 0.000006400 -0.000001898 -0.000004630 4 8 0.000007047 0.000008525 -0.000016007 5 7 -0.000006033 0.000020653 0.000014880 6 7 0.000001091 0.000000298 -0.000007554 7 7 0.000006700 0.000001798 -0.000000858 8 7 -0.000005632 0.000011674 0.000003348 9 7 0.035457352 -0.020884888 0.031740731 10 6 -0.000003134 0.000000508 -0.000001292 11 6 -0.000000103 -0.000011558 -0.000002021 12 6 -0.000006400 -0.000016474 -0.000000036 13 6 -0.000002477 -0.000027978 -0.000001235 14 6 0.000004907 -0.000009040 -0.000000485 15 6 -0.000002847 -0.000001882 0.000003659 16 6 -0.000026178 0.000022302 0.000004264 17 6 0.000031870 0.000003778 -0.000001574 18 6 -0.000042530 -0.000003774 -0.000013281 19 6 -0.034500325 0.020328878 -0.030886693 20 6 0.000088261 -0.000052732 0.000086263 21 6 -0.000078720 0.000053049 -0.000152839 22 6 0.000459730 -0.000215904 -0.000206987 23 6 -0.001132205 0.000664960 -0.001016936 24 6 -0.000084581 -0.000003529 0.000546757 25 6 -0.000144259 0.000079111 -0.000051857 26 6 0.000012830 0.000031788 0.000013972 27 6 -0.000006213 -0.000010044 -0.000005341 28 6 -0.000006394 0.000001698 0.000003965 29 6 -0.000000655 -0.000005312 -0.000002718 30 6 -0.000000134 0.000000752 0.000000330 31 6 0.000002746 0.000008036 0.000004506 32 1 -0.000000947 0.000001034 0.000001014 33 1 -0.000003718 0.000006204 0.000005686 34 1 -0.000007046 -0.000005806 0.000014148 35 1 0.000006493 0.000003079 -0.000009559 36 1 0.000002757 -0.000001676 -0.000004201 37 1 -0.000014074 0.000005632 -0.000014214 38 1 -0.000012923 -0.000000976 0.000017935 39 1 0.000015677 -0.000002053 -0.000013554 40 1 -0.000013878 0.000007646 -0.000006334 41 1 -0.000000800 -0.000000841 0.000001300 42 1 0.000001140 0.000001066 0.000000197 43 1 0.000000271 -0.000000083 -0.000000355 44 1 -0.000001329 -0.000002682 -0.000001409 45 1 0.000000237 0.000000491 -0.000000676 46 1 0.000000535 -0.000000708 0.000000980 47 1 -0.000000061 0.000002008 -0.000001196 48 1 0.000001057 -0.000001698 -0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.035457352 RMS 0.006044888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970079 RMS 0.003224483 Search for a local minimum. Step number 68 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313700 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95495 -0.00001 0.00000 -0.00001 -0.00001 2.95494 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89659 -0.00000 0.00000 -0.00000 -0.00000 2.89659 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06710 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06577 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64944 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61872 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86084 -0.00001 0.00000 -0.00001 -0.00001 1.86084 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26123 -0.00000 0.00000 -0.00000 -0.00000 2.26123 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86858 0.00000 0.00000 0.00000 0.00000 1.86858 A24 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A25 1.89891 -0.00000 0.00000 -0.00000 -0.00000 1.89891 A26 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A27 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A28 1.91469 -0.00001 0.00000 -0.00001 -0.00001 1.91468 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A31 1.91173 -0.00000 0.00000 -0.00000 -0.00000 1.91173 A32 1.89459 0.00000 0.00000 0.00000 0.00000 1.89459 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89420 -0.00000 0.00000 -0.00000 -0.00000 1.89420 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11220 -0.00001 0.00000 -0.00001 -0.00001 2.11220 A44 2.24370 -0.00001 0.00000 -0.00001 -0.00001 2.24369 A45 1.99060 -0.00002 0.00000 -0.00002 -0.00002 1.99058 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20930 0.00001 0.00000 0.00001 0.00001 2.20931 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08908 0.00005 0.00000 0.00005 0.00005 2.08913 A50 2.07676 -0.00009 0.00000 -0.00009 -0.00009 2.07667 A51 2.10779 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A53 2.08023 0.00003 0.00000 0.00003 0.00003 2.08027 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07888 A65 2.09785 0.00003 0.00000 0.00003 0.00003 2.09787 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13976 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14477 -0.00001 0.00000 -0.00001 -0.00001 3.14476 D1 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D2 -3.13954 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10407 -0.00000 0.00000 -0.00000 -0.00000 -3.10407 D5 1.19151 0.00000 0.00000 0.00000 0.00000 1.19151 D6 -0.92650 0.00000 0.00000 0.00000 0.00000 -0.92650 D7 -3.03021 0.00000 0.00000 0.00000 0.00000 -3.03021 D8 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D9 3.04865 -0.00001 0.00000 -0.00001 -0.00001 3.04865 D10 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12922 0.00000 0.00000 0.00000 0.00000 3.12922 D12 -3.03887 0.00001 0.00000 0.00001 0.00001 -3.03887 D13 0.10540 0.00001 0.00000 0.00001 0.00001 0.10541 D14 -1.58873 0.00001 0.00000 0.00001 0.00001 -1.58872 D15 2.55426 0.00001 0.00000 0.00001 0.00001 2.55426 D16 0.50201 0.00001 0.00000 0.00001 0.00001 0.50201 D17 1.42435 0.00000 0.00000 0.00000 0.00000 1.42435 D18 -0.71585 0.00000 0.00000 0.00000 0.00000 -0.71585 D19 -2.76810 0.00000 0.00000 0.00000 0.00000 -2.76810 D20 -0.00601 0.00000 0.00000 0.00000 0.00000 -0.00600 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D25 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D28 0.01397 0.00000 0.00000 0.00000 0.00000 0.01397 D29 -3.14111 0.00001 0.00000 0.00001 0.00001 -3.14110 D30 0.88115 0.00001 0.00000 0.00001 0.00001 0.88116 D31 3.00758 0.00000 0.00000 0.00000 0.00000 3.00758 D32 -1.16151 0.00001 0.00000 0.00000 0.00000 -1.16151 D33 3.01112 0.00000 0.00000 0.00000 0.00000 3.01113 D34 -1.14563 0.00000 0.00000 0.00000 0.00000 -1.14563 D35 0.96846 0.00000 0.00000 0.00000 0.00000 0.96846 D36 -1.17296 0.00000 0.00000 0.00000 0.00000 -1.17295 D37 0.95347 -0.00000 0.00000 -0.00000 -0.00000 0.95347 D38 3.06757 0.00000 0.00000 0.00000 0.00000 3.06757 D39 -1.02070 0.00001 0.00000 0.00001 0.00001 -1.02070 D40 1.09875 0.00001 0.00000 0.00001 0.00001 1.09875 D41 -3.11929 0.00001 0.00000 0.00001 0.00001 -3.11929 D42 3.14050 0.00001 0.00000 0.00001 0.00001 3.14050 D43 -1.02324 0.00001 0.00000 0.00001 0.00001 -1.02323 D44 1.04190 0.00001 0.00000 0.00001 0.00001 1.04191 D45 1.04558 0.00001 0.00000 0.00001 0.00001 1.04558 D46 -3.11816 0.00001 0.00000 0.00001 0.00001 -3.11815 D47 -1.05301 0.00001 0.00000 0.00001 0.00001 -1.05301 D48 -0.05041 0.00001 0.00000 0.00001 0.00001 -0.05040 D49 3.13880 0.00001 0.00000 0.00001 0.00001 3.13881 D50 2.02571 0.00002 0.00000 0.00002 0.00002 2.02572 D51 -1.06826 0.00001 0.00000 0.00001 0.00001 -1.06825 D52 -2.15308 0.00002 0.00000 0.00002 0.00002 -2.15307 D53 1.03613 0.00001 0.00000 0.00001 0.00001 1.03614 D54 0.99787 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09710 -0.00000 0.00000 -0.00000 -0.00000 3.09710 D56 -1.08710 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12096 0.00000 0.00000 0.00000 0.00000 -1.12095 D58 0.97828 0.00000 0.00000 0.00000 0.00000 0.97828 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08368 0.00000 0.00000 0.00000 0.00000 3.08369 D61 -1.10027 0.00000 0.00000 0.00000 0.00000 -1.10027 D62 0.99871 -0.00000 0.00000 -0.00000 -0.00000 0.99871 D63 2.33361 0.00002 0.00000 0.00002 0.00002 2.33362 D64 -0.80472 0.00001 0.00000 0.00001 0.00001 -0.80470 D65 -1.81794 0.00002 0.00000 0.00002 0.00002 -1.81792 D66 1.32692 0.00001 0.00000 0.00001 0.00001 1.32694 D67 0.27111 0.00001 0.00000 0.00001 0.00001 0.27113 D68 -2.86721 0.00001 0.00000 0.00001 0.00001 -2.86720 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 -3.14131 -0.00001 0.00000 -0.00001 -0.00001 -3.14132 D71 3.09545 0.00000 0.00000 0.00000 0.00000 3.09545 D72 -0.03151 -0.00001 0.00000 -0.00001 -0.00001 -0.03152 D73 2.84448 0.00000 0.00000 0.00000 0.00000 2.84448 D74 -0.29686 0.00001 0.00000 0.00001 0.00001 -0.29685 D75 -0.31245 0.00001 0.00000 0.00001 0.00001 -0.31244 D76 2.82940 0.00002 0.00000 0.00002 0.00002 2.82942 D77 3.12811 0.00001 0.00000 0.00001 0.00001 3.12812 D78 -0.03756 0.00001 0.00000 0.00001 0.00001 -0.03756 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10377 D81 -3.13139 -0.00001 0.00000 -0.00001 -0.00001 -3.13140 D82 0.00366 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D83 0.01045 -0.00000 0.00000 -0.00000 -0.00000 0.01045 D84 -3.13769 0.00000 0.00000 0.00000 0.00000 -3.13769 D85 0.00696 0.00000 0.00000 0.00000 0.00000 0.00696 D86 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D87 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11075 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14141 -0.00001 0.00000 -0.00001 -0.00001 3.14140 D90 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D91 0.01103 -0.00000 0.00000 -0.00000 -0.00000 0.01103 D92 -3.12713 -0.00000 0.00000 -0.00000 -0.00000 -3.12713 D93 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00044 D98 -3.13542 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D99 3.13895 0.00001 0.00000 0.00001 0.00001 3.13895 D100 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D101 -3.09721 -0.00001 0.00000 -0.00001 -0.00001 -3.09722 D102 0.02951 -0.00001 0.00000 -0.00001 -0.00001 0.02951 D103 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D104 3.12588 0.00000 0.00000 0.00000 0.00000 3.12588 D105 -0.03545 0.00001 0.00000 0.00001 0.00001 -0.03545 D106 3.09435 0.00001 0.00000 0.00001 0.00001 3.09435 D107 -3.13072 -0.00000 0.00000 -0.00000 -0.00000 -3.13073 D108 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D109 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D110 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D111 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01481 D112 -3.12428 -0.00000 0.00000 -0.00000 -0.00000 -3.12429 D113 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D114 -0.00138 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13945 D120 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D121 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01009 0.00000 0.00000 0.00000 0.00000 -0.01009 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.100963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996601 7.965858 6.678183 2 9 0 -2.065279 10.760847 2.809513 3 9 0 2.432016 9.546705 0.021992 4 8 0 1.047362 8.401159 4.457333 5 7 0 1.086381 11.118488 5.116617 6 7 0 2.048150 10.819274 6.013512 7 7 0 2.792471 12.359669 4.528821 8 7 0 -0.522265 7.364547 6.468870 9 7 0 3.814984 4.324594 11.956961 10 6 0 3.044957 11.591529 5.619723 11 6 0 1.551328 12.027335 4.236155 12 6 0 -0.158167 10.397780 5.117865 13 6 0 -0.094128 9.162500 4.175702 14 6 0 -1.385840 8.298697 4.350188 15 6 0 -1.352628 7.072169 3.431474 16 6 0 -1.511200 7.858663 5.780221 17 6 0 -2.201495 7.299407 8.045765 18 6 0 -0.884345 7.048726 7.757859 19 6 0 3.017708 4.794381 11.243051 20 6 0 0.116631 6.480781 8.667400 21 6 0 -0.082882 6.469292 10.055036 22 6 0 0.863244 5.915476 10.902666 23 6 0 2.038872 5.366634 10.371181 24 6 0 2.253596 5.384005 8.986647 25 6 0 1.298993 5.937048 8.146654 26 6 0 0.035817 9.647066 2.740761 27 6 0 1.181958 9.353977 2.002579 28 6 0 1.319791 9.842766 0.710854 29 6 0 0.346008 10.629683 0.110689 30 6 0 -0.802552 10.929749 0.837158 31 6 0 -0.937132 10.437860 2.126150 32 1 0 3.989534 11.605454 6.145469 33 1 0 0.956290 12.408257 3.418042 34 1 0 0.910596 8.009502 5.339542 35 1 0 -2.250876 8.919728 4.100040 36 1 0 -2.739282 7.105322 8.962964 37 1 0 -0.976381 6.917503 10.479337 38 1 0 0.707853 5.911673 11.976786 39 1 0 3.167016 4.961550 8.580271 40 1 0 1.457135 5.948173 7.073510 41 1 0 1.965261 8.755550 2.451122 42 1 0 0.491049 10.996397 -0.899751 43 1 0 -1.596214 11.540144 0.419009 44 1 0 -0.968498 11.065981 4.820849 45 1 0 -0.327170 10.073700 6.146534 46 1 0 -0.458795 6.479651 3.637597 47 1 0 -2.235380 6.446255 3.587757 48 1 0 -1.327251 7.381506 2.383299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862709 0.000000 3 F 8.733489 5.428635 0.000000 4 O 4.634145 4.239337 4.785582 0.000000 5 N 5.389648 3.922193 5.498767 2.796435 0.000000 6 N 5.833805 5.214339 6.137190 3.044758 1.348685 7 N 7.578832 5.395367 5.324867 4.326698 2.190155 8 N 2.554941 5.225576 7.419692 2.754011 4.302139 9 N 9.355319 12.636402 13.100631 8.973435 10.019609 10 C 7.125044 5.890826 5.990960 3.939543 2.076754 11 C 6.568314 4.088905 4.968733 3.667704 1.348107 12 C 4.050376 3.016187 5.779386 2.424066 1.438166 13 C 4.014811 2.882122 4.876713 1.400698 2.470792 14 C 2.850420 2.982868 5.904814 2.437714 3.827598 15 C 3.747325 3.808025 5.663164 2.928916 5.016090 16 C 1.739035 4.189844 7.180226 2.930968 4.220694 17 C 1.716575 6.278413 9.534187 4.964452 5.828844 18 C 2.543316 6.297665 8.779624 4.056358 5.236686 19 C 8.189518 11.513473 12.199992 7.933290 9.014297 20 C 3.981790 7.575919 9.460655 4.720040 5.920878 21 C 4.704530 8.651298 10.791532 6.028585 6.882600 22 C 6.078547 9.876892 11.577389 6.910487 7.784567 23 C 6.763889 10.154823 11.168405 6.720494 7.848662 24 C 6.289638 9.258516 9.885593 5.574308 7.015969 25 C 4.972384 7.941817 8.962338 4.443676 6.006134 26 C 5.246457 2.379043 3.625403 2.349920 2.985541 27 C 6.422499 3.629735 2.350004 2.636625 3.580483 28 C 7.600199 4.087290 1.341353 4.023500 4.592677 29 C 7.835878 3.621486 2.352049 4.934727 5.083935 30 C 6.907682 2.348019 3.611057 4.787653 4.681608 31 C 5.574335 1.357948 4.070970 3.677062 3.674336 32 H 7.895349 6.964390 6.645396 4.666228 3.118329 33 H 6.781502 3.494874 4.679680 4.140683 2.136723 34 H 4.130382 4.777738 5.740562 0.974881 3.121921 35 H 2.848296 2.256021 6.241238 3.357819 4.123743 36 H 2.454986 7.189027 10.613372 6.026490 6.748006 37 H 4.430475 8.647728 11.308667 6.523902 7.117726 38 H 6.783646 10.735160 12.613616 7.928114 8.620680 39 H 7.115755 9.711355 9.736941 5.772561 7.364362 40 H 4.905415 7.331502 7.976449 3.609632 5.540672 41 H 6.565952 4.516073 2.597010 2.234505 3.668891 42 H 8.875412 4.510979 2.592020 5.978552 6.046983 43 H 7.342606 2.557701 4.511990 5.757585 5.426014 44 H 4.144111 2.311171 6.074597 3.361118 2.076720 45 H 3.442602 3.824775 6.738016 2.745930 2.037262 46 H 4.230181 4.647060 5.553037 2.575397 5.108216 47 H 3.526951 4.387517 6.641691 3.918444 5.933065 48 H 4.644806 3.485153 4.939226 3.313623 5.221271 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330072 6.300993 0.000000 9 N 8.979262 10.990234 7.627069 0.000000 10 C 1.321012 1.357887 5.595847 9.672739 0.000000 11 C 2.205729 1.317777 5.570134 11.138545 2.082094 12 C 2.418197 3.591970 3.340402 9.972098 3.454983 13 C 3.272890 4.321926 2.945260 9.961650 4.223653 14 C 4.572991 5.829381 2.471278 10.035191 5.664488 15 C 5.680934 6.807619 3.162398 10.341049 6.674714 16 C 4.635582 6.351901 1.302451 8.888756 5.892251 17 C 5.880391 7.931888 2.304486 7.768203 7.199532 18 C 5.085205 7.221619 1.375622 6.865642 6.375587 19 C 8.036633 10.117570 6.475336 1.168766 8.821780 20 C 5.440258 7.671329 2.454132 5.398904 6.631981 21 C 6.308530 8.573404 3.722247 4.838430 7.462754 22 C 7.025315 9.266900 4.866003 3.514998 8.055243 23 C 6.980017 9.143502 5.077313 2.599061 7.895434 24 C 6.198700 8.295932 4.238768 3.518955 7.106039 25 C 5.380303 7.521254 2.858268 4.842381 6.434822 26 C 4.016772 4.260811 4.406829 11.293766 4.596116 27 C 4.357175 4.243800 5.177834 11.459373 4.643397 28 C 5.440795 4.804212 6.533719 12.773062 5.489204 29 C 6.146264 5.338345 7.200103 13.860812 6.209584 30 C 5.910445 5.347638 6.671238 13.733162 6.173671 31 C 4.916195 4.834885 5.336346 12.513971 5.421535 32 H 2.098682 2.148337 6.200501 9.317448 1.081124 33 H 3.233186 2.146568 6.077227 12.100863 3.142766 34 H 3.105332 4.808605 1.935056 8.111982 4.179105 35 H 5.074572 6.119836 3.319343 10.938058 6.123219 36 H 6.738858 8.824403 3.347068 7.723657 8.047406 37 H 6.656966 8.901127 4.060777 5.644796 7.850702 38 H 7.838468 10.069483 5.827622 3.489051 8.839405 39 H 6.492538 8.443146 4.882950 3.496800 7.261981 40 H 5.020012 7.026084 2.507934 5.660702 6.040046 41 H 4.117821 4.241554 4.925949 10.649686 4.387317 42 H 7.088663 6.051813 8.277301 14.861243 7.027102 43 H 6.715617 6.068174 7.428984 14.644779 6.970691 44 H 3.253226 3.987957 4.076238 10.920261 4.125800 45 H 2.493135 4.192232 2.735228 9.163554 3.735315 46 H 5.546357 6.777878 2.967015 9.597982 6.506643 47 H 6.584544 7.818782 3.475462 10.542861 7.647529 48 H 6.032415 6.808633 4.164154 11.289034 6.878586 11 12 13 14 15 11 C 0.000000 12 C 2.520959 0.000000 13 C 3.304309 1.554892 0.000000 14 C 4.747915 2.550031 1.563687 0.000000 15 C 5.799494 3.915397 2.550917 1.532811 0.000000 16 C 5.398244 2.952377 2.506504 1.501446 2.482001 17 C 7.137935 4.727336 4.784297 3.914226 4.697222 18 C 6.566692 4.325860 4.233713 3.664171 4.351717 19 C 10.176566 8.888317 8.871946 8.898485 9.236281 20 C 7.242827 5.293164 5.235588 4.919407 5.470227 21 C 8.211081 6.309860 6.466843 6.131045 6.771063 22 C 9.070316 7.389063 7.530722 7.326192 7.878244 23 C 9.068692 7.598469 7.572466 7.521835 7.910161 24 C 8.197206 6.776578 6.552406 6.575537 6.834815 25 C 7.242049 5.585249 5.302149 5.215254 5.527433 26 C 3.193533 2.500365 1.520114 2.535638 3.005821 27 C 3.503161 3.548304 2.527355 3.635721 3.697636 28 C 4.153757 4.681254 3.803564 4.790546 4.713788 29 C 4.519480 5.037836 4.344040 5.138691 5.154501 30 C 4.277690 4.361500 3.843294 4.427645 4.681237 31 C 3.629185 3.091723 2.556925 3.118285 3.633784 32 H 3.125430 4.440481 5.150176 6.561427 7.513663 33 H 1.080963 2.858922 3.494620 4.821094 5.814217 34 H 4.215564 2.625884 1.921822 2.517156 3.105076 35 H 4.912484 2.756816 2.171686 1.093865 2.160394 36 H 8.060910 5.682184 5.843517 4.953146 5.702744 37 H 8.454408 6.444158 6.749384 6.296175 7.059593 38 H 9.901017 8.241356 8.489285 8.261141 8.866493 39 H 8.450273 7.252427 6.905307 7.053981 7.168821 40 H 6.709372 5.121792 4.597348 4.585189 4.735247 41 H 3.749967 3.783832 2.716775 3.878794 3.847499 42 H 5.344581 6.082066 5.428244 6.193719 6.128476 43 H 4.971416 5.045020 4.692781 5.099549 5.394171 44 H 2.759636 1.091489 2.191798 2.837879 4.245993 45 H 3.315869 1.091673 2.183752 2.738298 4.175201 46 H 5.930908 4.199203 2.760474 2.162435 1.092017 47 H 6.775546 4.719173 3.508365 2.175905 1.093364 48 H 5.770876 4.235860 2.811625 2.171019 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433509 0.000000 18 C 2.227105 1.371355 0.000000 19 C 7.729382 6.613462 5.696899 0.000000 20 C 3.589456 2.535801 1.466895 4.230151 0.000000 21 C 4.716406 3.035586 2.501022 3.718920 1.401952 22 C 5.971047 4.412457 3.772020 2.452434 2.423513 23 C 6.315863 5.208060 4.266625 1.430298 2.799858 24 C 5.529809 4.939824 3.758709 2.454156 2.423109 25 C 4.146058 3.757608 2.480717 3.721202 1.401714 26 C 3.850969 6.217728 5.724451 10.233727 6.719891 27 C 4.874386 7.224203 6.535062 10.466433 7.335531 28 C 6.135931 8.524614 7.894628 11.802385 8.721075 29 C 6.578098 8.974740 8.533243 12.849834 9.512272 30 C 5.862391 8.191486 7.935057 12.669639 9.052674 31 C 4.509329 6.818383 6.573063 11.428364 7.717308 32 H 6.665578 7.777019 6.864275 8.562740 6.900855 33 H 5.689218 7.582070 7.137683 11.110866 7.962146 34 H 2.466180 4.184853 3.161196 7.044739 3.747267 35 H 2.120374 4.265750 4.329860 9.787700 5.693358 36 H 3.493646 1.080804 2.212752 6.609251 2.938307 37 H 4.822189 2.751187 2.726194 4.587336 2.160675 38 H 6.863846 5.083605 4.650520 2.668734 3.409614 39 H 6.174078 5.879811 4.631003 2.672197 3.408886 40 H 3.759465 4.019538 2.676206 4.599098 2.149676 41 H 4.896232 7.126166 6.260588 9.700336 6.872708 42 H 7.646986 10.046879 9.614053 13.867107 10.585903 43 H 6.504086 8.747436 8.633557 13.562946 9.826848 44 H 3.391432 5.109545 4.977092 9.821787 6.082559 45 H 2.538209 3.849270 3.472360 8.064361 4.411439 46 H 2.756822 4.810504 4.181088 8.530483 5.062611 47 H 2.706701 4.539037 4.424705 9.430119 5.597850 48 H 3.435199 5.730145 5.403036 10.201328 6.510455 21 22 23 24 25 21 C 0.000000 22 C 1.385764 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788984 2.426246 1.401193 0.000000 25 C 2.415529 2.790330 2.412739 1.386619 0.000000 26 C 7.975648 9.012552 8.975390 7.880566 6.677090 27 C 8.646576 9.546539 9.309495 8.104708 7.031270 28 C 10.033023 10.931837 10.671211 9.446761 8.399178 29 C 10.788088 11.788047 11.655178 10.485164 9.354451 30 C 10.265616 11.368037 11.398225 10.320344 9.097928 31 C 8.907666 10.035963 10.126918 9.098825 7.842451 32 H 7.632133 8.048631 7.783611 7.056359 6.585938 33 H 8.966653 9.908807 9.955028 9.057179 8.022080 34 H 5.059163 5.944370 5.794407 4.690230 3.510812 35 H 6.794616 8.062195 8.387706 7.527983 6.154107 36 H 2.941704 4.261030 5.276066 5.281319 4.282394 37 H 1.085940 2.137168 3.392439 3.874595 3.402944 38 H 2.151587 1.085309 2.155608 3.407152 3.875565 39 H 3.874280 3.407470 2.155031 1.085332 2.151541 40 H 3.395985 3.875075 3.398711 2.147727 1.084791 41 H 8.200083 8.983822 8.614958 7.359588 6.389597 42 H 11.867242 12.855012 12.693459 11.504190 10.396501 43 H 10.993486 12.148781 12.262618 11.230472 9.974639 44 H 7.022149 8.177498 8.504882 7.747298 6.519851 45 H 5.322389 6.428740 6.752945 6.059690 4.874093 46 H 6.428448 7.405897 7.267620 6.096707 4.869891 47 H 6.816119 7.961852 8.090096 7.101218 5.790909 48 H 7.825352 8.917798 8.899256 7.772817 6.496144 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409856 1.387972 0.000000 29 C 2.824719 2.430121 1.388413 0.000000 30 C 2.443736 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.573078 5.487729 6.306317 7.116599 7.183233 33 H 2.988337 3.373883 3.747365 3.804518 3.455499 34 H 3.193824 3.607848 4.995302 5.875799 5.633310 35 H 2.757830 4.046265 5.008816 5.057932 4.096856 36 H 7.271688 8.299369 9.595154 10.015134 9.187268 37 H 8.268048 9.080212 10.452407 11.092243 10.445092 38 H 9.985437 10.562151 11.947769 12.774773 12.310716 39 H 8.115315 8.154747 9.442787 10.574481 10.551430 40 H 5.871513 6.114701 7.461240 8.463570 8.295443 41 H 2.145098 1.082991 2.151093 3.407636 3.872055 42 H 3.909125 3.405645 2.147493 1.084668 2.166725 43 H 3.411423 3.873662 3.386643 2.167078 1.085048 44 H 2.710856 3.936759 4.860513 4.909572 3.989473 45 H 3.451531 4.468538 5.684402 6.098665 5.398915 46 H 3.328885 3.691491 4.799973 5.505412 5.269156 47 H 4.015088 4.758763 5.696674 6.021183 5.451652 48 H 2.668051 3.214299 3.982676 4.302930 3.905879 31 32 33 34 35 31 C 0.000000 32 H 6.464537 0.000000 33 H 3.022663 4.157394 0.000000 34 H 4.431355 4.802110 4.800344 0.000000 35 H 2.815474 7.095042 4.787575 3.515648 0.000000 36 H 7.816366 8.571257 8.516134 5.221910 5.213313 37 H 9.064777 8.088239 9.151256 5.583067 6.806516 38 H 10.964825 8.785946 10.747997 6.963836 8.935636 39 H 9.406896 7.123641 9.326809 4.988363 8.068035 40 H 7.096914 6.267308 7.439488 2.748532 5.605444 41 H 3.370409 5.086043 3.910911 3.164154 4.530088 42 H 3.392306 7.889580 4.566523 6.930103 6.068659 43 H 2.136293 7.999825 4.032753 6.554477 4.565650 44 H 2.767115 5.160207 2.733932 3.625204 2.602011 45 H 4.082665 4.580416 3.813410 2.538546 3.036517 46 H 4.263884 7.235393 6.099102 2.666888 3.062578 47 H 4.444621 8.479905 6.764690 3.925513 2.526013 48 H 3.091864 7.762980 5.617248 3.760546 2.483225 36 37 38 39 40 36 H 0.000000 37 H 2.332914 0.000000 38 H 4.731878 2.467933 0.000000 39 H 6.294964 4.959832 4.299596 0.000000 40 H 4.745413 4.296656 4.960330 2.483434 0.000000 41 H 8.201223 8.745507 10.020329 7.307881 5.431945 42 H 11.083711 12.176796 13.845816 11.552099 9.486347 43 H 9.693988 11.088877 13.060269 11.514011 9.212788 44 H 5.998300 7.016296 8.976886 8.276461 6.095092 45 H 4.749929 5.399651 7.237789 6.653307 4.589445 46 H 5.826801 6.875246 8.439534 6.315153 3.969730 47 H 5.438854 7.021469 8.906414 7.504360 5.102276 48 H 6.735139 8.116910 9.916504 8.028517 5.639621 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956566 2.528133 0.000000 44 H 4.422742 5.904268 4.471583 0.000000 45 H 4.544098 7.153390 6.046939 1.775771 0.000000 46 H 3.530367 6.472305 6.104230 4.763855 4.385121 47 H 4.926476 6.948017 6.033010 4.946451 4.831870 48 H 3.568366 5.210765 4.607065 4.432348 4.733921 46 47 48 46 H 0.000000 47 H 1.777597 0.000000 48 H 1.772237 1.774855 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343167 0.0739888 0.0660872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9910822455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9367152594 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000250 0.000371 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245555 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003758 -0.000018985 0.000001701 2 9 -0.000001386 -0.000002110 0.000000147 3 9 -0.000001449 -0.000000188 0.000001114 4 8 0.000002320 -0.000001987 -0.000001821 5 7 -0.000013060 0.000018135 0.000013811 6 7 0.000002268 -0.000004554 -0.000002704 7 7 -0.000001835 -0.000002234 -0.000001116 8 7 0.000002171 -0.000001220 -0.000001007 9 7 -0.009851072 0.005803981 -0.008818619 10 6 -0.000000272 0.000000057 0.000001048 11 6 0.000003626 -0.000005950 -0.000006219 12 6 -0.000000172 -0.000012525 -0.000001810 13 6 0.000002140 -0.000018369 -0.000003594 14 6 0.000003074 -0.000005765 -0.000003098 15 6 -0.000004744 -0.000007365 0.000006634 16 6 0.000005760 0.000013760 0.000004761 17 6 -0.000003383 0.000016165 0.000005570 18 6 0.000010613 -0.000016618 -0.000005427 19 6 0.009586281 -0.005644314 0.008582908 20 6 -0.000030489 0.000010666 -0.000020874 21 6 0.000019557 -0.000019283 0.000041311 22 6 -0.000128064 0.000061131 0.000057544 23 6 0.000313690 -0.000186111 0.000282762 24 6 0.000025637 0.000005211 -0.000151287 25 6 0.000043041 -0.000014813 0.000015310 26 6 0.000009651 0.000031156 0.000010715 27 6 -0.000004966 -0.000012100 -0.000003800 28 6 0.000002295 -0.000000340 -0.000000918 29 6 -0.000002506 -0.000004602 -0.000001878 30 6 0.000000891 0.000000224 -0.000000022 31 6 0.000005341 0.000007760 0.000002664 32 1 -0.000001189 0.000001021 0.000001109 33 1 -0.000003522 0.000006767 0.000005390 34 1 0.000002123 0.000005071 -0.000002357 35 1 0.000006017 0.000004644 -0.000009270 36 1 -0.000001882 -0.000000271 -0.000000214 37 1 0.000002011 -0.000004928 0.000003703 38 1 0.000000140 -0.000004702 -0.000005480 39 1 -0.000002557 0.000004281 0.000004496 40 1 0.000005190 -0.000001509 0.000002172 41 1 0.000000261 -0.000000380 -0.000000338 42 1 0.000001129 0.000001006 0.000000511 43 1 0.000000458 -0.000000126 -0.000000198 44 1 -0.000002025 -0.000003050 -0.000001842 45 1 0.000001415 0.000003473 0.000001547 46 1 0.000000685 -0.000000579 -0.000000218 47 1 -0.000000294 0.000000529 -0.000003065 48 1 0.000000841 -0.000000061 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851072 RMS 0.001679514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439330 RMS 0.000895898 Search for a local minimum. Step number 69 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314320 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59954 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95495 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89659 0.00000 0.00000 0.00000 0.00000 2.89660 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06710 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61872 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86084 -0.00000 0.00000 -0.00000 -0.00000 1.86083 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26123 0.00000 0.00000 0.00000 0.00000 2.26123 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91287 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92149 -0.00000 0.00000 -0.00001 -0.00001 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86858 0.00000 0.00000 0.00000 0.00000 1.86858 A24 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A25 1.89891 0.00000 0.00000 0.00001 0.00001 1.89892 A26 1.93055 -0.00000 0.00000 -0.00002 -0.00002 1.93053 A27 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A28 1.91468 0.00000 0.00000 0.00001 0.00001 1.91469 A29 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91575 -0.00000 0.00000 -0.00001 -0.00001 1.91574 A31 1.91173 -0.00000 0.00000 -0.00000 -0.00000 1.91173 A32 1.89459 0.00000 0.00000 0.00000 0.00000 1.89460 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93362 0.00000 0.00000 0.00000 0.00000 1.93362 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89420 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11220 0.00000 0.00000 0.00000 0.00000 2.11220 A44 2.24369 0.00000 0.00000 0.00001 0.00001 2.24370 A45 1.99058 0.00001 0.00000 0.00002 0.00002 1.99060 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20931 -0.00000 0.00000 -0.00001 -0.00001 2.20931 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08913 -0.00001 0.00000 -0.00004 -0.00004 2.08908 A50 2.07667 0.00002 0.00000 0.00008 0.00008 2.07676 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09490 0.00000 0.00000 0.00001 0.00001 2.09491 A53 2.08027 -0.00001 0.00000 -0.00003 -0.00003 2.08023 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10643 A64 2.07888 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09787 -0.00001 0.00000 -0.00003 -0.00003 2.09784 A66 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14477 D1 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00092 D2 -3.13955 -0.00000 0.00000 -0.00001 -0.00001 -3.13956 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10407 -0.00000 0.00000 -0.00001 -0.00001 -3.10409 D5 1.19151 -0.00000 0.00000 -0.00001 -0.00001 1.19150 D6 -0.92650 -0.00000 0.00000 -0.00001 -0.00001 -0.92651 D7 -3.03021 0.00000 0.00000 0.00000 0.00000 -3.03021 D8 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D9 3.04865 -0.00001 0.00000 -0.00002 -0.00002 3.04863 D10 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12922 0.00000 0.00000 0.00001 0.00001 3.12923 D12 -3.03887 0.00001 0.00000 0.00002 0.00002 -3.03885 D13 0.10541 0.00001 0.00000 0.00003 0.00003 0.10544 D14 -1.58872 0.00001 0.00000 0.00003 0.00003 -1.58869 D15 2.55426 0.00001 0.00000 0.00002 0.00002 2.55429 D16 0.50201 0.00001 0.00000 0.00003 0.00003 0.50204 D17 1.42435 0.00000 0.00000 0.00001 0.00001 1.42436 D18 -0.71585 0.00000 0.00000 0.00000 0.00000 -0.71585 D19 -2.76810 0.00000 0.00000 0.00000 0.00000 -2.76810 D20 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01040 D25 -3.13400 -0.00000 0.00000 -0.00001 -0.00001 -3.13401 D26 -0.00702 -0.00000 0.00000 -0.00001 -0.00001 -0.00702 D27 3.13159 0.00000 0.00000 0.00001 0.00001 3.13160 D28 0.01397 0.00000 0.00000 0.00001 0.00001 0.01397 D29 -3.14110 0.00001 0.00000 0.00003 0.00003 -3.14107 D30 0.88116 0.00000 0.00000 0.00001 0.00001 0.88116 D31 3.00758 0.00000 0.00000 0.00001 0.00001 3.00759 D32 -1.16151 0.00000 0.00000 0.00000 0.00000 -1.16151 D33 3.01113 0.00000 0.00000 0.00001 0.00001 3.01113 D34 -1.14563 0.00000 0.00000 0.00001 0.00001 -1.14562 D35 0.96846 0.00000 0.00000 0.00000 0.00000 0.96847 D36 -1.17295 0.00000 0.00000 0.00001 0.00001 -1.17294 D37 0.95347 0.00000 0.00000 0.00001 0.00001 0.95349 D38 3.06757 0.00000 0.00000 0.00000 0.00000 3.06757 D39 -1.02070 0.00001 0.00000 0.00003 0.00003 -1.02067 D40 1.09875 0.00001 0.00000 0.00002 0.00002 1.09877 D41 -3.11929 0.00001 0.00000 0.00003 0.00003 -3.11926 D42 3.14050 0.00001 0.00000 0.00003 0.00003 3.14053 D43 -1.02323 0.00001 0.00000 0.00002 0.00002 -1.02321 D44 1.04191 0.00001 0.00000 0.00003 0.00003 1.04194 D45 1.04558 0.00001 0.00000 0.00002 0.00002 1.04561 D46 -3.11815 0.00001 0.00000 0.00002 0.00002 -3.11813 D47 -1.05301 0.00001 0.00000 0.00003 0.00003 -1.05298 D48 -0.05040 0.00002 0.00000 0.00005 0.00005 -0.05035 D49 3.13881 0.00001 0.00000 0.00002 0.00002 3.13883 D50 2.02572 0.00001 0.00000 0.00005 0.00005 2.02578 D51 -1.06825 0.00001 0.00000 0.00002 0.00002 -1.06823 D52 -2.15307 0.00002 0.00000 0.00005 0.00005 -2.15301 D53 1.03614 0.00001 0.00000 0.00002 0.00002 1.03617 D54 0.99787 0.00000 0.00000 0.00001 0.00001 0.99788 D55 3.09710 0.00000 0.00000 0.00001 0.00001 3.09711 D56 -1.08710 0.00000 0.00000 0.00000 0.00000 -1.08710 D57 -1.12095 -0.00000 0.00000 -0.00000 -0.00000 -1.12095 D58 0.97828 -0.00000 0.00000 -0.00000 -0.00000 0.97828 D59 3.07726 -0.00000 0.00000 -0.00001 -0.00001 3.07726 D60 3.08369 0.00000 0.00000 0.00000 0.00000 3.08369 D61 -1.10027 0.00000 0.00000 0.00001 0.00001 -1.10026 D62 0.99871 0.00000 0.00000 0.00000 0.00000 0.99871 D63 2.33362 0.00002 0.00000 0.00006 0.00006 2.33368 D64 -0.80470 0.00001 0.00000 0.00004 0.00004 -0.80466 D65 -1.81792 0.00002 0.00000 0.00006 0.00006 -1.81786 D66 1.32694 0.00001 0.00000 0.00004 0.00004 1.32698 D67 0.27113 0.00001 0.00000 0.00005 0.00005 0.27118 D68 -2.86720 0.00001 0.00000 0.00003 0.00003 -2.86717 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 -3.14132 -0.00001 0.00000 -0.00003 -0.00003 -3.14134 D71 3.09545 0.00000 0.00000 0.00001 0.00001 3.09546 D72 -0.03152 -0.00000 0.00000 -0.00001 -0.00001 -0.03153 D73 2.84448 0.00001 0.00000 0.00004 0.00004 2.84452 D74 -0.29685 0.00002 0.00000 0.00006 0.00006 -0.29679 D75 -0.31244 0.00002 0.00000 0.00006 0.00006 -0.31238 D76 2.82942 0.00002 0.00000 0.00008 0.00008 2.82950 D77 3.12812 0.00001 0.00000 0.00002 0.00002 3.12813 D78 -0.03756 0.00001 0.00000 0.00002 0.00002 -0.03754 D79 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10377 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13140 -0.00001 0.00000 -0.00003 -0.00003 -3.13143 D82 0.00365 -0.00000 0.00000 -0.00001 -0.00001 0.00364 D83 0.01045 -0.00000 0.00000 -0.00001 -0.00001 0.01044 D84 -3.13769 0.00000 0.00000 0.00001 0.00001 -3.13768 D85 0.00696 0.00000 0.00000 0.00001 0.00001 0.00697 D86 3.13722 0.00000 0.00000 0.00001 0.00001 3.13723 D87 -3.11075 0.00000 0.00000 0.00001 0.00001 -3.11075 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D90 0.00325 -0.00000 0.00000 -0.00001 -0.00001 0.00324 D91 0.01103 -0.00000 0.00000 -0.00001 -0.00001 0.01102 D92 -3.12713 -0.00000 0.00000 -0.00000 -0.00000 -3.12713 D93 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D94 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D95 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D98 -3.13543 -0.00000 0.00000 -0.00001 -0.00001 -3.13543 D99 3.13895 0.00000 0.00000 0.00001 0.00001 3.13896 D100 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00397 D101 -3.09722 -0.00001 0.00000 -0.00003 -0.00003 -3.09725 D102 0.02951 -0.00001 0.00000 -0.00002 -0.00002 0.02949 D103 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D104 3.12588 0.00000 0.00000 0.00001 0.00001 3.12589 D105 -0.03545 0.00001 0.00000 0.00002 0.00002 -0.03543 D106 3.09435 0.00001 0.00000 0.00003 0.00003 3.09438 D107 -3.13073 -0.00000 0.00000 -0.00001 -0.00001 -3.13074 D108 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D109 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D110 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D111 0.01481 -0.00000 0.00000 -0.00000 -0.00000 0.01480 D112 -3.12429 -0.00000 0.00000 -0.00001 -0.00001 -3.12430 D113 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D114 -0.00139 -0.00000 0.00000 -0.00001 -0.00001 -0.00139 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00008 -0.00000 0.00000 -0.00001 -0.00001 0.00007 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13945 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D120 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D121 3.13132 0.00000 0.00000 0.00001 0.00001 3.13134 D122 0.00132 0.00000 0.00000 0.00001 0.00001 0.00132 D123 -0.01009 0.00000 0.00000 0.00001 0.00001 -0.01008 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032913 0.000006 NO RMS Displacement 0.003143 0.000004 NO Predicted change in Energy=-9.211262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996093 7.965305 6.678735 2 9 0 -2.065151 10.760579 2.810207 3 9 0 2.431797 9.546553 0.022077 4 8 0 1.047742 8.400939 4.457596 5 7 0 1.086691 11.118240 5.116969 6 7 0 2.048576 10.819013 6.013739 7 7 0 2.792666 12.359508 4.529035 8 7 0 -0.521706 7.364230 6.469281 9 7 0 3.797567 4.335692 11.940520 10 6 0 3.045310 11.591322 5.619870 11 6 0 1.551502 12.027149 4.236498 12 6 0 -0.157819 10.397474 5.118318 13 6 0 -0.093815 9.162233 4.176100 14 6 0 -1.385471 8.298361 4.350669 15 6 0 -1.352270 7.071849 3.431930 16 6 0 -1.510713 7.858277 5.780698 17 6 0 -2.200880 7.298891 8.046256 18 6 0 -0.883713 7.048344 7.758272 19 6 0 3.018255 4.794747 11.242804 20 6 0 0.117341 6.480504 8.667741 21 6 0 -0.082195 6.468946 10.055448 22 6 0 0.863931 5.915289 10.903056 23 6 0 2.039792 5.366591 10.371415 24 6 0 2.254535 5.384048 8.986681 25 6 0 1.299816 5.936963 8.146858 26 6 0 0.035961 9.646848 2.741162 27 6 0 1.182011 9.353788 2.002828 28 6 0 1.319665 9.842594 0.711091 29 6 0 0.345789 10.629503 0.111064 30 6 0 -0.802679 10.929543 0.837689 31 6 0 -0.937082 10.437634 2.126691 32 1 0 3.989949 11.605253 6.145504 33 1 0 0.956352 12.408100 3.418479 34 1 0 0.911083 8.009253 5.339799 35 1 0 -2.250557 8.919353 4.100595 36 1 0 -2.738610 7.104738 8.963476 37 1 0 -0.975761 6.917006 10.479756 38 1 0 0.708552 5.911416 11.977168 39 1 0 3.168000 4.961771 8.580250 40 1 0 1.457894 5.948184 7.073708 41 1 0 1.965379 8.755360 2.451257 42 1 0 0.490689 10.996230 -0.899391 43 1 0 -1.596407 11.539929 0.419652 44 1 0 -0.968215 11.065647 4.821414 45 1 0 -0.326697 10.073347 6.146993 46 1 0 -0.458397 6.479365 3.637975 47 1 0 -2.234985 6.445893 3.588263 48 1 0 -1.326986 7.381210 2.383761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862687 0.000000 3 F 8.733466 5.428634 0.000000 4 O 4.634203 4.239327 4.785589 0.000000 5 N 5.389734 3.922139 5.498857 2.796429 0.000000 6 N 5.833914 5.214286 6.137265 3.044722 1.348687 7 N 7.578916 5.395306 5.324999 4.326677 2.190152 8 N 2.554946 5.225536 7.419714 2.754054 4.302125 9 N 9.328145 12.610046 13.079284 8.948851 9.995632 10 C 7.125149 5.890768 5.991056 3.939505 2.076754 11 C 6.568388 4.088848 4.968864 3.667704 1.348108 12 C 4.050450 3.016146 5.779433 2.424064 1.438162 13 C 4.014852 2.882107 4.876712 1.400700 2.470788 14 C 2.850425 2.982869 5.904763 2.437721 3.827600 15 C 3.747287 3.808079 5.663076 2.928913 5.016091 16 C 1.739045 4.189818 7.180207 2.931003 4.220711 17 C 1.716562 6.278369 9.534208 4.964528 5.828917 18 C 2.543298 6.297605 8.779656 4.056414 5.236700 19 C 8.188745 11.512639 12.199521 7.932628 9.013510 20 C 3.981740 7.575818 9.460702 4.720069 5.920830 21 C 4.704474 8.651228 10.791679 6.028707 6.882645 22 C 6.078424 9.876769 11.577564 6.910586 7.784544 23 C 6.763825 10.154680 11.168462 6.720468 7.848507 24 C 6.289562 9.258272 9.885444 5.574100 7.015660 25 C 4.972362 7.941670 8.962287 4.443577 6.005938 26 C 5.246467 2.379040 3.625398 2.349923 2.985547 27 C 6.422503 3.629736 2.350000 2.636632 3.580538 28 C 7.600181 4.087292 1.341349 4.023507 4.592745 29 C 7.835843 3.621489 2.352047 4.934731 5.083983 30 C 6.907648 2.348023 3.611055 4.787653 4.681620 31 C 5.574320 1.357950 4.070966 3.677060 3.674322 32 H 7.895463 6.964331 6.645482 4.666180 3.118329 33 H 6.781558 3.494825 4.679843 4.140707 2.136725 34 H 4.130460 4.777719 5.740560 0.974873 3.121905 35 H 2.848305 2.256012 6.241164 3.357824 4.123754 36 H 2.454977 7.188980 10.613396 6.026571 6.748092 37 H 4.430399 8.647648 11.308803 6.524036 7.117834 38 H 6.783527 10.735035 12.613802 7.928225 8.620692 39 H 7.115688 9.711099 9.736763 5.772318 7.363985 40 H 4.905383 7.331332 7.976355 3.609470 5.540406 41 H 6.565970 4.516073 2.597007 2.234517 3.668967 42 H 8.875368 4.510983 2.592019 5.978557 6.047040 43 H 7.342560 2.557706 4.511988 5.757584 5.426014 44 H 4.144159 2.311123 6.074649 3.361118 2.076717 45 H 3.442712 3.824742 6.738056 2.745924 2.037257 46 H 4.230146 4.647112 5.552980 2.575399 5.108217 47 H 3.526885 4.387565 6.641583 3.918449 5.933068 48 H 4.644769 3.485238 4.939100 3.313604 5.221269 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330057 6.300986 0.000000 9 N 8.956515 10.969119 7.600173 0.000000 10 C 1.321012 1.357888 5.595839 9.651978 0.000000 11 C 2.205733 1.317774 5.570128 11.115542 2.082096 12 C 2.418192 3.591963 3.340372 9.946493 3.454976 13 C 3.272869 4.321910 2.945264 9.936023 4.223630 14 C 4.572983 5.829371 2.471276 10.008620 5.664476 15 C 5.680909 6.807605 3.162408 10.315206 6.674686 16 C 4.635602 6.351914 1.302445 8.861707 5.892269 17 C 5.880499 7.931973 2.304505 7.741267 7.199640 18 C 5.085240 7.221648 1.375620 6.838426 6.375628 19 C 8.035869 10.116877 6.474573 1.142307 8.821085 20 C 5.440226 7.671307 2.454095 5.371719 6.631967 21 C 6.308619 8.573493 3.722270 4.812154 7.462866 22 C 7.025334 9.266937 4.865982 3.489653 8.055298 23 C 6.979851 9.143364 5.077251 2.571890 7.895285 24 C 6.198359 8.295616 4.238625 3.493589 7.105701 25 C 5.380080 7.521060 2.858199 4.816088 6.434609 26 C 4.016759 4.260803 4.406837 11.268818 4.596098 27 C 4.357203 4.243853 5.177856 11.435914 4.643429 28 C 5.440843 4.804299 6.533734 12.750139 5.489263 29 C 6.146297 5.338408 7.200103 13.837011 6.209626 30 C 5.910445 5.347649 6.671224 13.708173 6.173672 31 C 4.916171 4.834861 5.336332 12.488468 5.421507 32 H 2.098682 2.148338 6.200495 9.298696 1.081123 33 H 3.233191 2.146566 6.077226 12.077312 3.142768 34 H 3.105291 4.808577 1.935115 8.086802 4.179064 35 H 5.074581 6.119831 3.319339 10.911196 6.123220 36 H 6.738987 8.824506 3.347089 7.697534 8.047538 37 H 6.657146 8.901290 4.060799 5.619758 7.850907 38 H 7.838537 10.069564 5.827609 3.467891 8.839514 39 H 6.492101 8.442733 4.882820 3.475592 7.261532 40 H 5.019703 7.025813 2.507855 5.635606 6.039746 41 H 4.117871 4.241633 4.925987 10.627158 4.387372 42 H 7.088707 6.051895 8.277300 14.837841 7.027160 43 H 6.715611 6.068172 7.428961 14.619384 6.970685 44 H 3.253228 3.987955 4.076190 10.894340 4.125802 45 H 2.493130 4.192225 2.735181 9.137571 3.735310 46 H 5.546324 6.777867 2.967033 9.572921 6.506610 47 H 6.584527 7.818770 3.475475 10.516883 7.647508 48 H 6.032383 6.808611 4.164160 11.263563 6.878547 11 12 13 14 15 11 C 0.000000 12 C 2.520957 0.000000 13 C 3.304309 1.554893 0.000000 14 C 4.747916 2.550038 1.563690 0.000000 15 C 5.799502 3.915406 2.550922 1.532813 0.000000 16 C 5.398260 2.952387 2.506519 1.501447 2.481992 17 C 7.138001 4.727381 4.784336 3.914230 4.697200 18 C 6.566709 4.325847 4.233724 3.664159 4.351704 19 C 10.175821 8.887481 8.871201 8.897732 9.235607 20 C 7.242790 5.293087 5.235561 4.919366 5.470207 21 C 8.211136 6.309857 6.466889 6.131051 6.771083 22 C 9.070313 7.388988 7.530728 7.326160 7.878255 23 C 9.068553 7.598309 7.572390 7.521774 7.910148 24 C 8.196907 6.776291 6.552184 6.575369 6.834689 25 C 7.241866 5.585062 5.302027 5.215172 5.527393 26 C 3.193545 2.500373 1.520112 2.535626 3.005822 27 C 3.503236 3.548338 2.527357 3.635691 3.697588 28 C 4.153856 4.681292 3.803565 4.790505 4.713728 29 C 4.519554 5.037862 4.344037 5.138651 5.154460 30 C 4.277711 4.361506 3.843289 4.427618 4.681233 31 C 3.629172 3.091714 2.556917 3.118272 3.633805 32 H 3.125432 4.440475 5.150148 6.561411 7.513624 33 H 1.080964 2.858924 3.494638 4.821107 5.814249 34 H 4.215554 2.625872 1.921816 2.517166 3.105070 35 H 4.912486 2.756838 2.171688 1.093866 2.160394 36 H 8.060987 5.682238 5.843560 4.953151 5.702720 37 H 8.454519 6.444199 6.749441 6.296167 7.059574 38 H 9.901047 8.241307 8.489303 8.261109 8.866492 39 H 8.449900 7.252097 6.905060 7.053814 7.168715 40 H 6.709123 5.121548 4.597177 4.585085 4.735208 41 H 3.750064 3.783877 2.716783 3.878764 3.847431 42 H 5.344667 6.082096 5.428241 6.193675 6.128426 43 H 4.971421 5.045018 4.692774 5.099525 5.394179 44 H 2.759635 1.091489 2.191801 2.837882 4.246008 45 H 3.315866 1.091673 2.183754 2.738313 4.175208 46 H 5.930921 4.199207 2.760485 2.162439 1.092017 47 H 6.775552 4.719182 3.508370 2.175907 1.093364 48 H 5.770882 4.235871 2.811625 2.171016 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433515 0.000000 18 C 2.227087 1.371364 0.000000 19 C 7.728607 6.612717 5.696141 0.000000 20 C 3.589406 2.535774 1.466863 4.229424 0.000000 21 C 4.716396 3.035537 2.501030 3.718272 1.402026 22 C 5.970987 4.412339 3.771968 2.451970 2.423530 23 C 6.315795 5.208017 4.266578 1.429586 2.799843 24 C 5.529668 4.939812 3.758653 2.453698 2.423125 25 C 4.145990 3.757637 2.480718 3.720561 1.401785 26 C 3.850970 6.217747 5.724458 10.233029 6.719874 27 C 4.874384 7.224235 6.535091 10.465839 7.335554 28 C 6.135916 8.524629 7.894647 11.801819 8.721096 29 C 6.578073 8.974730 8.533239 12.849206 9.512261 30 C 5.862366 8.191462 7.935033 12.668926 9.052630 31 C 4.509313 6.818368 6.573039 11.427615 7.717255 32 H 6.665598 7.777145 6.864330 8.562105 6.900857 33 H 5.689234 7.582114 7.137691 11.110115 7.962104 34 H 2.466228 4.184953 3.161273 7.044054 3.747306 35 H 2.120377 4.265748 4.329843 9.786926 5.693308 36 H 3.493655 1.080806 2.212768 6.608547 2.938296 37 H 4.822169 2.751123 2.726206 4.586763 2.160741 38 H 6.863792 5.083498 4.650484 2.668515 3.409647 39 H 6.173945 5.879809 4.630963 2.671987 3.408919 40 H 3.759383 4.019563 2.676210 4.598533 2.149741 41 H 4.896239 7.126221 6.260642 9.699809 6.872765 42 H 7.646957 10.046863 9.614047 13.866502 10.585896 43 H 6.504054 8.747393 8.633517 13.562198 9.826785 44 H 3.391423 5.109552 4.977047 9.820915 6.082450 45 H 2.538228 3.849333 3.472338 8.063474 4.411334 46 H 2.756815 4.810490 4.181085 8.529858 5.062611 47 H 2.706690 4.538994 4.424687 9.429465 5.597833 48 H 3.435190 5.730123 5.403022 10.200664 6.510434 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789189 2.426621 1.401395 0.000000 25 C 2.415714 2.790536 2.412787 1.386545 0.000000 26 C 7.975700 9.012579 8.975338 7.880358 6.676985 27 C 8.646687 9.546649 9.309498 8.104526 7.031193 28 C 10.033130 10.931952 10.671225 9.446587 8.399106 29 C 10.788150 11.788103 11.655157 10.484974 9.354362 30 C 10.265627 11.368024 11.398158 10.320133 9.097819 31 C 8.907665 10.035927 10.126832 9.098605 7.842332 32 H 7.632278 8.048726 7.783466 7.056014 6.585723 33 H 8.966687 9.908786 9.954899 9.056901 8.021917 34 H 5.059297 5.944471 5.794377 4.690023 3.510710 35 H 6.794598 8.062129 8.387634 7.527820 6.154027 36 H 2.941628 4.260876 5.276037 5.281365 4.282458 37 H 1.085935 2.137074 3.392504 3.874796 3.403108 38 H 2.151541 1.085299 2.155801 3.407520 3.875760 39 H 3.874475 3.407838 2.155228 1.085322 2.151498 40 H 3.396150 3.875278 3.398783 2.147639 1.084788 41 H 8.200242 8.983991 8.614998 7.359424 6.389539 42 H 11.867307 12.855078 12.693448 11.504006 10.396417 43 H 10.993465 12.148729 12.262530 11.230255 9.974520 44 H 7.022093 8.177366 8.504695 7.747008 6.519658 45 H 5.322359 6.428622 6.752745 6.059382 4.873877 46 H 6.428499 7.405953 7.267629 6.096587 4.869861 47 H 6.816122 7.961848 8.090102 7.101142 5.790908 48 H 7.825375 8.917815 8.899241 7.772676 6.496093 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824716 2.430121 1.388414 0.000000 30 C 2.443734 2.789185 2.387850 1.391757 0.000000 31 C 1.396327 2.383404 2.729633 2.396940 1.386205 32 H 5.573053 5.487747 6.306363 7.116632 7.183228 33 H 2.988376 3.373990 3.747501 3.804628 3.455546 34 H 3.193818 3.607845 4.995299 5.875793 5.633300 35 H 2.757802 4.046218 5.008752 5.057863 4.096800 36 H 7.271709 8.299404 9.595171 10.015123 9.187240 37 H 8.268099 9.080319 10.452505 11.092290 10.445089 38 H 9.985471 10.562269 11.947891 12.774833 12.310703 39 H 8.115083 8.154535 9.442587 10.574270 10.551202 40 H 5.871368 6.114578 7.461128 8.463447 8.295304 41 H 2.145099 1.082991 2.151093 3.407637 3.872056 42 H 3.909122 3.405645 2.147493 1.084667 2.166724 43 H 3.411421 3.873664 3.386644 2.167078 1.085048 44 H 2.710869 3.936795 4.860556 4.909606 3.989486 45 H 3.451537 4.468564 5.684433 6.098688 5.398921 46 H 3.328905 3.691470 4.799944 5.505403 5.269176 47 H 4.015082 4.758709 5.696598 6.021121 5.451631 48 H 2.668047 3.214225 3.982587 4.302875 3.905881 31 32 33 34 35 31 C 0.000000 32 H 6.464505 0.000000 33 H 3.022672 4.157396 0.000000 34 H 4.431344 4.802061 4.800351 0.000000 35 H 2.815438 7.095043 4.787578 3.515662 0.000000 36 H 7.816350 8.571413 8.516184 5.222015 5.213313 37 H 9.064768 8.088491 9.151328 5.583220 6.806482 38 H 10.964792 8.786106 10.747998 6.963950 8.935571 39 H 9.406657 7.123163 9.326472 4.988121 8.067871 40 H 7.096763 6.267000 7.439271 2.748354 5.605342 41 H 3.370410 5.086082 3.911031 3.164157 4.530047 42 H 3.392304 7.889630 4.566642 6.930098 6.068583 43 H 2.136293 7.999814 4.032774 6.554466 4.565597 44 H 2.767111 5.160211 2.733929 3.625193 2.602030 45 H 4.082659 4.580412 3.813408 2.538532 3.036559 46 H 4.263919 7.235344 6.099147 2.666878 3.062580 47 H 4.444630 8.479874 6.764715 3.925521 2.526011 48 H 3.091899 7.762927 5.617286 3.760525 2.483221 36 37 38 39 40 36 H 0.000000 37 H 2.332807 0.000000 38 H 4.731732 2.467866 0.000000 39 H 6.295015 4.960023 4.299973 0.000000 40 H 4.745470 4.296796 4.960522 2.483373 0.000000 41 H 8.201284 8.745665 10.020510 7.307679 5.431835 42 H 11.083692 12.176844 13.845886 11.551895 9.486230 43 H 9.693940 11.088838 13.060214 11.513779 9.212645 44 H 5.998314 7.016275 8.976773 8.276136 6.094855 45 H 4.750004 5.399686 7.237703 6.652959 4.589176 46 H 5.826785 6.875257 8.439578 6.315056 3.969709 47 H 5.438807 7.021415 8.906391 7.504319 5.102293 48 H 6.735114 8.116894 9.916509 8.028391 5.639567 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.422787 5.904306 4.471586 0.000000 45 H 4.544136 7.153416 6.046939 1.775771 0.000000 46 H 3.530318 6.472289 6.104259 4.763866 4.385114 47 H 4.926406 6.947942 6.032999 4.946463 4.831882 48 H 3.568265 5.210701 4.607088 4.432375 4.733930 46 47 48 46 H 0.000000 47 H 1.777598 0.000000 48 H 1.772236 1.774853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344625 0.0740439 0.0661401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8797933812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8254454729 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000541 0.000195 -0.000296 Rot= 1.000000 0.000001 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156603 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004995 -0.000003159 -0.000031342 2 9 0.000001433 -0.000000296 -0.000004855 3 9 0.000006531 -0.000001648 -0.000004517 4 8 0.000006407 0.000007699 -0.000016022 5 7 -0.000005890 0.000020545 0.000014605 6 7 0.000001200 -0.000000039 -0.000007786 7 7 0.000006573 0.000002079 -0.000000624 8 7 -0.000005627 0.000011781 0.000003419 9 7 0.035458615 -0.020881253 0.031741732 10 6 -0.000003149 0.000000572 -0.000001240 11 6 -0.000000154 -0.000011472 -0.000001964 12 6 -0.000006520 -0.000016129 0.000000295 13 6 -0.000002471 -0.000026946 -0.000001261 14 6 0.000003819 -0.000010187 -0.000000548 15 6 -0.000003016 -0.000001216 0.000002873 16 6 -0.000025564 0.000021888 0.000004143 17 6 0.000031826 0.000003711 -0.000001604 18 6 -0.000042603 -0.000003346 -0.000012965 19 6 -0.034501682 0.020325103 -0.030887677 20 6 0.000088703 -0.000052259 0.000086084 21 6 -0.000079059 0.000052356 -0.000152897 22 6 0.000459903 -0.000215577 -0.000206952 23 6 -0.001132215 0.000664898 -0.001016971 24 6 -0.000084812 -0.000003964 0.000546722 25 6 -0.000143825 0.000079926 -0.000051798 26 6 0.000013067 0.000031205 0.000013835 27 6 -0.000006467 -0.000010457 -0.000005558 28 6 -0.000006461 0.000001560 0.000003905 29 6 -0.000000378 -0.000004798 -0.000002500 30 6 -0.000000285 0.000000478 0.000000207 31 6 0.000002582 0.000007721 0.000004381 32 1 -0.000000982 0.000001111 0.000001075 33 1 -0.000003547 0.000005834 0.000005390 34 1 -0.000006664 -0.000005233 0.000014445 35 1 0.000006735 0.000003662 -0.000008890 36 1 0.000002763 -0.000001717 -0.000004205 37 1 -0.000014122 0.000005548 -0.000014225 38 1 -0.000012826 -0.000000787 0.000017950 39 1 0.000015583 -0.000002243 -0.000013567 40 1 -0.000014083 0.000007276 -0.000006373 41 1 -0.000000627 -0.000000515 0.000001429 42 1 0.000001132 0.000001053 0.000000191 43 1 0.000000295 -0.000000034 -0.000000330 44 1 -0.000001238 -0.000002575 -0.000001482 45 1 0.000000177 0.000000449 -0.000000694 46 1 0.000000502 -0.000000752 0.000001065 47 1 0.000000096 0.000001837 -0.000001003 48 1 0.000001324 -0.000001687 -0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.035458615 RMS 0.006044889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970092 RMS 0.003224483 Search for a local minimum. Step number 70 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313705 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59954 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95495 -0.00001 0.00000 -0.00001 -0.00001 2.95494 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89660 -0.00000 0.00000 -0.00000 -0.00000 2.89660 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86083 -0.00001 0.00000 -0.00001 -0.00001 1.86083 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26123 -0.00000 0.00000 -0.00000 -0.00000 2.26122 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91287 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86858 0.00000 0.00000 0.00000 0.00000 1.86858 A24 1.91477 0.00000 0.00000 0.00000 0.00000 1.91477 A25 1.89892 -0.00000 0.00000 -0.00000 -0.00000 1.89892 A26 1.93053 0.00000 0.00000 0.00000 0.00000 1.93054 A27 1.93612 0.00000 0.00000 0.00000 0.00000 1.93612 A28 1.91469 -0.00001 0.00000 -0.00001 -0.00001 1.91469 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91574 0.00000 0.00000 0.00000 0.00000 1.91574 A31 1.91173 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A32 1.89460 0.00000 0.00000 0.00000 0.00000 1.89460 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93362 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11220 -0.00001 0.00000 -0.00001 -0.00001 2.11219 A44 2.24370 -0.00001 0.00000 -0.00001 -0.00001 2.24369 A45 1.99060 -0.00002 0.00000 -0.00002 -0.00002 1.99058 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20931 0.00001 0.00000 0.00001 0.00001 2.20932 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08908 0.00005 0.00000 0.00005 0.00005 2.08913 A50 2.07676 -0.00009 0.00000 -0.00009 -0.00009 2.07667 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A53 2.08023 0.00003 0.00000 0.00003 0.00003 2.08026 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10643 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09784 0.00003 0.00000 0.00003 0.00003 2.09787 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08526 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14477 -0.00001 0.00000 -0.00001 -0.00001 3.14476 D1 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D2 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10409 -0.00000 0.00000 -0.00000 -0.00000 -3.10409 D5 1.19150 0.00000 0.00000 0.00000 0.00000 1.19150 D6 -0.92651 0.00000 0.00000 0.00000 0.00000 -0.92651 D7 -3.03021 0.00000 0.00000 0.00000 0.00000 -3.03021 D8 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D9 3.04863 -0.00001 0.00000 -0.00001 -0.00001 3.04863 D10 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D12 -3.03885 0.00001 0.00000 0.00000 0.00000 -3.03884 D13 0.10544 0.00001 0.00000 0.00001 0.00001 0.10545 D14 -1.58869 0.00001 0.00000 0.00001 0.00001 -1.58869 D15 2.55429 0.00001 0.00000 0.00001 0.00001 2.55430 D16 0.50204 0.00001 0.00000 0.00001 0.00001 0.50205 D17 1.42436 0.00000 0.00000 0.00000 0.00000 1.42436 D18 -0.71585 0.00000 0.00000 0.00000 0.00000 -0.71585 D19 -2.76810 0.00000 0.00000 0.00000 0.00000 -2.76810 D20 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01040 -0.00000 0.00000 -0.00000 -0.00000 0.01040 D25 -3.13401 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D26 -0.00702 0.00000 0.00000 0.00000 0.00000 -0.00702 D27 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D28 0.01397 0.00000 0.00000 0.00000 0.00000 0.01398 D29 -3.14107 0.00001 0.00000 0.00001 0.00001 -3.14107 D30 0.88116 0.00001 0.00000 0.00001 0.00001 0.88117 D31 3.00759 0.00000 0.00000 0.00000 0.00000 3.00759 D32 -1.16151 0.00001 0.00000 0.00000 0.00000 -1.16150 D33 3.01113 0.00000 0.00000 0.00000 0.00000 3.01114 D34 -1.14562 0.00000 0.00000 0.00000 0.00000 -1.14562 D35 0.96847 0.00000 0.00000 0.00000 0.00000 0.96847 D36 -1.17294 0.00000 0.00000 0.00000 0.00000 -1.17294 D37 0.95349 -0.00000 0.00000 -0.00000 -0.00000 0.95349 D38 3.06757 0.00000 0.00000 0.00000 0.00000 3.06758 D39 -1.02067 0.00000 0.00000 0.00000 0.00000 -1.02067 D40 1.09877 0.00000 0.00000 0.00000 0.00000 1.09878 D41 -3.11926 0.00001 0.00000 0.00001 0.00001 -3.11925 D42 3.14053 0.00001 0.00000 0.00001 0.00001 3.14054 D43 -1.02321 0.00001 0.00000 0.00001 0.00001 -1.02320 D44 1.04194 0.00001 0.00000 0.00001 0.00001 1.04195 D45 1.04561 0.00000 0.00000 0.00000 0.00000 1.04561 D46 -3.11813 0.00001 0.00000 0.00000 0.00000 -3.11813 D47 -1.05298 0.00001 0.00000 0.00001 0.00001 -1.05297 D48 -0.05035 0.00001 0.00000 0.00001 0.00001 -0.05033 D49 3.13883 0.00001 0.00000 0.00001 0.00001 3.13884 D50 2.02578 0.00002 0.00000 0.00001 0.00001 2.02579 D51 -1.06823 0.00001 0.00000 0.00001 0.00001 -1.06822 D52 -2.15301 0.00002 0.00000 0.00002 0.00002 -2.15299 D53 1.03617 0.00001 0.00000 0.00001 0.00001 1.03618 D54 0.99788 -0.00000 0.00000 -0.00000 -0.00000 0.99787 D55 3.09711 -0.00000 0.00000 -0.00000 -0.00000 3.09711 D56 -1.08710 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12095 0.00001 0.00000 0.00000 0.00000 -1.12095 D58 0.97828 0.00000 0.00000 0.00000 0.00000 0.97828 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08369 0.00000 0.00000 0.00000 0.00000 3.08369 D61 -1.10026 0.00000 0.00000 0.00000 0.00000 -1.10026 D62 0.99871 -0.00000 0.00000 -0.00000 -0.00000 0.99871 D63 2.33368 0.00002 0.00000 0.00002 0.00002 2.33370 D64 -0.80466 0.00001 0.00000 0.00001 0.00001 -0.80465 D65 -1.81786 0.00002 0.00000 0.00002 0.00002 -1.81785 D66 1.32698 0.00001 0.00000 0.00001 0.00001 1.32699 D67 0.27118 0.00001 0.00000 0.00001 0.00001 0.27119 D68 -2.86717 0.00001 0.00000 0.00001 0.00001 -2.86715 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 -3.14134 -0.00001 0.00000 -0.00001 -0.00001 -3.14135 D71 3.09546 0.00000 0.00000 0.00000 0.00000 3.09546 D72 -0.03153 -0.00001 0.00000 -0.00001 -0.00001 -0.03154 D73 2.84452 0.00000 0.00000 0.00000 0.00000 2.84452 D74 -0.29679 0.00001 0.00000 0.00001 0.00001 -0.29678 D75 -0.31238 0.00001 0.00000 0.00001 0.00001 -0.31237 D76 2.82950 0.00002 0.00000 0.00002 0.00002 2.82951 D77 3.12813 0.00001 0.00000 0.00001 0.00001 3.12814 D78 -0.03754 0.00001 0.00000 0.00001 0.00001 -0.03753 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13143 -0.00001 0.00000 -0.00001 -0.00001 -3.13144 D82 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D83 0.01044 -0.00000 0.00000 -0.00000 -0.00000 0.01044 D84 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D85 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D87 -3.11075 0.00000 0.00000 0.00000 0.00000 -3.11074 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14139 -0.00001 0.00000 -0.00001 -0.00001 3.14139 D90 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D91 0.01102 -0.00000 0.00000 -0.00000 -0.00000 0.01101 D92 -3.12713 -0.00000 0.00000 -0.00000 -0.00000 -3.12714 D93 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D94 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D98 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D99 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09725 -0.00001 0.00000 -0.00001 -0.00001 -3.09726 D102 0.02949 -0.00001 0.00000 -0.00000 -0.00000 0.02949 D103 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D104 3.12589 0.00000 0.00000 0.00000 0.00000 3.12589 D105 -0.03543 0.00001 0.00000 0.00001 0.00001 -0.03542 D106 3.09438 0.00001 0.00000 0.00001 0.00001 3.09439 D107 -3.13074 -0.00000 0.00000 -0.00000 -0.00000 -3.13074 D108 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D109 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D110 0.00227 0.00000 0.00000 0.00000 0.00000 0.00227 D111 0.01480 -0.00000 0.00000 -0.00000 -0.00000 0.01480 D112 -3.12430 -0.00000 0.00000 -0.00000 -0.00000 -3.12430 D113 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D114 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D120 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D121 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.093005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996658 7.965738 6.678104 2 9 0 -2.065209 10.761006 2.809638 3 9 0 2.431865 9.546584 0.021880 4 8 0 1.047362 8.401101 4.457288 5 7 0 1.086459 11.118403 5.116671 6 7 0 2.048259 10.819104 6.013505 7 7 0 2.792568 12.359554 4.528864 8 7 0 -0.522292 7.364534 6.468843 9 7 0 3.815060 4.324925 11.957037 10 6 0 3.045077 11.591344 5.619712 11 6 0 1.551399 12.027282 4.236238 12 6 0 -0.158105 10.397722 5.117919 13 6 0 -0.094114 9.162481 4.175702 14 6 0 -1.385843 8.298702 4.350162 15 6 0 -1.352652 7.072188 3.431427 16 6 0 -1.511226 7.858634 5.780183 17 6 0 -2.201563 7.299278 8.045688 18 6 0 -0.884393 7.048662 7.757813 19 6 0 3.017757 4.794631 11.243105 20 6 0 0.116592 6.480769 8.667377 21 6 0 -0.082988 6.469194 10.055003 22 6 0 0.863161 5.915454 10.902656 23 6 0 2.038888 5.366788 10.371209 24 6 0 2.253679 5.384246 8.986686 25 6 0 1.299046 5.937199 8.146669 26 6 0 0.035815 9.647094 2.740775 27 6 0 1.181900 9.353935 2.002534 28 6 0 1.319700 9.842725 0.710806 29 6 0 0.345940 10.629713 0.110696 30 6 0 -0.802560 10.929855 0.837228 31 6 0 -0.937110 10.437961 2.126221 32 1 0 3.989679 11.605204 6.145414 33 1 0 0.956333 12.408281 3.418181 34 1 0 0.910591 8.009422 5.339487 35 1 0 -2.250866 8.919751 4.100013 36 1 0 -2.739368 7.105154 8.962868 37 1 0 -0.976561 6.917278 10.479281 38 1 0 0.707712 5.911579 11.976768 39 1 0 3.167177 4.961932 8.580339 40 1 0 1.457246 5.948395 7.073534 41 1 0 1.965179 8.755440 2.451028 42 1 0 0.490954 10.996425 -0.899748 43 1 0 -1.596202 11.540307 0.419124 44 1 0 -0.968429 11.065955 4.820954 45 1 0 -0.327089 10.073601 6.146578 46 1 0 -0.458838 6.479642 3.637546 47 1 0 -2.235424 6.446296 3.587691 48 1 0 -1.327261 7.381542 2.383257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862730 0.000000 3 F 8.733456 5.428636 0.000000 4 O 4.634184 4.239340 4.785586 0.000000 5 N 5.389732 3.922135 5.498875 2.796434 0.000000 6 N 5.833915 5.214284 6.137267 3.044724 1.348685 7 N 7.578917 5.395284 5.325018 4.326686 2.190156 8 N 2.554941 5.225552 7.419685 2.754022 4.302090 9 N 9.355327 12.636281 13.100646 8.973382 10.019342 10 C 7.125150 5.890755 5.991060 3.939510 2.076754 11 C 6.568383 4.088826 4.968894 3.667711 1.348107 12 C 4.050445 3.016153 5.779446 2.424063 1.438166 13 C 4.014844 2.882122 4.876714 1.400699 2.470790 14 C 2.850422 2.982899 5.904754 2.437714 3.827600 15 C 3.747279 3.808115 5.663057 2.928903 5.016091 16 C 1.739034 4.189844 7.180195 2.930988 4.220700 17 C 1.716575 6.278405 9.534178 4.964488 5.828889 18 C 2.543317 6.297639 8.779627 4.056382 5.236667 19 C 8.189526 11.513363 12.200009 7.933246 9.014055 20 C 3.981792 7.575869 9.460674 4.720048 5.920795 21 C 4.704526 8.651252 10.791588 6.028629 6.882577 22 C 6.078545 9.876825 11.577446 6.910509 7.784483 23 C 6.763895 10.154730 11.168426 6.720464 7.848462 24 C 6.289650 9.258416 9.885574 5.574232 7.015695 25 C 4.972396 7.941739 8.962318 4.443612 6.005910 26 C 5.246466 2.379043 3.625403 2.349924 2.985545 27 C 6.422491 3.629735 2.350004 2.636629 3.580545 28 C 7.600176 4.087291 1.341353 4.023503 4.592755 29 C 7.835852 3.621487 2.352050 4.934731 5.083991 30 C 6.907669 2.348019 3.611057 4.787656 4.681621 31 C 5.574340 1.357948 4.070970 3.677065 3.674319 32 H 7.895465 6.964319 6.645478 4.666184 3.118329 33 H 6.781550 3.494789 4.679889 4.140715 2.136723 34 H 4.130423 4.777733 5.740565 0.974881 3.121913 35 H 2.848315 2.256049 6.241159 3.357820 4.123760 36 H 2.454984 7.189018 10.613364 6.026529 6.748063 37 H 4.430463 8.647706 11.308752 6.523986 7.117801 38 H 6.783640 10.735097 12.613696 7.928156 8.620638 39 H 7.115771 9.711236 9.736885 5.772438 7.364001 40 H 4.905436 7.331420 7.976383 3.609503 5.540377 41 H 6.565944 4.516073 2.597011 2.234508 3.668977 42 H 8.875378 4.510980 2.592020 5.978556 6.047049 43 H 7.342591 2.557701 4.511990 5.757588 5.426013 44 H 4.144160 2.311128 6.074669 3.361118 2.076719 45 H 3.442702 3.824755 6.738064 2.745919 2.037262 46 H 4.230131 4.647143 5.552958 2.575387 5.108214 47 H 3.526874 4.387603 6.641564 3.918437 5.933065 48 H 4.644769 3.485275 4.939083 3.313599 5.221276 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330025 6.300955 0.000000 9 N 8.978948 10.989927 7.627065 0.000000 10 C 1.321012 1.357887 5.595807 9.672404 0.000000 11 C 2.205729 1.317777 5.570092 11.138276 2.082094 12 C 2.418197 3.591969 3.340338 9.971882 3.454982 13 C 3.272871 4.321913 2.945241 9.961564 4.223631 14 C 4.572985 5.829371 2.471275 10.035181 5.664476 15 C 5.680908 6.807603 3.162414 10.341118 6.674682 16 C 4.635597 6.351907 1.302451 8.888754 5.892263 17 C 5.880470 7.931947 2.304485 7.768216 7.199612 18 C 5.085204 7.221616 1.375623 6.865645 6.375592 19 C 8.036350 10.117302 6.475332 1.168766 8.821485 20 C 5.440177 7.671262 2.454133 5.398906 6.631913 21 C 6.308536 8.573410 3.722253 4.838429 7.462775 22 C 7.025243 9.266837 4.866006 3.514997 8.055184 23 C 6.979787 9.143293 5.077311 2.599061 7.895203 24 C 6.198361 8.295631 4.238761 3.518956 7.105694 25 C 5.380029 7.521021 2.858261 4.842381 6.434554 26 C 4.016752 4.260796 4.406819 11.293699 4.596089 27 C 4.357200 4.243859 5.177828 11.459346 4.643425 28 C 5.440840 4.804304 6.533709 12.773044 5.489258 29 C 6.146293 5.338402 7.200087 13.860769 6.209615 30 C 5.910438 5.347631 6.671218 13.733087 6.173656 31 C 4.916165 4.834843 5.336328 12.513883 5.421492 32 H 2.098682 2.148337 6.200465 9.317076 1.081124 33 H 3.233186 2.146567 6.077191 12.100621 3.142766 34 H 3.105303 4.808596 1.935066 8.111931 4.179081 35 H 5.074591 6.119835 3.319341 10.938039 6.123226 36 H 6.738957 8.824479 3.347068 7.723681 8.047508 37 H 6.657097 8.901246 4.060790 5.644793 7.850852 38 H 7.838455 10.069473 5.827627 3.489050 8.839410 39 H 6.492078 8.442724 4.882938 3.496802 7.261495 40 H 5.019638 7.025766 2.507922 5.660701 6.039675 41 H 4.117870 4.241652 4.925948 10.649682 4.387378 42 H 7.088703 6.051890 8.277284 14.861208 7.027149 43 H 6.715604 6.068149 7.428961 14.644689 6.970666 44 H 3.253231 3.987958 4.076161 10.920024 4.125805 45 H 2.493143 4.192236 2.735142 9.163302 3.735322 46 H 5.546319 6.777865 2.967036 9.598069 6.506604 47 H 6.584525 7.818768 3.475489 10.542985 7.647504 48 H 6.032385 6.808614 4.164166 11.289093 6.878547 11 12 13 14 15 11 C 0.000000 12 C 2.520958 0.000000 13 C 3.304309 1.554892 0.000000 14 C 4.747913 2.550035 1.563686 0.000000 15 C 5.799500 3.915403 2.550920 1.532812 0.000000 16 C 5.398246 2.952372 2.506508 1.501446 2.481995 17 C 7.137973 4.727358 4.784314 3.914226 4.697193 18 C 6.566676 4.325823 4.233710 3.664170 4.351717 19 C 10.176327 8.888117 8.871868 8.898476 9.236344 20 C 7.242753 5.293074 5.235564 4.919405 5.470250 21 C 8.211064 6.309815 6.466846 6.131048 6.771072 22 C 9.070240 7.388972 7.530703 7.326192 7.878270 23 C 9.068500 7.598298 7.572403 7.521829 7.910215 24 C 8.196943 6.776356 6.552310 6.575526 6.834887 25 C 7.241841 5.585059 5.302068 5.215246 5.527496 26 C 3.193540 2.500373 1.520114 2.535625 3.005825 27 C 3.503248 3.548342 2.527355 3.635681 3.697575 28 C 4.153872 4.681301 3.803565 4.790499 4.713716 29 C 4.519560 5.037873 4.344040 5.138653 5.154460 30 C 4.277703 4.361514 3.843295 4.427628 4.681247 31 C 3.629158 3.091719 2.556925 3.118285 3.633823 32 H 3.125430 4.440481 5.150148 6.561411 7.513619 33 H 1.080963 2.858921 3.494638 4.821100 5.814248 34 H 4.215565 2.625868 1.921815 2.517153 3.105056 35 H 4.912487 2.756842 2.171688 1.093865 2.160391 36 H 8.060958 5.682214 5.843537 4.953145 5.702710 37 H 8.454485 6.444189 6.749427 6.296186 7.059582 38 H 9.900981 8.241294 8.489283 8.261142 8.866509 39 H 8.449918 7.252149 6.905176 7.053965 7.168914 40 H 6.709097 5.121553 4.597228 4.585178 4.735334 41 H 3.750085 3.783878 2.716775 3.878745 3.847405 42 H 5.344677 6.082108 5.428245 6.193676 6.128425 43 H 4.971408 5.045027 4.692782 5.099540 5.394198 44 H 2.759632 1.091489 2.191801 2.837881 4.246009 45 H 3.315868 1.091672 2.183751 2.738309 4.175201 46 H 5.930919 4.199202 2.760482 2.162439 1.092017 47 H 6.775548 4.719176 3.508365 2.175904 1.093364 48 H 5.770886 4.235876 2.811628 2.171020 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433508 0.000000 18 C 2.227105 1.371356 0.000000 19 C 7.729381 6.613473 5.696902 0.000000 20 C 3.589457 2.535803 1.466895 4.230152 0.000000 21 C 4.716407 3.035580 2.501023 3.718920 1.401953 22 C 5.971047 4.412456 3.772021 2.452434 2.423514 23 C 6.315863 5.208069 4.266627 1.430298 2.799860 24 C 5.529808 4.939839 3.758711 2.454157 2.423110 25 C 4.146059 3.757622 2.480719 3.721202 1.401714 26 C 3.850964 6.217733 5.724448 10.233669 6.719878 27 C 4.874370 7.224206 6.535066 10.466412 7.335537 28 C 6.135906 8.524606 7.894627 11.802371 8.721081 29 C 6.578071 8.974724 8.533232 12.849798 9.512262 30 C 5.862372 8.191471 7.935040 12.669573 9.052649 31 C 4.509321 6.818377 6.573048 11.428286 7.717279 32 H 6.665593 7.777115 6.864291 8.562417 6.900793 33 H 5.689216 7.582087 7.137661 11.110651 7.962074 34 H 2.466201 4.184893 3.161223 7.044695 3.747275 35 H 2.120379 4.265761 4.329864 9.787684 5.693357 36 H 3.493644 1.080804 2.212754 6.609273 2.938312 37 H 4.822193 2.751168 2.726196 4.587334 2.160676 38 H 6.863846 5.083599 4.650520 2.668734 3.409614 39 H 6.174076 5.879830 4.631005 2.672198 3.408886 40 H 3.759468 4.019559 2.676210 4.599096 2.149677 41 H 4.896215 7.126175 6.260601 9.700337 6.872729 42 H 7.646956 10.046859 9.614041 13.867078 10.585896 43 H 6.504067 8.747415 8.633534 13.562866 9.826814 44 H 3.391409 5.109539 4.977033 9.821568 6.082448 45 H 2.538209 3.849304 3.472308 8.064125 4.411318 46 H 2.756816 4.810469 4.181086 8.530562 5.062640 47 H 2.706692 4.538994 4.424709 9.430232 5.597891 48 H 3.435195 5.730122 5.403036 10.201382 6.510474 21 22 23 24 25 21 C 0.000000 22 C 1.385764 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788983 2.426245 1.401193 0.000000 25 C 2.415528 2.790329 2.412739 1.386619 0.000000 26 C 7.975656 9.012544 8.975346 7.880495 6.677032 27 C 8.646614 9.546566 9.309484 8.104661 7.031231 28 C 10.033058 10.931866 10.671205 9.446721 8.399144 29 C 10.788102 11.788052 11.655152 10.485113 9.354408 30 C 10.265606 11.368012 11.398172 10.320274 9.097873 31 C 8.907650 10.035929 10.126855 9.098745 7.842388 32 H 7.632175 8.048585 7.783365 7.055979 6.585652 33 H 8.966624 9.908726 9.954855 9.056954 8.021905 34 H 5.059209 5.944393 5.794376 4.690149 3.510737 35 H 6.794618 8.062191 8.387695 7.527968 6.154098 36 H 2.941694 4.261031 5.276085 5.281346 4.282416 37 H 1.085939 2.137165 3.392437 3.874594 3.402944 38 H 2.151586 1.085309 2.155608 3.407152 3.875564 39 H 3.874280 3.407470 2.155031 1.085332 2.151540 40 H 3.395984 3.875074 3.398710 2.147725 1.084791 41 H 8.200143 8.983874 8.614967 7.359552 6.389565 42 H 11.867257 12.855021 12.693438 11.504144 10.396463 43 H 10.993460 12.148741 12.262553 11.230396 9.974579 44 H 7.022071 8.177377 8.504692 7.747072 6.519660 45 H 5.322323 6.428621 6.752736 6.059425 4.873859 46 H 6.428462 7.405931 7.267688 6.096798 4.869968 47 H 6.816131 7.961893 8.090191 7.101349 5.791022 48 H 7.825361 8.917821 8.899301 7.772876 6.496194 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409856 1.387972 0.000000 29 C 2.824718 2.430121 1.388413 0.000000 30 C 2.443736 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.573042 5.487740 6.306353 7.116616 7.183209 33 H 2.988375 3.374013 3.747531 3.804646 3.455541 34 H 3.193823 3.607850 4.995304 5.875799 5.633308 35 H 2.757802 4.046210 5.008747 5.057868 4.096813 36 H 7.271694 8.299374 9.595147 10.015118 9.187251 37 H 8.268088 9.080281 10.452472 11.092283 10.445107 38 H 9.985444 10.562198 11.947818 12.774793 12.310702 39 H 8.115212 8.154663 9.442714 10.574401 10.551335 40 H 5.871426 6.114619 7.461169 8.463501 8.295372 41 H 2.145097 1.082991 2.151094 3.407636 3.872055 42 H 3.909124 3.405645 2.147493 1.084668 2.166725 43 H 3.411422 3.873662 3.386643 2.167078 1.085048 44 H 2.710871 3.936803 4.860570 4.909623 3.989500 45 H 3.451536 4.468564 5.684438 6.098696 5.398930 46 H 3.328909 3.691456 4.799930 5.505400 5.269187 47 H 4.015084 4.758696 5.696587 6.021122 5.451646 48 H 2.668056 3.214214 3.982577 4.302877 3.905899 31 32 33 34 35 31 C 0.000000 32 H 6.464489 0.000000 33 H 3.022655 4.157394 0.000000 34 H 4.431352 4.802077 4.800361 0.000000 35 H 2.815453 7.095049 4.787573 3.515652 0.000000 36 H 7.816360 8.571381 8.516156 5.221953 5.213324 37 H 9.064788 8.088424 9.151302 5.583154 6.806527 38 H 10.964801 8.785975 10.747947 6.963879 8.935634 39 H 9.406790 7.123091 9.326511 4.988235 8.068013 40 H 7.096834 6.266906 7.439264 2.748378 5.605433 41 H 3.370409 5.086083 3.911061 3.164157 4.530032 42 H 3.392306 7.889613 4.566664 6.930103 6.068588 43 H 2.136293 7.999792 4.032760 6.554474 4.565615 44 H 2.767118 5.160214 2.733920 3.625188 2.602037 45 H 4.082665 4.580425 3.813404 2.538520 3.036563 46 H 4.263935 7.235336 6.099147 2.666864 3.062577 47 H 4.444649 8.479869 6.764710 3.925502 2.526003 48 H 3.091922 7.762924 5.617292 3.760520 2.483221 36 37 38 39 40 36 H 0.000000 37 H 2.332873 0.000000 38 H 4.731869 2.467929 0.000000 39 H 6.294998 4.959831 4.299596 0.000000 40 H 4.745445 4.296658 4.960329 2.483431 0.000000 41 H 8.201235 8.745600 10.020404 7.307800 5.431856 42 H 11.083689 12.176837 13.845841 11.552026 9.486282 43 H 9.693966 11.088874 13.060235 11.513914 9.212720 44 H 5.998302 7.016285 8.976788 8.276189 6.094870 45 H 4.749974 5.399677 7.237704 6.652987 4.589164 46 H 5.826760 6.875238 8.439559 6.315269 3.969838 47 H 5.438803 7.021437 8.906436 7.504529 5.102433 48 H 6.735110 8.116904 9.916520 8.028593 5.639689 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.422791 5.904326 4.471601 0.000000 45 H 4.544131 7.153426 6.046950 1.775771 0.000000 46 H 3.530289 6.472285 6.104275 4.763865 4.385104 47 H 4.926379 6.947943 6.033023 4.946460 4.831872 48 H 3.568242 5.210701 4.607111 4.432384 4.733931 46 47 48 46 H 0.000000 47 H 1.777599 0.000000 48 H 1.772237 1.774853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343158 0.0739901 0.0660874 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9941252605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9397583087 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000249 0.000370 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245558 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003757 -0.000018900 0.000001726 2 9 -0.000001440 -0.000002204 0.000000102 3 9 -0.000001323 0.000000054 0.000001223 4 8 0.000001692 -0.000002796 -0.000001833 5 7 -0.000012903 0.000017998 0.000013524 6 7 0.000002366 -0.000004865 -0.000002915 7 7 -0.000001960 -0.000001968 -0.000000893 8 7 0.000002178 -0.000001118 -0.000000937 9 7 -0.009851395 0.005802957 -0.008818907 10 6 -0.000000286 0.000000115 0.000001095 11 6 0.000003568 -0.000005844 -0.000006144 12 6 -0.000000285 -0.000012174 -0.000001496 13 6 0.000002148 -0.000017357 -0.000003613 14 6 0.000002042 -0.000006847 -0.000003170 15 6 -0.000004908 -0.000006721 0.000005873 16 6 0.000006349 0.000013340 0.000004636 17 6 -0.000003433 0.000016085 0.000005536 18 6 0.000010549 -0.000016186 -0.000005109 19 6 0.009586471 -0.005643546 0.008583175 20 6 -0.000030058 0.000011126 -0.000021054 21 6 0.000019228 -0.000019952 0.000041258 22 6 -0.000127948 0.000061359 0.000057560 23 6 0.000313731 -0.000186032 0.000282772 24 6 0.000025445 0.000004831 -0.000151317 25 6 0.000043469 -0.000014008 0.000015372 26 6 0.000009871 0.000030559 0.000010571 27 6 -0.000005206 -0.000012488 -0.000004006 28 6 0.000002232 -0.000000468 -0.000000975 29 6 -0.000002236 -0.000004102 -0.000001666 30 6 0.000000746 -0.000000040 -0.000000139 31 6 0.000005175 0.000007442 0.000002537 32 1 -0.000001223 0.000001095 0.000001167 33 1 -0.000003355 0.000006403 0.000005099 34 1 0.000002495 0.000005630 -0.000002067 35 1 0.000006236 0.000005195 -0.000008605 36 1 -0.000001876 -0.000000309 -0.000000217 37 1 0.000001965 -0.000005008 0.000003693 38 1 0.000000238 -0.000004513 -0.000005466 39 1 -0.000002651 0.000004091 0.000004482 40 1 0.000004992 -0.000001864 0.000002135 41 1 0.000000429 -0.000000063 -0.000000212 42 1 0.000001121 0.000000993 0.000000505 43 1 0.000000482 -0.000000079 -0.000000175 44 1 -0.000001939 -0.000002947 -0.000001909 45 1 0.000001355 0.000003430 0.000001529 46 1 0.000000654 -0.000000621 -0.000000136 47 1 -0.000000144 0.000000365 -0.000002880 48 1 0.000001097 -0.000000050 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851395 RMS 0.001679512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439314 RMS 0.000895896 Search for a local minimum. Step number 71 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314277 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95494 0.00000 0.00000 0.00001 0.00001 2.95494 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89660 0.00000 0.00000 0.00000 0.00000 2.89660 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86083 -0.00000 0.00000 -0.00000 -0.00000 1.86082 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26122 0.00000 0.00000 0.00000 0.00000 2.26123 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92815 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94116 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92148 -0.00000 0.00000 -0.00001 -0.00001 1.92148 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86858 0.00000 0.00000 0.00000 0.00000 1.86858 A24 1.91477 0.00000 0.00000 0.00000 0.00000 1.91478 A25 1.89892 0.00000 0.00000 0.00001 0.00001 1.89893 A26 1.93054 -0.00000 0.00000 -0.00001 -0.00001 1.93052 A27 1.93612 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91469 0.00000 0.00000 0.00001 0.00001 1.91470 A29 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91574 -0.00000 0.00000 -0.00001 -0.00001 1.91573 A31 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91172 A32 1.89460 0.00000 0.00000 0.00000 0.00000 1.89460 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A43 2.11219 0.00000 0.00000 0.00000 0.00000 2.11220 A44 2.24369 0.00000 0.00000 0.00001 0.00001 2.24370 A45 1.99058 0.00001 0.00000 0.00002 0.00002 1.99060 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20932 -0.00000 0.00000 -0.00001 -0.00001 2.20931 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08913 -0.00001 0.00000 -0.00004 -0.00004 2.08908 A50 2.07667 0.00002 0.00000 0.00008 0.00008 2.07675 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09491 0.00000 0.00000 0.00001 0.00001 2.09491 A53 2.08026 -0.00001 0.00000 -0.00003 -0.00003 2.08023 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09237 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09787 -0.00001 0.00000 -0.00003 -0.00003 2.09784 A66 2.09784 0.00000 0.00000 0.00001 0.00001 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14477 D1 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D2 -3.13956 -0.00000 0.00000 -0.00001 -0.00001 -3.13957 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10409 -0.00000 0.00000 -0.00001 -0.00001 -3.10410 D5 1.19150 -0.00000 0.00000 -0.00001 -0.00001 1.19149 D6 -0.92651 -0.00000 0.00000 -0.00002 -0.00002 -0.92652 D7 -3.03021 -0.00000 0.00000 -0.00000 -0.00000 -3.03021 D8 0.01224 -0.00000 0.00000 -0.00000 -0.00000 0.01224 D9 3.04863 -0.00000 0.00000 -0.00002 -0.00002 3.04861 D10 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D11 3.12923 0.00000 0.00000 0.00001 0.00001 3.12924 D12 -3.03884 0.00001 0.00000 0.00002 0.00002 -3.03882 D13 0.10545 0.00001 0.00000 0.00003 0.00003 0.10547 D14 -1.58869 0.00001 0.00000 0.00003 0.00003 -1.58866 D15 2.55430 0.00001 0.00000 0.00002 0.00002 2.55432 D16 0.50205 0.00001 0.00000 0.00002 0.00002 0.50207 D17 1.42436 0.00000 0.00000 0.00001 0.00001 1.42436 D18 -0.71585 0.00000 0.00000 0.00000 0.00000 -0.71584 D19 -2.76810 0.00000 0.00000 0.00000 0.00000 -2.76809 D20 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01040 -0.00000 0.00000 -0.00000 -0.00000 0.01040 D25 -3.13401 -0.00000 0.00000 -0.00001 -0.00001 -3.13402 D26 -0.00702 -0.00000 0.00000 -0.00001 -0.00001 -0.00703 D27 3.13160 0.00000 0.00000 0.00001 0.00001 3.13161 D28 0.01398 0.00000 0.00000 0.00001 0.00001 0.01398 D29 -3.14107 0.00001 0.00000 0.00003 0.00003 -3.14104 D30 0.88117 0.00000 0.00000 0.00001 0.00001 0.88117 D31 3.00759 0.00000 0.00000 0.00001 0.00001 3.00760 D32 -1.16150 0.00000 0.00000 0.00000 0.00000 -1.16150 D33 3.01114 0.00000 0.00000 0.00001 0.00001 3.01115 D34 -1.14562 0.00000 0.00000 0.00001 0.00001 -1.14561 D35 0.96847 0.00000 0.00000 0.00000 0.00000 0.96847 D36 -1.17294 0.00000 0.00000 0.00001 0.00001 -1.17293 D37 0.95349 0.00000 0.00000 0.00001 0.00001 0.95350 D38 3.06758 0.00000 0.00000 0.00000 0.00000 3.06758 D39 -1.02067 0.00001 0.00000 0.00003 0.00003 -1.02064 D40 1.09878 0.00001 0.00000 0.00002 0.00002 1.09880 D41 -3.11925 0.00001 0.00000 0.00003 0.00003 -3.11922 D42 3.14054 0.00001 0.00000 0.00003 0.00003 3.14056 D43 -1.02320 0.00001 0.00000 0.00002 0.00002 -1.02318 D44 1.04195 0.00001 0.00000 0.00003 0.00003 1.04198 D45 1.04561 0.00001 0.00000 0.00002 0.00002 1.04563 D46 -3.11813 0.00000 0.00000 0.00002 0.00002 -3.11811 D47 -1.05297 0.00001 0.00000 0.00003 0.00003 -1.05295 D48 -0.05033 0.00001 0.00000 0.00005 0.00005 -0.05028 D49 3.13884 0.00001 0.00000 0.00002 0.00002 3.13886 D50 2.02579 0.00001 0.00000 0.00005 0.00005 2.02584 D51 -1.06822 0.00001 0.00000 0.00002 0.00002 -1.06820 D52 -2.15299 0.00001 0.00000 0.00005 0.00005 -2.15294 D53 1.03618 0.00001 0.00000 0.00002 0.00002 1.03620 D54 0.99787 0.00000 0.00000 0.00001 0.00001 0.99788 D55 3.09711 0.00000 0.00000 0.00001 0.00001 3.09712 D56 -1.08710 0.00000 0.00000 0.00000 0.00000 -1.08710 D57 -1.12095 -0.00000 0.00000 -0.00000 -0.00000 -1.12095 D58 0.97828 -0.00000 0.00000 -0.00000 -0.00000 0.97828 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08369 0.00000 0.00000 0.00000 0.00000 3.08369 D61 -1.10026 0.00000 0.00000 0.00001 0.00001 -1.10026 D62 0.99871 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33370 0.00002 0.00000 0.00006 0.00006 2.33375 D64 -0.80465 0.00001 0.00000 0.00004 0.00004 -0.80461 D65 -1.81785 0.00002 0.00000 0.00006 0.00006 -1.81779 D66 1.32699 0.00001 0.00000 0.00004 0.00004 1.32703 D67 0.27119 0.00001 0.00000 0.00005 0.00005 0.27124 D68 -2.86715 0.00001 0.00000 0.00003 0.00003 -2.86712 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 -3.14135 -0.00001 0.00000 -0.00002 -0.00002 -3.14138 D71 3.09546 0.00000 0.00000 0.00001 0.00001 3.09547 D72 -0.03154 -0.00000 0.00000 -0.00001 -0.00001 -0.03155 D73 2.84452 0.00001 0.00000 0.00004 0.00004 2.84456 D74 -0.29678 0.00002 0.00000 0.00005 0.00005 -0.29673 D75 -0.31237 0.00002 0.00000 0.00006 0.00006 -0.31231 D76 2.82951 0.00002 0.00000 0.00008 0.00008 2.82959 D77 3.12814 0.00000 0.00000 0.00002 0.00002 3.12816 D78 -0.03753 0.00001 0.00000 0.00002 0.00002 -0.03751 D79 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13144 -0.00001 0.00000 -0.00003 -0.00003 -3.13146 D82 0.00364 -0.00000 0.00000 -0.00001 -0.00001 0.00362 D83 0.01044 -0.00000 0.00000 -0.00001 -0.00001 0.01043 D84 -3.13768 0.00000 0.00000 0.00001 0.00001 -3.13767 D85 0.00697 0.00000 0.00000 0.00001 0.00001 0.00698 D86 3.13723 0.00000 0.00000 0.00001 0.00001 3.13723 D87 -3.11074 0.00000 0.00000 0.00001 0.00001 -3.11074 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14139 -0.00000 0.00000 -0.00001 -0.00001 3.14138 D90 0.00323 -0.00000 0.00000 -0.00001 -0.00001 0.00323 D91 0.01101 -0.00000 0.00000 -0.00001 -0.00001 0.01101 D92 -3.12714 -0.00000 0.00000 -0.00000 -0.00000 -3.12714 D93 3.13855 0.00000 0.00000 0.00000 0.00000 3.13856 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D98 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D99 3.13897 0.00000 0.00000 0.00001 0.00001 3.13898 D100 0.00397 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09726 -0.00001 0.00000 -0.00003 -0.00003 -3.09729 D102 0.02949 -0.00001 0.00000 -0.00002 -0.00002 0.02947 D103 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D104 3.12589 0.00000 0.00000 0.00001 0.00001 3.12590 D105 -0.03542 0.00001 0.00000 0.00002 0.00002 -0.03541 D106 3.09439 0.00001 0.00000 0.00003 0.00003 3.09442 D107 -3.13074 -0.00000 0.00000 -0.00001 -0.00001 -3.13075 D108 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D109 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D110 0.00227 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01480 -0.00000 0.00000 -0.00000 -0.00000 0.01480 D112 -3.12430 -0.00000 0.00000 -0.00001 -0.00001 -3.12431 D113 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D114 -0.00139 -0.00000 0.00000 -0.00001 -0.00001 -0.00140 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00007 -0.00000 0.00000 -0.00001 -0.00001 0.00007 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D120 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D121 3.13134 0.00000 0.00000 0.00001 0.00001 3.13135 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.01008 0.00000 0.00000 0.00001 0.00001 -0.01007 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032922 0.000006 NO RMS Displacement 0.003143 0.000004 NO Predicted change in Energy=-9.204990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996147 7.965190 6.678661 2 9 0 -2.065083 10.760730 2.810326 3 9 0 2.431652 9.546436 0.021970 4 8 0 1.047742 8.400884 4.457553 5 7 0 1.086765 11.118160 5.117020 6 7 0 2.048681 10.818852 6.013730 7 7 0 2.792758 12.359399 4.529074 8 7 0 -0.521731 7.364220 6.469256 9 7 0 3.797639 4.336003 11.940592 10 6 0 3.045424 11.591146 5.619857 11 6 0 1.551569 12.027099 4.236576 12 6 0 -0.157760 10.397420 5.118370 13 6 0 -0.093801 9.162216 4.176100 14 6 0 -1.385475 8.298367 4.350645 15 6 0 -1.352295 7.071867 3.431886 16 6 0 -1.510738 7.858252 5.780663 17 6 0 -2.200945 7.298768 8.046183 18 6 0 -0.883759 7.048283 7.758229 19 6 0 3.018301 4.794984 11.242855 20 6 0 0.117304 6.480492 8.667720 21 6 0 -0.082298 6.468850 10.055417 22 6 0 0.863850 5.915263 10.903047 23 6 0 2.039806 5.366737 10.371441 24 6 0 2.254616 5.384281 8.986719 25 6 0 1.299868 5.937111 8.146873 26 6 0 0.035959 9.646874 2.741175 27 6 0 1.181955 9.353747 2.002785 28 6 0 1.319577 9.842553 0.711045 29 6 0 0.345724 10.629530 0.111071 30 6 0 -0.802687 10.929644 0.837755 31 6 0 -0.937061 10.437730 2.126759 32 1 0 3.990088 11.605016 6.145449 33 1 0 0.956393 12.408123 3.418610 34 1 0 0.911079 8.009179 5.339748 35 1 0 -2.250548 8.919377 4.100570 36 1 0 -2.738693 7.104576 8.963384 37 1 0 -0.975937 6.916784 10.479704 38 1 0 0.708414 5.911319 11.977151 39 1 0 3.168156 4.962140 8.580315 40 1 0 1.458003 5.948403 7.073732 41 1 0 1.965300 8.755254 2.451167 42 1 0 0.490599 10.996255 -0.899389 43 1 0 -1.596396 11.540084 0.419761 44 1 0 -0.968148 11.065623 4.821514 45 1 0 -0.326619 10.073254 6.147035 46 1 0 -0.458438 6.479357 3.637928 47 1 0 -2.235028 6.445933 3.588201 48 1 0 -1.326996 7.381244 2.383722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862709 0.000000 3 F 8.733434 5.428634 0.000000 4 O 4.634241 4.239330 4.785592 0.000000 5 N 5.389816 3.922083 5.498960 2.796428 0.000000 6 N 5.834021 5.214233 6.137336 3.044689 1.348687 7 N 7.578999 5.395226 5.325143 4.326666 2.190152 8 N 2.554946 5.225513 7.419706 2.754064 4.302078 9 N 9.328153 12.609931 13.079299 8.948801 9.995380 10 C 7.125251 5.890699 5.991151 3.939474 2.076754 11 C 6.568456 4.088772 4.969018 3.667712 1.348108 12 C 4.050518 3.016114 5.779491 2.424061 1.438162 13 C 4.014884 2.882107 4.876714 1.400701 2.470786 14 C 2.850426 2.982899 5.904706 2.437721 3.827602 15 C 3.747242 3.808164 5.662974 2.928900 5.016091 16 C 1.739044 4.189819 7.180178 2.931022 4.220717 17 C 1.716562 6.278363 9.534199 4.964563 5.828962 18 C 2.543299 6.297582 8.779659 4.056437 5.236683 19 C 8.188753 11.512535 12.199537 7.932587 9.013282 20 C 3.981742 7.575772 9.460720 4.720077 5.920751 21 C 4.704470 8.651186 10.791735 6.028750 6.882628 22 C 6.078423 9.876707 11.577619 6.910609 7.784468 23 C 6.763831 10.154592 11.168482 6.720440 7.848319 24 C 6.289574 9.258177 9.885424 5.574027 7.015399 25 C 4.972373 7.941595 8.962266 4.443515 6.005722 26 C 5.246477 2.379041 3.625398 2.349926 2.985550 27 C 6.422495 3.629736 2.350000 2.636636 3.580597 28 C 7.600159 4.087293 1.341350 4.023510 4.592819 29 C 7.835818 3.621489 2.352048 4.934735 5.084036 30 C 6.907636 2.348023 3.611055 4.787657 4.681631 31 C 5.574325 1.357950 4.070966 3.677063 3.674305 32 H 7.895576 6.964262 6.645559 4.666138 3.118329 33 H 6.781604 3.494743 4.680043 4.140738 2.136725 34 H 4.130501 4.777714 5.740563 0.974873 3.121896 35 H 2.848323 2.256038 6.241087 3.357825 4.123770 36 H 2.454975 7.188973 10.613389 6.026609 6.748148 37 H 4.430388 8.647630 11.308887 6.524118 7.117913 38 H 6.783521 10.734978 12.613880 7.928267 8.620658 39 H 7.115703 9.710984 9.736707 5.772198 7.363639 40 H 4.905402 7.331253 7.976289 3.609345 5.540121 41 H 6.565962 4.516074 2.597008 2.234519 3.669049 42 H 8.875335 4.510983 2.592019 5.978561 6.047102 43 H 7.342547 2.557707 4.511988 5.757587 5.426012 44 H 4.144208 2.311083 6.074717 3.361118 2.076716 45 H 3.442809 3.824723 6.738102 2.745913 2.037257 46 H 4.230097 4.647191 5.552904 2.575390 5.108215 47 H 3.526810 4.387647 6.641462 3.918441 5.933068 48 H 4.644734 3.485354 4.938963 3.313581 5.221273 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.330012 6.300950 0.000000 9 N 8.956219 10.968831 7.600169 0.000000 10 C 1.321012 1.357888 5.595800 9.651663 0.000000 11 C 2.205733 1.317774 5.570088 11.115289 2.082096 12 C 2.418192 3.591962 3.340310 9.946288 3.454976 13 C 3.272851 4.321898 2.945246 9.935942 4.223609 14 C 4.572977 5.829362 2.471274 10.008610 5.664465 15 C 5.680884 6.807590 3.162423 10.315272 6.674656 16 C 4.635616 6.351920 1.302445 8.861705 5.892281 17 C 5.880576 7.932031 2.304504 7.741278 7.199719 18 C 5.085240 7.221646 1.375620 6.838428 6.375635 19 C 8.035602 10.116625 6.474569 1.142307 8.820808 20 C 5.440151 7.671245 2.454096 5.371720 6.631903 21 C 6.308631 8.573505 3.722276 4.812154 7.462892 22 C 7.025271 9.266882 4.865985 3.489653 8.055247 23 C 6.979634 9.143168 5.077249 2.571890 7.895068 24 C 6.198035 8.295328 4.238618 3.493590 7.105372 25 C 5.379816 7.520837 2.858192 4.816088 6.434353 26 C 4.016739 4.260788 4.406826 11.268755 4.596072 27 C 4.357227 4.243910 5.177850 11.435888 4.643456 28 C 5.440885 4.804386 6.533724 12.750122 5.489314 29 C 6.146324 5.338463 7.200087 13.836971 6.209655 30 C 5.910439 5.347641 6.671206 13.708102 6.173657 31 C 4.916142 4.834820 5.336314 12.488385 5.421466 32 H 2.098682 2.148338 6.200461 9.298347 1.081124 33 H 3.233191 2.146566 6.077191 12.077084 3.142768 34 H 3.105262 4.808568 1.935124 8.086753 4.179040 35 H 5.074599 6.119829 3.319337 10.911178 6.123226 36 H 6.739084 8.824581 3.347089 7.697557 8.047639 37 H 6.657279 8.901411 4.060812 5.619755 7.851058 38 H 7.838532 10.069562 5.827614 3.467890 8.839527 39 H 6.491660 8.442329 4.882809 3.475594 7.261067 40 H 5.019341 7.025506 2.507843 5.635605 6.039389 41 H 4.117918 4.241727 4.925986 10.627155 4.387431 42 H 7.088745 6.051968 8.277283 14.837808 7.027204 43 H 6.715597 6.068147 7.428939 14.619300 6.970660 44 H 3.253233 3.987956 4.076116 10.894116 4.125807 45 H 2.493138 4.192228 2.735098 9.137332 3.735317 46 H 5.546287 6.777855 2.967054 9.573003 6.506572 47 H 6.584510 7.818757 3.475502 10.517000 7.647484 48 H 6.032354 6.808593 4.164172 11.263619 6.878510 11 12 13 14 15 11 C 0.000000 12 C 2.520957 0.000000 13 C 3.304309 1.554893 0.000000 14 C 4.747914 2.550041 1.563689 0.000000 15 C 5.799506 3.915411 2.550925 1.532814 0.000000 16 C 5.398261 2.952382 2.506522 1.501447 2.481986 17 C 7.138038 4.727403 4.784353 3.914229 4.697172 18 C 6.566695 4.325812 4.233721 3.664159 4.351704 19 C 10.175595 8.887292 8.871128 8.897724 9.235667 20 C 7.242721 5.293002 5.235538 4.919365 5.470229 21 C 8.211125 6.309817 6.466894 6.131054 6.771092 22 C 9.070245 7.388904 7.530711 7.326160 7.878279 23 C 9.068373 7.598146 7.572330 7.521768 7.910199 24 C 8.196656 6.776079 6.552092 6.575358 6.834758 25 C 7.241667 5.584878 5.301948 5.215165 5.527453 26 C 3.193551 2.500380 1.520112 2.535614 3.005826 27 C 3.503320 3.548374 2.527358 3.635652 3.697530 28 C 4.153966 4.681337 3.803565 4.790460 4.713659 29 C 4.519630 5.037898 4.344037 5.138615 5.154420 30 C 4.277723 4.361520 3.843289 4.427602 4.681242 31 C 3.629146 3.091710 2.556917 3.118272 3.633842 32 H 3.125431 4.440475 5.150121 6.561396 7.513581 33 H 1.080964 2.858924 3.494655 4.821113 5.814279 34 H 4.215554 2.625856 1.921810 2.517164 3.105053 35 H 4.912487 2.756862 2.171689 1.093866 2.160391 36 H 8.061036 5.682268 5.843579 4.953151 5.702687 37 H 8.454599 6.444233 6.749485 6.296178 7.059563 38 H 9.901019 8.241252 8.489303 8.261111 8.866507 39 H 8.449560 7.251830 6.904933 7.053798 7.168803 40 H 6.708857 5.121317 4.597060 4.585074 4.735292 41 H 3.750177 3.783922 2.716783 3.878718 3.847341 42 H 5.344757 6.082137 5.428242 6.193634 6.128378 43 H 4.971413 5.045025 4.692775 5.099516 5.394205 44 H 2.759631 1.091488 2.191803 2.837884 4.246024 45 H 3.315865 1.091673 2.183753 2.738324 4.175208 46 H 5.930932 4.199206 2.760493 2.162442 1.092017 47 H 6.775553 4.719185 3.508371 2.175907 1.093364 48 H 5.770890 4.235885 2.811627 2.171017 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433514 0.000000 18 C 2.227088 1.371364 0.000000 19 C 7.728606 6.612728 5.696143 0.000000 20 C 3.589407 2.535776 1.466863 4.229425 0.000000 21 C 4.716397 3.035531 2.501031 3.718272 1.402026 22 C 5.970988 4.412338 3.771969 2.451970 2.423531 23 C 6.315794 5.208026 4.266580 1.429586 2.799845 24 C 5.529667 4.939826 3.758655 2.453698 2.423126 25 C 4.145991 3.757650 2.480720 3.720561 1.401785 26 C 3.850965 6.217753 5.724455 10.232974 6.719861 27 C 4.874368 7.224238 6.535095 10.465819 7.335560 28 C 6.135892 8.524622 7.894647 11.801807 8.721101 29 C 6.578048 8.974715 8.533229 12.849172 9.512253 30 C 5.862348 8.191448 7.935017 12.668864 9.052607 31 C 4.509305 6.818363 6.573025 11.427541 7.717227 32 H 6.665613 7.777239 6.864346 8.561802 6.900801 33 H 5.689232 7.582132 7.137670 11.109913 7.962037 34 H 2.466249 4.184993 3.161299 7.044012 3.747314 35 H 2.120382 4.265759 4.329847 9.786911 5.693307 36 H 3.493653 1.080806 2.212769 6.608569 2.938301 37 H 4.822174 2.751105 2.726209 4.586760 2.160743 38 H 6.863793 5.083492 4.650484 2.668515 3.409648 39 H 6.173942 5.879827 4.630964 2.671988 3.408919 40 H 3.759385 4.019583 2.676214 4.598531 2.149742 41 H 4.896223 7.126230 6.260654 9.699811 6.872785 42 H 7.646928 10.046844 9.614036 13.866475 10.585889 43 H 6.504037 8.747374 8.633495 13.562122 9.826753 44 H 3.391401 5.109548 4.976991 9.820708 6.082346 45 H 2.538228 3.849368 3.472290 8.063250 4.411220 46 H 2.756810 4.810455 4.181083 8.529933 5.062637 47 H 2.706682 4.538953 4.424691 9.429572 5.597873 48 H 3.435186 5.730100 5.403022 10.200715 6.510452 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789188 2.426620 1.401395 0.000000 25 C 2.415713 2.790535 2.412787 1.386545 0.000000 26 C 7.975710 9.012573 8.975296 7.880289 6.676929 27 C 8.646725 9.546676 9.309488 8.104480 7.031154 28 C 10.033166 10.931981 10.671220 9.446548 8.399072 29 C 10.788164 11.788110 11.655133 10.484925 9.354320 30 C 10.265619 11.368002 11.398108 10.320066 9.097765 31 C 8.907651 10.035897 10.126772 9.098528 7.842270 32 H 7.632324 8.048689 7.783234 7.055652 6.585449 33 H 8.966663 9.908713 9.954736 9.056687 8.021748 34 H 5.059342 5.944494 5.794348 4.689944 3.510637 35 H 6.794601 8.062126 8.387623 7.527806 6.154018 36 H 2.941618 4.260877 5.276055 5.281391 4.282480 37 H 1.085935 2.137072 3.392502 3.874795 3.403108 38 H 2.151541 1.085299 2.155801 3.407519 3.875759 39 H 3.874474 3.407838 2.155228 1.085322 2.151497 40 H 3.396150 3.875277 3.398781 2.147637 1.084788 41 H 8.200300 8.984042 8.615007 7.359389 6.389507 42 H 11.867324 12.855088 12.693428 11.503962 10.396379 43 H 10.993442 12.148692 12.262468 11.230181 9.974463 44 H 7.022022 8.177253 8.504515 7.746792 6.519474 45 H 5.322299 6.428511 6.752546 6.059129 4.873653 46 H 6.428512 7.405985 7.267693 6.096673 4.869934 47 H 6.816132 7.961886 8.090193 7.101268 5.791017 48 H 7.825384 8.917836 8.899284 7.772732 6.496140 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824715 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396940 1.386205 32 H 5.573018 5.487757 6.306397 7.116648 7.183204 33 H 2.988412 3.374115 3.747661 3.804750 3.455585 34 H 3.193816 3.607847 4.995301 5.875792 5.633298 35 H 2.757774 4.046165 5.008685 5.057801 4.096759 36 H 7.271716 8.299409 9.595165 10.015108 9.187225 37 H 8.268140 9.080387 10.452569 11.092332 10.445106 38 H 9.985480 10.562316 11.947940 12.774855 12.310692 39 H 8.114982 8.154452 9.442515 10.574191 10.551110 40 H 5.871282 6.114497 7.461057 8.463379 8.295233 41 H 2.145099 1.082991 2.151094 3.407637 3.872056 42 H 3.909121 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873664 3.386644 2.167078 1.085048 44 H 2.710883 3.936838 4.860611 4.909655 3.989511 45 H 3.451542 4.468590 5.684468 6.098717 5.398935 46 H 3.328928 3.691436 4.799903 5.505391 5.269205 47 H 4.015078 4.758644 5.696514 6.021062 5.451625 48 H 2.668051 3.214143 3.982492 4.302824 3.905900 31 32 33 34 35 31 C 0.000000 32 H 6.464458 0.000000 33 H 3.022663 4.157395 0.000000 34 H 4.431341 4.802029 4.800368 0.000000 35 H 2.815417 7.095049 4.787576 3.515666 0.000000 36 H 7.816345 8.571534 8.516207 5.222057 5.213325 37 H 9.064781 8.088676 9.151379 5.583305 6.806494 38 H 10.964771 8.786143 10.747957 6.963993 8.935569 39 H 9.406555 7.122635 9.326186 4.987997 8.067849 40 H 7.096685 6.266613 7.439053 2.748204 5.605331 41 H 3.370410 5.086121 3.911175 3.164160 4.529993 42 H 3.392304 7.889661 4.566777 6.930098 6.068516 43 H 2.136293 7.999782 4.032780 6.554463 4.565564 44 H 2.767114 5.160217 2.733917 3.625177 2.602053 45 H 4.082659 4.580421 3.813402 2.538506 3.036602 46 H 4.263968 7.235290 6.099189 2.666857 3.062579 47 H 4.444656 8.479841 6.764734 3.925512 2.526002 48 H 3.091955 7.762873 5.617327 3.760501 2.483217 36 37 38 39 40 36 H 0.000000 37 H 2.332766 0.000000 38 H 4.731722 2.467863 0.000000 39 H 6.295048 4.960022 4.299973 0.000000 40 H 4.745500 4.296797 4.960521 2.483370 0.000000 41 H 8.201296 8.745756 10.020583 7.307600 5.431747 42 H 11.083672 12.176886 13.845912 11.551823 9.486166 43 H 9.693919 11.088838 13.060184 11.513684 9.212578 44 H 5.998317 7.016269 8.976683 8.275874 6.094640 45 H 4.750049 5.399716 7.237627 6.652652 4.588904 46 H 5.826744 6.875249 8.439600 6.315166 3.969813 47 H 5.438758 7.021384 8.906411 7.504481 5.102445 48 H 6.735086 8.116889 9.916524 8.028462 5.639632 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.422834 5.904361 4.471604 0.000000 45 H 4.544167 7.153451 6.046949 1.775770 0.000000 46 H 3.530243 6.472270 6.104302 4.763876 4.385098 47 H 4.926313 6.947872 6.033012 4.946471 4.831884 48 H 3.568145 5.210640 4.607132 4.432408 4.733940 46 47 48 46 H 0.000000 47 H 1.777599 0.000000 48 H 1.772237 1.774851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344616 0.0740451 0.0661403 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8826314374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8282835627 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000544 0.000197 -0.000299 Rot= 1.000000 0.000001 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156605 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004987 -0.000003051 -0.000031311 2 9 0.000001393 -0.000000367 -0.000004890 3 9 0.000006641 -0.000001436 -0.000004422 4 8 0.000005824 0.000006953 -0.000016023 5 7 -0.000005689 0.000020308 0.000014278 6 7 0.000001261 -0.000000261 -0.000007928 7 7 0.000006467 0.000002298 -0.000000438 8 7 -0.000005623 0.000011853 0.000003482 9 7 0.035459792 -0.020877882 0.031742658 10 6 -0.000003161 0.000000614 -0.000001209 11 6 -0.000000240 -0.000011297 -0.000001834 12 6 -0.000006612 -0.000015758 0.000000547 13 6 -0.000002452 -0.000026004 -0.000001255 14 6 0.000002976 -0.000011050 -0.000000653 15 6 -0.000003162 -0.000000649 0.000002199 16 6 -0.000025063 0.000021448 0.000004008 17 6 0.000031769 0.000003589 -0.000001650 18 6 -0.000042655 -0.000002904 -0.000012655 19 6 -0.034502939 0.020321605 -0.030888590 20 6 0.000089109 -0.000051824 0.000085920 21 6 -0.000079354 0.000051751 -0.000152947 22 6 0.000460046 -0.000215305 -0.000206921 23 6 -0.001132226 0.000664841 -0.001017003 24 6 -0.000085019 -0.000004351 0.000546692 25 6 -0.000143456 0.000080616 -0.000051749 26 6 0.000013229 0.000030557 0.000013663 27 6 -0.000006657 -0.000010754 -0.000005723 28 6 -0.000006505 0.000001467 0.000003863 29 6 -0.000000134 -0.000004345 -0.000002307 30 6 -0.000000408 0.000000253 0.000000108 31 6 0.000002409 0.000007394 0.000004250 32 1 -0.000001010 0.000001173 0.000001124 33 1 -0.000003390 0.000005490 0.000005116 34 1 -0.000006322 -0.000004723 0.000014709 35 1 0.000006879 0.000004106 -0.000008237 36 1 0.000002772 -0.000001744 -0.000004205 37 1 -0.000014162 0.000005481 -0.000014234 38 1 -0.000012733 -0.000000606 0.000017963 39 1 0.000015498 -0.000002415 -0.000013579 40 1 -0.000014260 0.000006962 -0.000006407 41 1 -0.000000474 -0.000000227 0.000001543 42 1 0.000001124 0.000001040 0.000000185 43 1 0.000000316 0.000000008 -0.000000309 44 1 -0.000001167 -0.000002483 -0.000001528 45 1 0.000000115 0.000000401 -0.000000713 46 1 0.000000478 -0.000000786 0.000001134 47 1 0.000000223 0.000001697 -0.000000846 48 1 0.000001543 -0.000001678 -0.000003879 ------------------------------------------------------------------- Cartesian Forces: Max 0.035459792 RMS 0.006044891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970106 RMS 0.003224484 Search for a local minimum. Step number 72 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313710 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95494 -0.00001 0.00000 -0.00001 -0.00001 2.95494 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89660 -0.00000 0.00000 -0.00000 -0.00000 2.89660 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86082 -0.00001 0.00000 -0.00001 -0.00001 1.86082 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26123 -0.00000 0.00000 -0.00000 -0.00000 2.26122 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92815 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94116 0.00000 0.00000 0.00000 0.00000 1.94116 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92148 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86858 0.00000 0.00000 0.00000 0.00000 1.86858 A24 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A25 1.89893 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A26 1.93052 0.00000 0.00000 0.00000 0.00000 1.93052 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91470 -0.00001 0.00000 -0.00001 -0.00001 1.91469 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91573 0.00000 0.00000 0.00000 0.00000 1.91573 A31 1.91172 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89460 0.00000 0.00000 0.00000 0.00000 1.89460 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92685 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11220 -0.00001 0.00000 -0.00001 -0.00001 2.11219 A44 2.24370 -0.00001 0.00000 -0.00001 -0.00001 2.24369 A45 1.99060 -0.00002 0.00000 -0.00002 -0.00002 1.99057 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20931 0.00001 0.00000 0.00001 0.00001 2.20932 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08908 0.00005 0.00000 0.00005 0.00005 2.08913 A50 2.07675 -0.00009 0.00000 -0.00009 -0.00009 2.07667 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A53 2.08023 0.00003 0.00000 0.00003 0.00003 2.08026 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09237 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10345 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09784 0.00003 0.00000 0.00003 0.00003 2.09787 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14477 -0.00001 0.00000 -0.00001 -0.00001 3.14476 D1 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D2 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10410 -0.00000 0.00000 -0.00000 -0.00000 -3.10410 D5 1.19149 -0.00000 0.00000 -0.00000 -0.00000 1.19149 D6 -0.92652 0.00000 0.00000 0.00000 0.00000 -0.92652 D7 -3.03021 0.00000 0.00000 0.00000 0.00000 -3.03021 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04861 -0.00000 0.00000 -0.00000 -0.00000 3.04860 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12924 0.00000 0.00000 0.00000 0.00000 3.12924 D12 -3.03882 0.00000 0.00000 0.00000 0.00000 -3.03882 D13 0.10547 0.00001 0.00000 0.00001 0.00001 0.10548 D14 -1.58866 0.00001 0.00000 0.00001 0.00001 -1.58865 D15 2.55432 0.00001 0.00000 0.00001 0.00001 2.55433 D16 0.50207 0.00001 0.00000 0.00001 0.00001 0.50208 D17 1.42436 0.00000 0.00000 0.00000 0.00000 1.42436 D18 -0.71584 0.00000 0.00000 0.00000 0.00000 -0.71584 D19 -2.76809 0.00000 0.00000 0.00000 0.00000 -2.76809 D20 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01040 0.00000 0.00000 0.00000 0.00000 0.01040 D25 -3.13402 -0.00000 0.00000 -0.00000 -0.00000 -3.13403 D26 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D27 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D28 0.01398 0.00000 0.00000 0.00000 0.00000 0.01398 D29 -3.14104 0.00001 0.00000 0.00001 0.00001 -3.14103 D30 0.88117 0.00001 0.00000 0.00001 0.00001 0.88118 D31 3.00760 0.00000 0.00000 0.00000 0.00000 3.00761 D32 -1.16150 0.00001 0.00000 0.00001 0.00001 -1.16150 D33 3.01115 0.00000 0.00000 0.00000 0.00000 3.01115 D34 -1.14561 0.00000 0.00000 0.00000 0.00000 -1.14561 D35 0.96847 0.00000 0.00000 0.00000 0.00000 0.96847 D36 -1.17293 0.00000 0.00000 0.00000 0.00000 -1.17293 D37 0.95350 -0.00000 0.00000 -0.00000 -0.00000 0.95350 D38 3.06758 0.00000 0.00000 0.00000 0.00000 3.06758 D39 -1.02064 0.00000 0.00000 0.00000 0.00000 -1.02064 D40 1.09880 0.00000 0.00000 0.00000 0.00000 1.09880 D41 -3.11922 0.00001 0.00000 0.00001 0.00001 -3.11922 D42 3.14056 0.00001 0.00000 0.00001 0.00001 3.14057 D43 -1.02318 0.00001 0.00000 0.00001 0.00001 -1.02318 D44 1.04198 0.00001 0.00000 0.00001 0.00001 1.04199 D45 1.04563 0.00000 0.00000 0.00000 0.00000 1.04564 D46 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11811 D47 -1.05295 0.00001 0.00000 0.00001 0.00001 -1.05294 D48 -0.05028 0.00001 0.00000 0.00001 0.00001 -0.05027 D49 3.13886 0.00001 0.00000 0.00001 0.00001 3.13887 D50 2.02584 0.00001 0.00000 0.00001 0.00001 2.02585 D51 -1.06820 0.00001 0.00000 0.00001 0.00001 -1.06820 D52 -2.15294 0.00002 0.00000 0.00002 0.00002 -2.15293 D53 1.03620 0.00001 0.00000 0.00001 0.00001 1.03621 D54 0.99788 -0.00000 0.00000 -0.00000 -0.00000 0.99788 D55 3.09712 -0.00000 0.00000 -0.00000 -0.00000 3.09711 D56 -1.08710 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12095 0.00001 0.00000 0.00001 0.00001 -1.12095 D58 0.97828 0.00000 0.00000 0.00000 0.00000 0.97829 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08369 0.00000 0.00000 0.00000 0.00000 3.08369 D61 -1.10026 0.00000 0.00000 0.00000 0.00000 -1.10026 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33375 0.00002 0.00000 0.00002 0.00002 2.33377 D64 -0.80461 0.00001 0.00000 0.00001 0.00001 -0.80460 D65 -1.81779 0.00002 0.00000 0.00001 0.00001 -1.81777 D66 1.32703 0.00001 0.00000 0.00001 0.00001 1.32705 D67 0.27124 0.00001 0.00000 0.00001 0.00001 0.27126 D68 -2.86712 0.00001 0.00000 0.00001 0.00001 -2.86711 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 -3.14138 -0.00001 0.00000 -0.00001 -0.00001 -3.14139 D71 3.09547 0.00000 0.00000 0.00000 0.00000 3.09547 D72 -0.03155 -0.00001 0.00000 -0.00001 -0.00001 -0.03156 D73 2.84456 0.00000 0.00000 0.00000 0.00000 2.84456 D74 -0.29673 0.00001 0.00000 0.00001 0.00001 -0.29672 D75 -0.31231 0.00001 0.00000 0.00001 0.00001 -0.31229 D76 2.82959 0.00002 0.00000 0.00002 0.00002 2.82961 D77 3.12816 0.00001 0.00000 0.00001 0.00001 3.12816 D78 -0.03751 0.00001 0.00000 0.00001 0.00001 -0.03751 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13146 -0.00001 0.00000 -0.00001 -0.00001 -3.13147 D82 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D83 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01042 D84 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00698 D86 3.13723 0.00000 0.00000 0.00000 0.00000 3.13723 D87 -3.11074 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14138 -0.00001 0.00000 -0.00001 -0.00001 3.14137 D90 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D91 0.01101 -0.00000 0.00000 -0.00000 -0.00000 0.01100 D92 -3.12714 -0.00000 0.00000 -0.00000 -0.00000 -3.12714 D93 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D99 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09729 -0.00001 0.00000 -0.00001 -0.00001 -3.09730 D102 0.02947 -0.00001 0.00000 -0.00000 -0.00000 0.02946 D103 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12590 0.00000 0.00000 0.00000 0.00000 3.12590 D105 -0.03541 0.00001 0.00000 0.00001 0.00001 -0.03540 D106 3.09442 0.00001 0.00000 0.00001 0.00001 3.09443 D107 -3.13075 -0.00000 0.00000 -0.00000 -0.00000 -3.13075 D108 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D109 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01480 -0.00000 0.00000 -0.00000 -0.00000 0.01480 D112 -3.12431 -0.00000 0.00000 -0.00000 -0.00000 -3.12431 D113 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D114 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D119 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D120 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D121 3.13135 0.00000 0.00000 0.00000 0.00000 3.13136 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.01007 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.085753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996711 7.965625 6.678031 2 9 0 -2.065142 10.761155 2.809756 3 9 0 2.431721 9.546468 0.021774 4 8 0 1.047362 8.401047 4.457247 5 7 0 1.086532 11.118324 5.116720 6 7 0 2.048362 10.818946 6.013497 7 7 0 2.792659 12.359447 4.528902 8 7 0 -0.522317 7.364525 6.468819 9 7 0 3.815131 4.325234 11.957108 10 6 0 3.045189 11.591171 5.619699 11 6 0 1.551465 12.027233 4.236315 12 6 0 -0.158046 10.397669 5.117970 13 6 0 -0.094100 9.162464 4.175702 14 6 0 -1.385846 8.298708 4.350138 15 6 0 -1.352677 7.072206 3.431384 16 6 0 -1.511251 7.858609 5.780148 17 6 0 -2.201627 7.299156 8.045616 18 6 0 -0.884439 7.048602 7.757772 19 6 0 3.017802 4.794865 11.243156 20 6 0 0.116555 6.480757 8.667357 21 6 0 -0.083090 6.469098 10.054973 22 6 0 0.863080 5.915427 10.902648 23 6 0 2.038902 5.366931 10.371235 24 6 0 2.253759 5.384477 8.986724 25 6 0 1.299098 5.937346 8.146684 26 6 0 0.035814 9.647120 2.740789 27 6 0 1.181844 9.353895 2.002491 28 6 0 1.319614 9.842684 0.710760 29 6 0 0.345876 10.629740 0.110703 30 6 0 -0.802568 10.929955 0.837294 31 6 0 -0.937090 10.438056 2.126288 32 1 0 3.989816 11.604970 6.145359 33 1 0 0.956373 12.408303 3.418310 34 1 0 0.910587 8.009349 5.339437 35 1 0 -2.250857 8.919776 4.099989 36 1 0 -2.739449 7.104994 8.962778 37 1 0 -0.976736 6.917057 10.479230 38 1 0 0.707576 5.911482 11.976751 39 1 0 3.167331 4.962299 8.580403 40 1 0 1.457354 5.948612 7.073558 41 1 0 1.965101 8.755335 2.450939 42 1 0 0.490865 10.996448 -0.899746 43 1 0 -1.596191 11.540460 0.419232 44 1 0 -0.968362 11.065932 4.821053 45 1 0 -0.327012 10.073509 6.146619 46 1 0 -0.458879 6.479634 3.637500 47 1 0 -2.235467 6.446336 3.587629 48 1 0 -1.327271 7.381577 2.383219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862752 0.000000 3 F 8.733425 5.428636 0.000000 4 O 4.634220 4.239342 4.785589 0.000000 5 N 5.389813 3.922080 5.498977 2.796433 0.000000 6 N 5.834022 5.214232 6.137337 3.044692 1.348685 7 N 7.578999 5.395204 5.325160 4.326676 2.190156 8 N 2.554940 5.225529 7.419677 2.754031 4.302043 9 N 9.355335 12.636168 13.100661 8.973333 10.019093 10 C 7.125252 5.890687 5.991153 3.939480 2.076754 11 C 6.568451 4.088750 4.969045 3.667719 1.348107 12 C 4.050512 3.016122 5.779503 2.424060 1.438166 13 C 4.014875 2.882122 4.876715 1.400700 2.470789 14 C 2.850424 2.982929 5.904699 2.437713 3.827602 15 C 3.747234 3.808198 5.662957 2.928890 5.016091 16 C 1.739034 4.189844 7.180165 2.931008 4.220706 17 C 1.716575 6.278400 9.534169 4.964523 5.828934 18 C 2.543318 6.297616 8.779631 4.056405 5.236651 19 C 8.189533 11.513261 12.200026 7.933205 9.013831 20 C 3.981794 7.575823 9.460691 4.720057 5.920718 21 C 4.704521 8.651211 10.791643 6.028672 6.882562 22 C 6.078543 9.876764 11.577500 6.910532 7.784409 23 C 6.763902 10.154644 11.168446 6.720436 7.848277 24 C 6.289661 9.258322 9.885554 5.574159 7.015437 25 C 4.972407 7.941665 8.962296 4.443550 6.005697 26 C 5.246476 2.379043 3.625403 2.349927 2.985549 27 C 6.422483 3.629736 2.350004 2.636632 3.580603 28 C 7.600154 4.087291 1.341354 4.023507 4.592829 29 C 7.835828 3.621487 2.352050 4.934734 5.084043 30 C 6.907657 2.348019 3.611057 4.787659 4.681632 31 C 5.574345 1.357949 4.070970 3.677068 3.674302 32 H 7.895577 6.964251 6.645554 4.666142 3.118329 33 H 6.781596 3.494708 4.680087 4.140746 2.136723 34 H 4.130464 4.777728 5.740568 0.974881 3.121904 35 H 2.848333 2.256074 6.241083 3.357820 4.123776 36 H 2.454982 7.189011 10.613357 6.026566 6.748119 37 H 4.430453 8.647690 11.308836 6.524069 7.117881 38 H 6.783634 10.735041 12.613774 7.928199 8.620606 39 H 7.115786 9.711121 9.736830 5.772319 7.363658 40 H 4.905455 7.331341 7.976316 3.609379 5.540094 41 H 6.565937 4.516074 2.597012 2.234510 3.669058 42 H 8.875347 4.510980 2.592020 5.978560 6.047110 43 H 7.342579 2.557701 4.511990 5.757591 5.426012 44 H 4.144209 2.311088 6.074736 3.361117 2.076718 45 H 3.442799 3.824737 6.738109 2.745908 2.037263 46 H 4.230082 4.647222 5.552883 2.575378 5.108213 47 H 3.526799 4.387683 6.641445 3.918430 5.933066 48 H 4.644734 3.485389 4.938947 3.313577 5.221279 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329980 6.300919 0.000000 9 N 8.978657 10.989643 7.627061 0.000000 10 C 1.321012 1.357887 5.595770 9.672094 0.000000 11 C 2.205729 1.317776 5.570053 11.138026 2.082094 12 C 2.418198 3.591968 3.340277 9.971680 3.454981 13 C 3.272853 4.321901 2.945223 9.961484 4.223610 14 C 4.572980 5.829362 2.471273 10.035171 5.664466 15 C 5.680883 6.807589 3.162430 10.341183 6.674653 16 C 4.635611 6.351913 1.302451 8.888753 5.892275 17 C 5.880547 7.932005 2.304484 7.768227 7.199691 18 C 5.085205 7.221614 1.375623 6.865647 6.375599 19 C 8.036087 10.117054 6.475329 1.168766 8.821212 20 C 5.440104 7.671201 2.454134 5.398908 6.631850 21 C 6.308549 8.573424 3.722259 4.838429 7.462802 22 C 7.025182 9.266784 4.866009 3.514997 8.055136 23 C 6.979573 9.143100 5.077309 2.599061 7.894990 24 C 6.198042 8.295348 4.238754 3.518957 7.105369 25 C 5.379768 7.520801 2.858255 4.842382 6.434301 26 C 4.016733 4.260782 4.406808 11.293638 4.596063 27 C 4.357223 4.243916 5.177822 11.459320 4.643452 28 C 5.440881 4.804391 6.533699 12.773027 5.489308 29 C 6.146318 5.338456 7.200071 13.860730 6.209644 30 C 5.910432 5.347623 6.671200 13.733017 6.173641 31 C 4.916136 4.834803 5.336310 12.513801 5.421452 32 H 2.098682 2.148337 6.200431 9.316732 1.081124 33 H 3.233186 2.146567 6.077156 12.100396 3.142765 34 H 3.105273 4.808587 1.935075 8.111883 4.179057 35 H 5.074608 6.119833 3.319339 10.938023 6.123232 36 H 6.739053 8.824553 3.347068 7.723704 8.047608 37 H 6.657231 8.901367 4.060803 5.644790 7.851004 38 H 7.838451 10.069473 5.827632 3.489049 8.839424 39 H 6.491642 8.442324 4.882927 3.496804 7.261035 40 H 5.019280 7.025462 2.507911 5.660700 6.039321 41 H 4.117916 4.241745 4.925947 10.649678 4.387436 42 H 7.088740 6.051962 8.277267 14.861176 7.027192 43 H 6.715590 6.068124 7.428940 14.644606 6.970641 44 H 3.253237 3.987958 4.076089 10.919803 4.125810 45 H 2.493151 4.192239 2.735059 9.163067 3.735329 46 H 5.546282 6.777853 2.967057 9.598150 6.506567 47 H 6.584507 7.818754 3.475515 10.543101 7.647480 48 H 6.032356 6.808595 4.164177 11.289149 6.878509 11 12 13 14 15 11 C 0.000000 12 C 2.520957 0.000000 13 C 3.304310 1.554892 0.000000 14 C 4.747910 2.550038 1.563685 0.000000 15 C 5.799504 3.915408 2.550922 1.532814 0.000000 16 C 5.398248 2.952367 2.506512 1.501446 2.481989 17 C 7.138010 4.727380 4.784331 3.914226 4.697166 18 C 6.566662 4.325789 4.233707 3.664170 4.351716 19 C 10.176105 8.887931 8.871796 8.898468 9.236403 20 C 7.242685 5.292991 5.235541 4.919404 5.470271 21 C 8.211055 6.309777 6.466852 6.131051 6.771080 22 C 9.070173 7.388889 7.530687 7.326192 7.878293 23 C 9.068322 7.598138 7.572344 7.521823 7.910265 24 C 8.196695 6.776146 6.552219 6.575516 6.834956 25 C 7.241644 5.584878 5.301989 5.215239 5.527555 26 C 3.193546 2.500380 1.520113 2.535614 3.005829 27 C 3.503331 3.548377 2.527355 3.635643 3.697517 28 C 4.153980 4.681345 3.803565 4.790454 4.713648 29 C 4.519635 5.037908 4.344041 5.138617 5.154421 30 C 4.277714 4.361528 3.843295 4.427612 4.681255 31 C 3.629132 3.091715 2.556925 3.118285 3.633860 32 H 3.125429 4.440480 5.150122 6.561397 7.513577 33 H 1.080963 2.858920 3.494654 4.821106 5.814277 34 H 4.215566 2.625852 1.921809 2.517151 3.105039 35 H 4.912487 2.756866 2.171688 1.093866 2.160387 36 H 8.061007 5.682244 5.843556 4.953144 5.702678 37 H 8.454566 6.444223 6.749471 6.296197 7.059571 38 H 9.900956 8.241241 8.489284 8.261144 8.866523 39 H 8.449581 7.251884 6.905050 7.053949 7.169001 40 H 6.708833 5.121323 4.597111 4.585167 4.735417 41 H 3.750197 3.783922 2.716775 3.878699 3.847316 42 H 5.344765 6.082149 5.428246 6.193636 6.128377 43 H 4.971399 5.045034 4.692782 5.099532 5.394224 44 H 2.759628 1.091488 2.191803 2.837883 4.246024 45 H 3.315868 1.091672 2.183750 2.738319 4.175202 46 H 5.930929 4.199202 2.760490 2.162442 1.092017 47 H 6.775549 4.719179 3.508366 2.175904 1.093364 48 H 5.770893 4.235890 2.811630 2.171021 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433507 0.000000 18 C 2.227106 1.371356 0.000000 19 C 7.729380 6.613484 5.696904 0.000000 20 C 3.589458 2.535805 1.466895 4.230154 0.000000 21 C 4.716409 3.035574 2.501023 3.718920 1.401953 22 C 5.971048 4.412455 3.772022 2.452434 2.423515 23 C 6.315863 5.208078 4.266629 1.430298 2.799861 24 C 5.529807 4.939853 3.758713 2.454157 2.423111 25 C 4.146059 3.757634 2.480720 3.721202 1.401714 26 C 3.850959 6.217739 5.724446 10.233615 6.719865 27 C 4.874355 7.224209 6.535071 10.466392 7.335543 28 C 6.135882 8.524599 7.894626 11.802359 8.721086 29 C 6.578046 8.974710 8.533222 12.849765 9.512254 30 C 5.862355 8.191458 7.935025 12.669511 9.052626 31 C 4.509313 6.818372 6.573034 11.428213 7.717251 32 H 6.665609 7.777209 6.864308 8.562119 6.900737 33 H 5.689215 7.582105 7.137641 11.110452 7.962009 34 H 2.466222 4.184933 3.161249 7.044655 3.747283 35 H 2.120383 4.265772 4.329869 9.787670 5.693356 36 H 3.493643 1.080804 2.212755 6.609294 2.938317 37 H 4.822199 2.751151 2.726198 4.587332 2.160677 38 H 6.863847 5.083593 4.650521 2.668734 3.409615 39 H 6.174073 5.879847 4.631006 2.672199 3.408887 40 H 3.759471 4.019578 2.676214 4.599095 2.149678 41 H 4.896199 7.126183 6.260613 9.700339 6.872748 42 H 7.646926 10.046840 9.614029 13.867051 10.585888 43 H 6.504049 8.747397 8.633513 13.562791 9.826783 44 H 3.391388 5.109536 4.976977 9.821364 6.082345 45 H 2.538209 3.849338 3.472261 8.063904 4.411205 46 H 2.756810 4.810435 4.181084 8.530636 5.062666 47 H 2.706684 4.538953 4.424713 9.430338 5.597930 48 H 3.435190 5.730099 5.403035 10.201432 6.510491 21 22 23 24 25 21 C 0.000000 22 C 1.385764 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788982 2.426244 1.401193 0.000000 25 C 2.415527 2.790328 2.412739 1.386619 0.000000 26 C 7.975666 9.012538 8.975304 7.880426 6.676976 27 C 8.646651 9.546594 9.309473 8.104615 7.031191 28 C 10.033094 10.931896 10.671200 9.446683 8.399110 29 C 10.788117 11.788058 11.655128 10.485064 9.354367 30 C 10.265598 11.367991 11.398123 10.320207 9.097820 31 C 8.907637 10.035899 10.126795 9.098668 7.842327 32 H 7.632223 8.048551 7.783137 7.055621 6.585380 33 H 8.966601 9.908656 9.954695 9.056743 8.021737 34 H 5.059254 5.944416 5.794347 4.690071 3.510666 35 H 6.794620 8.062188 8.387685 7.527954 6.154088 36 H 2.941683 4.261031 5.276102 5.281372 4.282438 37 H 1.085939 2.137163 3.392436 3.874593 3.402943 38 H 2.151586 1.085309 2.155608 3.407151 3.875563 39 H 3.874279 3.407469 2.155031 1.085332 2.151540 40 H 3.395984 3.875073 3.398709 2.147723 1.084790 41 H 8.200201 8.983925 8.614976 7.359517 6.389533 42 H 11.867274 12.855031 12.693419 11.504100 10.396425 43 H 10.993439 12.148704 12.262492 11.230324 9.974522 44 H 7.022002 8.177266 8.504514 7.746858 6.519478 45 H 5.322265 6.428512 6.752540 6.059175 4.873637 46 H 6.428475 7.405963 7.267751 6.096883 4.870041 47 H 6.816141 7.961931 8.090281 7.101473 5.791130 48 H 7.825370 8.917842 8.899343 7.772932 6.496240 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409856 1.387972 0.000000 29 C 2.824718 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.573007 5.487750 6.306386 7.116631 7.183185 33 H 2.988411 3.374136 3.747689 3.804767 3.455580 34 H 3.193821 3.607851 4.995305 5.875798 5.633306 35 H 2.757774 4.046158 5.008682 5.057806 4.096772 36 H 7.271701 8.299379 9.595141 10.015103 9.187237 37 H 8.268130 9.080349 10.452536 11.092325 10.445124 38 H 9.985453 10.562244 11.947866 12.774815 12.310692 39 H 8.115112 8.154581 9.442643 10.574323 10.551244 40 H 5.871340 6.114538 7.461097 8.463433 8.295301 41 H 2.145097 1.082991 2.151094 3.407637 3.872055 42 H 3.909124 3.405645 2.147493 1.084668 2.166725 43 H 3.411422 3.873662 3.386643 2.167078 1.085048 44 H 2.710885 3.936845 4.860625 4.909672 3.989526 45 H 3.451541 4.468589 5.684472 6.098726 5.398944 46 H 3.328931 3.691422 4.799890 5.505389 5.269216 47 H 4.015080 4.758632 5.696503 6.021065 5.451640 48 H 2.668060 3.214133 3.982482 4.302827 3.905917 31 32 33 34 35 31 C 0.000000 32 H 6.464443 0.000000 33 H 3.022647 4.157393 0.000000 34 H 4.431349 4.802046 4.800377 0.000000 35 H 2.815432 7.095055 4.787571 3.515656 0.000000 36 H 7.816354 8.571502 8.516179 5.221994 5.213336 37 H 9.064802 8.088609 9.151354 5.583239 6.806539 38 H 10.964781 8.786014 10.747907 6.963922 8.935633 39 H 9.406688 7.122570 9.326228 4.988113 8.067992 40 H 7.096757 6.266522 7.439048 2.748230 5.605422 41 H 3.370409 5.086121 3.911204 3.164160 4.529978 42 H 3.392305 7.889643 4.566797 6.930103 6.068522 43 H 2.136293 7.999760 4.032766 6.554472 4.565583 44 H 2.767122 5.160221 2.733908 3.625172 2.602059 45 H 4.082665 4.580434 3.813399 2.538494 3.036606 46 H 4.263984 7.235282 6.099189 2.666844 3.062576 47 H 4.444675 8.479837 6.764729 3.925493 2.525995 48 H 3.091977 7.762871 5.617332 3.760496 2.483217 36 37 38 39 40 36 H 0.000000 37 H 2.332833 0.000000 38 H 4.731860 2.467926 0.000000 39 H 6.295031 4.959830 4.299596 0.000000 40 H 4.745475 4.296659 4.960328 2.483428 0.000000 41 H 8.201247 8.745691 10.020477 7.307722 5.431768 42 H 11.083669 12.176879 13.845867 11.551955 9.486218 43 H 9.693945 11.088874 13.060207 11.513820 9.212652 44 H 5.998305 7.016281 8.976700 8.275929 6.094657 45 H 4.750019 5.399708 7.237630 6.652684 4.588895 46 H 5.826720 6.875230 8.439581 6.315377 3.969941 47 H 5.438754 7.021406 8.906455 7.504690 5.102583 48 H 6.735083 8.116899 9.916534 8.028663 5.639752 41 42 43 44 45 41 H 0.000000 42 H 4.292208 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.422838 5.904380 4.471619 0.000000 45 H 4.544163 7.153461 6.046960 1.775770 0.000000 46 H 3.530215 6.472266 6.104317 4.763874 4.385089 47 H 4.926287 6.947873 6.033035 4.946468 4.831874 48 H 3.568124 5.210641 4.607155 4.432417 4.733941 46 47 48 46 H 0.000000 47 H 1.777600 0.000000 48 H 1.772238 1.774852 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343149 0.0739913 0.0660876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9969088986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9425419803 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000249 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245559 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003747 -0.000018788 0.000001759 2 9 -0.000001476 -0.000002269 0.000000070 3 9 -0.000001216 0.000000259 0.000001315 4 8 0.000001121 -0.000003525 -0.000001831 5 7 -0.000012695 0.000017740 0.000013190 6 7 0.000002419 -0.000005069 -0.000003043 7 7 -0.000002060 -0.000001758 -0.000000715 8 7 0.000002181 -0.000001048 -0.000000878 9 7 -0.009851698 0.005802006 -0.008819166 10 6 -0.000000295 0.000000153 0.000001123 11 6 0.000003474 -0.000005655 -0.000006003 12 6 -0.000000372 -0.000011799 -0.000001259 13 6 0.000002169 -0.000016431 -0.000003602 14 6 0.000001242 -0.000007659 -0.000003281 15 6 -0.000005050 -0.000006172 0.000005221 16 6 0.000006832 0.000012895 0.000004501 17 6 -0.000003494 0.000015952 0.000005486 18 6 0.000010503 -0.000015741 -0.000004799 19 6 0.009586655 -0.005642829 0.008583414 20 6 -0.000029661 0.000011549 -0.000021219 21 6 0.000018941 -0.000020535 0.000041212 22 6 -0.000127859 0.000061536 0.000057572 23 6 0.000313768 -0.000185957 0.000282782 24 6 0.000025275 0.000004498 -0.000151342 25 6 0.000043834 -0.000013325 0.000015424 26 6 0.000010020 0.000029900 0.000010392 27 6 -0.000005384 -0.000012762 -0.000004161 28 6 0.000002192 -0.000000554 -0.000001013 29 6 -0.000001998 -0.000003661 -0.000001478 30 6 0.000000627 -0.000000255 -0.000000235 31 6 0.000005000 0.000007114 0.000002405 32 1 -0.000001249 0.000001153 0.000001214 33 1 -0.000003200 0.000006064 0.000004830 34 1 0.000002829 0.000006128 -0.000001810 35 1 0.000006363 0.000005614 -0.000007956 36 1 -0.000001867 -0.000000335 -0.000000216 37 1 0.000001927 -0.000005072 0.000003684 38 1 0.000000332 -0.000004331 -0.000005452 39 1 -0.000002735 0.000003921 0.000004469 40 1 0.000004822 -0.000002166 0.000002102 41 1 0.000000578 0.000000217 -0.000000101 42 1 0.000001112 0.000000980 0.000000499 43 1 0.000000502 -0.000000039 -0.000000155 44 1 -0.000001871 -0.000002858 -0.000001950 45 1 0.000001293 0.000003380 0.000001509 46 1 0.000000631 -0.000000653 -0.000000070 47 1 -0.000000022 0.000000231 -0.000002730 48 1 0.000001307 -0.000000042 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851698 RMS 0.001679509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439297 RMS 0.000895894 Search for a local minimum. Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314239 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56615 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95494 0.00000 0.00000 0.00001 0.00001 2.95494 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89660 0.00000 0.00000 0.00000 0.00000 2.89660 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86082 -0.00000 0.00000 -0.00000 -0.00000 1.86082 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26122 0.00000 0.00000 0.00000 0.00000 2.26122 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11980 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94116 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86858 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A25 1.89893 0.00000 0.00000 0.00001 0.00001 1.89894 A26 1.93052 -0.00000 0.00000 -0.00001 -0.00001 1.93051 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91469 0.00000 0.00000 0.00001 0.00001 1.91471 A29 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91573 -0.00000 0.00000 -0.00001 -0.00001 1.91572 A31 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89460 0.00000 0.00000 0.00000 0.00000 1.89461 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A44 2.24369 0.00000 0.00000 0.00001 0.00001 2.24370 A45 1.99057 0.00001 0.00000 0.00002 0.00002 1.99059 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20932 -0.00000 0.00000 -0.00001 -0.00001 2.20931 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08913 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07667 0.00002 0.00000 0.00008 0.00008 2.07675 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09491 0.00000 0.00000 0.00001 0.00001 2.09492 A53 2.08026 -0.00001 0.00000 -0.00003 -0.00003 2.08022 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09716 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10345 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09787 -0.00001 0.00000 -0.00003 -0.00003 2.09784 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13703 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D2 -3.13957 -0.00000 0.00000 -0.00001 -0.00001 -3.13958 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10410 -0.00000 0.00000 -0.00001 -0.00001 -3.10411 D5 1.19149 -0.00000 0.00000 -0.00001 -0.00001 1.19148 D6 -0.92652 -0.00000 0.00000 -0.00002 -0.00002 -0.92654 D7 -3.03021 -0.00000 0.00000 -0.00000 -0.00000 -3.03022 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04860 -0.00000 0.00000 -0.00002 -0.00002 3.04859 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12924 0.00000 0.00000 0.00001 0.00001 3.12925 D12 -3.03882 0.00001 0.00000 0.00002 0.00002 -3.03880 D13 0.10548 0.00001 0.00000 0.00003 0.00003 0.10551 D14 -1.58865 0.00001 0.00000 0.00002 0.00002 -1.58863 D15 2.55433 0.00001 0.00000 0.00002 0.00002 2.55435 D16 0.50208 0.00001 0.00000 0.00002 0.00002 0.50210 D17 1.42436 0.00000 0.00000 0.00001 0.00001 1.42437 D18 -0.71584 0.00000 0.00000 0.00000 0.00000 -0.71584 D19 -2.76809 0.00000 0.00000 0.00000 0.00000 -2.76809 D20 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01040 0.00000 0.00000 0.00000 0.00000 0.01040 D25 -3.13403 -0.00000 0.00000 -0.00001 -0.00001 -3.13403 D26 -0.00703 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D27 3.13161 0.00000 0.00000 0.00001 0.00001 3.13162 D28 0.01398 0.00000 0.00000 0.00001 0.00001 0.01399 D29 -3.14103 0.00001 0.00000 0.00002 0.00002 -3.14101 D30 0.88118 0.00000 0.00000 0.00000 0.00000 0.88118 D31 3.00761 0.00000 0.00000 0.00001 0.00001 3.00762 D32 -1.16150 0.00000 0.00000 0.00000 0.00000 -1.16150 D33 3.01115 0.00000 0.00000 0.00001 0.00001 3.01116 D34 -1.14561 0.00000 0.00000 0.00001 0.00001 -1.14560 D35 0.96847 0.00000 0.00000 0.00000 0.00000 0.96847 D36 -1.17293 0.00000 0.00000 0.00001 0.00001 -1.17292 D37 0.95350 0.00000 0.00000 0.00001 0.00001 0.95352 D38 3.06758 0.00000 0.00000 0.00000 0.00000 3.06759 D39 -1.02064 0.00001 0.00000 0.00002 0.00002 -1.02061 D40 1.09880 0.00001 0.00000 0.00002 0.00002 1.09882 D41 -3.11922 0.00001 0.00000 0.00003 0.00003 -3.11919 D42 3.14057 0.00001 0.00000 0.00002 0.00002 3.14059 D43 -1.02318 0.00001 0.00000 0.00002 0.00002 -1.02316 D44 1.04199 0.00001 0.00000 0.00003 0.00003 1.04202 D45 1.04564 0.00001 0.00000 0.00002 0.00002 1.04566 D46 -3.11811 0.00000 0.00000 0.00002 0.00002 -3.11809 D47 -1.05294 0.00001 0.00000 0.00002 0.00002 -1.05292 D48 -0.05027 0.00001 0.00000 0.00005 0.00005 -0.05022 D49 3.13887 0.00001 0.00000 0.00002 0.00002 3.13889 D50 2.02585 0.00001 0.00000 0.00005 0.00005 2.02590 D51 -1.06820 0.00001 0.00000 0.00002 0.00002 -1.06818 D52 -2.15293 0.00001 0.00000 0.00005 0.00005 -2.15288 D53 1.03621 0.00001 0.00000 0.00002 0.00002 1.03623 D54 0.99788 0.00000 0.00000 0.00001 0.00001 0.99788 D55 3.09711 0.00000 0.00000 0.00001 0.00001 3.09712 D56 -1.08710 0.00000 0.00000 0.00001 0.00001 -1.08709 D57 -1.12095 -0.00000 0.00000 -0.00000 -0.00000 -1.12095 D58 0.97829 0.00000 0.00000 0.00000 0.00000 0.97829 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08369 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10026 0.00000 0.00000 0.00001 0.00001 -1.10025 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33377 0.00002 0.00000 0.00005 0.00005 2.33382 D64 -0.80460 0.00001 0.00000 0.00004 0.00004 -0.80456 D65 -1.81777 0.00002 0.00000 0.00006 0.00006 -1.81772 D66 1.32705 0.00001 0.00000 0.00004 0.00004 1.32709 D67 0.27126 0.00001 0.00000 0.00005 0.00005 0.27131 D68 -2.86711 0.00001 0.00000 0.00003 0.00003 -2.86708 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 -3.14139 -0.00001 0.00000 -0.00002 -0.00002 -3.14141 D71 3.09547 0.00000 0.00000 0.00001 0.00001 3.09548 D72 -0.03156 -0.00000 0.00000 -0.00001 -0.00001 -0.03157 D73 2.84456 0.00001 0.00000 0.00004 0.00004 2.84460 D74 -0.29672 0.00002 0.00000 0.00005 0.00005 -0.29667 D75 -0.31229 0.00002 0.00000 0.00006 0.00006 -0.31224 D76 2.82961 0.00002 0.00000 0.00007 0.00007 2.82968 D77 3.12816 0.00000 0.00000 0.00002 0.00002 3.12818 D78 -0.03751 0.00001 0.00000 0.00002 0.00002 -0.03749 D79 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13147 -0.00001 0.00000 -0.00002 -0.00002 -3.13149 D82 0.00362 -0.00000 0.00000 -0.00001 -0.00001 0.00361 D83 0.01042 -0.00000 0.00000 -0.00001 -0.00001 0.01042 D84 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13767 D85 0.00698 0.00000 0.00000 0.00001 0.00001 0.00699 D86 3.13723 0.00000 0.00000 0.00001 0.00001 3.13724 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14136 D90 0.00322 -0.00000 0.00000 -0.00001 -0.00001 0.00322 D91 0.01100 -0.00000 0.00000 -0.00001 -0.00001 0.01100 D92 -3.12714 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D93 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D98 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D99 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09730 -0.00001 0.00000 -0.00003 -0.00003 -3.09732 D102 0.02946 -0.00000 0.00000 -0.00002 -0.00002 0.02945 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12590 0.00000 0.00000 0.00001 0.00001 3.12591 D105 -0.03540 0.00000 0.00000 0.00002 0.00002 -0.03538 D106 3.09443 0.00001 0.00000 0.00003 0.00003 3.09445 D107 -3.13075 -0.00000 0.00000 -0.00001 -0.00001 -3.13076 D108 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01480 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12431 -0.00000 0.00000 -0.00001 -0.00001 -3.12432 D113 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D115 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14148 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D120 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D121 3.13136 0.00000 0.00000 0.00001 0.00001 3.13137 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.01007 0.00000 0.00000 0.00001 0.00001 -0.01006 D124 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032930 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-9.199285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996199 7.965081 6.678591 2 9 0 -2.065019 10.760874 2.810439 3 9 0 2.431515 9.546323 0.021869 4 8 0 1.047742 8.400832 4.457514 5 7 0 1.086836 11.118086 5.117066 6 7 0 2.048780 10.818701 6.013720 7 7 0 2.792845 12.359298 4.529109 8 7 0 -0.521755 7.364213 6.469234 9 7 0 3.797705 4.336294 11.940659 10 6 0 3.045533 11.590982 5.619842 11 6 0 1.551633 12.027053 4.236647 12 6 0 -0.157703 10.397370 5.118418 13 6 0 -0.093788 9.162200 4.176101 14 6 0 -1.385478 8.298373 4.350623 15 6 0 -1.352318 7.071886 3.431846 16 6 0 -1.510762 7.858229 5.780630 17 6 0 -2.201006 7.298651 8.046115 18 6 0 -0.883802 7.048227 7.758190 19 6 0 3.018344 4.795206 11.242903 20 6 0 0.117269 6.480482 8.667702 21 6 0 -0.082397 6.468754 10.055388 22 6 0 0.863771 5.915235 10.903039 23 6 0 2.039819 5.366873 10.371467 24 6 0 2.254693 5.384504 8.986756 25 6 0 1.299919 5.937254 8.146888 26 6 0 0.035957 9.646899 2.741188 27 6 0 1.181902 9.353707 2.002744 28 6 0 1.319495 9.842513 0.711000 29 6 0 0.345663 10.629555 0.111077 30 6 0 -0.802694 10.929738 0.837818 31 6 0 -0.937041 10.437821 2.126822 32 1 0 3.990219 11.604794 6.145394 33 1 0 0.956430 12.408145 3.418732 34 1 0 0.911076 8.009112 5.339701 35 1 0 -2.250538 8.919402 4.100547 36 1 0 -2.738771 7.104423 8.963298 37 1 0 -0.976106 6.916567 10.479655 38 1 0 0.708281 5.911219 11.977135 39 1 0 3.168306 4.962495 8.580377 40 1 0 1.458109 5.948616 7.073756 41 1 0 1.965225 8.755153 2.451082 42 1 0 0.490513 10.996276 -0.899387 43 1 0 -1.596385 11.540230 0.419864 44 1 0 -0.968084 11.065601 4.821608 45 1 0 -0.326545 10.073167 6.147074 46 1 0 -0.458478 6.479350 3.637884 47 1 0 -2.235069 6.445972 3.588143 48 1 0 -1.327005 7.381278 2.383687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862731 0.000000 3 F 8.733404 5.428635 0.000000 4 O 4.634276 4.239332 4.785596 0.000000 5 N 5.389895 3.922030 5.499058 2.796427 0.000000 6 N 5.834125 5.214183 6.137403 3.044659 1.348687 7 N 7.579079 5.395149 5.325279 4.326657 2.190153 8 N 2.554946 5.225491 7.419699 2.754073 4.302033 9 N 9.328161 12.609824 13.079313 8.948755 9.995145 10 C 7.125351 5.890634 5.991240 3.939445 2.076754 11 C 6.568522 4.088698 4.969162 3.667720 1.348108 12 C 4.050583 3.016083 5.779546 2.424058 1.438162 13 C 4.014915 2.882108 4.876715 1.400701 2.470785 14 C 2.850428 2.982927 5.904653 2.437721 3.827604 15 C 3.747198 3.808244 5.662877 2.928888 5.016092 16 C 1.739044 4.189819 7.180149 2.931040 4.220723 17 C 1.716562 6.278358 9.534191 4.964597 5.829006 18 C 2.543301 6.297560 8.779663 4.056460 5.236669 19 C 8.188760 11.512438 12.199553 7.932548 9.013069 20 C 3.981744 7.575729 9.460737 4.720085 5.920679 21 C 4.704466 8.651149 10.791789 6.028792 6.882617 22 C 6.078421 9.876650 11.577672 6.910632 7.784402 23 C 6.763838 10.154511 11.168501 6.720414 7.848144 24 C 6.289584 9.258086 9.885404 5.573957 7.015152 25 C 4.972384 7.941523 8.962244 4.443454 6.005517 26 C 5.246487 2.379041 3.625398 2.349929 2.985554 27 C 6.422488 3.629736 2.350000 2.636639 3.580653 28 C 7.600138 4.087293 1.341350 4.023513 4.592890 29 C 7.835796 3.621490 2.352048 4.934738 5.084086 30 C 6.907625 2.348023 3.611055 4.787659 4.681641 31 C 5.574331 1.357951 4.070966 3.677065 3.674289 32 H 7.895685 6.964197 6.645632 4.666099 3.118329 33 H 6.781649 3.494664 4.680232 4.140768 2.136725 34 H 4.130540 4.777709 5.740566 0.974873 3.121887 35 H 2.848341 2.256062 6.241015 3.357825 4.123783 36 H 2.454973 7.188967 10.613383 6.026645 6.748204 37 H 4.430378 8.647618 11.308969 6.524200 7.117995 38 H 6.783516 10.734927 12.613956 7.928310 8.620632 39 H 7.115717 9.710873 9.736652 5.772083 7.363310 40 H 4.905420 7.331175 7.976223 3.609223 5.539847 41 H 6.565955 4.516074 2.597009 2.234522 3.669127 42 H 8.875306 4.510983 2.592019 5.978564 6.047160 43 H 7.342536 2.557707 4.511988 5.757590 5.426010 44 H 4.144256 2.311044 6.074781 3.361117 2.076715 45 H 3.442904 3.824705 6.738145 2.745903 2.037258 46 H 4.230049 4.647266 5.552833 2.575381 5.108213 47 H 3.526738 4.387723 6.641347 3.918435 5.933069 48 H 4.644700 3.485463 4.938833 3.313559 5.221276 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329970 6.300915 0.000000 9 N 8.955944 10.968564 7.600165 0.000000 10 C 1.321012 1.357888 5.595765 9.651372 0.000000 11 C 2.205733 1.317774 5.570050 11.115053 2.082096 12 C 2.418193 3.591961 3.340251 9.946097 3.454975 13 C 3.272834 4.321886 2.945229 9.935866 4.223589 14 C 4.572973 5.829353 2.471272 10.008601 5.664455 15 C 5.680860 6.807576 3.162439 10.315333 6.674627 16 C 4.635631 6.351926 1.302445 8.861704 5.892293 17 C 5.880652 7.932088 2.304503 7.741289 7.199796 18 C 5.085243 7.221646 1.375621 6.838430 6.375643 19 C 8.035354 10.116391 6.474566 1.142307 8.820551 20 C 5.440083 7.671189 2.454096 5.371722 6.631846 21 C 6.308648 8.573523 3.722282 4.812153 7.462924 22 C 7.025217 9.266837 4.865989 3.489652 8.055207 23 C 6.979432 9.142987 5.077248 2.571890 7.894867 24 C 6.197729 8.295057 4.238611 3.493590 7.105062 25 C 5.379565 7.520625 2.858185 4.816089 6.434109 26 C 4.016720 4.260774 4.406816 11.268697 4.596047 27 C 4.357249 4.243964 5.177844 11.435865 4.643481 28 C 5.440923 4.804469 6.533715 12.750106 5.489361 29 C 6.146347 5.338513 7.200072 13.836934 6.209681 30 C 5.910432 5.347633 6.671188 13.708036 6.173642 31 C 4.916114 4.834781 5.336297 12.488308 5.421426 32 H 2.098681 2.148338 6.200428 9.298024 1.081124 33 H 3.233191 2.146565 6.077158 12.076872 3.142768 34 H 3.105232 4.808558 1.935134 8.086708 4.179016 35 H 5.074614 6.119826 3.319335 10.911163 6.123231 36 H 6.739178 8.824654 3.347089 7.697579 8.047737 37 H 6.657414 8.901534 4.060824 5.619752 7.851210 38 H 7.838535 10.069569 5.827619 3.467890 8.839548 39 H 6.491241 8.441945 4.882798 3.475596 7.260625 40 H 5.018994 7.025211 2.507832 5.635604 6.039046 41 H 4.117961 4.241817 4.925985 10.627152 4.387486 42 H 7.088779 6.052035 8.277267 14.837778 7.027244 43 H 6.715583 6.068122 7.428919 14.619221 6.970635 44 H 3.253239 3.987956 4.076047 10.893906 4.125811 45 H 2.493146 4.192231 2.735019 9.137109 3.735323 46 H 5.546252 6.777844 2.967074 9.573080 6.506537 47 H 6.584493 7.818744 3.475529 10.517111 7.647462 48 H 6.032325 6.808574 4.164183 11.263672 6.878473 11 12 13 14 15 11 C 0.000000 12 C 2.520956 0.000000 13 C 3.304309 1.554893 0.000000 14 C 4.747912 2.550045 1.563688 0.000000 15 C 5.799511 3.915415 2.550927 1.532815 0.000000 16 C 5.398263 2.952377 2.506526 1.501447 2.481981 17 C 7.138076 4.727425 4.784370 3.914229 4.697145 18 C 6.566682 4.325780 4.233718 3.664158 4.351703 19 C 10.175386 8.887116 8.871060 8.897716 9.235723 20 C 7.242658 5.292923 5.235517 4.919364 5.470250 21 C 8.211120 6.309783 6.466901 6.131058 6.771099 22 C 9.070185 7.388828 7.530698 7.326161 7.878301 23 C 9.068205 7.597995 7.572275 7.521762 7.910247 24 C 8.196419 6.775877 6.552004 6.575348 6.834824 25 C 7.241477 5.584704 5.301871 5.215157 5.527510 26 C 3.193556 2.500387 1.520112 2.535603 3.005830 27 C 3.503399 3.548408 2.527358 3.635616 3.697474 28 C 4.154070 4.681380 3.803566 4.790417 4.713593 29 C 4.519701 5.037932 4.344038 5.138581 5.154382 30 C 4.277733 4.361533 3.843290 4.427587 4.681249 31 C 3.629121 3.091707 2.556917 3.118272 3.633877 32 H 3.125431 4.440474 5.150096 6.561383 7.513541 33 H 1.080964 2.858923 3.494671 4.821118 5.814306 34 H 4.215554 2.625839 1.921804 2.517163 3.105038 35 H 4.912486 2.756884 2.171689 1.093867 2.160388 36 H 8.061084 5.682298 5.843599 4.953150 5.702655 37 H 8.454683 6.444271 6.749529 6.296190 7.059552 38 H 9.901000 8.241205 8.489306 8.261114 8.866520 39 H 8.449236 7.251576 6.904811 7.053782 7.168887 40 H 6.708601 5.121094 4.596946 4.585062 4.735372 41 H 3.750285 3.783964 2.716783 3.878674 3.847256 42 H 5.344841 6.082175 5.428243 6.193596 6.128331 43 H 4.971403 5.045032 4.692775 5.099508 5.394228 44 H 2.759627 1.091488 2.191805 2.837885 4.246037 45 H 3.315864 1.091672 2.183752 2.738334 4.175209 46 H 5.930942 4.199205 2.760500 2.162445 1.092016 47 H 6.775554 4.719188 3.508372 2.175906 1.093364 48 H 5.770896 4.235898 2.811629 2.171018 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433513 0.000000 18 C 2.227089 1.371364 0.000000 19 C 7.728605 6.612738 5.696145 0.000000 20 C 3.589408 2.535778 1.466864 4.229427 0.000000 21 C 4.716399 3.035525 2.501032 3.718272 1.402027 22 C 5.970989 4.412337 3.771970 2.451970 2.423531 23 C 6.315794 5.208035 4.266582 1.429586 2.799846 24 C 5.529666 4.939840 3.758656 2.453699 2.423127 25 C 4.145991 3.757663 2.480722 3.720561 1.401785 26 C 3.850960 6.217759 5.724453 10.232923 6.719849 27 C 4.874353 7.224241 6.535100 10.465801 7.335566 28 C 6.135869 8.524615 7.894646 11.801796 8.721106 29 C 6.578024 8.974702 8.533220 12.849141 9.512245 30 C 5.862331 8.191436 7.935002 12.668805 9.052585 31 C 4.509297 6.818359 6.573012 11.427472 7.717202 32 H 6.665628 7.777331 6.864364 8.561521 6.900750 33 H 5.689230 7.582150 7.137651 11.109725 7.961976 34 H 2.466269 4.185031 3.161325 7.043973 3.747322 35 H 2.120386 4.265770 4.329852 9.786897 5.693307 36 H 3.493652 1.080806 2.212771 6.608589 2.938306 37 H 4.822180 2.751088 2.726211 4.586758 2.160744 38 H 6.863794 5.083486 4.650485 2.668515 3.409648 39 H 6.173939 5.879844 4.630966 2.671989 3.408920 40 H 3.759387 4.019602 2.676217 4.598530 2.149743 41 H 4.896208 7.126238 6.260666 9.699812 6.872803 42 H 7.646900 10.046826 9.614025 13.866450 10.585882 43 H 6.504020 8.747357 8.633475 13.562052 9.826723 44 H 3.391380 5.109545 4.976938 9.820514 6.082248 45 H 2.538228 3.849402 3.472246 8.063041 4.411113 46 H 2.756804 4.810421 4.181081 8.530003 5.062662 47 H 2.706675 4.538914 4.424695 9.429673 5.597911 48 H 3.435182 5.730079 5.403021 10.200762 6.510469 21 22 23 24 25 21 C 0.000000 22 C 1.385688 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789187 2.426619 1.401394 0.000000 25 C 2.415711 2.790534 2.412787 1.386545 0.000000 26 C 7.975722 9.012570 8.975257 7.880223 6.676874 27 C 8.646762 9.546704 9.309478 8.104435 7.031115 28 C 10.033202 10.932011 10.671215 9.446511 8.399039 29 C 10.788180 11.788117 11.655110 10.484876 9.354280 30 C 10.265613 11.367983 11.398062 10.320002 9.097713 31 C 8.907641 10.035870 10.126716 9.098454 7.842211 32 H 7.632376 8.048662 7.783021 7.055310 6.585188 33 H 8.966645 9.908649 9.954585 9.056484 8.021587 34 H 5.059387 5.944518 5.794320 4.689870 3.510568 35 H 6.794604 8.062124 8.387613 7.527791 6.154008 36 H 2.941608 4.260877 5.276072 5.281416 4.282501 37 H 1.085935 2.137070 3.392501 3.874794 3.403108 38 H 2.151540 1.085299 2.155801 3.407519 3.875758 39 H 3.874473 3.407837 2.155228 1.085322 2.151497 40 H 3.396149 3.875275 3.398780 2.147635 1.084788 41 H 8.200357 8.984092 8.615016 7.359354 6.389475 42 H 11.867341 12.855099 12.693411 11.503918 10.396342 43 H 10.993423 12.148659 12.262411 11.230111 9.974408 44 H 7.021958 8.177150 8.504347 7.746587 6.519299 45 H 5.322247 6.428410 6.752361 6.058889 4.873439 46 H 6.428523 7.406014 7.267753 6.096754 4.870004 47 H 6.816141 7.961922 8.090278 7.101387 5.791121 48 H 7.825392 8.917856 8.899324 7.772785 6.496185 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824715 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396940 1.386205 32 H 5.572984 5.487767 6.306429 7.116661 7.183181 33 H 2.988446 3.374233 3.747812 3.804866 3.455622 34 H 3.193815 3.607848 4.995302 5.875792 5.633296 35 H 2.757747 4.046115 5.008622 5.057742 4.096719 36 H 7.271723 8.299414 9.595159 10.015094 9.187212 37 H 8.268183 9.080455 10.452634 11.092374 10.445125 38 H 9.985491 10.562363 11.947989 12.774878 12.310685 39 H 8.114885 8.154372 9.442444 10.574115 10.551021 40 H 5.871197 6.114417 7.460986 8.463311 8.295164 41 H 2.145098 1.082991 2.151094 3.407637 3.872057 42 H 3.909121 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873664 3.386644 2.167078 1.085048 44 H 2.710896 3.936878 4.860664 4.909701 3.989536 45 H 3.451546 4.468614 5.684501 6.098746 5.398948 46 H 3.328948 3.691403 4.799865 5.505380 5.269233 47 H 4.015075 4.758582 5.696434 6.021007 5.451618 48 H 2.668054 3.214064 3.982401 4.302775 3.905917 31 32 33 34 35 31 C 0.000000 32 H 6.464413 0.000000 33 H 3.022655 4.157395 0.000000 34 H 4.431338 4.801999 4.800382 0.000000 35 H 2.815397 7.095053 4.787572 3.515670 0.000000 36 H 7.816340 8.571653 8.516231 5.222097 5.213336 37 H 9.064798 8.088861 9.151434 5.583389 6.806507 38 H 10.964755 8.786188 10.747924 6.964036 8.935569 39 H 9.406456 7.122135 9.325913 4.987878 8.067828 40 H 7.096609 6.266242 7.438844 2.748060 5.605319 41 H 3.370410 5.086157 3.911312 3.164163 4.529942 42 H 3.392304 7.889688 4.566903 6.930097 6.068452 43 H 2.136293 7.999750 4.032785 6.554461 4.565532 44 H 2.767117 5.160224 2.733905 3.625160 2.602073 45 H 4.082659 4.580430 3.813397 2.538480 3.036642 46 H 4.264014 7.235239 6.099229 2.666839 3.062578 47 H 4.444681 8.479810 6.764752 3.925505 2.525995 48 H 3.092006 7.762822 5.617364 3.760479 2.483213 36 37 38 39 40 36 H 0.000000 37 H 2.332727 0.000000 38 H 4.731713 2.467859 0.000000 39 H 6.295080 4.960021 4.299973 0.000000 40 H 4.745530 4.296798 4.960520 2.483367 0.000000 41 H 8.201307 8.745845 10.020656 7.307524 5.431660 42 H 11.083653 12.176929 13.845939 11.551753 9.486102 43 H 9.693900 11.088841 13.060159 11.513593 9.212511 44 H 5.998322 7.016270 8.976604 8.275624 6.094433 45 H 4.750094 5.399750 7.237560 6.652361 4.588643 46 H 5.826704 6.875240 8.439621 6.315270 3.969912 47 H 5.438710 7.021352 8.906428 7.504636 5.102590 48 H 6.735059 8.116883 9.916537 8.028530 5.639693 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.422879 5.904413 4.471620 0.000000 45 H 4.544197 7.153484 6.046959 1.775770 0.000000 46 H 3.530172 6.472251 6.104342 4.763884 4.385084 47 H 4.926225 6.947805 6.033023 4.946479 4.831887 48 H 3.568032 5.210581 4.607173 4.432439 4.733949 46 47 48 46 H 0.000000 47 H 1.777600 0.000000 48 H 1.772237 1.774850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344608 0.0740463 0.0661404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8852304128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8308825709 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000545 0.000199 -0.000301 Rot= 1.000000 0.000001 0.000015 0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156607 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004971 -0.000002921 -0.000031272 2 9 0.000001368 -0.000000414 -0.000004913 3 9 0.000006733 -0.000001258 -0.000004341 4 8 0.000005294 0.000006281 -0.000016013 5 7 -0.000005453 0.000019977 0.000013918 6 7 0.000001286 -0.000000400 -0.000008003 7 7 0.000006384 0.000002473 -0.000000288 8 7 -0.000005627 0.000011903 0.000003531 9 7 0.035460889 -0.020874748 0.031743520 10 6 -0.000003164 0.000000641 -0.000001190 11 6 -0.000000356 -0.000011063 -0.000001657 12 6 -0.000006682 -0.000015371 0.000000738 13 6 -0.000002424 -0.000025137 -0.000001225 14 6 0.000002325 -0.000011689 -0.000000784 15 6 -0.000003288 -0.000000162 0.000001620 16 6 -0.000024648 0.000020987 0.000003870 17 6 0.000031703 0.000003423 -0.000001711 18 6 -0.000042693 -0.000002454 -0.000012356 19 6 -0.034504107 0.020318358 -0.030889439 20 6 0.000089482 -0.000051426 0.000085770 21 6 -0.000079611 0.000051225 -0.000152991 22 6 0.000460165 -0.000215082 -0.000206894 23 6 -0.001132237 0.000664789 -0.001017032 24 6 -0.000085205 -0.000004696 0.000546665 25 6 -0.000143143 0.000081197 -0.000051708 26 6 0.000013328 0.000029858 0.000013462 27 6 -0.000006791 -0.000010950 -0.000005842 28 6 -0.000006531 0.000001409 0.000003837 29 6 0.000000082 -0.000003946 -0.000002137 30 6 -0.000000509 0.000000072 0.000000027 31 6 0.000002230 0.000007063 0.000004117 32 1 -0.000001032 0.000001221 0.000001162 33 1 -0.000003244 0.000005170 0.000004862 34 1 -0.000006016 -0.000004270 0.000014945 35 1 0.000006948 0.000004439 -0.000007605 36 1 0.000002782 -0.000001762 -0.000004201 37 1 -0.000014194 0.000005427 -0.000014242 38 1 -0.000012643 -0.000000432 0.000017976 39 1 0.000015422 -0.000002570 -0.000013590 40 1 -0.000014411 0.000006695 -0.000006436 41 1 -0.000000340 0.000000026 0.000001643 42 1 0.000001115 0.000001027 0.000000180 43 1 0.000000333 0.000000043 -0.000000292 44 1 -0.000001110 -0.000002403 -0.000001555 45 1 0.000000054 0.000000348 -0.000000733 46 1 0.000000460 -0.000000811 0.000001189 47 1 0.000000327 0.000001583 -0.000000719 48 1 0.000001722 -0.000001670 -0.000003863 ------------------------------------------------------------------- Cartesian Forces: Max 0.035460889 RMS 0.006044892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970121 RMS 0.003224485 Search for a local minimum. Step number 74 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313715 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56615 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95494 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89660 -0.00000 0.00000 -0.00000 -0.00000 2.89660 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86082 -0.00001 0.00000 -0.00001 -0.00001 1.86081 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26122 -0.00000 0.00000 -0.00000 -0.00000 2.26122 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11980 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92147 0.00000 0.00000 0.00000 0.00000 1.92148 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A25 1.89894 -0.00000 0.00000 -0.00000 -0.00000 1.89893 A26 1.93051 0.00000 0.00000 0.00000 0.00000 1.93051 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91471 -0.00001 0.00000 -0.00001 -0.00001 1.91470 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89033 A30 1.91572 0.00000 0.00000 0.00000 0.00000 1.91573 A31 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89461 0.00000 0.00000 0.00000 0.00000 1.89461 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11219 -0.00001 0.00000 -0.00001 -0.00001 2.11219 A44 2.24370 -0.00001 0.00000 -0.00001 -0.00001 2.24370 A45 1.99059 -0.00002 0.00000 -0.00002 -0.00002 1.99057 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20931 0.00001 0.00000 0.00001 0.00001 2.20932 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08913 A50 2.07675 -0.00009 0.00000 -0.00009 -0.00009 2.07667 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A53 2.08022 0.00003 0.00000 0.00003 0.00003 2.08026 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09716 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09784 0.00003 0.00000 0.00003 0.00003 2.09787 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13703 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14476 D1 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D2 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10411 -0.00000 0.00000 -0.00000 -0.00000 -3.10411 D5 1.19148 -0.00000 0.00000 -0.00000 -0.00000 1.19148 D6 -0.92654 0.00000 0.00000 0.00000 0.00000 -0.92654 D7 -3.03022 -0.00000 0.00000 -0.00000 -0.00000 -3.03022 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04859 -0.00000 0.00000 -0.00000 -0.00000 3.04858 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12925 0.00000 0.00000 0.00000 0.00000 3.12925 D12 -3.03880 0.00000 0.00000 0.00000 0.00000 -3.03880 D13 0.10551 0.00001 0.00000 0.00001 0.00001 0.10552 D14 -1.58863 0.00001 0.00000 0.00001 0.00001 -1.58862 D15 2.55435 0.00001 0.00000 0.00001 0.00001 2.55436 D16 0.50210 0.00001 0.00000 0.00001 0.00001 0.50211 D17 1.42437 0.00000 0.00000 0.00000 0.00000 1.42437 D18 -0.71584 0.00000 0.00000 0.00000 0.00000 -0.71584 D19 -2.76809 0.00000 0.00000 0.00000 0.00000 -2.76809 D20 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D21 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01040 0.00000 0.00000 0.00000 0.00000 0.01040 D25 -3.13403 -0.00000 0.00000 -0.00000 -0.00000 -3.13404 D26 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D27 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D28 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D29 -3.14101 0.00001 0.00000 0.00001 0.00001 -3.14100 D30 0.88118 0.00001 0.00000 0.00001 0.00001 0.88119 D31 3.00762 0.00000 0.00000 0.00000 0.00000 3.00762 D32 -1.16150 0.00001 0.00000 0.00001 0.00001 -1.16149 D33 3.01116 0.00000 0.00000 0.00000 0.00000 3.01116 D34 -1.14560 -0.00000 0.00000 -0.00000 -0.00000 -1.14560 D35 0.96847 0.00000 0.00000 0.00000 0.00000 0.96848 D36 -1.17292 0.00000 0.00000 0.00000 0.00000 -1.17291 D37 0.95352 -0.00000 0.00000 -0.00000 -0.00000 0.95351 D38 3.06759 0.00000 0.00000 0.00000 0.00000 3.06759 D39 -1.02061 0.00000 0.00000 0.00000 0.00000 -1.02061 D40 1.09882 0.00000 0.00000 0.00000 0.00000 1.09883 D41 -3.11919 0.00001 0.00000 0.00001 0.00001 -3.11918 D42 3.14059 0.00001 0.00000 0.00001 0.00001 3.14060 D43 -1.02316 0.00001 0.00000 0.00001 0.00001 -1.02315 D44 1.04202 0.00001 0.00000 0.00001 0.00001 1.04202 D45 1.04566 0.00000 0.00000 0.00000 0.00000 1.04566 D46 -3.11809 0.00000 0.00000 0.00000 0.00000 -3.11809 D47 -1.05292 0.00001 0.00000 0.00001 0.00001 -1.05291 D48 -0.05022 0.00001 0.00000 0.00001 0.00001 -0.05021 D49 3.13889 0.00001 0.00000 0.00000 0.00000 3.13889 D50 2.02590 0.00001 0.00000 0.00001 0.00001 2.02592 D51 -1.06818 0.00001 0.00000 0.00001 0.00001 -1.06817 D52 -2.15288 0.00002 0.00000 0.00002 0.00002 -2.15286 D53 1.03623 0.00001 0.00000 0.00001 0.00001 1.03624 D54 0.99788 -0.00000 0.00000 -0.00000 -0.00000 0.99788 D55 3.09712 -0.00000 0.00000 -0.00000 -0.00000 3.09712 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08710 D57 -1.12095 0.00001 0.00000 0.00001 0.00001 -1.12095 D58 0.97829 0.00000 0.00000 0.00000 0.00000 0.97829 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10025 0.00000 0.00000 0.00000 0.00000 -1.10025 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33382 0.00002 0.00000 0.00002 0.00002 2.33384 D64 -0.80456 0.00001 0.00000 0.00001 0.00001 -0.80455 D65 -1.81772 0.00001 0.00000 0.00001 0.00001 -1.81770 D66 1.32709 0.00001 0.00000 0.00001 0.00001 1.32710 D67 0.27131 0.00001 0.00000 0.00001 0.00001 0.27132 D68 -2.86708 0.00001 0.00000 0.00001 0.00001 -2.86707 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 -3.14141 -0.00001 0.00000 -0.00001 -0.00001 -3.14142 D71 3.09548 0.00000 0.00000 0.00000 0.00000 3.09548 D72 -0.03157 -0.00000 0.00000 -0.00000 -0.00000 -0.03157 D73 2.84460 0.00000 0.00000 0.00000 0.00000 2.84460 D74 -0.29667 0.00001 0.00000 0.00001 0.00001 -0.29666 D75 -0.31224 0.00001 0.00000 0.00001 0.00001 -0.31222 D76 2.82968 0.00002 0.00000 0.00002 0.00002 2.82970 D77 3.12818 0.00001 0.00000 0.00001 0.00001 3.12818 D78 -0.03749 0.00001 0.00000 0.00001 0.00001 -0.03748 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13149 -0.00001 0.00000 -0.00001 -0.00001 -3.13150 D82 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D83 0.01042 -0.00000 0.00000 -0.00000 -0.00000 0.01041 D84 -3.13767 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14136 -0.00001 0.00000 -0.00000 -0.00000 3.14136 D90 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D91 0.01100 -0.00000 0.00000 -0.00000 -0.00000 0.01099 D92 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D93 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D98 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13544 D99 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09732 -0.00001 0.00000 -0.00001 -0.00001 -3.09733 D102 0.02945 -0.00001 0.00000 -0.00000 -0.00000 0.02944 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12591 0.00000 0.00000 0.00000 0.00000 3.12592 D105 -0.03538 0.00001 0.00000 0.00001 0.00001 -0.03538 D106 3.09445 0.00001 0.00000 0.00001 0.00001 3.09446 D107 -3.13076 -0.00000 0.00000 -0.00000 -0.00000 -3.13076 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12432 -0.00000 0.00000 -0.00000 -0.00000 -3.12433 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D120 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D121 3.13137 0.00000 0.00000 0.00000 0.00000 3.13137 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00134 D123 -0.01006 0.00000 0.00000 0.00000 0.00000 -0.01006 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.079109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996762 7.965517 6.677962 2 9 0 -2.065079 10.761297 2.809867 3 9 0 2.431586 9.546356 0.021674 4 8 0 1.047362 8.400996 4.457208 5 7 0 1.086603 11.118251 5.116766 6 7 0 2.048461 10.818797 6.013486 7 7 0 2.792745 12.359346 4.528936 8 7 0 -0.522340 7.364518 6.468798 9 7 0 3.815197 4.325522 11.957175 10 6 0 3.045297 11.591008 5.619684 11 6 0 1.551528 12.027188 4.236385 12 6 0 -0.157990 10.397620 5.118018 13 6 0 -0.094087 9.162449 4.175702 14 6 0 -1.385849 8.298715 4.350117 15 6 0 -1.352700 7.072224 3.431344 16 6 0 -1.511274 7.858587 5.780116 17 6 0 -2.201687 7.299041 8.045549 18 6 0 -0.884481 7.048546 7.757733 19 6 0 3.017844 4.795083 11.243203 20 6 0 0.116521 6.480747 8.667338 21 6 0 -0.083188 6.469003 10.054945 22 6 0 0.863002 5.915398 10.902640 23 6 0 2.038915 5.367065 10.371260 24 6 0 2.253836 5.384698 8.986760 25 6 0 1.299149 5.937489 8.146698 26 6 0 0.035812 9.647144 2.740801 27 6 0 1.181792 9.353855 2.002451 28 6 0 1.319532 9.842643 0.710716 29 6 0 0.345816 10.629765 0.110709 30 6 0 -0.802575 10.930048 0.837355 31 6 0 -0.937070 10.438146 2.126351 32 1 0 3.989946 11.604751 6.145304 33 1 0 0.956410 12.408325 3.418430 34 1 0 0.910585 8.009283 5.339391 35 1 0 -2.250847 8.919800 4.099967 36 1 0 -2.739527 7.104842 8.962693 37 1 0 -0.976904 6.916841 10.479182 38 1 0 0.707443 5.911381 11.976735 39 1 0 3.167479 4.962650 8.580464 40 1 0 1.457460 5.948824 7.073582 41 1 0 1.965026 8.755235 2.450855 42 1 0 0.490780 10.996469 -0.899745 43 1 0 -1.596180 11.540604 0.419333 44 1 0 -0.968299 11.065910 4.821145 45 1 0 -0.326938 10.073423 6.146658 46 1 0 -0.458918 6.479627 3.637457 47 1 0 -2.235508 6.446375 3.587572 48 1 0 -1.327280 7.381610 2.383184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862774 0.000000 3 F 8.733395 5.428637 0.000000 4 O 4.634256 4.239344 4.785592 0.000000 5 N 5.389891 3.922027 5.499073 2.796432 0.000000 6 N 5.834125 5.214182 6.137403 3.044662 1.348685 7 N 7.579079 5.395129 5.325295 4.326667 2.190156 8 N 2.554940 5.225507 7.419670 2.754041 4.301999 9 N 9.355343 12.636063 13.100675 8.973288 10.018861 10 C 7.125350 5.890622 5.991241 3.939451 2.076754 11 C 6.568516 4.088677 4.969187 3.667726 1.348107 12 C 4.050577 3.016092 5.779557 2.424057 1.438166 13 C 4.014906 2.882123 4.876716 1.400700 2.470788 14 C 2.850425 2.982957 5.904646 2.437713 3.827604 15 C 3.747191 3.808277 5.662861 2.928878 5.016092 16 C 1.739033 4.189845 7.180137 2.931026 4.220712 17 C 1.716575 6.278395 9.534161 4.964556 5.828978 18 C 2.543320 6.297595 8.779634 4.056427 5.236637 19 C 8.189540 11.513165 12.200042 7.933167 9.013622 20 C 3.981796 7.575781 9.460708 4.720065 5.920647 21 C 4.704517 8.651175 10.791697 6.028714 6.882552 22 C 6.078542 9.876708 11.577553 6.910555 7.784344 23 C 6.763908 10.154564 11.168464 6.720411 7.848104 24 C 6.289672 9.258232 9.885534 5.574090 7.015192 25 C 4.972418 7.941594 8.962275 4.443490 6.005494 26 C 5.246486 2.379044 3.625403 2.349930 2.985552 27 C 6.422476 3.629736 2.350004 2.636636 3.580659 28 C 7.600133 4.087291 1.341354 4.023510 4.592898 29 C 7.835806 3.621487 2.352050 4.934737 5.084092 30 C 6.907647 2.348020 3.611058 4.787662 4.681642 31 C 5.574351 1.357949 4.070970 3.677070 3.674286 32 H 7.895685 6.964186 6.645625 4.666103 3.118329 33 H 6.781641 3.494631 4.680274 4.140775 2.136723 34 H 4.130503 4.777724 5.740571 0.974881 3.121895 35 H 2.848351 2.256098 6.241012 3.357821 4.123789 36 H 2.454980 7.189006 10.613351 6.026602 6.748175 37 H 4.430443 8.647679 11.308918 6.524150 7.117963 38 H 6.783629 10.734991 12.613850 7.928241 8.620582 39 H 7.115799 9.711012 9.736775 5.772205 7.363333 40 H 4.905473 7.331264 7.976250 3.609257 5.539823 41 H 6.565930 4.516074 2.597013 2.234512 3.669135 42 H 8.875317 4.510980 2.592020 5.978563 6.047168 43 H 7.342568 2.557701 4.511990 5.757594 5.426010 44 H 4.144257 2.311051 6.074799 3.361117 2.076717 45 H 3.442893 3.824719 6.738152 2.745898 2.037263 46 H 4.230035 4.647295 5.552813 2.575369 5.108211 47 H 3.526728 4.387758 6.641331 3.918423 5.933066 48 H 4.644700 3.485497 4.938819 3.313555 5.221282 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329938 6.300885 0.000000 9 N 8.978385 10.989380 7.627057 0.000000 10 C 1.321012 1.357887 5.595734 9.671806 0.000000 11 C 2.205729 1.317776 5.570016 11.137793 2.082093 12 C 2.418198 3.591967 3.340219 9.971492 3.454981 13 C 3.272836 4.321889 2.945206 9.961409 4.223591 14 C 4.572975 5.829353 2.471271 10.035162 5.664455 15 C 5.680859 6.807575 3.162445 10.341244 6.674625 16 C 4.635625 6.351919 1.302451 8.888751 5.892287 17 C 5.880623 7.932063 2.304483 7.768238 7.199767 18 C 5.085207 7.221615 1.375623 6.865650 6.375607 19 C 8.035843 10.116824 6.475326 1.168766 8.820959 20 C 5.440036 7.671146 2.454134 5.398909 6.631794 21 C 6.308568 8.573442 3.722264 4.838429 7.462835 22 C 7.025130 9.266741 4.866012 3.514997 8.055097 23 C 6.979374 9.142921 5.077308 2.599061 7.894793 24 C 6.197739 8.295080 4.238747 3.518957 7.105062 25 C 5.379520 7.520591 2.858248 4.842382 6.434059 26 C 4.016714 4.260768 4.406799 11.293580 4.596038 27 C 4.357244 4.243969 5.177816 11.459297 4.643478 28 C 5.440918 4.804473 6.533690 12.773011 5.489355 29 C 6.146341 5.338506 7.200057 13.860694 6.209669 30 C 5.910425 5.347615 6.671183 13.732952 6.173626 31 C 4.916107 4.834764 5.336294 12.513725 5.421412 32 H 2.098681 2.148337 6.200399 9.316413 1.081124 33 H 3.233186 2.146567 6.077123 12.100187 3.142765 34 H 3.105243 4.808577 1.935085 8.111839 4.179033 35 H 5.074623 6.119829 3.319337 10.938007 6.123237 36 H 6.739147 8.824627 3.347068 7.723726 8.047706 37 H 6.657366 8.901491 4.060816 5.644787 7.851156 38 H 7.838456 10.069481 5.827637 3.489049 8.839447 39 H 6.491227 8.441944 4.882916 3.496805 7.260597 40 H 5.018936 7.025169 2.507899 5.660699 6.038981 41 H 4.117959 4.241834 4.925946 10.649676 4.387490 42 H 7.088773 6.052028 8.277252 14.861146 7.027231 43 H 6.715576 6.068100 7.428919 14.644528 6.970616 44 H 3.253242 3.987959 4.076020 10.919596 4.125814 45 H 2.493159 4.192242 2.734981 9.162847 3.735336 46 H 5.546247 6.777842 2.967077 9.598226 6.506532 47 H 6.584491 7.818742 3.475542 10.543210 7.647459 48 H 6.032328 6.808577 4.164188 11.289200 6.878473 11 12 13 14 15 11 C 0.000000 12 C 2.520956 0.000000 13 C 3.304310 1.554893 0.000000 14 C 4.747908 2.550042 1.563684 0.000000 15 C 5.799508 3.915413 2.550924 1.532815 0.000000 16 C 5.398249 2.952362 2.506515 1.501447 2.481983 17 C 7.138048 4.727402 4.784348 3.914225 4.697139 18 C 6.566650 4.325757 4.233704 3.664170 4.351716 19 C 10.175899 8.887758 8.871729 8.898460 9.236459 20 C 7.242623 5.292912 5.235520 4.919403 5.470292 21 C 8.211051 6.309744 6.466859 6.131055 6.771087 22 C 9.070115 7.388815 7.530674 7.326192 7.878315 23 C 9.068157 7.597988 7.572289 7.521818 7.910313 24 C 8.196461 6.775947 6.552131 6.575505 6.835020 25 C 7.241455 5.584705 5.301913 5.215231 5.527612 26 C 3.193551 2.500386 1.520113 2.535603 3.005832 27 C 3.503410 3.548411 2.527356 3.635607 3.697462 28 C 4.154083 4.681387 3.803566 4.790412 4.713583 29 C 4.519706 5.037942 4.344042 5.138583 5.154383 30 C 4.277724 4.361542 3.843296 4.427597 4.681262 31 C 3.629107 3.091711 2.556925 3.118285 3.633894 32 H 3.125429 4.440480 5.150097 6.561384 7.513538 33 H 1.080963 2.858920 3.494670 4.821111 5.814303 34 H 4.215565 2.625836 1.921803 2.517150 3.105025 35 H 4.912486 2.756887 2.171688 1.093866 2.160385 36 H 8.061055 5.682274 5.843575 4.953143 5.702646 37 H 8.454650 6.444262 6.749516 6.296209 7.059560 38 H 9.900939 8.241196 8.489288 8.261147 8.866536 39 H 8.449261 7.251632 6.904929 7.053933 7.169084 40 H 6.708579 5.121103 4.596998 4.585156 4.735496 41 H 3.750304 3.783964 2.716775 3.878656 3.847231 42 H 5.344848 6.082187 5.428247 6.193599 6.128331 43 H 4.971390 5.045041 4.692783 5.099524 5.394247 44 H 2.759624 1.091488 2.191805 2.837884 4.246038 45 H 3.315867 1.091672 2.183750 2.738329 4.175202 46 H 5.930939 4.199201 2.760496 2.162444 1.092016 47 H 6.775549 4.719182 3.508366 2.175903 1.093364 48 H 5.770900 4.235903 2.811632 2.171022 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433506 0.000000 18 C 2.227107 1.371356 0.000000 19 C 7.729379 6.613494 5.696906 0.000000 20 C 3.589459 2.535807 1.466896 4.230156 0.000000 21 C 4.716411 3.035568 2.501024 3.718920 1.401953 22 C 5.971049 4.412455 3.772024 2.452434 2.423515 23 C 6.315863 5.208086 4.266631 1.430298 2.799863 24 C 5.529806 4.939866 3.758715 2.454157 2.423112 25 C 4.146059 3.757646 2.480722 3.721202 1.401714 26 C 3.850954 6.217744 5.724444 10.233565 6.719853 27 C 4.874340 7.224212 6.535075 10.466375 7.335549 28 C 6.135859 8.524593 7.894625 11.802348 8.721091 29 C 6.578023 8.974697 8.533213 12.849734 9.512246 30 C 5.862338 8.191446 7.935011 12.669454 9.052605 31 C 4.509305 6.818368 6.573022 11.428145 7.717226 32 H 6.665624 7.777300 6.864326 8.561842 6.900688 33 H 5.689213 7.582123 7.137622 11.110267 7.961949 34 H 2.466242 4.184970 3.161275 7.044617 3.747291 35 H 2.120387 4.265782 4.329873 9.787657 5.693355 36 H 3.493641 1.080804 2.212756 6.609314 2.938322 37 H 4.822204 2.751134 2.726201 4.587330 2.160679 38 H 6.863848 5.083588 4.650521 2.668734 3.409615 39 H 6.174070 5.879864 4.631008 2.672200 3.408887 40 H 3.759472 4.019597 2.676217 4.599093 2.149678 41 H 4.896184 7.126191 6.260625 9.700341 6.872767 42 H 7.646899 10.046823 9.614019 13.867027 10.585882 43 H 6.504033 8.747380 8.633493 13.562722 9.826753 44 H 3.391367 5.109534 4.976925 9.821173 6.082249 45 H 2.538209 3.849373 3.472218 8.063697 4.411100 46 H 2.756804 4.810401 4.181082 8.530706 5.062691 47 H 2.706677 4.538914 4.424717 9.430438 5.597968 48 H 3.435187 5.730077 5.403035 10.201479 6.510508 21 22 23 24 25 21 C 0.000000 22 C 1.385764 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788982 2.426243 1.401193 0.000000 25 C 2.415526 2.790327 2.412739 1.386619 0.000000 26 C 7.975678 9.012535 8.975266 7.880361 6.676922 27 C 8.646688 9.546622 9.309464 8.104571 7.031153 28 C 10.033130 10.931926 10.671196 9.446646 8.399077 29 C 10.788133 11.788066 11.655106 10.485016 9.354326 30 C 10.265593 11.367973 11.398078 10.320144 9.097768 31 C 8.907627 10.035874 10.126740 9.098595 7.842268 32 H 7.632275 8.048526 7.782927 7.055283 6.585122 33 H 8.966585 9.908593 9.954547 9.056542 8.021578 34 H 5.059298 5.944439 5.794320 4.689997 3.510597 35 H 6.794624 8.062186 8.387675 7.527939 6.154079 36 H 2.941673 4.261031 5.276119 5.281397 4.282459 37 H 1.085939 2.137161 3.392435 3.874592 3.402943 38 H 2.151585 1.085309 2.155608 3.407151 3.875562 39 H 3.874278 3.407469 2.155031 1.085331 2.151540 40 H 3.395984 3.875072 3.398707 2.147721 1.084790 41 H 8.200257 8.983974 8.614984 7.359483 6.389500 42 H 11.867292 12.855043 12.693402 11.504057 10.396388 43 H 10.993420 12.148672 12.262436 11.230254 9.974467 44 H 7.021940 8.177164 8.504348 7.746656 6.519304 45 H 5.322214 6.428413 6.752357 6.058938 4.873425 46 H 6.428486 7.405991 7.267810 6.096963 4.870110 47 H 6.816149 7.961966 8.090365 7.101591 5.791234 48 H 7.825377 8.917861 8.899383 7.772984 6.496285 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824718 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391757 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.572974 5.487759 6.306417 7.116644 7.183161 33 H 2.988444 3.374253 3.747839 3.804881 3.455615 34 H 3.193820 3.607852 4.995306 5.875798 5.633304 35 H 2.757748 4.046108 5.008619 5.057748 4.096733 36 H 7.271708 8.299383 9.595136 10.015090 9.187224 37 H 8.268173 9.080417 10.452601 11.092367 10.445144 38 H 9.985464 10.562291 11.947915 12.774838 12.310685 39 H 8.115016 8.154501 9.442573 10.574248 10.551156 40 H 5.871256 6.114458 7.461027 8.463365 8.295232 41 H 2.145097 1.082991 2.151095 3.407637 3.872055 42 H 3.909124 3.405645 2.147493 1.084668 2.166725 43 H 3.411422 3.873662 3.386643 2.167078 1.085048 44 H 2.710897 3.936885 4.860677 4.909718 3.989550 45 H 3.451545 4.468613 5.684505 6.098754 5.398957 46 H 3.328951 3.691390 4.799852 5.505378 5.269242 47 H 4.015077 4.758570 5.696424 6.021010 5.451634 48 H 2.668063 3.214055 3.982392 4.302778 3.905933 31 32 33 34 35 31 C 0.000000 32 H 6.464398 0.000000 33 H 3.022638 4.157393 0.000000 34 H 4.431346 4.802016 4.800392 0.000000 35 H 2.815412 7.095059 4.787566 3.515660 0.000000 36 H 7.816350 8.571620 8.516203 5.222035 5.213346 37 H 9.064820 8.088794 9.151410 5.583323 6.806553 38 H 10.964766 8.786061 10.747876 6.963964 8.935634 39 H 9.406591 7.122075 9.325958 4.987995 8.067971 40 H 7.096681 6.266155 7.438840 2.748087 5.605410 41 H 3.370409 5.086157 3.911340 3.164163 4.529927 42 H 3.392305 7.889669 4.566923 6.930103 6.068459 43 H 2.136293 7.999729 4.032770 6.554469 4.565552 44 H 2.767124 5.160227 2.733897 3.625156 2.602079 45 H 4.082665 4.580443 3.813394 2.538468 3.036645 46 H 4.264029 7.235232 6.099228 2.666827 3.062576 47 H 4.444699 8.479806 6.764746 3.925487 2.525988 48 H 3.092029 7.762820 5.617369 3.760475 2.483214 36 37 38 39 40 36 H 0.000000 37 H 2.332793 0.000000 38 H 4.731850 2.467923 0.000000 39 H 6.295062 4.959829 4.299596 0.000000 40 H 4.745504 4.296660 4.960326 2.483425 0.000000 41 H 8.201258 8.745780 10.020549 7.307646 5.431682 42 H 11.083651 12.176922 13.845895 11.551885 9.486155 43 H 9.693926 11.088879 13.060183 11.513730 9.212586 44 H 5.998310 7.016283 8.976622 8.275682 6.094452 45 H 4.750064 5.399743 7.237564 6.652396 4.588636 46 H 5.826680 6.875221 8.439601 6.315481 3.970039 47 H 5.438707 7.021374 8.906471 7.504843 5.102728 48 H 6.735056 8.116893 9.916547 8.028730 5.639813 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.422883 5.904432 4.471635 0.000000 45 H 4.544192 7.153494 6.046970 1.775770 0.000000 46 H 3.530145 6.472248 6.104357 4.763882 4.385075 47 H 4.926200 6.947807 6.033046 4.946476 4.831877 48 H 3.568012 5.210583 4.607195 4.432447 4.733950 46 47 48 46 H 0.000000 47 H 1.777601 0.000000 48 H 1.772238 1.774850 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343141 0.0739924 0.0660877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.9994592995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9450924138 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000248 0.000369 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245561 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003730 -0.000018654 0.000001800 2 9 -0.000001498 -0.000002312 0.000000048 3 9 -0.000001127 0.000000431 0.000001393 4 8 0.000000602 -0.000004183 -0.000001819 5 7 -0.000012453 0.000017394 0.000012824 6 7 0.000002438 -0.000005193 -0.000003107 7 7 -0.000002140 -0.000001591 -0.000000571 8 7 0.000002177 -0.000001001 -0.000000829 9 7 -0.009851983 0.005801120 -0.008819403 10 6 -0.000000298 0.000000178 0.000001140 11 6 0.000003355 -0.000005411 -0.000005819 12 6 -0.000000438 -0.000011410 -0.000001079 13 6 0.000002200 -0.000015579 -0.000003567 14 6 0.000000626 -0.000008257 -0.000003416 15 6 -0.000005171 -0.000005701 0.000004659 16 6 0.000007231 0.000012431 0.000004361 17 6 -0.000003564 0.000015777 0.000005422 18 6 0.000010470 -0.000015291 -0.000004501 19 6 0.009586832 -0.005642158 0.008583630 20 6 -0.000029297 0.000011936 -0.000021370 21 6 0.000018691 -0.000021042 0.000041173 22 6 -0.000127792 0.000061670 0.000057581 23 6 0.000313801 -0.000185887 0.000282792 24 6 0.000025126 0.000004205 -0.000151364 25 6 0.000044143 -0.000012749 0.000015468 26 6 0.000010106 0.000029192 0.000010186 27 6 -0.000005507 -0.000012939 -0.000004271 28 6 0.000002169 -0.000000605 -0.000001037 29 6 -0.000001788 -0.000003271 -0.000001312 30 6 0.000000531 -0.000000428 -0.000000312 31 6 0.000004820 0.000006783 0.000002272 32 1 -0.000001271 0.000001199 0.000001251 33 1 -0.000003056 0.000005749 0.000004580 34 1 0.000003128 0.000006569 -0.000001580 35 1 0.000006419 0.000005928 -0.000007330 36 1 -0.000001856 -0.000000351 -0.000000212 37 1 0.000001897 -0.000005122 0.000003676 38 1 0.000000422 -0.000004157 -0.000005439 39 1 -0.000002811 0.000003767 0.000004457 40 1 0.000004676 -0.000002422 0.000002075 41 1 0.000000709 0.000000464 -0.000000004 42 1 0.000001104 0.000000967 0.000000494 43 1 0.000000518 -0.000000005 -0.000000138 44 1 -0.000001816 -0.000002780 -0.000001973 45 1 0.000001232 0.000003327 0.000001489 46 1 0.000000615 -0.000000676 -0.000000017 47 1 0.000000078 0.000000121 -0.000002608 48 1 0.000001479 -0.000000034 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.009851983 RMS 0.001679507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439280 RMS 0.000895892 Search for a local minimum. Step number 75 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314205 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95494 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87260 R23 2.89660 0.00000 0.00000 0.00000 0.00000 2.89660 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64990 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86081 -0.00000 0.00000 -0.00000 -0.00000 1.86081 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26122 0.00000 0.00000 0.00000 0.00000 2.26122 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85829 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92148 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91478 0.00000 0.00000 0.00000 0.00000 1.91479 A25 1.89893 0.00000 0.00000 0.00001 0.00001 1.89894 A26 1.93051 -0.00000 0.00000 -0.00001 -0.00001 1.93050 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91470 0.00000 0.00000 0.00001 0.00001 1.91471 A29 1.89033 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91573 -0.00000 0.00000 -0.00001 -0.00001 1.91572 A31 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91171 A32 1.89461 0.00000 0.00000 0.00000 0.00000 1.89461 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11219 0.00000 0.00000 0.00000 0.00000 2.11219 A44 2.24370 0.00000 0.00000 0.00001 0.00001 2.24371 A45 1.99057 0.00001 0.00000 0.00002 0.00002 1.99059 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20932 -0.00000 0.00000 -0.00001 -0.00001 2.20931 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08913 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07667 0.00002 0.00000 0.00008 0.00008 2.07675 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09491 0.00000 0.00000 0.00001 0.00001 2.09492 A53 2.08026 -0.00001 0.00000 -0.00003 -0.00003 2.08022 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09787 -0.00001 0.00000 -0.00003 -0.00003 2.09783 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14434 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D2 -3.13959 -0.00000 0.00000 -0.00001 -0.00001 -3.13960 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10411 -0.00000 0.00000 -0.00001 -0.00001 -3.10412 D5 1.19148 -0.00000 0.00000 -0.00001 -0.00001 1.19147 D6 -0.92654 -0.00000 0.00000 -0.00002 -0.00002 -0.92656 D7 -3.03022 -0.00000 0.00000 -0.00000 -0.00000 -3.03022 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04858 -0.00000 0.00000 -0.00001 -0.00001 3.04857 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12925 0.00000 0.00000 0.00001 0.00001 3.12926 D12 -3.03880 0.00000 0.00000 0.00002 0.00002 -3.03878 D13 0.10552 0.00001 0.00000 0.00003 0.00003 0.10554 D14 -1.58862 0.00001 0.00000 0.00002 0.00002 -1.58860 D15 2.55436 0.00001 0.00000 0.00002 0.00002 2.55438 D16 0.50211 0.00001 0.00000 0.00002 0.00002 0.50213 D17 1.42437 0.00000 0.00000 0.00000 0.00000 1.42437 D18 -0.71584 0.00000 0.00000 0.00000 0.00000 -0.71583 D19 -2.76809 0.00000 0.00000 0.00000 0.00000 -2.76808 D20 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01040 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13404 -0.00000 0.00000 -0.00001 -0.00001 -3.13405 D26 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00704 D27 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D28 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D29 -3.14100 0.00001 0.00000 0.00002 0.00002 -3.14098 D30 0.88119 0.00000 0.00000 0.00000 0.00000 0.88120 D31 3.00762 0.00000 0.00000 0.00001 0.00001 3.00763 D32 -1.16149 0.00000 0.00000 0.00000 0.00000 -1.16149 D33 3.01116 0.00000 0.00000 0.00001 0.00001 3.01117 D34 -1.14560 0.00000 0.00000 0.00001 0.00001 -1.14559 D35 0.96848 0.00000 0.00000 0.00000 0.00000 0.96848 D36 -1.17291 0.00000 0.00000 0.00001 0.00001 -1.17291 D37 0.95351 0.00000 0.00000 0.00001 0.00001 0.95353 D38 3.06759 0.00000 0.00000 0.00000 0.00000 3.06759 D39 -1.02061 0.00001 0.00000 0.00002 0.00002 -1.02059 D40 1.09883 0.00001 0.00000 0.00002 0.00002 1.09884 D41 -3.11918 0.00001 0.00000 0.00003 0.00003 -3.11916 D42 3.14060 0.00001 0.00000 0.00002 0.00002 3.14062 D43 -1.02315 0.00001 0.00000 0.00002 0.00002 -1.02314 D44 1.04202 0.00001 0.00000 0.00003 0.00003 1.04205 D45 1.04566 0.00001 0.00000 0.00002 0.00002 1.04568 D46 -3.11809 0.00000 0.00000 0.00001 0.00001 -3.11807 D47 -1.05291 0.00001 0.00000 0.00002 0.00002 -1.05289 D48 -0.05021 0.00001 0.00000 0.00005 0.00005 -0.05016 D49 3.13889 0.00001 0.00000 0.00002 0.00002 3.13891 D50 2.02592 0.00001 0.00000 0.00005 0.00005 2.02596 D51 -1.06817 0.00001 0.00000 0.00002 0.00002 -1.06815 D52 -2.15286 0.00001 0.00000 0.00005 0.00005 -2.15282 D53 1.03624 0.00001 0.00000 0.00002 0.00002 1.03626 D54 0.99788 0.00000 0.00000 0.00001 0.00001 0.99789 D55 3.09712 0.00000 0.00000 0.00001 0.00001 3.09713 D56 -1.08710 0.00000 0.00000 0.00001 0.00001 -1.08709 D57 -1.12095 -0.00000 0.00000 -0.00000 -0.00000 -1.12095 D58 0.97829 -0.00000 0.00000 -0.00000 -0.00000 0.97829 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10025 0.00000 0.00000 0.00000 0.00000 -1.10025 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33384 0.00002 0.00000 0.00005 0.00005 2.33389 D64 -0.80455 0.00001 0.00000 0.00004 0.00004 -0.80451 D65 -1.81770 0.00002 0.00000 0.00006 0.00006 -1.81765 D66 1.32710 0.00001 0.00000 0.00004 0.00004 1.32714 D67 0.27132 0.00001 0.00000 0.00005 0.00005 0.27137 D68 -2.86707 0.00001 0.00000 0.00003 0.00003 -2.86703 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14142 -0.00001 0.00000 -0.00002 -0.00002 -3.14143 D71 3.09548 0.00000 0.00000 0.00001 0.00001 3.09549 D72 -0.03157 -0.00000 0.00000 -0.00001 -0.00001 -0.03158 D73 2.84460 0.00001 0.00000 0.00004 0.00004 2.84464 D74 -0.29666 0.00002 0.00000 0.00005 0.00005 -0.29661 D75 -0.31222 0.00002 0.00000 0.00006 0.00006 -0.31217 D76 2.82970 0.00002 0.00000 0.00007 0.00007 2.82977 D77 3.12818 0.00000 0.00000 0.00001 0.00001 3.12820 D78 -0.03748 0.00000 0.00000 0.00002 0.00002 -0.03747 D79 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D81 -3.13150 -0.00001 0.00000 -0.00002 -0.00002 -3.13152 D82 0.00361 -0.00000 0.00000 -0.00001 -0.00001 0.00359 D83 0.01041 -0.00000 0.00000 -0.00001 -0.00001 0.01041 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 0.00699 0.00000 0.00000 0.00001 0.00001 0.00700 D86 3.13724 0.00000 0.00000 0.00000 0.00000 3.13725 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14136 -0.00000 0.00000 -0.00001 -0.00001 3.14135 D90 0.00322 -0.00000 0.00000 -0.00001 -0.00001 0.00321 D91 0.01099 -0.00000 0.00000 -0.00001 -0.00001 0.01098 D92 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D93 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00040 D98 -3.13544 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D99 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09733 -0.00001 0.00000 -0.00003 -0.00003 -3.09736 D102 0.02944 -0.00000 0.00000 -0.00002 -0.00002 0.02942 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12592 0.00000 0.00000 0.00001 0.00001 3.12592 D105 -0.03538 0.00000 0.00000 0.00002 0.00002 -0.03536 D106 3.09446 0.00001 0.00000 0.00002 0.00002 3.09448 D107 -3.13076 -0.00000 0.00000 -0.00001 -0.00001 -3.13077 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12433 -0.00000 0.00000 -0.00001 -0.00001 -3.12433 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D120 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D121 3.13137 0.00000 0.00000 0.00001 0.00001 3.13139 D122 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D123 -0.01006 0.00000 0.00000 0.00001 0.00001 -0.01005 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032938 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-9.194081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996248 7.964978 6.678525 2 9 0 -2.064958 10.761009 2.810545 3 9 0 2.431385 9.546215 0.021773 4 8 0 1.047742 8.400784 4.457477 5 7 0 1.086903 11.118017 5.117109 6 7 0 2.048876 10.818560 6.013709 7 7 0 2.792928 12.359203 4.529139 8 7 0 -0.521776 7.364208 6.469215 9 7 0 3.797767 4.336566 11.940722 10 6 0 3.045636 11.590828 5.619826 11 6 0 1.551693 12.027010 4.236713 12 6 0 -0.157649 10.397323 5.118464 13 6 0 -0.093775 9.162185 4.176101 14 6 0 -1.385481 8.298379 4.350603 15 6 0 -1.352341 7.071904 3.431808 16 6 0 -1.510784 7.858208 5.780601 17 6 0 -2.201064 7.298541 8.046051 18 6 0 -0.883842 7.048175 7.758154 19 6 0 3.018383 4.795413 11.242949 20 6 0 0.117237 6.480473 8.667685 21 6 0 -0.082492 6.468660 10.055362 22 6 0 0.863695 5.915203 10.903032 23 6 0 2.039831 5.367000 10.371491 24 6 0 2.254768 5.384718 8.986791 25 6 0 1.299969 5.937395 8.146903 26 6 0 0.035956 9.646923 2.741201 27 6 0 1.181852 9.353668 2.002705 28 6 0 1.319416 9.842473 0.710958 29 6 0 0.345605 10.629577 0.111082 30 6 0 -0.802701 10.929827 0.837876 31 6 0 -0.937022 10.437906 2.126883 32 1 0 3.990345 11.604585 6.145339 33 1 0 0.956465 12.408166 3.418846 34 1 0 0.911075 8.009050 5.339658 35 1 0 -2.250528 8.919427 4.100527 36 1 0 -2.738845 7.104276 8.963217 37 1 0 -0.976269 6.916355 10.479610 38 1 0 0.708152 5.911117 11.977119 39 1 0 3.168450 4.962836 8.580436 40 1 0 1.458212 5.948825 7.073780 41 1 0 1.965154 8.755056 2.451002 42 1 0 0.490433 10.996295 -0.899386 43 1 0 -1.596374 11.540367 0.419960 44 1 0 -0.968023 11.065580 4.821696 45 1 0 -0.326474 10.073086 6.147112 46 1 0 -0.458517 6.479344 3.637844 47 1 0 -2.235109 6.446010 3.588089 48 1 0 -1.327014 7.381310 2.383654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862753 0.000000 3 F 8.733376 5.428635 0.000000 4 O 4.634311 4.239334 4.785599 0.000000 5 N 5.389972 3.921980 5.499149 2.796427 0.000000 6 N 5.834225 5.214135 6.137465 3.044629 1.348687 7 N 7.579157 5.395076 5.325407 4.326649 2.190153 8 N 2.554945 5.225470 7.419692 2.754082 4.301990 9 N 9.328168 12.609725 13.079327 8.948713 9.994926 10 C 7.125447 5.890572 5.991323 3.939418 2.076754 11 C 6.568586 4.088628 4.969299 3.667727 1.348108 12 C 4.050647 3.016055 5.779597 2.424055 1.438163 13 C 4.014945 2.882108 4.876716 1.400702 2.470784 14 C 2.850429 2.982954 5.904603 2.437721 3.827606 15 C 3.747156 3.808318 5.662785 2.928876 5.016092 16 C 1.739043 4.189820 7.180122 2.931057 4.220729 17 C 1.716561 6.278355 9.534184 4.964629 5.829050 18 C 2.543302 6.297540 8.779666 4.056481 5.236657 19 C 8.188766 11.512347 12.199569 7.932513 9.012871 20 C 3.981745 7.575688 9.460753 4.720093 5.920613 21 C 4.704462 8.651116 10.791841 6.028835 6.882612 22 C 6.078420 9.876598 11.577724 6.910656 7.784343 23 C 6.763843 10.154434 11.168519 6.720390 7.847980 24 C 6.289595 9.258000 9.885383 5.573890 7.014917 25 C 4.972394 7.941455 8.962222 4.443396 6.005322 26 C 5.246496 2.379042 3.625398 2.349932 2.985557 27 C 6.422482 3.629737 2.350000 2.636642 3.580706 28 C 7.600119 4.087293 1.341350 4.023516 4.592956 29 C 7.835775 3.621490 2.352048 4.934741 5.084132 30 C 6.907616 2.348024 3.611055 4.787662 4.681651 31 C 5.574337 1.357951 4.070966 3.677068 3.674273 32 H 7.895791 6.964135 6.645698 4.666062 3.118329 33 H 6.781694 3.494590 4.680412 4.140797 2.136725 34 H 4.130578 4.777705 5.740568 0.974873 3.121878 35 H 2.848358 2.256084 6.240946 3.357825 4.123795 36 H 2.454971 7.188963 10.613377 6.026679 6.748260 37 H 4.430369 8.647610 11.309050 6.524280 7.118079 38 H 6.783511 10.734881 12.614031 7.928353 8.620615 39 H 7.115730 9.710768 9.736598 5.771973 7.362996 40 H 4.905437 7.331100 7.976157 3.609104 5.539583 41 H 6.565949 4.516074 2.597009 2.234524 3.669201 42 H 8.875278 4.510983 2.592019 5.978567 6.047215 43 H 7.342526 2.557707 4.511988 5.757593 5.426008 44 H 4.144303 2.311008 6.074842 3.361117 2.076714 45 H 3.442995 3.824689 6.738186 2.745893 2.037258 46 H 4.230003 4.647336 5.552765 2.575373 5.108212 47 H 3.526668 4.387795 6.641238 3.918429 5.933069 48 H 4.644667 3.485565 4.938710 3.313538 5.221279 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329929 6.300883 0.000000 9 N 8.955688 10.968316 7.600161 0.000000 10 C 1.321011 1.357888 5.595731 9.651100 0.000000 11 C 2.205733 1.317774 5.570015 11.114834 2.082096 12 C 2.418193 3.591960 3.340196 9.945919 3.454975 13 C 3.272817 4.321875 2.945213 9.935796 4.223570 14 C 4.572968 5.829345 2.471271 10.008593 5.664445 15 C 5.680838 6.807563 3.162455 10.315392 6.674601 16 C 4.635644 6.351932 1.302445 8.861702 5.892305 17 C 5.880726 7.932145 2.304502 7.741300 7.199872 18 C 5.085246 7.221648 1.375621 6.838433 6.375652 19 C 8.035123 10.116175 6.474564 1.142307 8.820313 20 C 5.440020 7.671137 2.454097 5.371724 6.631794 21 C 6.308670 8.573545 3.722288 4.812153 7.462960 22 C 7.025172 9.266800 4.865992 3.489652 8.055175 23 C 6.979244 9.142818 5.077246 2.571890 7.894681 24 C 6.197439 8.294800 4.238604 3.493591 7.104767 25 C 5.379326 7.520423 2.858179 4.816089 6.433877 26 C 4.016701 4.260760 4.406807 11.268643 4.596022 27 C 4.357269 4.244016 5.177839 11.435843 4.643505 28 C 5.440958 4.804547 6.533706 12.750092 5.489405 29 C 6.146369 5.338560 7.200058 13.836900 6.209705 30 C 5.910424 5.347624 6.671172 13.707975 6.173626 31 C 4.916086 4.834743 5.336282 12.488235 5.421388 32 H 2.098681 2.148338 6.200398 9.297723 1.081124 33 H 3.233191 2.146565 6.077126 12.076675 3.142768 34 H 3.105202 4.808549 1.935144 8.086666 4.178992 35 H 5.074628 6.119821 3.319333 10.911148 6.123235 36 H 6.739271 8.824727 3.347089 7.697600 8.047833 37 H 6.657550 8.901659 4.060837 5.619749 7.851364 38 H 7.838546 10.069583 5.827624 3.467889 8.839577 39 H 6.490842 8.441579 4.882787 3.475598 7.260204 40 H 5.018660 7.024928 2.507820 5.635603 6.038716 41 H 4.118002 4.241903 4.925984 10.627150 4.387538 42 H 7.088809 6.052098 8.277253 14.837750 7.027280 43 H 6.715570 6.068098 7.428899 14.619147 6.970610 44 H 3.253244 3.987956 4.075980 10.893710 4.125815 45 H 2.493153 4.192234 2.734944 9.136900 3.735330 46 H 5.546219 6.777834 2.967094 9.573151 6.506504 47 H 6.584477 7.818732 3.475555 10.517215 7.647442 48 H 6.032298 6.808556 4.164194 11.263721 6.878438 11 12 13 14 15 11 C 0.000000 12 C 2.520955 0.000000 13 C 3.304309 1.554893 0.000000 14 C 4.747910 2.550048 1.563687 0.000000 15 C 5.799514 3.915420 2.550929 1.532816 0.000000 16 C 5.398265 2.952373 2.506529 1.501447 2.481976 17 C 7.138113 4.727448 4.784386 3.914229 4.697119 18 C 6.566672 4.325751 4.233716 3.664158 4.351703 19 C 10.175191 8.886951 8.870996 8.897709 9.235777 20 C 7.242600 5.292849 5.235497 4.919363 5.470270 21 C 8.211120 6.309755 6.466909 6.131062 6.771106 22 C 9.070134 7.388760 7.530687 7.326162 7.878322 23 C 9.068049 7.597853 7.572223 7.521758 7.910292 24 C 8.196194 6.775686 6.551920 6.575338 6.834886 25 C 7.241296 5.584537 5.301798 5.215149 5.527565 26 C 3.193561 2.500393 1.520112 2.535593 3.005833 27 C 3.503475 3.548441 2.527358 3.635582 3.697420 28 C 4.154168 4.681420 3.803567 4.790377 4.713530 29 C 4.519768 5.037964 4.344039 5.138548 5.154346 30 C 4.277742 4.361546 3.843290 4.427573 4.681256 31 C 3.629096 3.091703 2.556917 3.118273 3.633909 32 H 3.125431 4.440474 5.150073 6.561370 7.513504 33 H 1.080964 2.858923 3.494686 4.821123 5.814331 34 H 4.215553 2.625823 1.921798 2.517163 3.105026 35 H 4.912485 2.756903 2.171688 1.093867 2.160386 36 H 8.061133 5.682329 5.843617 4.953149 5.702624 37 H 8.454770 6.444312 6.749575 6.296202 7.059542 38 H 9.900990 8.241166 8.489312 8.261118 8.866533 39 H 8.448928 7.251333 6.904694 7.053766 7.168967 40 H 6.708355 5.120880 4.596835 4.585051 4.735449 41 H 3.750387 3.784004 2.716783 3.878633 3.847175 42 H 5.344920 6.082212 5.428244 6.193560 6.128287 43 H 4.971393 5.045039 4.692776 5.099501 5.394251 44 H 2.759623 1.091487 2.191806 2.837886 4.246050 45 H 3.315863 1.091672 2.183752 2.738343 4.175209 46 H 5.930952 4.199204 2.760506 2.162447 1.092016 47 H 6.775555 4.719191 3.508372 2.175906 1.093364 48 H 5.770902 4.235910 2.811630 2.171020 1.093161 16 17 18 19 20 16 C 0.000000 17 C 2.433512 0.000000 18 C 2.227089 1.371364 0.000000 19 C 7.728604 6.612748 5.696148 0.000000 20 C 3.589409 2.535780 1.466864 4.229429 0.000000 21 C 4.716402 3.035519 2.501032 3.718272 1.402027 22 C 5.970990 4.412336 3.771971 2.451970 2.423532 23 C 6.315794 5.208043 4.266585 1.429586 2.799848 24 C 5.529665 4.939853 3.758658 2.453699 2.423128 25 C 4.145991 3.757675 2.480723 3.720561 1.401785 26 C 3.850955 6.217765 5.724451 10.232876 6.719838 27 C 4.874339 7.224244 6.535104 10.465785 7.335571 28 C 6.135847 8.524609 7.894645 11.801786 8.721111 29 C 6.578002 8.974690 8.533211 12.849112 9.512237 30 C 5.862316 8.191425 7.934989 12.668751 9.052565 31 C 4.509291 6.818356 6.573000 11.427407 7.717178 32 H 6.665643 7.777420 6.864383 8.561260 6.900704 33 H 5.689228 7.582169 7.137635 11.109550 7.961919 34 H 2.466289 4.185068 3.161350 7.043938 3.747330 35 H 2.120390 4.265780 4.329856 9.786885 5.693306 36 H 3.493651 1.080806 2.212772 6.608608 2.938311 37 H 4.822186 2.751072 2.726213 4.586756 2.160745 38 H 6.863795 5.083481 4.650485 2.668515 3.409649 39 H 6.173936 5.879860 4.630967 2.671990 3.408920 40 H 3.759387 4.019620 2.676221 4.598528 2.149743 41 H 4.896193 7.126246 6.260678 9.699814 6.872821 42 H 7.646874 10.046810 9.614015 13.866427 10.585876 43 H 6.504005 8.747342 8.633457 13.561986 9.826695 44 H 3.391360 5.109545 4.976889 9.820332 6.082157 45 H 2.538229 3.849437 3.472205 8.062845 4.411013 46 H 2.756798 4.810389 4.181079 8.530069 5.062686 47 H 2.706669 4.538875 4.424699 9.429768 5.597946 48 H 3.435179 5.730058 5.403021 10.200807 6.510485 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789186 2.426619 1.401394 0.000000 25 C 2.415710 2.790533 2.412787 1.386545 0.000000 26 C 7.975735 9.012568 8.975221 7.880160 6.676821 27 C 8.646798 9.546732 9.309470 8.104392 7.031077 28 C 10.033237 10.932040 10.671211 9.446474 8.399005 29 C 10.788197 11.788126 11.655089 10.484830 9.354240 30 C 10.265610 11.367968 11.398019 10.319940 9.097663 31 C 8.907633 10.035847 10.126663 9.098383 7.842154 32 H 7.632432 8.048643 7.782823 7.054986 6.584940 33 H 8.966633 9.908593 9.954444 9.056292 8.021433 34 H 5.059431 5.944541 5.794295 4.689798 3.510501 35 H 6.794608 8.062123 8.387605 7.527778 6.153999 36 H 2.941598 4.260877 5.276089 5.281440 4.282522 37 H 1.085935 2.137068 3.392500 3.874793 3.403108 38 H 2.151540 1.085299 2.155801 3.407518 3.875757 39 H 3.874472 3.407837 2.155228 1.085322 2.151496 40 H 3.396149 3.875274 3.398779 2.147633 1.084788 41 H 8.200412 8.984141 8.615024 7.359320 6.389442 42 H 11.867360 12.855112 12.693395 11.503877 10.396305 43 H 10.993408 12.148630 12.262357 11.230044 9.974354 44 H 7.021902 8.177055 8.504189 7.746393 6.519132 45 H 5.322202 6.428318 6.752187 6.058662 4.873235 46 H 6.428533 7.406041 7.267809 6.096831 4.870071 47 H 6.816149 7.961955 8.090359 7.101501 5.791221 48 H 7.825399 8.917874 8.899362 7.772835 6.496228 26 27 28 29 30 26 C 0.000000 27 C 1.394436 0.000000 28 C 2.409854 1.387971 0.000000 29 C 2.824715 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396940 1.386205 32 H 5.572952 5.487776 6.306457 7.116672 7.183157 33 H 2.988478 3.374346 3.747956 3.804974 3.455656 34 H 3.193813 3.607849 4.995303 5.875792 5.633294 35 H 2.757722 4.046066 5.008562 5.057686 4.096682 36 H 7.271730 8.299419 9.595154 10.015082 9.187201 37 H 8.268227 9.080523 10.452698 11.092418 10.445147 38 H 9.985504 10.562409 11.948037 12.774903 12.310681 39 H 8.114792 8.154294 9.442376 10.574041 10.550935 40 H 5.871115 6.114339 7.460916 8.463244 8.295095 41 H 2.145098 1.082991 2.151094 3.407638 3.872057 42 H 3.909121 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873664 3.386644 2.167078 1.085048 44 H 2.710908 3.936917 4.860714 4.909745 3.989559 45 H 3.451551 4.468637 5.684532 6.098772 5.398961 46 H 3.328968 3.691372 4.799828 5.505370 5.269258 47 H 4.015071 4.758522 5.696357 6.020954 5.451612 48 H 2.668057 3.213988 3.982314 4.302728 3.905931 31 32 33 34 35 31 C 0.000000 32 H 6.464370 0.000000 33 H 3.022646 4.157395 0.000000 34 H 4.431335 4.801968 4.800396 0.000000 35 H 2.815377 7.095057 4.787567 3.515674 0.000000 36 H 7.816337 8.571768 8.516256 5.222136 5.213346 37 H 9.064817 8.089046 9.151493 5.583471 6.806521 38 H 10.964743 8.786241 10.747899 6.964078 8.935571 39 H 9.406362 7.121660 9.325653 4.987765 8.067807 40 H 7.096534 6.265886 7.438641 2.747920 5.605307 41 H 3.370410 5.086192 3.911443 3.164165 4.529892 42 H 3.392304 7.889712 4.567022 6.930097 6.068392 43 H 2.136293 7.999719 4.032788 6.554458 4.565503 44 H 2.767120 5.160229 2.733894 3.625144 2.602091 45 H 4.082659 4.580438 3.813392 2.538455 3.036680 46 H 4.264058 7.235192 6.099267 2.666824 3.062578 47 H 4.444703 8.479781 6.764768 3.925501 2.525989 48 H 3.092055 7.762772 5.617399 3.760460 2.483211 36 37 38 39 40 36 H 0.000000 37 H 2.332688 0.000000 38 H 4.731704 2.467856 0.000000 39 H 6.295111 4.960019 4.299972 0.000000 40 H 4.745559 4.296800 4.960519 2.483364 0.000000 41 H 8.201318 8.745932 10.020726 7.307449 5.431574 42 H 11.083636 12.176973 13.845968 11.551685 9.486039 43 H 9.693883 11.088848 13.060138 11.513506 9.212446 44 H 5.998328 7.016276 8.976533 8.275386 6.094234 45 H 4.750139 5.399789 7.237501 6.652083 4.588393 46 H 5.826665 6.875231 8.439639 6.315370 3.970007 47 H 5.438664 7.021321 8.906443 7.504783 5.102730 48 H 6.735033 8.116878 9.916549 8.028594 5.639751 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.422922 5.904462 4.471635 0.000000 45 H 4.544226 7.153515 6.046968 1.775770 0.000000 46 H 3.530105 6.472234 6.104379 4.763891 4.385070 47 H 4.926141 6.947741 6.033033 4.946485 4.831890 48 H 3.567924 5.210525 4.607211 4.432468 4.733958 46 47 48 46 H 0.000000 47 H 1.777601 0.000000 48 H 1.772237 1.774849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344600 0.0740473 0.0661405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8876156282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8332678184 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000547 0.000201 -0.000304 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156609 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004948 -0.000002773 -0.000031228 2 9 0.000001354 -0.000000442 -0.000004926 3 9 0.000006811 -0.000001108 -0.000004274 4 8 0.000004812 0.000005675 -0.000015994 5 7 -0.000005191 0.000019581 0.000013537 6 7 0.000001284 -0.000000474 -0.000008028 7 7 0.000006316 0.000002614 -0.000000165 8 7 -0.000005634 0.000011933 0.000003574 9 7 0.035461912 -0.020871828 0.031744323 10 6 -0.000003164 0.000000659 -0.000001181 11 6 -0.000000488 -0.000010789 -0.000001449 12 6 -0.000006735 -0.000014976 0.000000882 13 6 -0.000002388 -0.000024336 -0.000001176 14 6 0.000001826 -0.000012148 -0.000000931 15 6 -0.000003395 0.000000257 0.000001118 16 6 -0.000024307 0.000020515 0.000003726 17 6 0.000031629 0.000003223 -0.000001782 18 6 -0.000042719 -0.000002005 -0.000012068 19 6 -0.034505193 0.020315337 -0.030890232 20 6 0.000089824 -0.000051061 0.000085632 21 6 -0.000079834 0.000050768 -0.000153028 22 6 0.000460263 -0.000214899 -0.000206870 23 6 -0.001132248 0.000664742 -0.001017059 24 6 -0.000085371 -0.000005004 0.000546643 25 6 -0.000142879 0.000081683 -0.000051675 26 6 0.000013371 0.000029119 0.000013238 27 6 -0.000006877 -0.000011059 -0.000005921 28 6 -0.000006542 0.000001380 0.000003823 29 6 0.000000273 -0.000003593 -0.000001986 30 6 -0.000000590 -0.000000073 -0.000000038 31 6 0.000002048 0.000006732 0.000003983 32 1 -0.000001050 0.000001259 0.000001193 33 1 -0.000003109 0.000004873 0.000004626 34 1 -0.000005743 -0.000003869 0.000015154 35 1 0.000006960 0.000004686 -0.000006999 36 1 0.000002793 -0.000001770 -0.000004195 37 1 -0.000014220 0.000005385 -0.000014249 38 1 -0.000012558 -0.000000267 0.000017989 39 1 0.000015354 -0.000002710 -0.000013601 40 1 -0.000014539 0.000006470 -0.000006461 41 1 -0.000000222 0.000000248 0.000001730 42 1 0.000001108 0.000001013 0.000000174 43 1 0.000000348 0.000000072 -0.000000277 44 1 -0.000001064 -0.000002333 -0.000001566 45 1 -0.000000009 0.000000293 -0.000000754 46 1 0.000000448 -0.000000829 0.000001233 47 1 0.000000413 0.000001490 -0.000000615 48 1 0.000001869 -0.000001663 -0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.035461912 RMS 0.006044894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970137 RMS 0.003224486 Search for a local minimum. Step number 76 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313719 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56603 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95494 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87260 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89660 -0.00000 0.00000 -0.00000 -0.00000 2.89660 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64990 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04996 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86081 -0.00001 0.00000 -0.00001 -0.00001 1.86080 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26122 -0.00000 0.00000 -0.00000 -0.00000 2.26122 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85829 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A25 1.89894 -0.00000 0.00000 -0.00000 -0.00000 1.89894 A26 1.93050 0.00000 0.00000 0.00000 0.00000 1.93050 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91471 -0.00001 0.00000 -0.00001 -0.00001 1.91470 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91572 0.00000 0.00000 0.00000 0.00000 1.91572 A31 1.91171 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A32 1.89461 0.00000 0.00000 0.00000 0.00000 1.89461 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89419 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11219 -0.00001 0.00000 -0.00001 -0.00001 2.11218 A44 2.24371 -0.00001 0.00000 -0.00001 -0.00001 2.24370 A45 1.99059 -0.00002 0.00000 -0.00002 -0.00002 1.99057 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20931 0.00001 0.00000 0.00001 0.00001 2.20932 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08913 A50 2.07675 -0.00009 0.00000 -0.00009 -0.00009 2.07666 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A53 2.08022 0.00003 0.00000 0.00003 0.00003 2.08025 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09718 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09783 0.00003 0.00000 0.00003 0.00003 2.09786 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14434 0.00000 0.00000 0.00000 0.00000 2.14434 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14476 D1 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D2 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10412 -0.00000 0.00000 -0.00000 -0.00000 -3.10412 D5 1.19147 -0.00000 0.00000 -0.00000 -0.00000 1.19147 D6 -0.92656 0.00000 0.00000 0.00000 0.00000 -0.92655 D7 -3.03022 -0.00000 0.00000 -0.00000 -0.00000 -3.03022 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04857 -0.00000 0.00000 -0.00000 -0.00000 3.04857 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12926 0.00000 0.00000 0.00000 0.00000 3.12926 D12 -3.03878 0.00000 0.00000 0.00000 0.00000 -3.03877 D13 0.10554 0.00001 0.00000 0.00001 0.00001 0.10555 D14 -1.58860 0.00001 0.00000 0.00001 0.00001 -1.58859 D15 2.55438 0.00001 0.00000 0.00001 0.00001 2.55438 D16 0.50213 0.00001 0.00000 0.00001 0.00001 0.50213 D17 1.42437 0.00000 0.00000 0.00000 0.00000 1.42438 D18 -0.71583 0.00000 0.00000 0.00000 0.00000 -0.71583 D19 -2.76808 0.00000 0.00000 0.00000 0.00000 -2.76808 D20 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13405 -0.00000 0.00000 -0.00000 -0.00000 -3.13405 D26 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00704 D27 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D28 0.01399 0.00000 0.00000 0.00000 0.00000 0.01399 D29 -3.14098 0.00001 0.00000 0.00001 0.00001 -3.14097 D30 0.88120 0.00001 0.00000 0.00001 0.00001 0.88120 D31 3.00763 0.00000 0.00000 0.00000 0.00000 3.00763 D32 -1.16149 0.00001 0.00000 0.00001 0.00001 -1.16149 D33 3.01117 0.00000 0.00000 0.00000 0.00000 3.01117 D34 -1.14559 -0.00000 0.00000 -0.00000 -0.00000 -1.14559 D35 0.96848 0.00000 0.00000 0.00000 0.00000 0.96848 D36 -1.17291 0.00000 0.00000 0.00000 0.00000 -1.17290 D37 0.95353 -0.00000 0.00000 -0.00000 -0.00000 0.95353 D38 3.06759 0.00000 0.00000 0.00000 0.00000 3.06760 D39 -1.02059 0.00000 0.00000 0.00000 0.00000 -1.02058 D40 1.09884 0.00000 0.00000 0.00000 0.00000 1.09885 D41 -3.11916 0.00001 0.00000 0.00000 0.00000 -3.11915 D42 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D43 -1.02314 0.00001 0.00000 0.00001 0.00001 -1.02313 D44 1.04205 0.00001 0.00000 0.00001 0.00001 1.04205 D45 1.04568 0.00000 0.00000 0.00000 0.00000 1.04569 D46 -3.11807 0.00000 0.00000 0.00000 0.00000 -3.11807 D47 -1.05289 0.00001 0.00000 0.00001 0.00001 -1.05288 D48 -0.05016 0.00001 0.00000 0.00001 0.00001 -0.05015 D49 3.13891 0.00000 0.00000 0.00000 0.00000 3.13891 D50 2.02596 0.00001 0.00000 0.00001 0.00001 2.02597 D51 -1.06815 0.00001 0.00000 0.00001 0.00001 -1.06815 D52 -2.15282 0.00002 0.00000 0.00001 0.00001 -2.15280 D53 1.03626 0.00001 0.00000 0.00001 0.00001 1.03626 D54 0.99789 -0.00000 0.00000 -0.00000 -0.00000 0.99789 D55 3.09713 -0.00000 0.00000 -0.00000 -0.00000 3.09713 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08709 D57 -1.12095 0.00001 0.00000 0.00001 0.00001 -1.12094 D58 0.97829 0.00000 0.00000 0.00000 0.00000 0.97830 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10025 -0.00000 0.00000 -0.00000 -0.00000 -1.10025 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33389 0.00002 0.00000 0.00002 0.00002 2.33391 D64 -0.80451 0.00001 0.00000 0.00001 0.00001 -0.80450 D65 -1.81765 0.00001 0.00000 0.00001 0.00001 -1.81763 D66 1.32714 0.00001 0.00000 0.00001 0.00001 1.32715 D67 0.27137 0.00001 0.00000 0.00001 0.00001 0.27138 D68 -2.86703 0.00001 0.00000 0.00001 0.00001 -2.86702 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14143 -0.00001 0.00000 -0.00001 -0.00001 -3.14144 D71 3.09549 0.00000 0.00000 0.00000 0.00000 3.09549 D72 -0.03158 -0.00000 0.00000 -0.00000 -0.00000 -0.03159 D73 2.84464 0.00000 0.00000 0.00000 0.00000 2.84465 D74 -0.29661 0.00001 0.00000 0.00001 0.00001 -0.29660 D75 -0.31217 0.00001 0.00000 0.00001 0.00001 -0.31216 D76 2.82977 0.00002 0.00000 0.00002 0.00002 2.82979 D77 3.12820 0.00001 0.00000 0.00000 0.00000 3.12820 D78 -0.03747 0.00001 0.00000 0.00001 0.00001 -0.03746 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10378 0.00000 0.00000 0.00000 0.00000 3.10379 D81 -3.13152 -0.00001 0.00000 -0.00001 -0.00001 -3.13153 D82 0.00359 -0.00000 0.00000 -0.00000 -0.00000 0.00359 D83 0.01041 -0.00000 0.00000 -0.00000 -0.00000 0.01040 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D86 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14134 D90 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D91 0.01098 -0.00000 0.00000 -0.00000 -0.00000 0.01098 D92 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12715 D93 3.13856 0.00000 0.00000 0.00000 0.00000 3.13857 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D98 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D99 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09736 -0.00001 0.00000 -0.00001 -0.00001 -3.09737 D102 0.02942 -0.00001 0.00000 -0.00000 -0.00000 0.02942 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12592 0.00000 0.00000 0.00000 0.00000 3.12593 D105 -0.03536 0.00000 0.00000 0.00000 0.00000 -0.03536 D106 3.09448 0.00001 0.00000 0.00001 0.00001 3.09449 D107 -3.13077 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12433 -0.00000 0.00000 -0.00000 -0.00000 -3.12434 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D114 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D120 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D121 3.13139 0.00000 0.00000 0.00000 0.00000 3.13139 D122 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D123 -0.01005 0.00000 0.00000 0.00000 0.00000 -0.01005 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.073017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996811 7.965415 6.677897 2 9 0 -2.065019 10.761431 2.809972 3 9 0 2.431458 9.546248 0.021579 4 8 0 1.047361 8.400948 4.457172 5 7 0 1.086669 11.118183 5.116808 6 7 0 2.048556 10.818657 6.013475 7 7 0 2.792826 12.359253 4.528965 8 7 0 -0.522361 7.364514 6.468779 9 7 0 3.815258 4.325792 11.957238 10 6 0 3.045399 11.590856 5.619667 11 6 0 1.551587 12.027145 4.236450 12 6 0 -0.157937 10.397574 5.118063 13 6 0 -0.094074 9.162434 4.175703 14 6 0 -1.385853 8.298721 4.350097 15 6 0 -1.352723 7.072242 3.431307 16 6 0 -1.511296 7.858567 5.780087 17 6 0 -2.201745 7.298931 8.045486 18 6 0 -0.884521 7.048495 7.757698 19 6 0 3.017883 4.795288 11.243249 20 6 0 0.116489 6.480738 8.667322 21 6 0 -0.083283 6.468908 10.054919 22 6 0 0.862926 5.915365 10.902633 23 6 0 2.038927 5.367191 10.371284 24 6 0 2.253911 5.384910 8.986796 25 6 0 1.299199 5.937628 8.146713 26 6 0 0.035811 9.647168 2.740814 27 6 0 1.181742 9.353816 2.002412 28 6 0 1.319454 9.842603 0.710674 29 6 0 0.345759 10.629786 0.110714 30 6 0 -0.802582 10.930135 0.837413 31 6 0 -0.937051 10.438231 2.126410 32 1 0 3.990070 11.604545 6.145250 33 1 0 0.956444 12.408346 3.418542 34 1 0 0.910584 8.009222 5.339348 35 1 0 -2.250837 8.919825 4.099947 36 1 0 -2.739600 7.104697 8.962612 37 1 0 -0.977066 6.916629 10.479137 38 1 0 0.707315 5.911278 11.976720 39 1 0 3.167623 4.962989 8.580523 40 1 0 1.457563 5.949032 7.073606 41 1 0 1.964956 8.755138 2.450776 42 1 0 0.490700 10.996488 -0.899744 43 1 0 -1.596169 11.540739 0.419429 44 1 0 -0.968239 11.065890 4.821232 45 1 0 -0.326868 10.073344 6.146695 46 1 0 -0.458957 6.479621 3.637418 47 1 0 -2.235547 6.446413 3.587520 48 1 0 -1.327289 7.381642 2.383151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862796 0.000000 3 F 8.733367 5.428637 0.000000 4 O 4.634290 4.239347 4.785595 0.000000 5 N 5.389968 3.921977 5.499163 2.796432 0.000000 6 N 5.834224 5.214135 6.137463 3.044632 1.348685 7 N 7.579157 5.395056 5.325421 4.326659 2.190156 8 N 2.554940 5.225486 7.419663 2.754049 4.301957 9 N 9.355351 12.635964 13.100688 8.973246 10.018645 10 C 7.125446 5.890561 5.991322 3.939424 2.076755 11 C 6.568580 4.088608 4.969322 3.667734 1.348107 12 C 4.050640 3.016064 5.779608 2.424054 1.438166 13 C 4.014936 2.882123 4.876717 1.400701 2.470787 14 C 2.850426 2.982984 5.904596 2.437713 3.827606 15 C 3.747149 3.808350 5.662771 2.928867 5.016092 16 C 1.739033 4.189846 7.180111 2.931042 4.220718 17 C 1.716575 6.278392 9.534154 4.964588 5.829022 18 C 2.543321 6.297576 8.779637 4.056448 5.236625 19 C 8.189547 11.513076 12.200057 7.933132 9.013427 20 C 3.981797 7.575741 9.460724 4.720073 5.920581 21 C 4.704514 8.651143 10.791749 6.028756 6.882548 22 C 6.078541 9.876658 11.577605 6.910579 7.784287 23 C 6.763914 10.154488 11.168482 6.720387 7.847943 24 C 6.289682 9.258147 9.885513 5.574023 7.014960 25 C 4.972428 7.941526 8.962252 4.443431 6.005301 26 C 5.246496 2.379044 3.625403 2.349933 2.985555 27 C 6.422470 3.629737 2.350004 2.636638 3.580711 28 C 7.600114 4.087292 1.341354 4.023513 4.592964 29 C 7.835786 3.621487 2.352050 4.934740 5.084138 30 C 6.907638 2.348020 3.611058 4.787665 4.681651 31 C 5.574357 1.357949 4.070970 3.677073 3.674270 32 H 7.895790 6.964124 6.645691 4.666067 3.118329 33 H 6.781685 3.494557 4.680452 4.140804 2.136723 34 H 4.130540 4.777720 5.740573 0.974881 3.121885 35 H 2.848368 2.256119 6.240944 3.357820 4.123800 36 H 2.454978 7.189002 10.613345 6.026636 6.748230 37 H 4.430434 8.647672 11.308999 6.524230 7.118049 38 H 6.783624 10.734947 12.613924 7.928284 8.620566 39 H 7.115812 9.710907 9.736721 5.772096 7.363022 40 H 4.905490 7.331189 7.976185 3.609139 5.539561 41 H 6.565923 4.516074 2.597013 2.234514 3.669209 42 H 8.875290 4.510980 2.592020 5.978565 6.047222 43 H 7.342559 2.557702 4.511990 5.757596 5.426007 44 H 4.144304 2.311015 6.074860 3.361116 2.076715 45 H 3.442984 3.824703 6.738193 2.745889 2.037263 46 H 4.229988 4.647364 5.552746 2.575361 5.108210 47 H 3.526659 4.387829 6.641224 3.918417 5.933067 48 H 4.644667 3.485598 4.938696 3.313534 5.221284 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329898 6.300854 0.000000 9 N 8.978132 10.989135 7.627054 0.000000 10 C 1.321012 1.357887 5.595701 9.671538 0.000000 11 C 2.205729 1.317776 5.569981 11.137577 2.082093 12 C 2.418198 3.591966 3.340163 9.971315 3.454980 13 C 3.272819 4.321879 2.945190 9.961339 4.223572 14 C 4.572971 5.829345 2.471270 10.035154 5.664446 15 C 5.680837 6.807562 3.162461 10.341302 6.674598 16 C 4.635639 6.351925 1.302451 8.888750 5.892299 17 C 5.880697 7.932119 2.304482 7.768249 7.199842 18 C 5.085211 7.221616 1.375623 6.865652 6.375617 19 C 8.035615 10.116611 6.475323 1.168766 8.820724 20 C 5.439975 7.671095 2.454135 5.398911 6.631743 21 C 6.308591 8.573466 3.722270 4.838429 7.462872 22 C 7.025087 9.266706 4.866016 3.514997 8.055067 23 C 6.979189 9.142756 5.077306 2.599061 7.894609 24 C 6.197452 8.294826 4.238741 3.518958 7.104771 25 C 5.379283 7.520391 2.858241 4.842383 6.433829 26 C 4.016695 4.260754 4.406789 11.293527 4.596014 27 C 4.357264 4.244021 5.177811 11.459276 4.643501 28 C 5.440953 4.804550 6.533681 12.772997 5.489398 29 C 6.146362 5.338551 7.200043 13.860660 6.209692 30 C 5.910417 5.347606 6.671166 13.732891 6.173610 31 C 4.916080 4.834726 5.336278 12.513653 5.421374 32 H 2.098681 2.148337 6.200369 9.316116 1.081124 33 H 3.233186 2.146566 6.077092 12.099992 3.142765 34 H 3.105214 4.808568 1.935095 8.111797 4.179009 35 H 5.074636 6.119825 3.319336 10.937992 6.123240 36 H 6.739239 8.824699 3.347068 7.723747 8.047802 37 H 6.657503 8.901616 4.060828 5.644785 7.851310 38 H 7.838468 10.069498 5.827642 3.489049 8.839477 39 H 6.490832 8.441582 4.882905 3.496807 7.260181 40 H 5.018605 7.024888 2.507887 5.660698 6.038654 41 H 4.117999 4.241919 4.925944 10.649674 4.387542 42 H 7.088803 6.052090 8.277237 14.861119 7.027267 43 H 6.715562 6.068075 7.428900 14.644455 6.970592 44 H 3.253247 3.987959 4.075954 10.919402 4.125818 45 H 2.493166 4.192245 2.734907 9.162640 3.735343 46 H 5.546215 6.777832 2.967096 9.598297 6.506500 47 H 6.584476 7.818730 3.475568 10.543314 7.647438 48 H 6.032300 6.808559 4.164199 11.289249 6.878439 11 12 13 14 15 11 C 0.000000 12 C 2.520956 0.000000 13 C 3.304310 1.554893 0.000000 14 C 4.747906 2.550045 1.563683 0.000000 15 C 5.799512 3.915417 2.550926 1.532816 0.000000 16 C 5.398251 2.952357 2.506519 1.501447 2.481979 17 C 7.138085 4.727424 4.784364 3.914225 4.697113 18 C 6.566641 4.325728 4.233702 3.664170 4.351716 19 C 10.175707 8.887595 8.871666 8.898453 9.236512 20 C 7.242566 5.292839 5.235501 4.919402 5.470312 21 C 8.211052 6.309717 6.466868 6.131059 6.771095 22 C 9.070066 7.388748 7.530663 7.326193 7.878336 23 C 9.068003 7.597848 7.572238 7.521813 7.910358 24 C 8.196239 6.775758 6.552048 6.575496 6.835082 25 C 7.241276 5.584540 5.301840 5.215223 5.527666 26 C 3.193556 2.500393 1.520113 2.535593 3.005836 27 C 3.503485 3.548444 2.527356 3.635573 3.697408 28 C 4.154180 4.681427 3.803567 4.790372 4.713520 29 C 4.519771 5.037973 4.344043 5.138551 5.154347 30 C 4.277733 4.361554 3.843296 4.427583 4.681269 31 C 3.629082 3.091708 2.556925 3.118286 3.633925 32 H 3.125429 4.440479 5.150074 6.561371 7.513501 33 H 1.080963 2.858919 3.494685 4.821116 5.814328 34 H 4.215564 2.625820 1.921798 2.517151 3.105014 35 H 4.912484 2.756906 2.171687 1.093867 2.160382 36 H 8.061104 5.682304 5.843594 4.953142 5.702615 37 H 8.454738 6.444304 6.749563 6.296222 7.059550 38 H 9.900929 8.241158 8.489294 8.261151 8.866548 39 H 8.448955 7.251392 6.904813 7.053917 7.169163 40 H 6.708335 5.120890 4.596887 4.585144 4.735573 41 H 3.750405 3.784004 2.716775 3.878615 3.847151 42 H 5.344925 6.082222 5.428248 6.193563 6.128288 43 H 4.971380 5.045048 4.692784 5.099517 5.394269 44 H 2.759620 1.091487 2.191806 2.837885 4.246050 45 H 3.315866 1.091671 2.183749 2.738339 4.175203 46 H 5.930949 4.199200 2.760503 2.162446 1.092016 47 H 6.775550 4.719185 3.508367 2.175903 1.093364 48 H 5.770905 4.235915 2.811633 2.171023 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433505 0.000000 18 C 2.227108 1.371356 0.000000 19 C 7.729378 6.613503 5.696908 0.000000 20 C 3.589460 2.535809 1.466896 4.230157 0.000000 21 C 4.716414 3.035562 2.501025 3.718920 1.401954 22 C 5.971050 4.412454 3.772025 2.452434 2.423516 23 C 6.315863 5.208095 4.266634 1.430298 2.799865 24 C 5.529805 4.939879 3.758717 2.454157 2.423113 25 C 4.146059 3.757658 2.480724 3.721203 1.401715 26 C 3.850950 6.217751 5.724442 10.233518 6.719842 27 C 4.874326 7.224215 6.535079 10.466358 7.335555 28 C 6.135837 8.524587 7.894625 11.802339 8.721096 29 C 6.578001 8.974685 8.533205 12.849706 9.512239 30 C 5.862323 8.191436 7.934998 12.669401 9.052585 31 C 4.509299 6.818365 6.573010 11.428082 7.717202 32 H 6.665638 7.777389 6.864345 8.561585 6.900643 33 H 5.689211 7.582142 7.137606 11.110095 7.961893 34 H 2.466262 4.185007 3.161299 7.044581 3.747300 35 H 2.120392 4.265792 4.329877 9.787644 5.693355 36 H 3.493640 1.080803 2.212758 6.609333 2.938327 37 H 4.822211 2.751118 2.726203 4.587328 2.160680 38 H 6.863850 5.083582 4.650522 2.668734 3.409616 39 H 6.174066 5.879881 4.631009 2.672200 3.408888 40 H 3.759473 4.019615 2.676220 4.599092 2.149679 41 H 4.896170 7.126199 6.260637 9.700343 6.872784 42 H 7.646874 10.046807 9.614009 13.867004 10.585876 43 H 6.504018 8.747366 8.633475 13.562657 9.826726 44 H 3.391347 5.109533 4.976877 9.820994 6.082159 45 H 2.538210 3.849407 3.472178 8.063504 4.411002 46 H 2.756799 4.810368 4.181080 8.530771 5.062714 47 H 2.706671 4.538876 4.424721 9.430532 5.598003 48 H 3.435183 5.730057 5.403034 10.201523 6.510524 21 22 23 24 25 21 C 0.000000 22 C 1.385764 0.000000 23 C 2.411979 1.402071 0.000000 24 C 2.788981 2.426243 1.401192 0.000000 25 C 2.415525 2.790326 2.412739 1.386619 0.000000 26 C 7.975691 9.012533 8.975230 7.880298 6.676869 27 C 8.646725 9.546649 9.309456 8.104528 7.031115 28 C 10.033165 10.931955 10.671192 9.446610 8.399043 29 C 10.788150 11.788076 11.655085 10.484970 9.354286 30 C 10.265590 11.367958 11.398035 10.320082 9.097718 31 C 8.907619 10.035851 10.126689 9.098526 7.842212 32 H 7.632332 8.048509 7.782732 7.054962 6.584876 33 H 8.966573 9.908539 9.954408 9.056352 8.021425 34 H 5.059342 5.944463 5.794296 4.689927 3.510530 35 H 6.794628 8.062185 8.387667 7.527926 6.154069 36 H 2.941663 4.261031 5.276135 5.281421 4.282480 37 H 1.085939 2.137159 3.392433 3.874591 3.402943 38 H 2.151585 1.085309 2.155608 3.407150 3.875561 39 H 3.874277 3.407469 2.155031 1.085331 2.151539 40 H 3.395983 3.875071 3.398706 2.147719 1.084790 41 H 8.200312 8.984023 8.614993 7.359449 6.389468 42 H 11.867311 12.855055 12.693386 11.504016 10.396351 43 H 10.993405 12.148644 12.262383 11.230188 9.974414 44 H 7.021885 8.177072 8.504193 7.746464 6.519138 45 H 5.322171 6.428323 6.752186 6.058713 4.873224 46 H 6.428496 7.406018 7.267866 6.097039 4.870176 47 H 6.816157 7.961999 8.090445 7.101704 5.791333 48 H 7.825385 8.917879 8.899420 7.773033 6.496327 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824717 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.572942 5.487768 6.306445 7.116655 7.183138 33 H 2.988475 3.374365 3.747981 3.804989 3.455649 34 H 3.193818 3.607853 4.995307 5.875798 5.633302 35 H 2.757722 4.046060 5.008560 5.057693 4.096696 36 H 7.271715 8.299388 9.595131 10.015078 9.187213 37 H 8.268217 9.080484 10.452665 11.092411 10.445167 38 H 9.985477 10.562337 11.947964 12.774863 12.310681 39 H 8.114923 8.154424 9.442504 10.574174 10.551071 40 H 5.871173 6.114380 7.460957 8.463299 8.295164 41 H 2.145096 1.082991 2.151095 3.407637 3.872056 42 H 3.909124 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386643 2.167078 1.085048 44 H 2.710909 3.936923 4.860726 4.909761 3.989572 45 H 3.451549 4.468636 5.684536 6.098780 5.398970 46 H 3.328971 3.691359 4.799815 5.505368 5.269267 47 H 4.015073 4.758511 5.696349 6.020958 5.451628 48 H 2.668065 3.213980 3.982306 4.302732 3.905948 31 32 33 34 35 31 C 0.000000 32 H 6.464355 0.000000 33 H 3.022629 4.157393 0.000000 34 H 4.431344 4.801985 4.800405 0.000000 35 H 2.815393 7.095062 4.787561 3.515664 0.000000 36 H 7.816347 8.571734 8.516228 5.222073 5.213357 37 H 9.064839 8.088979 9.151470 5.583404 6.806567 38 H 10.964754 8.786115 10.747854 6.964007 8.935635 39 H 9.406497 7.121604 9.325701 4.987883 8.067950 40 H 7.096606 6.265802 7.438638 2.747948 5.605398 41 H 3.370409 5.086191 3.911469 3.164165 4.529879 42 H 3.392305 7.889693 4.567040 6.930103 6.068399 43 H 2.136293 7.999698 4.032773 6.554467 4.565522 44 H 2.767127 5.160233 2.733886 3.625140 2.602096 45 H 4.082665 4.580451 3.813390 2.538443 3.036682 46 H 4.264072 7.235185 6.099266 2.666812 3.062575 47 H 4.444721 8.479778 6.764762 3.925483 2.525982 48 H 3.092076 7.762771 5.617404 3.760456 2.483211 36 37 38 39 40 36 H 0.000000 37 H 2.332754 0.000000 38 H 4.731841 2.467919 0.000000 39 H 6.295092 4.959828 4.299596 0.000000 40 H 4.745533 4.296662 4.960325 2.483422 0.000000 41 H 8.201269 8.745867 10.020619 7.307571 5.431596 42 H 11.083634 12.176966 13.845924 11.551817 9.486092 43 H 9.693910 11.088887 13.060163 11.513643 9.212521 44 H 5.998316 7.016290 8.976553 8.275447 6.094254 45 H 4.750108 5.399783 7.237508 6.652121 4.588388 46 H 5.826641 6.875211 8.439619 6.315579 3.970133 47 H 5.438661 7.021344 8.906486 7.504990 5.102866 48 H 6.735030 8.116888 9.916559 8.028794 5.639870 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.422925 5.904480 4.471650 0.000000 45 H 4.544221 7.153525 6.046979 1.775769 0.000000 46 H 3.530078 6.472231 6.104394 4.763890 4.385061 47 H 4.926117 6.947744 6.033056 4.946482 4.831880 48 H 3.567905 5.210527 4.607233 4.432475 4.733959 46 47 48 46 H 0.000000 47 H 1.777601 0.000000 48 H 1.772238 1.774849 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343133 0.0739934 0.0660878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0018006572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9474338033 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000248 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245563 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003707 -0.000018504 0.000001846 2 9 -0.000001510 -0.000002336 0.000000036 3 9 -0.000001051 0.000000577 0.000001459 4 8 0.000000129 -0.000004776 -0.000001799 5 7 -0.000012188 0.000016987 0.000012441 6 7 0.000002432 -0.000005258 -0.000003124 7 7 -0.000002205 -0.000001455 -0.000000453 8 7 0.000002170 -0.000000971 -0.000000788 9 7 -0.009852248 0.005800295 -0.008819619 10 6 -0.000000297 0.000000194 0.000001149 11 6 0.000003220 -0.000005132 -0.000005607 12 6 -0.000000486 -0.000011014 -0.000000942 13 6 0.000002237 -0.000014791 -0.000003514 14 6 0.000000155 -0.000008683 -0.000003564 15 6 -0.000005275 -0.000005294 0.000004171 16 6 0.000007560 0.000011958 0.000004218 17 6 -0.000003641 0.000015570 0.000005348 18 6 0.000010450 -0.000014842 -0.000004213 19 6 0.009587001 -0.005641528 0.008583826 20 6 -0.000028963 0.000012291 -0.000021509 21 6 0.000018475 -0.000021481 0.000041140 22 6 -0.000127743 0.000061767 0.000057588 23 6 0.000313833 -0.000185821 0.000282801 24 6 0.000024995 0.000003948 -0.000151383 25 6 0.000044404 -0.000012266 0.000015504 26 6 0.000010139 0.000028448 0.000009958 27 6 -0.000005583 -0.000013031 -0.000004343 28 6 0.000002160 -0.000000630 -0.000001049 29 6 -0.000001601 -0.000002927 -0.000001165 30 6 0.000000454 -0.000000566 -0.000000373 31 6 0.000004638 0.000006452 0.000002138 32 1 -0.000001287 0.000001235 0.000001280 33 1 -0.000002924 0.000005457 0.000004347 34 1 0.000003395 0.000006960 -0.000001377 35 1 0.000006422 0.000006159 -0.000006729 36 1 -0.000001845 -0.000000358 -0.000000206 37 1 0.000001873 -0.000005161 0.000003669 38 1 0.000000508 -0.000003991 -0.000005426 39 1 -0.000002879 0.000003628 0.000004447 40 1 0.000004553 -0.000002636 0.000002051 41 1 0.000000824 0.000000680 0.000000081 42 1 0.000001097 0.000000953 0.000000488 43 1 0.000000532 0.000000023 -0.000000124 44 1 -0.000001773 -0.000002710 -0.000001983 45 1 0.000001169 0.000003272 0.000001468 46 1 0.000000603 -0.000000693 0.000000025 47 1 0.000000160 0.000000031 -0.000002509 48 1 0.000001621 -0.000000027 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.009852248 RMS 0.001679505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439262 RMS 0.000895891 Search for a local minimum. Step number 77 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314175 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56603 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95494 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89660 0.00000 0.00000 0.00000 0.00000 2.89660 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04996 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86080 -0.00000 0.00000 -0.00000 -0.00000 1.86080 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26122 0.00000 0.00000 0.00000 0.00000 2.26122 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92147 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A25 1.89894 0.00000 0.00000 0.00001 0.00001 1.89895 A26 1.93050 -0.00000 0.00000 -0.00001 -0.00001 1.93049 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91470 0.00000 0.00000 0.00001 0.00001 1.91471 A29 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91572 -0.00000 0.00000 -0.00001 -0.00001 1.91571 A31 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A32 1.89461 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89419 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11218 0.00000 0.00000 0.00000 0.00000 2.11219 A44 2.24370 0.00000 0.00000 0.00001 0.00001 2.24371 A45 1.99057 0.00001 0.00000 0.00002 0.00002 1.99059 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20932 -0.00000 0.00000 -0.00001 -0.00001 2.20931 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08913 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07666 0.00002 0.00000 0.00008 0.00008 2.07675 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09491 0.00000 0.00000 0.00001 0.00001 2.09492 A53 2.08025 -0.00001 0.00000 -0.00003 -0.00003 2.08022 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09718 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07889 A65 2.09786 -0.00001 0.00000 -0.00003 -0.00003 2.09783 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14434 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14476 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D2 -3.13960 -0.00000 0.00000 -0.00001 -0.00001 -3.13961 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D4 -3.10412 -0.00000 0.00000 -0.00001 -0.00001 -3.10413 D5 1.19147 -0.00000 0.00000 -0.00001 -0.00001 1.19146 D6 -0.92655 -0.00001 0.00000 -0.00002 -0.00002 -0.92657 D7 -3.03022 -0.00000 0.00000 -0.00001 -0.00001 -3.03023 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04857 -0.00000 0.00000 -0.00001 -0.00001 3.04855 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12926 0.00000 0.00000 0.00001 0.00001 3.12927 D12 -3.03877 0.00000 0.00000 0.00002 0.00002 -3.03876 D13 0.10555 0.00001 0.00000 0.00002 0.00002 0.10557 D14 -1.58859 0.00001 0.00000 0.00002 0.00002 -1.58857 D15 2.55438 0.00001 0.00000 0.00002 0.00002 2.55441 D16 0.50213 0.00001 0.00000 0.00002 0.00002 0.50216 D17 1.42438 0.00000 0.00000 0.00000 0.00000 1.42438 D18 -0.71583 0.00000 0.00000 0.00000 0.00000 -0.71583 D19 -2.76808 0.00000 0.00000 0.00000 0.00000 -2.76808 D20 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13405 -0.00000 0.00000 -0.00001 -0.00001 -3.13406 D26 -0.00704 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D27 3.13164 0.00000 0.00000 0.00001 0.00001 3.13165 D28 0.01399 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14097 0.00001 0.00000 0.00002 0.00002 -3.14096 D30 0.88120 0.00000 0.00000 0.00000 0.00000 0.88121 D31 3.00763 0.00000 0.00000 0.00001 0.00001 3.00764 D32 -1.16149 0.00000 0.00000 0.00000 0.00000 -1.16148 D33 3.01117 0.00000 0.00000 0.00001 0.00001 3.01118 D34 -1.14559 0.00000 0.00000 0.00001 0.00001 -1.14558 D35 0.96848 0.00000 0.00000 0.00000 0.00000 0.96848 D36 -1.17290 0.00000 0.00000 0.00001 0.00001 -1.17289 D37 0.95353 0.00000 0.00000 0.00001 0.00001 0.95354 D38 3.06760 0.00000 0.00000 0.00000 0.00000 3.06760 D39 -1.02058 0.00001 0.00000 0.00002 0.00002 -1.02056 D40 1.09885 0.00000 0.00000 0.00002 0.00002 1.09886 D41 -3.11915 0.00001 0.00000 0.00002 0.00002 -3.11913 D42 3.14062 0.00001 0.00000 0.00002 0.00002 3.14064 D43 -1.02313 0.00000 0.00000 0.00002 0.00002 -1.02311 D44 1.04205 0.00001 0.00000 0.00002 0.00002 1.04208 D45 1.04569 0.00001 0.00000 0.00002 0.00002 1.04570 D46 -3.11807 0.00000 0.00000 0.00001 0.00001 -3.11806 D47 -1.05288 0.00001 0.00000 0.00002 0.00002 -1.05286 D48 -0.05015 0.00001 0.00000 0.00004 0.00004 -0.05011 D49 3.13891 0.00001 0.00000 0.00002 0.00002 3.13893 D50 2.02597 0.00001 0.00000 0.00004 0.00004 2.02602 D51 -1.06815 0.00001 0.00000 0.00002 0.00002 -1.06813 D52 -2.15280 0.00001 0.00000 0.00004 0.00004 -2.15276 D53 1.03626 0.00001 0.00000 0.00002 0.00002 1.03628 D54 0.99789 0.00000 0.00000 0.00001 0.00001 0.99789 D55 3.09713 0.00000 0.00000 0.00001 0.00001 3.09714 D56 -1.08709 0.00000 0.00000 0.00001 0.00001 -1.08709 D57 -1.12094 -0.00000 0.00000 -0.00000 -0.00000 -1.12095 D58 0.97830 -0.00000 0.00000 -0.00000 -0.00000 0.97830 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10025 0.00000 0.00000 0.00000 0.00000 -1.10024 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33391 0.00001 0.00000 0.00005 0.00005 2.33396 D64 -0.80450 0.00001 0.00000 0.00003 0.00003 -0.80446 D65 -1.81763 0.00002 0.00000 0.00005 0.00005 -1.81758 D66 1.32715 0.00001 0.00000 0.00004 0.00004 1.32719 D67 0.27138 0.00001 0.00000 0.00005 0.00005 0.27143 D68 -2.86702 0.00001 0.00000 0.00003 0.00003 -2.86699 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14144 -0.00000 0.00000 -0.00002 -0.00002 -3.14146 D71 3.09549 0.00000 0.00000 0.00001 0.00001 3.09549 D72 -0.03159 -0.00000 0.00000 -0.00001 -0.00001 -0.03160 D73 2.84465 0.00001 0.00000 0.00004 0.00004 2.84469 D74 -0.29660 0.00002 0.00000 0.00005 0.00005 -0.29654 D75 -0.31216 0.00002 0.00000 0.00006 0.00006 -0.31210 D76 2.82979 0.00002 0.00000 0.00007 0.00007 2.82986 D77 3.12820 0.00000 0.00000 0.00001 0.00001 3.12822 D78 -0.03746 0.00000 0.00000 0.00002 0.00002 -0.03744 D79 -0.01374 -0.00000 0.00000 -0.00000 -0.00000 -0.01374 D80 3.10379 0.00000 0.00000 0.00000 0.00000 3.10379 D81 -3.13153 -0.00001 0.00000 -0.00002 -0.00002 -3.13155 D82 0.00359 -0.00000 0.00000 -0.00001 -0.00001 0.00358 D83 0.01040 -0.00000 0.00000 -0.00001 -0.00001 0.01040 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 0.00700 0.00000 0.00000 0.00001 0.00001 0.00701 D86 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14134 -0.00000 0.00000 -0.00001 -0.00001 3.14134 D90 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D91 0.01098 -0.00000 0.00000 -0.00001 -0.00001 0.01097 D92 -3.12715 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D93 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D98 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D99 3.13901 0.00000 0.00000 0.00001 0.00001 3.13902 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09737 -0.00001 0.00000 -0.00002 -0.00002 -3.09739 D102 0.02942 -0.00000 0.00000 -0.00002 -0.00002 0.02940 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12593 0.00000 0.00000 0.00001 0.00001 3.12593 D105 -0.03536 0.00000 0.00000 0.00001 0.00001 -0.03534 D106 3.09449 0.00001 0.00000 0.00002 0.00002 3.09451 D107 -3.13077 -0.00000 0.00000 -0.00001 -0.00001 -3.13079 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14141 0.00000 0.00000 0.00001 0.00001 3.14141 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12434 -0.00000 0.00000 -0.00001 -0.00001 -3.12434 D113 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D121 3.13139 0.00000 0.00000 0.00001 0.00001 3.13140 D122 0.00134 0.00000 0.00000 0.00000 0.00000 0.00134 D123 -0.01005 0.00000 0.00000 0.00001 0.00001 -0.01004 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032945 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-9.189317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996295 7.964878 6.678463 2 9 0 -2.064901 10.761138 2.810645 3 9 0 2.431262 9.546110 0.021682 4 8 0 1.047742 8.400738 4.457442 5 7 0 1.086967 11.117952 5.117149 6 7 0 2.048968 10.818426 6.013696 7 7 0 2.793005 12.359113 4.529165 8 7 0 -0.521796 7.364205 6.469198 9 7 0 3.797825 4.336821 11.940782 10 6 0 3.045734 11.590682 5.619809 11 6 0 1.551750 12.026970 4.236774 12 6 0 -0.157598 10.397280 5.118507 13 6 0 -0.093763 9.162172 4.176102 14 6 0 -1.385484 8.298387 4.350586 15 6 0 -1.352364 7.071922 3.431774 16 6 0 -1.510804 7.858190 5.780573 17 6 0 -2.201119 7.298436 8.045991 18 6 0 -0.883880 7.048126 7.758121 19 6 0 3.018420 4.795607 11.242993 20 6 0 0.117206 6.480465 8.667669 21 6 0 -0.082585 6.468566 10.055337 22 6 0 0.863621 5.915169 10.903025 23 6 0 2.039843 5.367120 10.371514 24 6 0 2.254841 5.384924 8.986825 25 6 0 1.300018 5.937532 8.146918 26 6 0 0.035955 9.646945 2.741212 27 6 0 1.181803 9.353630 2.002668 28 6 0 1.319342 9.842433 0.710917 29 6 0 0.345550 10.629597 0.111087 30 6 0 -0.802707 10.929910 0.837931 31 6 0 -0.937004 10.437987 2.126939 32 1 0 3.990465 11.604389 6.145284 33 1 0 0.956498 12.408186 3.418952 34 1 0 0.911074 8.008993 5.339619 35 1 0 -2.250519 8.919452 4.100509 36 1 0 -2.738916 7.104136 8.963140 37 1 0 -0.976428 6.916147 10.479567 38 1 0 0.708026 5.911013 11.977105 39 1 0 3.168589 4.963165 8.580493 40 1 0 1.458313 5.949029 7.073804 41 1 0 1.965086 8.754963 2.450926 42 1 0 0.490356 10.996312 -0.899386 43 1 0 -1.596363 11.540496 0.420051 44 1 0 -0.967965 11.065562 4.821779 45 1 0 -0.326405 10.073011 6.147147 46 1 0 -0.458554 6.479339 3.637808 47 1 0 -2.235147 6.446047 3.588039 48 1 0 -1.327023 7.381342 2.383623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862775 0.000000 3 F 8.733350 5.428635 0.000000 4 O 4.634343 4.239336 4.785601 0.000000 5 N 5.390047 3.921932 5.499236 2.796427 0.000000 6 N 5.834323 5.214090 6.137522 3.044601 1.348687 7 N 7.579233 5.395006 5.325528 4.326641 2.190153 8 N 2.554945 5.225451 7.419685 2.754090 4.301950 9 N 9.328175 12.609631 13.079340 8.948673 9.994722 10 C 7.125540 5.890512 5.991400 3.939393 2.076754 11 C 6.568648 4.088561 4.969428 3.667735 1.348108 12 C 4.050709 3.016028 5.779646 2.424052 1.438163 13 C 4.014974 2.882109 4.876716 1.400702 2.470783 14 C 2.850430 2.982979 5.904555 2.437721 3.827608 15 C 3.747115 3.808388 5.662699 2.928866 5.016093 16 C 1.739043 4.189822 7.180097 2.931074 4.220735 17 C 1.716561 6.278352 9.534177 4.964660 5.829094 18 C 2.543303 6.297522 8.779669 4.056501 5.236646 19 C 8.188773 11.512263 12.199584 7.932479 9.012687 20 C 3.981747 7.575651 9.460768 4.720101 5.920551 21 C 4.704459 8.651087 10.791893 6.028877 6.882612 22 C 6.078419 9.876552 11.577775 6.910680 7.784293 23 C 6.763849 10.154363 11.168536 6.720368 7.847828 24 C 6.289604 9.257918 9.885363 5.573825 7.014694 25 C 4.972403 7.941389 8.962199 4.443339 6.005135 26 C 5.246506 2.379042 3.625398 2.349934 2.985559 27 C 6.422476 3.629737 2.350000 2.636645 3.580757 28 C 7.600101 4.087294 1.341350 4.023519 4.593019 29 C 7.835757 3.621490 2.352048 4.934743 5.084176 30 C 6.907608 2.348024 3.611055 4.787665 4.681659 31 C 5.574344 1.357951 4.070966 3.677070 3.674257 32 H 7.895893 6.964075 6.645761 4.666027 3.118330 33 H 6.781737 3.494518 4.680583 4.140824 2.136726 34 H 4.130615 4.777701 5.740571 0.974873 3.121867 35 H 2.848375 2.256105 6.240881 3.357825 4.123805 36 H 2.454969 7.188961 10.613371 6.026713 6.748315 37 H 4.430360 8.647606 11.309130 6.524359 7.118167 38 H 6.783506 10.734841 12.614104 7.928396 8.620604 39 H 7.115742 9.710666 9.736544 5.771866 7.362697 40 H 4.905453 7.331026 7.976092 3.608987 5.539328 41 H 6.565943 4.516074 2.597010 2.234525 3.669272 42 H 8.875253 4.510984 2.592019 5.978569 6.047266 43 H 7.342518 2.557707 4.511988 5.757595 5.426005 44 H 4.144350 2.310974 6.074900 3.361116 2.076713 45 H 3.443084 3.824674 6.738225 2.745885 2.037258 46 H 4.229957 4.647402 5.552701 2.575365 5.108211 47 H 3.526601 4.387862 6.641135 3.918423 5.933070 48 H 4.644635 3.485661 4.938592 3.313518 5.221280 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329890 6.300853 0.000000 9 N 8.955448 10.968086 7.600158 0.000000 10 C 1.321011 1.357888 5.595699 9.650847 0.000000 11 C 2.205733 1.317774 5.569981 11.114629 2.082095 12 C 2.418193 3.591959 3.340142 9.945751 3.454974 13 C 3.272801 4.321865 2.945197 9.935730 4.223552 14 C 4.572964 5.829337 2.471269 10.008585 5.664436 15 C 5.680816 6.807551 3.162471 10.315447 6.674575 16 C 4.635658 6.351938 1.302445 8.861701 5.892316 17 C 5.880798 7.932200 2.304502 7.741310 7.199945 18 C 5.085251 7.221650 1.375621 6.838435 6.375662 19 C 8.034907 10.115973 6.474561 1.142307 8.820090 20 C 5.439962 7.671090 2.454098 5.371725 6.631746 21 C 6.308697 8.573572 3.722294 4.812153 7.463000 22 C 7.025135 9.266771 4.865995 3.489652 8.055151 23 C 6.979069 9.142662 5.077245 2.571890 7.894508 24 C 6.197163 8.294557 4.238598 3.493591 7.104488 25 C 5.379098 7.520230 2.858172 4.816089 6.433655 26 C 4.016683 4.260746 4.406798 11.268592 4.595998 27 C 4.357287 4.244066 5.177833 11.435823 4.643528 28 C 5.440991 4.804621 6.533697 12.750079 5.489446 29 C 6.146388 5.338603 7.200045 13.836868 6.209726 30 C 5.910416 5.347614 6.671156 13.707918 6.173611 31 C 4.916059 4.834706 5.336267 12.488168 5.421351 32 H 2.098681 2.148338 6.200369 9.297443 1.081124 33 H 3.233191 2.146565 6.077096 12.076492 3.142768 34 H 3.105172 4.808539 1.935153 8.086627 4.178968 35 H 5.074640 6.119816 3.319332 10.911134 6.123237 36 H 6.739362 8.824799 3.347089 7.697620 8.047928 37 H 6.657688 8.901786 4.060850 5.619747 7.851517 38 H 7.838563 10.069605 5.827630 3.467889 8.839612 39 H 6.490461 8.441230 4.882776 3.475599 7.259802 40 H 5.018339 7.024654 2.507808 5.635602 6.038398 41 H 4.118040 4.241984 4.925982 10.627148 4.387587 42 H 7.088837 6.052156 8.277239 14.837725 7.027313 43 H 6.715556 6.068073 7.428881 14.619078 6.970586 44 H 3.253248 3.987956 4.075917 10.893526 4.125819 45 H 2.493161 4.192237 2.734872 9.136704 3.735336 46 H 5.546187 6.777825 2.967113 9.573219 6.506474 47 H 6.584463 7.818720 3.475581 10.517314 7.647422 48 H 6.032271 6.808538 4.164205 11.263767 6.878404 11 12 13 14 15 11 C 0.000000 12 C 2.520954 0.000000 13 C 3.304309 1.554894 0.000000 14 C 4.747908 2.550051 1.563686 0.000000 15 C 5.799517 3.915424 2.550930 1.532817 0.000000 16 C 5.398267 2.952369 2.506533 1.501447 2.481971 17 C 7.138151 4.727471 4.784402 3.914228 4.697094 18 C 6.566663 4.325723 4.233714 3.664158 4.351704 19 C 10.175010 8.886796 8.870936 8.897703 9.235827 20 C 7.242546 5.292779 5.235479 4.919363 5.470289 21 C 8.211125 6.309732 6.466919 6.131067 6.771113 22 C 9.070091 7.388698 7.530678 7.326163 7.878342 23 C 9.067903 7.597719 7.572174 7.521753 7.910336 24 C 8.195981 6.775504 6.551839 6.575329 6.834946 25 C 7.241122 5.584377 5.301727 5.215141 5.527618 26 C 3.193565 2.500399 1.520112 2.535583 3.005836 27 C 3.503547 3.548472 2.527358 3.635550 3.697369 28 C 4.154261 4.681458 3.803567 4.790339 4.713470 29 C 4.519830 5.037994 4.344039 5.138518 5.154311 30 C 4.277749 4.361558 3.843291 4.427560 4.681262 31 C 3.629072 3.091700 2.556918 3.118273 3.633939 32 H 3.125431 4.440473 5.150050 6.561358 7.513469 33 H 1.080964 2.858922 3.494700 4.821128 5.814355 34 H 4.215551 2.625807 1.921793 2.517164 3.105016 35 H 4.912482 2.756921 2.171687 1.093867 2.160384 36 H 8.061181 5.682359 5.843636 4.953148 5.702594 37 H 8.454860 6.444357 6.749622 6.296215 7.059532 38 H 9.900986 8.241132 8.489320 8.261122 8.866544 39 H 8.448633 7.251101 6.904582 7.053751 7.169043 40 H 6.708117 5.120673 4.596727 4.585039 4.735523 41 H 3.750484 3.784043 2.716783 3.878594 3.847098 42 H 5.344993 6.082246 5.428244 6.193527 6.128245 43 H 4.971383 5.045045 4.692776 5.099494 5.394271 44 H 2.759619 1.091487 2.191808 2.837887 4.246061 45 H 3.315863 1.091672 2.183752 2.738352 4.175210 46 H 5.930961 4.199203 2.760512 2.162449 1.092016 47 H 6.775555 4.719193 3.508373 2.175906 1.093364 48 H 5.770907 4.235921 2.811631 2.171021 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433511 0.000000 18 C 2.227090 1.371365 0.000000 19 C 7.728603 6.612757 5.696150 0.000000 20 C 3.589410 2.535782 1.466864 4.229430 0.000000 21 C 4.716404 3.035514 2.501033 3.718272 1.402027 22 C 5.970991 4.412335 3.771973 2.451970 2.423533 23 C 6.315794 5.208051 4.266587 1.429586 2.799850 24 C 5.529663 4.939865 3.758660 2.453699 2.423129 25 C 4.145990 3.757686 2.480725 3.720561 1.401786 26 C 3.850951 6.217771 5.724450 10.232832 6.719828 27 C 4.874325 7.224247 6.535108 10.465770 7.335577 28 C 6.135826 8.524604 7.894645 11.801777 8.721116 29 C 6.577980 8.974679 8.533204 12.849085 9.512231 30 C 5.862301 8.191415 7.934977 12.668701 9.052546 31 C 4.509284 6.818353 6.572989 11.427347 7.717155 32 H 6.665657 7.777508 6.864402 8.561017 6.900663 33 H 5.689227 7.582188 7.137620 11.109387 7.961866 34 H 2.466308 4.185103 3.161373 7.043904 3.747339 35 H 2.120395 4.265790 4.329860 9.786873 5.693306 36 H 3.493649 1.080806 2.212773 6.608627 2.938316 37 H 4.822193 2.751055 2.726216 4.586754 2.160747 38 H 6.863797 5.083475 4.650486 2.668515 3.409649 39 H 6.173932 5.879876 4.630968 2.671990 3.408920 40 H 3.759388 4.019638 2.676224 4.598527 2.149744 41 H 4.896179 7.126253 6.260689 9.699817 6.872838 42 H 7.646850 10.046795 9.614006 13.866405 10.585870 43 H 6.503991 8.747329 8.633440 13.561925 9.826670 44 H 3.391342 5.109545 4.976843 9.820162 6.082071 45 H 2.538230 3.849471 3.472168 8.062660 4.410920 46 H 2.756792 4.810356 4.181077 8.530131 5.062708 47 H 2.706663 4.538839 4.424703 9.429859 5.597981 48 H 3.435176 5.730037 5.403021 10.200849 6.510500 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789185 2.426618 1.401394 0.000000 25 C 2.415709 2.790532 2.412786 1.386545 0.000000 26 C 7.975749 9.012568 8.975187 7.880099 6.676770 27 C 8.646835 9.546760 9.309462 8.104350 7.031039 28 C 10.033273 10.932070 10.671208 9.446438 8.398972 29 C 10.788215 11.788137 11.655070 10.484785 9.354200 30 C 10.265609 11.367955 11.397979 10.319881 9.097614 31 C 8.907628 10.035827 10.126615 9.098316 7.842098 32 H 7.632491 8.048632 7.782639 7.054678 6.584703 33 H 8.966626 9.908544 9.954314 9.056109 8.021286 34 H 5.059474 5.944565 5.794272 4.689730 3.510436 35 H 6.794613 8.062122 8.387596 7.527765 6.153990 36 H 2.941588 4.260876 5.276104 5.281463 4.282542 37 H 1.085935 2.137066 3.392498 3.874792 3.403108 38 H 2.151539 1.085299 2.155801 3.407518 3.875757 39 H 3.874472 3.407836 2.155228 1.085322 2.151496 40 H 3.396149 3.875273 3.398777 2.147632 1.084787 41 H 8.200466 8.984188 8.615033 7.359287 6.389410 42 H 11.867380 12.855125 12.693380 11.503836 10.396269 43 H 10.993395 12.148604 12.262307 11.229980 9.974302 44 H 7.021852 8.176969 8.504041 7.746208 6.518971 45 H 5.322163 6.428234 6.752023 6.058446 4.873041 46 H 6.428542 7.406067 7.267862 6.096905 4.870134 47 H 6.816155 7.961986 8.090436 7.101610 5.791317 48 H 7.825406 8.917892 8.899398 7.772883 6.496268 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409854 1.387971 0.000000 29 C 2.824715 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396940 1.386205 32 H 5.572920 5.487784 6.306483 7.116682 7.183134 33 H 2.988508 3.374454 3.748092 3.805077 3.455687 34 H 3.193812 3.607850 4.995304 5.875791 5.633293 35 H 2.757697 4.046020 5.008505 5.057633 4.096646 36 H 7.271738 8.299424 9.595150 10.015071 9.187190 37 H 8.268271 9.080590 10.452762 11.092462 10.445172 38 H 9.985519 10.562456 11.948086 12.774929 12.310679 39 H 8.114702 8.154218 9.442309 10.573969 10.550853 40 H 5.871033 6.114261 7.460847 8.463178 8.295028 41 H 2.145098 1.082991 2.151095 3.407638 3.872057 42 H 3.909121 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873664 3.386644 2.167078 1.085048 44 H 2.710919 3.936953 4.860761 4.909786 3.989580 45 H 3.451555 4.468659 5.684562 6.098798 5.398973 46 H 3.328987 3.691342 4.799792 5.505360 5.269282 47 H 4.015068 4.758465 5.696285 6.020904 5.451606 48 H 2.668059 3.213916 3.982231 4.302683 3.905945 31 32 33 34 35 31 C 0.000000 32 H 6.464328 0.000000 33 H 3.022636 4.157394 0.000000 34 H 4.431333 4.801938 4.800408 0.000000 35 H 2.815359 7.095059 4.787561 3.515679 0.000000 36 H 7.816335 8.571881 8.516281 5.222174 5.213357 37 H 9.064839 8.089230 9.151556 5.583551 6.806535 38 H 10.964734 8.786300 10.747882 6.964121 8.935573 39 H 9.406270 7.121206 9.325405 4.987656 8.067787 40 H 7.096461 6.265543 7.438445 2.747785 5.605295 41 H 3.370410 5.086224 3.911568 3.164168 4.529846 42 H 3.392304 7.889733 4.567135 6.930097 6.068335 43 H 2.136293 7.999689 4.032790 6.554456 4.565474 44 H 2.767123 5.160235 2.733884 3.625128 2.602107 45 H 4.082659 4.580446 3.813388 2.538430 3.036715 46 H 4.264098 7.235147 6.099303 2.666812 3.062578 47 H 4.444724 8.479754 6.764783 3.925499 2.525984 48 H 3.092100 7.762725 5.617432 3.760443 2.483209 36 37 38 39 40 36 H 0.000000 37 H 2.332650 0.000000 38 H 4.731694 2.467853 0.000000 39 H 6.295140 4.960018 4.299972 0.000000 40 H 4.745587 4.296801 4.960518 2.483361 0.000000 41 H 8.201329 8.746018 10.020795 7.307376 5.431490 42 H 11.083621 12.177018 13.845998 11.551618 9.485977 43 H 9.693868 11.088858 13.060122 11.513421 9.212381 44 H 5.998336 7.016287 8.976470 8.275159 6.094042 45 H 4.750184 5.399832 7.237450 6.651818 4.588152 46 H 5.826627 6.875221 8.439655 6.315464 3.970098 47 H 5.438619 7.021291 8.906455 7.504925 5.102865 48 H 6.735008 8.116873 9.916561 8.028655 5.639806 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.422963 5.904508 4.471650 0.000000 45 H 4.544253 7.153545 6.046977 1.775769 0.000000 46 H 3.530041 6.472218 6.104415 4.763898 4.385058 47 H 4.926061 6.947680 6.033042 4.946491 4.831894 48 H 3.567821 5.210472 4.607247 4.432494 4.733966 46 47 48 46 H 0.000000 47 H 1.777602 0.000000 48 H 1.772237 1.774848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344593 0.0740483 0.0661407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8898083016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8354605230 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000548 0.000202 -0.000306 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156610 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004921 -0.000002611 -0.000031179 2 9 0.000001350 -0.000000455 -0.000004933 3 9 0.000006876 -0.000000981 -0.000004216 4 8 0.000004375 0.000005130 -0.000015968 5 7 -0.000004913 0.000019139 0.000013145 6 7 0.000001263 -0.000000502 -0.000008017 7 7 0.000006261 0.000002730 -0.000000063 8 7 -0.000005644 0.000011950 0.000003609 9 7 0.035462868 -0.020869104 0.031745073 10 6 -0.000003162 0.000000670 -0.000001176 11 6 -0.000000631 -0.000010493 -0.000001223 12 6 -0.000006772 -0.000014579 0.000000993 13 6 -0.000002346 -0.000023592 -0.000001112 14 6 0.000001447 -0.000012464 -0.000001084 15 6 -0.000003485 0.000000621 0.000000681 16 6 -0.000024026 0.000020037 0.000003581 17 6 0.000031551 0.000002997 -0.000001861 18 6 -0.000042736 -0.000001561 -0.000011793 19 6 -0.034506205 0.020312522 -0.030890973 20 6 0.000090137 -0.000050728 0.000085506 21 6 -0.000080027 0.000050374 -0.000153060 22 6 0.000460344 -0.000214750 -0.000206850 23 6 -0.001132259 0.000664699 -0.001017084 24 6 -0.000085520 -0.000005280 0.000546622 25 6 -0.000142660 0.000082085 -0.000051648 26 6 0.000013368 0.000028353 0.000012996 27 6 -0.000006921 -0.000011093 -0.000005966 28 6 -0.000006542 0.000001374 0.000003819 29 6 0.000000442 -0.000003280 -0.000001852 30 6 -0.000000653 -0.000000187 -0.000000089 31 6 0.000001867 0.000006405 0.000003850 32 1 -0.000001064 0.000001288 0.000001217 33 1 -0.000002984 0.000004596 0.000004406 34 1 -0.000005498 -0.000003515 0.000015339 35 1 0.000006930 0.000004863 -0.000006420 36 1 0.000002806 -0.000001770 -0.000004187 37 1 -0.000014239 0.000005354 -0.000014256 38 1 -0.000012476 -0.000000109 0.000018001 39 1 0.000015292 -0.000002835 -0.000013610 40 1 -0.000014648 0.000006282 -0.000006483 41 1 -0.000000118 0.000000443 0.000001807 42 1 0.000001100 0.000001000 0.000000168 43 1 0.000000360 0.000000096 -0.000000266 44 1 -0.000001027 -0.000002269 -0.000001567 45 1 -0.000000071 0.000000237 -0.000000775 46 1 0.000000440 -0.000000842 0.000001268 47 1 0.000000483 0.000001413 -0.000000531 48 1 0.000001990 -0.000001657 -0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.035462868 RMS 0.006044895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970154 RMS 0.003224486 Search for a local minimum. Step number 78 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313723 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46128 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95494 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89660 -0.00000 0.00000 -0.00000 -0.00000 2.89660 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86080 -0.00001 0.00000 -0.00001 -0.00001 1.86079 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26122 -0.00000 0.00000 -0.00000 -0.00000 2.26122 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96349 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92147 0.00000 0.00000 0.00000 0.00000 1.92147 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A25 1.89895 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A26 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91471 -0.00001 0.00000 -0.00001 -0.00001 1.91471 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A31 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93361 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11219 -0.00001 0.00000 -0.00001 -0.00001 2.11218 A44 2.24371 -0.00001 0.00000 -0.00001 -0.00001 2.24370 A45 1.99059 -0.00002 0.00000 -0.00002 -0.00002 1.99057 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20931 0.00001 0.00000 0.00001 0.00001 2.20932 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08913 A50 2.07675 -0.00009 0.00000 -0.00009 -0.00009 2.07666 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A53 2.08022 0.00003 0.00000 0.00003 0.00003 2.08025 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10641 A64 2.07889 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09783 0.00003 0.00000 0.00003 0.00003 2.09786 A66 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D2 -3.13961 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D3 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10413 -0.00000 0.00000 -0.00000 -0.00000 -3.10413 D5 1.19146 -0.00000 0.00000 -0.00000 -0.00000 1.19145 D6 -0.92657 0.00000 0.00000 0.00000 0.00000 -0.92657 D7 -3.03023 -0.00000 0.00000 -0.00000 -0.00000 -3.03023 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04855 -0.00000 0.00000 -0.00000 -0.00000 3.04855 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12927 0.00000 0.00000 0.00000 0.00000 3.12927 D12 -3.03876 0.00000 0.00000 0.00000 0.00000 -3.03875 D13 0.10557 0.00001 0.00000 0.00001 0.00001 0.10558 D14 -1.58857 0.00001 0.00000 0.00001 0.00001 -1.58856 D15 2.55441 0.00001 0.00000 0.00001 0.00001 2.55441 D16 0.50216 0.00001 0.00000 0.00001 0.00001 0.50216 D17 1.42438 0.00000 0.00000 0.00000 0.00000 1.42438 D18 -0.71583 0.00000 0.00000 0.00000 0.00000 -0.71583 D19 -2.76808 0.00000 0.00000 0.00000 0.00000 -2.76808 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D26 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D27 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14096 0.00001 0.00000 0.00001 0.00001 -3.14095 D30 0.88121 0.00001 0.00000 0.00001 0.00001 0.88121 D31 3.00764 0.00000 0.00000 0.00000 0.00000 3.00764 D32 -1.16148 0.00001 0.00000 0.00001 0.00001 -1.16148 D33 3.01118 0.00000 0.00000 0.00000 0.00000 3.01118 D34 -1.14558 -0.00000 0.00000 -0.00000 -0.00000 -1.14558 D35 0.96848 0.00000 0.00000 0.00000 0.00000 0.96849 D36 -1.17289 0.00000 0.00000 0.00000 0.00000 -1.17289 D37 0.95354 -0.00000 0.00000 -0.00000 -0.00000 0.95354 D38 3.06760 0.00000 0.00000 0.00000 0.00000 3.06760 D39 -1.02056 0.00000 0.00000 0.00000 0.00000 -1.02056 D40 1.09886 0.00000 0.00000 0.00000 0.00000 1.09887 D41 -3.11913 0.00000 0.00000 0.00000 0.00000 -3.11912 D42 3.14064 0.00000 0.00000 0.00000 0.00000 3.14065 D43 -1.02311 0.00001 0.00000 0.00000 0.00000 -1.02311 D44 1.04208 0.00001 0.00000 0.00001 0.00001 1.04208 D45 1.04570 0.00000 0.00000 0.00000 0.00000 1.04571 D46 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11805 D47 -1.05286 0.00001 0.00000 0.00000 0.00000 -1.05286 D48 -0.05011 0.00001 0.00000 0.00001 0.00001 -0.05010 D49 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D50 2.02602 0.00001 0.00000 0.00001 0.00001 2.02603 D51 -1.06813 0.00001 0.00000 0.00001 0.00001 -1.06812 D52 -2.15276 0.00001 0.00000 0.00001 0.00001 -2.15274 D53 1.03628 0.00001 0.00000 0.00001 0.00001 1.03629 D54 0.99789 -0.00000 0.00000 -0.00000 -0.00000 0.99789 D55 3.09714 -0.00000 0.00000 -0.00000 -0.00000 3.09713 D56 -1.08709 -0.00000 0.00000 -0.00000 -0.00000 -1.08709 D57 -1.12095 0.00001 0.00000 0.00001 0.00001 -1.12094 D58 0.97830 0.00000 0.00000 0.00000 0.00000 0.97830 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10024 -0.00000 0.00000 -0.00000 -0.00000 -1.10024 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33396 0.00002 0.00000 0.00002 0.00002 2.33397 D64 -0.80446 0.00001 0.00000 0.00001 0.00001 -0.80445 D65 -1.81758 0.00001 0.00000 0.00001 0.00001 -1.81756 D66 1.32719 0.00001 0.00000 0.00001 0.00001 1.32720 D67 0.27143 0.00001 0.00000 0.00001 0.00001 0.27144 D68 -2.86699 0.00001 0.00000 0.00001 0.00001 -2.86698 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14146 -0.00001 0.00000 -0.00001 -0.00001 -3.14147 D71 3.09549 0.00000 0.00000 0.00000 0.00000 3.09550 D72 -0.03160 -0.00000 0.00000 -0.00000 -0.00000 -0.03160 D73 2.84469 0.00001 0.00000 0.00000 0.00000 2.84469 D74 -0.29654 0.00001 0.00000 0.00001 0.00001 -0.29654 D75 -0.31210 0.00001 0.00000 0.00001 0.00001 -0.31209 D76 2.82986 0.00002 0.00000 0.00001 0.00001 2.82987 D77 3.12822 0.00000 0.00000 0.00000 0.00000 3.12822 D78 -0.03744 0.00001 0.00000 0.00000 0.00000 -0.03744 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10379 0.00000 0.00000 0.00000 0.00000 3.10379 D81 -3.13155 -0.00001 0.00000 -0.00001 -0.00001 -3.13156 D82 0.00358 -0.00000 0.00000 -0.00000 -0.00000 0.00358 D83 0.01040 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14134 -0.00000 0.00000 -0.00000 -0.00000 3.14133 D90 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D91 0.01097 -0.00000 0.00000 -0.00000 -0.00000 0.01097 D92 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12716 D93 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D98 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D99 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09739 -0.00001 0.00000 -0.00001 -0.00001 -3.09740 D102 0.02940 -0.00000 0.00000 -0.00000 -0.00000 0.02940 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12593 0.00000 0.00000 0.00000 0.00000 3.12594 D105 -0.03534 0.00000 0.00000 0.00000 0.00000 -0.03534 D106 3.09451 0.00001 0.00000 0.00001 0.00001 3.09452 D107 -3.13079 -0.00000 0.00000 -0.00000 -0.00000 -3.13079 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12434 -0.00000 0.00000 -0.00000 -0.00000 -3.12434 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 -0.00141 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D121 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D122 0.00134 0.00000 0.00000 0.00000 0.00000 0.00135 D123 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.067410D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996857 7.965316 6.677836 2 9 0 -2.064962 10.761558 2.810071 3 9 0 2.431336 9.546145 0.021489 4 8 0 1.047361 8.400902 4.457137 5 7 0 1.086733 11.118119 5.116847 6 7 0 2.048647 10.818525 6.013462 7 7 0 2.792903 12.359164 4.528991 8 7 0 -0.522380 7.364511 6.468762 9 7 0 3.815316 4.326044 11.957298 10 6 0 3.045496 11.590713 5.619649 11 6 0 1.551643 12.027106 4.236510 12 6 0 -0.157886 10.397531 5.118106 13 6 0 -0.094062 9.162421 4.175703 14 6 0 -1.385856 8.298728 4.350080 15 6 0 -1.352745 7.072260 3.431273 16 6 0 -1.511316 7.858548 5.780060 17 6 0 -2.201799 7.298827 8.045427 18 6 0 -0.884559 7.048447 7.757665 19 6 0 3.017919 4.795479 11.243292 20 6 0 0.116458 6.480731 8.667307 21 6 0 -0.083375 6.468815 10.054894 22 6 0 0.862852 5.915331 10.902626 23 6 0 2.038938 5.367309 10.371307 24 6 0 2.253983 5.385114 8.986829 25 6 0 1.299248 5.937765 8.146729 26 6 0 0.035810 9.647190 2.740825 27 6 0 1.181694 9.353778 2.002375 28 6 0 1.319380 9.842564 0.710634 29 6 0 0.345705 10.629806 0.110719 30 6 0 -0.802588 10.930217 0.837467 31 6 0 -0.937033 10.438311 2.126466 32 1 0 3.990189 11.604351 6.145195 33 1 0 0.956476 12.408366 3.418647 34 1 0 0.910583 8.009167 5.339309 35 1 0 -2.250828 8.919851 4.099929 36 1 0 -2.739670 7.104558 8.962536 37 1 0 -0.977223 6.916422 10.479095 38 1 0 0.707190 5.911174 11.976706 39 1 0 3.167761 4.963315 8.580579 40 1 0 1.457663 5.949236 7.073630 41 1 0 1.964889 8.755046 2.450701 42 1 0 0.490625 10.996504 -0.899744 43 1 0 -1.596159 11.540867 0.419519 44 1 0 -0.968181 11.065872 4.821314 45 1 0 -0.326800 10.073270 6.146730 46 1 0 -0.458994 6.479616 3.637382 47 1 0 -2.235586 6.446449 3.587471 48 1 0 -1.327298 7.381673 2.383121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862818 0.000000 3 F 8.733342 5.428638 0.000000 4 O 4.634322 4.239349 4.785598 0.000000 5 N 5.390042 3.921930 5.499249 2.796432 0.000000 6 N 5.834321 5.214090 6.137520 3.044605 1.348685 7 N 7.579232 5.394987 5.325541 4.326652 2.190157 8 N 2.554939 5.225467 7.419656 2.754057 4.301917 9 N 9.355358 12.635872 13.100702 8.973207 10.018443 10 C 7.125538 5.890502 5.991398 3.939399 2.076755 11 C 6.568642 4.088542 4.969450 3.667742 1.348107 12 C 4.050702 3.016037 5.779657 2.424052 1.438167 13 C 4.014965 2.882123 4.876718 1.400701 2.470786 14 C 2.850427 2.983009 5.904549 2.437713 3.827609 15 C 3.747109 3.808420 5.662685 2.928856 5.016092 16 C 1.739032 4.189848 7.180086 2.931058 4.220724 17 C 1.716575 6.278390 9.534147 4.964618 5.829066 18 C 2.543322 6.297558 8.779640 4.056468 5.236615 19 C 8.189554 11.512992 12.200072 7.933099 9.013244 20 C 3.981799 7.575704 9.460739 4.720081 5.920520 21 C 4.704511 8.651115 10.791800 6.028798 6.882549 22 C 6.078540 9.876612 11.577655 6.910603 7.784238 23 C 6.763919 10.154418 11.168500 6.720366 7.847793 24 C 6.289691 9.258065 9.885493 5.573959 7.014740 25 C 4.972437 7.941461 8.962229 4.443375 6.005115 26 C 5.246506 2.379045 3.625403 2.349935 2.985557 27 C 6.422465 3.629737 2.350004 2.636641 3.580762 28 C 7.600097 4.087292 1.341354 4.023515 4.593026 29 C 7.835767 3.621487 2.352050 4.934743 5.084181 30 C 6.907630 2.348020 3.611058 4.787667 4.681659 31 C 5.574364 1.357949 4.070970 3.677075 3.674254 32 H 7.895891 6.964065 6.645752 4.666032 3.118330 33 H 6.781729 3.494486 4.680620 4.140831 2.136723 34 H 4.130577 4.777716 5.740576 0.974881 3.121875 35 H 2.848385 2.256140 6.240880 3.357820 4.123810 36 H 2.454976 7.188999 10.613340 6.026669 6.748285 37 H 4.430426 8.647669 11.309078 6.524308 7.118137 38 H 6.783619 10.734908 12.613997 7.928328 8.620556 39 H 7.115825 9.710807 9.736667 5.771990 7.362726 40 H 4.905505 7.331116 7.976120 3.609023 5.539308 41 H 6.565917 4.516075 2.597014 2.234516 3.669279 42 H 8.875266 4.510980 2.592020 5.978568 6.047272 43 H 7.342551 2.557702 4.511990 5.757599 5.426004 44 H 4.144351 2.310981 6.074916 3.361116 2.076714 45 H 3.443072 3.824688 6.738231 2.745880 2.037264 46 H 4.229943 4.647430 5.552683 2.575354 5.108209 47 H 3.526592 4.387895 6.641122 3.918411 5.933067 48 H 4.644635 3.485693 4.938580 3.313514 5.221286 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329860 6.300823 0.000000 9 N 8.977895 10.988907 7.627051 0.000000 10 C 1.321011 1.357887 5.595669 9.671288 0.000000 11 C 2.205728 1.317776 5.569947 11.137375 2.082093 12 C 2.418199 3.591965 3.340111 9.971150 3.454980 13 C 3.272803 4.321869 2.945175 9.961274 4.223554 14 C 4.572966 5.829337 2.471268 10.035146 5.664437 15 C 5.680816 6.807550 3.162477 10.341356 6.674573 16 C 4.635652 6.351930 1.302451 8.888749 5.892310 17 C 5.880769 7.932174 2.304481 7.768258 7.199916 18 C 5.085217 7.221619 1.375624 6.865654 6.375627 19 C 8.035402 10.116412 6.475321 1.168766 8.820505 20 C 5.439918 7.671049 2.454135 5.398913 6.631696 21 C 6.308618 8.573494 3.722276 4.838428 7.462913 22 C 7.025052 9.266678 4.866019 3.514997 8.055044 23 C 6.979016 9.142601 5.077305 2.599061 7.894438 24 C 6.197179 8.294585 4.238734 3.518959 7.104495 25 C 5.379056 7.520200 2.858235 4.842383 6.433610 26 C 4.016676 4.260740 4.406780 11.293477 4.595990 27 C 4.357282 4.244070 5.177805 11.459256 4.643523 28 C 5.440985 4.804622 6.533672 12.772985 5.489439 29 C 6.146381 5.338594 7.200030 13.860629 6.209713 30 C 5.910409 5.347597 6.671151 13.732835 6.173595 31 C 4.916053 4.834690 5.336264 12.513587 5.421337 32 H 2.098681 2.148337 6.200340 9.315840 1.081124 33 H 3.233186 2.146566 6.077062 12.099811 3.142765 34 H 3.105184 4.808557 1.935104 8.111759 4.178985 35 H 5.074648 6.119819 3.319334 10.937979 6.123243 36 H 6.739330 8.824771 3.347067 7.723767 8.047896 37 H 6.657640 8.901743 4.060842 5.644782 7.851463 38 H 7.838487 10.069521 5.827648 3.489048 8.839514 39 H 6.490454 8.441237 4.882894 3.496808 7.259783 40 H 5.018286 7.024617 2.507876 5.660697 6.038339 41 H 4.118037 4.242000 4.925943 10.649672 4.387590 42 H 7.088830 6.052147 8.277223 14.861093 7.027299 43 H 6.715548 6.068051 7.428882 14.644387 6.970567 44 H 3.253252 3.987959 4.075892 10.919221 4.125822 45 H 2.493173 4.192248 2.734836 9.162446 3.735349 46 H 5.546183 6.777823 2.967115 9.598364 6.506470 47 H 6.584461 7.818718 3.475594 10.543411 7.647419 48 H 6.032274 6.808541 4.164210 11.289295 6.878405 11 12 13 14 15 11 C 0.000000 12 C 2.520955 0.000000 13 C 3.304310 1.554893 0.000000 14 C 4.747904 2.550048 1.563682 0.000000 15 C 5.799515 3.915421 2.550927 1.532817 0.000000 16 C 5.398253 2.952353 2.506522 1.501447 2.481974 17 C 7.138122 4.727447 4.784380 3.914225 4.697089 18 C 6.566632 4.325702 4.233701 3.664170 4.351716 19 C 10.175528 8.887442 8.871607 8.898447 9.236562 20 C 7.242513 5.292771 5.235483 4.919401 5.470331 21 C 8.211058 6.309695 6.466878 6.131064 6.771101 22 C 9.070024 7.388688 7.530655 7.326195 7.878355 23 C 9.067860 7.597716 7.572190 7.521809 7.910401 24 C 8.196027 6.775578 6.551969 6.575486 6.835141 25 C 7.241104 5.584381 5.301770 5.215215 5.527718 26 C 3.193560 2.500399 1.520113 2.535583 3.005838 27 C 3.503556 3.548475 2.527356 3.635541 3.697358 28 C 4.154272 4.681465 3.803567 4.790334 4.713461 29 C 4.519833 5.038003 4.344043 5.138522 5.154313 30 C 4.277740 4.361566 3.843297 4.427570 4.681274 31 C 3.629058 3.091705 2.556925 3.118286 3.633955 32 H 3.125429 4.440479 5.150051 6.561359 7.513466 33 H 1.080963 2.858919 3.494699 4.821121 5.814352 34 H 4.215562 2.625803 1.921793 2.517152 3.105004 35 H 4.912481 2.756923 2.171686 1.093867 2.160381 36 H 8.061152 5.682335 5.843613 4.953141 5.702585 37 H 8.454828 6.444350 6.749609 6.296235 7.059539 38 H 9.900927 8.241126 8.489302 8.261155 8.866560 39 H 8.448664 7.251162 6.904702 7.053902 7.169238 40 H 6.708098 5.120684 4.596780 4.585132 4.735646 41 H 3.750501 3.784042 2.716775 3.878577 3.847075 42 H 5.344998 6.082256 5.428248 6.193530 6.128246 43 H 4.971369 5.045053 4.692784 5.099510 5.394289 44 H 2.759616 1.091487 2.191808 2.837886 4.246061 45 H 3.315866 1.091671 2.183749 2.738348 4.175204 46 H 5.930958 4.199199 2.760509 2.162448 1.092016 47 H 6.775550 4.719187 3.508367 2.175903 1.093364 48 H 5.770910 4.235925 2.811634 2.171024 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433504 0.000000 18 C 2.227108 1.371357 0.000000 19 C 7.729377 6.613513 5.696911 0.000000 20 C 3.589460 2.535810 1.466896 4.230159 0.000000 21 C 4.716416 3.035556 2.501026 3.718920 1.401954 22 C 5.971051 4.412453 3.772026 2.452434 2.423517 23 C 6.315863 5.208102 4.266636 1.430298 2.799866 24 C 5.529803 4.939892 3.758718 2.454158 2.423114 25 C 4.146058 3.757670 2.480725 3.721203 1.401715 26 C 3.850946 6.217757 5.724441 10.233475 6.719833 27 C 4.874312 7.224218 6.535084 10.466344 7.335560 28 C 6.135817 8.524582 7.894624 11.802330 8.721100 29 C 6.577980 8.974674 8.533198 12.849680 9.512233 30 C 5.862309 8.191426 7.934986 12.669351 9.052566 31 C 4.509293 6.818363 6.573000 11.428022 7.717180 32 H 6.665652 7.777476 6.864364 8.561346 6.900603 33 H 5.689210 7.582162 7.137592 11.109934 7.961841 34 H 2.466281 4.185042 3.161323 7.044548 3.747308 35 H 2.120396 4.265802 4.329881 9.787633 5.693354 36 H 3.493639 1.080803 2.212759 6.609352 2.938332 37 H 4.822218 2.751102 2.726206 4.587326 2.160681 38 H 6.863852 5.083577 4.650522 2.668734 3.409616 39 H 6.174062 5.879896 4.631010 2.672201 3.408888 40 H 3.759473 4.019633 2.676224 4.599091 2.149680 41 H 4.896156 7.126207 6.260647 9.700345 6.872801 42 H 7.646850 10.046792 9.614001 13.866983 10.585871 43 H 6.504004 8.747352 8.633459 13.562597 9.826701 44 H 3.391329 5.109534 4.976832 9.820826 6.082074 45 H 2.538211 3.849442 3.472141 8.063322 4.410910 46 H 2.756793 4.810336 4.181077 8.530833 5.062735 47 H 2.706666 4.538839 4.424726 9.430621 5.598037 48 H 3.435180 5.730036 5.403034 10.201565 6.510539 21 22 23 24 25 21 C 0.000000 22 C 1.385763 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788980 2.426242 1.401192 0.000000 25 C 2.415524 2.790325 2.412739 1.386618 0.000000 26 C 7.975706 9.012534 8.975196 7.880238 6.676818 27 C 8.646761 9.546677 9.309448 8.104486 7.031077 28 C 10.033201 10.931985 10.671189 9.446574 8.399010 29 C 10.788168 11.788086 11.655066 10.484925 9.354247 30 C 10.265590 11.367946 11.397996 10.320024 9.097670 31 C 8.907614 10.035831 10.126641 9.098459 7.842157 32 H 7.632392 8.048499 7.782551 7.054658 6.584642 33 H 8.966567 9.908492 9.954279 9.056171 8.021279 34 H 5.059385 5.944487 5.794273 4.689859 3.510466 35 H 6.794633 8.062185 8.387659 7.527913 6.154060 36 H 2.941653 4.261031 5.276151 5.281444 4.282500 37 H 1.085939 2.137157 3.392432 3.874590 3.402943 38 H 2.151584 1.085309 2.155608 3.407150 3.875560 39 H 3.874276 3.407468 2.155031 1.085331 2.151539 40 H 3.395983 3.875069 3.398705 2.147718 1.084789 41 H 8.200366 8.984070 8.615001 7.359415 6.389436 42 H 11.867330 12.855069 12.693372 11.503975 10.396315 43 H 10.993393 12.148619 12.262334 11.230124 9.974363 44 H 7.021836 8.176987 8.504046 7.746281 6.518980 45 H 5.322133 6.428241 6.752025 6.058499 4.873031 46 H 6.428505 7.406043 7.267918 6.097111 4.870239 47 H 6.816163 7.962029 8.090521 7.101812 5.791428 48 H 7.825392 8.917897 8.899456 7.773080 6.496367 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824717 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.572910 5.487776 6.306470 7.116664 7.183115 33 H 2.988505 3.374472 3.748116 3.805090 3.455680 34 H 3.193817 3.607854 4.995308 5.875797 5.633300 35 H 2.757698 4.046015 5.008504 5.057640 4.096661 36 H 7.271723 8.299394 9.595127 10.015068 9.187203 37 H 8.268261 9.080551 10.452728 11.092456 10.445192 38 H 9.985493 10.562384 11.948012 12.774890 12.310681 39 H 8.114834 8.154348 9.442438 10.574103 10.550989 40 H 5.871092 6.114302 7.460888 8.463233 8.295097 41 H 2.145096 1.082991 2.151095 3.407638 3.872056 42 H 3.909123 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386643 2.167078 1.085048 44 H 2.710921 3.936959 4.860773 4.909802 3.989594 45 H 3.451553 4.468658 5.684565 6.098805 5.398982 46 H 3.328989 3.691329 4.799780 5.505358 5.269291 47 H 4.015070 4.758454 5.696277 6.020908 5.451621 48 H 2.668067 3.213908 3.982224 4.302687 3.905961 31 32 33 34 35 31 C 0.000000 32 H 6.464313 0.000000 33 H 3.022619 4.157393 0.000000 34 H 4.431341 4.801956 4.800417 0.000000 35 H 2.815374 7.095065 4.787555 3.515669 0.000000 36 H 7.816345 8.571847 8.516254 5.222111 5.213367 37 H 9.064862 8.089163 9.151533 5.583484 6.806581 38 H 10.964746 8.786175 10.747838 6.964049 8.935637 39 H 9.406406 7.121155 9.325454 4.987774 8.067930 40 H 7.096533 6.265462 7.438444 2.747813 5.605386 41 H 3.370409 5.086223 3.911593 3.164168 4.529832 42 H 3.392305 7.889714 4.567151 6.930103 6.068343 43 H 2.136293 7.999668 4.032775 6.554464 4.565494 44 H 2.767130 5.160238 2.733875 3.625124 2.602111 45 H 4.082666 4.580460 3.813385 2.538419 3.036717 46 H 4.264112 7.235141 6.099301 2.666800 3.062575 47 H 4.444742 8.479751 6.764777 3.925481 2.525977 48 H 3.092121 7.762724 5.617435 3.760440 2.483209 36 37 38 39 40 36 H 0.000000 37 H 2.332716 0.000000 38 H 4.731831 2.467916 0.000000 39 H 6.295122 4.959827 4.299596 0.000000 40 H 4.745561 4.296663 4.960324 2.483419 0.000000 41 H 8.201280 8.745952 10.020688 7.307499 5.431512 42 H 11.083619 12.177011 13.845954 11.551751 9.486030 43 H 9.693895 11.088897 13.060147 11.513559 9.212457 44 H 5.998325 7.016302 8.976492 8.275222 6.094063 45 H 4.750153 5.399826 7.237458 6.651859 4.588149 46 H 5.826603 6.875202 8.439635 6.315672 3.970224 47 H 5.438616 7.021313 8.906498 7.505130 5.103000 48 H 6.735005 8.116883 9.916571 8.028854 5.639925 41 42 43 44 45 41 H 0.000000 42 H 4.292209 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.422965 5.904526 4.471664 0.000000 45 H 4.544248 7.153554 6.046988 1.775769 0.000000 46 H 3.530015 6.472214 6.104429 4.763896 4.385049 47 H 4.926038 6.947684 6.033065 4.946488 4.831884 48 H 3.567803 5.210475 4.607268 4.432501 4.733967 46 47 48 46 H 0.000000 47 H 1.777602 0.000000 48 H 1.772238 1.774848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343126 0.0739944 0.0660879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0039539709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9495871482 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000248 0.000368 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245564 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003678 -0.000018340 0.000001897 2 9 -0.000001512 -0.000002346 0.000000031 3 9 -0.000000988 0.000000700 0.000001514 4 8 -0.000000300 -0.000005310 -0.000001771 5 7 -0.000011907 0.000016540 0.000012048 6 7 0.000002408 -0.000005278 -0.000003107 7 7 -0.000002259 -0.000001343 -0.000000354 8 7 0.000002160 -0.000000954 -0.000000754 9 7 -0.009852497 0.005799524 -0.008819817 10 6 -0.000000294 0.000000204 0.000001152 11 6 0.000003076 -0.000004833 -0.000005378 12 6 -0.000000521 -0.000010617 -0.000000837 13 6 0.000002279 -0.000014058 -0.000003448 14 6 -0.000000203 -0.000008973 -0.000003718 15 6 -0.000005362 -0.000004940 0.000003747 16 6 0.000007832 0.000011479 0.000004072 17 6 -0.000003722 0.000015338 0.000005267 18 6 0.000010438 -0.000014400 -0.000003939 19 6 0.009587161 -0.005640935 0.008584007 20 6 -0.000028657 0.000012614 -0.000021636 21 6 0.000018287 -0.000021861 0.000041112 22 6 -0.000127710 0.000061834 0.000057593 23 6 0.000313862 -0.000185758 0.000282811 24 6 0.000024879 0.000003723 -0.000151399 25 6 0.000044622 -0.000011865 0.000015534 26 6 0.000010127 0.000027677 0.000009713 27 6 -0.000005619 -0.000013051 -0.000004381 28 6 0.000002162 -0.000000633 -0.000001052 29 6 -0.000001436 -0.000002623 -0.000001034 30 6 0.000000393 -0.000000675 -0.000000422 31 6 0.000004457 0.000006126 0.000002006 32 1 -0.000001300 0.000001263 0.000001303 33 1 -0.000002801 0.000005184 0.000004131 34 1 0.000003633 0.000007304 -0.000001196 35 1 0.000006384 0.000006324 -0.000006156 36 1 -0.000001832 -0.000000357 -0.000000197 37 1 0.000001854 -0.000005189 0.000003663 38 1 0.000000590 -0.000003834 -0.000005414 39 1 -0.000002941 0.000003502 0.000004437 40 1 0.000004448 -0.000002816 0.000002030 41 1 0.000000924 0.000000869 0.000000155 42 1 0.000001089 0.000000940 0.000000482 43 1 0.000000544 0.000000046 -0.000000113 44 1 -0.000001736 -0.000002648 -0.000001982 45 1 0.000001108 0.000003216 0.000001446 46 1 0.000000596 -0.000000705 0.000000058 47 1 0.000000227 -0.000000043 -0.000002428 48 1 0.000001736 -0.000000021 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.009852497 RMS 0.001679502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439243 RMS 0.000895889 Search for a local minimum. Step number 79 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314147 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95494 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89660 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86079 -0.00000 0.00000 -0.00000 -0.00000 1.86079 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26122 0.00000 0.00000 0.00000 0.00000 2.26122 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96349 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93056 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92147 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A25 1.89895 0.00000 0.00000 0.00001 0.00001 1.89896 A26 1.93049 -0.00000 0.00000 -0.00001 -0.00001 1.93048 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91471 0.00000 0.00000 0.00001 0.00001 1.91472 A29 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91571 -0.00000 0.00000 -0.00001 -0.00001 1.91570 A31 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89462 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93361 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A44 2.24370 0.00000 0.00000 0.00001 0.00001 2.24371 A45 1.99057 0.00001 0.00000 0.00002 0.00002 1.99059 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20932 -0.00000 0.00000 -0.00001 -0.00001 2.20932 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08913 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07666 0.00002 0.00000 0.00008 0.00008 2.07675 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09491 0.00000 0.00000 0.00001 0.00001 2.09492 A53 2.08025 -0.00001 0.00000 -0.00003 -0.00003 2.08022 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10641 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 A65 2.09786 -0.00001 0.00000 -0.00003 -0.00003 2.09783 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00090 D2 -3.13962 -0.00000 0.00000 -0.00001 -0.00001 -3.13963 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D4 -3.10413 -0.00000 0.00000 -0.00001 -0.00001 -3.10414 D5 1.19145 -0.00000 0.00000 -0.00001 -0.00001 1.19144 D6 -0.92657 -0.00001 0.00000 -0.00002 -0.00002 -0.92659 D7 -3.03023 -0.00000 0.00000 -0.00001 -0.00001 -3.03024 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01224 D9 3.04855 -0.00000 0.00000 -0.00001 -0.00001 3.04853 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12927 0.00000 0.00000 0.00001 0.00001 3.12928 D12 -3.03875 0.00000 0.00000 0.00002 0.00002 -3.03874 D13 0.10558 0.00001 0.00000 0.00002 0.00002 0.10560 D14 -1.58856 0.00001 0.00000 0.00002 0.00002 -1.58854 D15 2.55441 0.00001 0.00000 0.00002 0.00002 2.55443 D16 0.50216 0.00001 0.00000 0.00002 0.00002 0.50218 D17 1.42438 0.00000 0.00000 0.00000 0.00000 1.42439 D18 -0.71583 0.00000 0.00000 0.00000 0.00000 -0.71582 D19 -2.76808 0.00000 0.00000 0.00000 0.00000 -2.76807 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13406 -0.00000 0.00000 -0.00001 -0.00001 -3.13407 D26 -0.00705 -0.00000 0.00000 -0.00001 -0.00001 -0.00705 D27 3.13165 0.00000 0.00000 0.00001 0.00001 3.13166 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14095 0.00001 0.00000 0.00002 0.00002 -3.14093 D30 0.88121 0.00000 0.00000 0.00000 0.00000 0.88122 D31 3.00764 0.00000 0.00000 0.00001 0.00001 3.00765 D32 -1.16148 0.00000 0.00000 0.00000 0.00000 -1.16148 D33 3.01118 0.00000 0.00000 0.00001 0.00001 3.01118 D34 -1.14558 0.00000 0.00000 0.00001 0.00001 -1.14557 D35 0.96849 0.00000 0.00000 0.00000 0.00000 0.96849 D36 -1.17289 0.00000 0.00000 0.00001 0.00001 -1.17288 D37 0.95354 0.00000 0.00000 0.00001 0.00001 0.95355 D38 3.06760 0.00000 0.00000 0.00000 0.00000 3.06761 D39 -1.02056 0.00001 0.00000 0.00002 0.00002 -1.02054 D40 1.09887 0.00000 0.00000 0.00002 0.00002 1.09888 D41 -3.11912 0.00001 0.00000 0.00002 0.00002 -3.11910 D42 3.14065 0.00001 0.00000 0.00002 0.00002 3.14067 D43 -1.02311 0.00000 0.00000 0.00002 0.00002 -1.02309 D44 1.04208 0.00001 0.00000 0.00002 0.00002 1.04211 D45 1.04571 0.00000 0.00000 0.00002 0.00002 1.04572 D46 -3.11805 0.00000 0.00000 0.00001 0.00001 -3.11804 D47 -1.05286 0.00001 0.00000 0.00002 0.00002 -1.05284 D48 -0.05010 0.00001 0.00000 0.00004 0.00004 -0.05005 D49 3.13894 0.00000 0.00000 0.00002 0.00002 3.13895 D50 2.02603 0.00001 0.00000 0.00004 0.00004 2.02607 D51 -1.06812 0.00000 0.00000 0.00002 0.00002 -1.06811 D52 -2.15274 0.00001 0.00000 0.00004 0.00004 -2.15270 D53 1.03629 0.00001 0.00000 0.00002 0.00002 1.03631 D54 0.99789 0.00000 0.00000 0.00001 0.00001 0.99790 D55 3.09713 0.00000 0.00000 0.00001 0.00001 3.09714 D56 -1.08709 0.00000 0.00000 0.00001 0.00001 -1.08708 D57 -1.12094 -0.00000 0.00000 -0.00000 -0.00000 -1.12094 D58 0.97830 -0.00000 0.00000 -0.00000 -0.00000 0.97830 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10024 0.00000 0.00000 0.00000 0.00000 -1.10024 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33397 0.00001 0.00000 0.00005 0.00005 2.33402 D64 -0.80445 0.00001 0.00000 0.00003 0.00003 -0.80442 D65 -1.81756 0.00002 0.00000 0.00005 0.00005 -1.81751 D66 1.32720 0.00001 0.00000 0.00004 0.00004 1.32723 D67 0.27144 0.00001 0.00000 0.00005 0.00005 0.27149 D68 -2.86698 0.00001 0.00000 0.00003 0.00003 -2.86695 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14147 -0.00000 0.00000 -0.00002 -0.00002 -3.14148 D71 3.09550 0.00000 0.00000 0.00001 0.00001 3.09550 D72 -0.03160 -0.00000 0.00000 -0.00001 -0.00001 -0.03161 D73 2.84469 0.00001 0.00000 0.00004 0.00004 2.84473 D74 -0.29654 0.00002 0.00000 0.00005 0.00005 -0.29648 D75 -0.31209 0.00002 0.00000 0.00006 0.00006 -0.31203 D76 2.82987 0.00002 0.00000 0.00007 0.00007 2.82994 D77 3.12822 0.00000 0.00000 0.00001 0.00001 3.12823 D78 -0.03744 0.00000 0.00000 0.00001 0.00001 -0.03743 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10379 0.00000 0.00000 0.00000 0.00000 3.10379 D81 -3.13156 -0.00001 0.00000 -0.00002 -0.00002 -3.13157 D82 0.00358 -0.00000 0.00000 -0.00001 -0.00001 0.00357 D83 0.01039 -0.00000 0.00000 -0.00001 -0.00001 0.01039 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13725 0.00000 0.00000 0.00000 0.00000 3.13726 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14133 -0.00000 0.00000 -0.00001 -0.00001 3.14132 D90 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D91 0.01097 -0.00000 0.00000 -0.00001 -0.00001 0.01096 D92 -3.12716 -0.00000 0.00000 -0.00000 -0.00000 -3.12717 D93 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D98 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D99 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09740 -0.00001 0.00000 -0.00002 -0.00002 -3.09742 D102 0.02940 -0.00000 0.00000 -0.00002 -0.00002 0.02938 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12594 0.00000 0.00000 0.00001 0.00001 3.12594 D105 -0.03534 0.00000 0.00000 0.00001 0.00001 -0.03532 D106 3.09452 0.00001 0.00000 0.00002 0.00002 3.09454 D107 -3.13079 -0.00000 0.00000 -0.00001 -0.00001 -3.13080 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14141 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00228 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12434 -0.00000 0.00000 -0.00001 -0.00001 -3.12435 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00196 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13140 0.00000 0.00000 0.00001 0.00001 3.13142 D122 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D123 -0.01004 0.00000 0.00000 0.00001 0.00001 -0.01003 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032951 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-9.184945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996339 7.964783 6.678405 2 9 0 -2.064846 10.761260 2.810740 3 9 0 2.431145 9.546010 0.021595 4 8 0 1.047742 8.400694 4.457410 5 7 0 1.087029 11.117892 5.117185 6 7 0 2.049055 10.818300 6.013683 7 7 0 2.793080 12.359029 4.529188 8 7 0 -0.521814 7.364204 6.469183 9 7 0 3.797878 4.337060 11.940839 10 6 0 3.045828 11.590545 5.619789 11 6 0 1.551803 12.026933 4.236830 12 6 0 -0.157548 10.397240 5.118547 13 6 0 -0.093751 9.162159 4.176103 14 6 0 -1.385487 8.298394 4.350569 15 6 0 -1.352386 7.071940 3.431741 16 6 0 -1.510823 7.858173 5.780548 17 6 0 -2.201171 7.298336 8.045934 18 6 0 -0.883917 7.048080 7.758090 19 6 0 3.018455 4.795790 11.243034 20 6 0 0.117177 6.480458 8.667655 21 6 0 -0.082674 6.468474 10.055314 22 6 0 0.863549 5.915132 10.903019 23 6 0 2.039853 5.367233 10.371537 24 6 0 2.254911 5.385123 8.986858 25 6 0 1.300067 5.937666 8.146933 26 6 0 0.035954 9.646966 2.741223 27 6 0 1.181757 9.353592 2.002632 28 6 0 1.319271 9.842395 0.710879 29 6 0 0.345499 10.629615 0.111091 30 6 0 -0.802713 10.929988 0.837983 31 6 0 -0.936986 10.438064 2.126993 32 1 0 3.990579 11.604204 6.145230 33 1 0 0.956529 12.408205 3.419052 34 1 0 0.911074 8.008942 5.339582 35 1 0 -2.250509 8.919478 4.100493 36 1 0 -2.738983 7.104002 8.963067 37 1 0 -0.976581 6.915942 10.479527 38 1 0 0.707903 5.910907 11.977091 39 1 0 3.168724 4.963482 8.580547 40 1 0 1.458412 5.949230 7.073828 41 1 0 1.965021 8.754874 2.450854 42 1 0 0.490284 10.996326 -0.899386 43 1 0 -1.596353 11.540618 0.420137 44 1 0 -0.967910 11.065545 4.821857 45 1 0 -0.326340 10.072941 6.147180 46 1 0 -0.458591 6.479334 3.637774 47 1 0 -2.235185 6.446083 3.587993 48 1 0 -1.327032 7.381372 2.383595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862797 0.000000 3 F 8.733325 5.428636 0.000000 4 O 4.634375 4.239338 4.785603 0.000000 5 N 5.390120 3.921886 5.499318 2.796428 0.000000 6 N 5.834417 5.214046 6.137575 3.044574 1.348687 7 N 7.579307 5.394939 5.325643 4.326635 2.190154 8 N 2.554945 5.225432 7.419679 2.754097 4.301911 9 N 9.328182 12.609543 13.079353 8.948636 9.994530 10 C 7.125630 5.890455 5.991472 3.939369 2.076754 11 C 6.568709 4.088498 4.969550 3.667743 1.348108 12 C 4.050769 3.016002 5.779692 2.424050 1.438163 13 C 4.015002 2.882109 4.876717 1.400703 2.470782 14 C 2.850431 2.983004 5.904510 2.437721 3.827610 15 C 3.747075 3.808454 5.662616 2.928856 5.016093 16 C 1.739042 4.189823 7.180073 2.931089 4.220741 17 C 1.716561 6.278351 9.534171 4.964689 5.829137 18 C 2.543304 6.297505 8.779672 4.056521 5.236637 19 C 8.188779 11.512183 12.199599 7.932449 9.012513 20 C 3.981749 7.575615 9.460783 4.720109 5.920493 21 C 4.704456 8.651062 10.791943 6.028918 6.882616 22 C 6.078419 9.876509 11.577825 6.910704 7.784249 23 C 6.763855 10.154296 11.168553 6.720348 7.847685 24 C 6.289613 9.257839 9.885342 5.573763 7.014482 25 C 4.972412 7.941326 8.962176 4.443283 6.004956 26 C 5.246517 2.379042 3.625398 2.349937 2.985561 27 C 6.422471 3.629738 2.350000 2.636647 3.580805 28 C 7.600084 4.087294 1.341350 4.023521 4.593078 29 C 7.835739 3.621490 2.352048 4.934746 5.084217 30 C 6.907601 2.348024 3.611055 4.787667 4.681666 31 C 5.574352 1.357951 4.070966 3.677072 3.674242 32 H 7.895992 6.964018 6.645818 4.665994 3.118330 33 H 6.781780 3.494450 4.680745 4.140851 2.136726 34 H 4.130651 4.777698 5.740573 0.974873 3.121857 35 H 2.848391 2.256124 6.240820 3.357825 4.123815 36 H 2.454967 7.188959 10.613367 6.026745 6.748369 37 H 4.430353 8.647606 11.309208 6.524436 7.118256 38 H 6.783502 10.734806 12.614175 7.928439 8.620600 39 H 7.115754 9.710569 9.736490 5.771764 7.362410 40 H 4.905468 7.330954 7.976028 3.608874 5.539083 41 H 6.565937 4.516075 2.597011 2.234527 3.669339 42 H 8.875230 4.510984 2.592019 5.978572 6.047314 43 H 7.342511 2.557707 4.511988 5.757597 5.426002 44 H 4.144396 2.310941 6.074954 3.361116 2.076711 45 H 3.443171 3.824660 6.738262 2.745876 2.037259 46 H 4.229913 4.647464 5.552641 2.575358 5.108210 47 H 3.526535 4.387925 6.641037 3.918418 5.933070 48 H 4.644604 3.485751 4.938481 3.313499 5.221282 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329853 6.300824 0.000000 9 N 8.955224 10.967870 7.600155 0.000000 10 C 1.321011 1.357888 5.595668 9.650611 0.000000 11 C 2.205732 1.317774 5.569948 11.114438 2.082095 12 C 2.418193 3.591959 3.340091 9.945594 3.454974 13 C 3.272785 4.321856 2.945182 9.935668 4.223535 14 C 4.572959 5.829329 2.471268 10.008578 5.664427 15 C 5.680796 6.807539 3.162486 10.315499 6.674551 16 C 4.635671 6.351944 1.302444 8.861700 5.892327 17 C 5.880869 7.932255 2.304501 7.741320 7.200017 18 C 5.085257 7.221654 1.375621 6.838437 6.375673 19 C 8.034705 10.115785 6.474559 1.142307 8.819882 20 C 5.439908 7.671047 2.454098 5.371727 6.631702 21 C 6.308727 8.573603 3.722300 4.812153 7.463043 22 C 7.025105 9.266748 4.865999 3.489652 8.055134 23 C 6.978905 9.142516 5.077243 2.571890 7.894346 24 C 6.196900 8.294325 4.238591 3.493592 7.104222 25 C 5.378879 7.520045 2.858165 4.816090 6.433443 26 C 4.016664 4.260733 4.406789 11.268545 4.595975 27 C 4.357305 4.244113 5.177828 11.435805 4.643549 28 C 5.441021 4.804690 6.533689 12.750067 5.489484 29 C 6.146405 5.338643 7.200033 13.836839 6.209744 30 C 5.910408 5.347605 6.671141 13.707864 6.173595 31 C 4.916033 4.834671 5.336253 12.488105 5.421315 32 H 2.098681 2.148338 6.200341 9.297182 1.081124 33 H 3.233190 2.146564 6.077067 12.076320 3.142767 34 H 3.105143 4.808528 1.935163 8.086590 4.178944 35 H 5.074651 6.119811 3.319331 10.911121 6.123239 36 H 6.739451 8.824869 3.347089 7.697639 8.048020 37 H 6.657825 8.901914 4.060863 5.619744 7.851671 38 H 7.838587 10.069633 5.827635 3.467889 8.839654 39 H 6.490096 8.440897 4.882765 3.475601 7.259418 40 H 5.018029 7.024390 2.507796 5.635601 6.038092 41 H 4.118075 4.242062 4.925980 10.627147 4.387634 42 H 7.088863 6.052209 8.277225 14.837701 7.027343 43 H 6.715542 6.068049 7.428864 14.619013 6.970561 44 H 3.253253 3.987956 4.075856 10.893353 4.125823 45 H 2.493168 4.192240 2.734804 9.136520 3.735342 46 H 5.546157 6.777816 2.967132 9.573284 6.506444 47 H 6.584449 7.818710 3.475606 10.517408 7.647404 48 H 6.032245 6.808521 4.164217 11.263811 6.878372 11 12 13 14 15 11 C 0.000000 12 C 2.520954 0.000000 13 C 3.304310 1.554894 0.000000 14 C 4.747906 2.550054 1.563685 0.000000 15 C 5.799520 3.915427 2.550932 1.532818 0.000000 16 C 5.398269 2.952365 2.506536 1.501447 2.481967 17 C 7.138188 4.727494 4.784418 3.914228 4.697070 18 C 6.566656 4.325698 4.233713 3.664158 4.351704 19 C 10.174840 8.886651 8.870881 8.897697 9.235875 20 C 7.242496 5.292714 5.235462 4.919362 5.470307 21 C 8.211135 6.309713 6.466931 6.131072 6.771119 22 C 9.070054 7.388643 7.530672 7.326165 7.878360 23 C 9.067768 7.597594 7.572129 7.521749 7.910377 24 C 8.195777 6.775331 6.551762 6.575319 6.835003 25 C 7.240956 5.584224 5.301658 5.215133 5.527668 26 C 3.193568 2.500404 1.520112 2.535574 3.005838 27 C 3.503616 3.548502 2.527359 3.635519 3.697320 28 C 4.154349 4.681494 3.803568 4.790303 4.713413 29 C 4.519889 5.038023 4.344040 5.138490 5.154278 30 C 4.277756 4.361569 3.843291 4.427547 4.681267 31 C 3.629048 3.091697 2.556918 3.118274 3.633967 32 H 3.125431 4.440473 5.150028 6.561347 7.513435 33 H 1.080964 2.858922 3.494714 4.821132 5.814377 34 H 4.215548 2.625791 1.921788 2.517166 3.105009 35 H 4.912479 2.756937 2.171686 1.093868 2.160382 36 H 8.061229 5.682390 5.843654 4.953147 5.702565 37 H 8.454952 6.444405 6.749670 6.296229 7.059522 38 H 9.900989 8.241105 8.489330 8.261127 8.866555 39 H 8.448351 7.250879 6.904474 7.053736 7.169116 40 H 6.707887 5.120472 4.596622 4.585027 4.735594 41 H 3.750577 3.784079 2.716783 3.878557 3.847025 42 H 5.345062 6.082278 5.428245 6.193495 6.128206 43 H 4.971372 5.045050 4.692777 5.099488 5.394290 44 H 2.759615 1.091486 2.191809 2.837887 4.246071 45 H 3.315862 1.091671 2.183751 2.738361 4.175211 46 H 5.930970 4.199202 2.760518 2.162451 1.092016 47 H 6.775555 4.719196 3.508373 2.175905 1.093364 48 H 5.770910 4.235931 2.811631 2.171021 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433510 0.000000 18 C 2.227091 1.371365 0.000000 19 C 7.728602 6.612766 5.696152 0.000000 20 C 3.589411 2.535784 1.466865 4.229432 0.000000 21 C 4.716407 3.035508 2.501034 3.718272 1.402028 22 C 5.970993 4.412334 3.771974 2.451970 2.423534 23 C 6.315794 5.208058 4.266589 1.429586 2.799851 24 C 5.529661 4.939877 3.758662 2.453699 2.423130 25 C 4.145989 3.757697 2.480726 3.720561 1.401786 26 C 3.850948 6.217777 5.724449 10.232790 6.719819 27 C 4.874312 7.224250 6.535112 10.465756 7.335582 28 C 6.135806 8.524599 7.894645 11.801769 8.721121 29 C 6.577961 8.974669 8.533197 12.849061 9.512225 30 C 5.862288 8.191407 7.934966 12.668654 9.052529 31 C 4.509279 6.818352 6.572980 11.427291 7.717135 32 H 6.665671 7.777593 6.864422 8.560790 6.900626 33 H 5.689225 7.582208 7.137607 11.109235 7.961817 34 H 2.466327 4.185138 3.161397 7.043873 3.747347 35 H 2.120399 4.265800 4.329864 9.786862 5.693306 36 H 3.493648 1.080805 2.212774 6.608644 2.938320 37 H 4.822200 2.751040 2.726218 4.586752 2.160748 38 H 6.863799 5.083470 4.650486 2.668515 3.409650 39 H 6.173928 5.879891 4.630969 2.671991 3.408921 40 H 3.759387 4.019655 2.676227 4.598526 2.149744 41 H 4.896165 7.126261 6.260699 9.699820 6.872854 42 H 7.646827 10.046781 9.613998 13.866386 10.585866 43 H 6.503978 8.747317 8.633424 13.561868 9.826645 44 H 3.391324 5.109547 4.976800 9.820002 6.081990 45 H 2.538231 3.849506 3.472133 8.062487 4.410832 46 H 2.756787 4.810325 4.181074 8.530191 5.062728 47 H 2.706658 4.538803 4.424708 9.429944 5.598014 48 H 3.435173 5.730018 5.403021 10.200889 6.510515 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789185 2.426617 1.401394 0.000000 25 C 2.415708 2.790531 2.412786 1.386545 0.000000 26 C 7.975764 9.012570 8.975155 7.880040 6.676720 27 C 8.646871 9.546788 9.309455 8.104309 7.031002 28 C 10.033308 10.932100 10.671205 9.446403 8.398940 29 C 10.788234 11.788148 11.655052 10.484741 9.354162 30 C 10.265610 11.367944 11.397941 10.319824 9.097566 31 C 8.907624 10.035810 10.126569 9.098251 7.842045 32 H 7.632553 8.048628 7.782467 7.054386 6.584476 33 H 8.966623 9.908502 9.954191 9.055935 8.021145 34 H 5.059517 5.944588 5.794250 4.689664 3.510373 35 H 6.794618 8.062122 8.387589 7.527752 6.153980 36 H 2.941578 4.260876 5.276119 5.281486 4.282562 37 H 1.085934 2.137064 3.392497 3.874791 3.403108 38 H 2.151539 1.085299 2.155801 3.407517 3.875756 39 H 3.874471 3.407836 2.155228 1.085322 2.151496 40 H 3.396148 3.875272 3.398776 2.147630 1.084787 41 H 8.200518 8.984235 8.615041 7.359254 6.389378 42 H 11.867400 12.855140 12.693366 11.503797 10.396234 43 H 10.993385 12.148581 12.262260 11.229919 9.974252 44 H 7.021807 8.176890 8.503901 7.746031 6.518818 45 H 5.322130 6.428158 6.751870 6.058240 4.872855 46 H 6.428550 7.406090 7.267913 6.096975 4.870195 47 H 6.816161 7.962014 8.090509 7.101714 5.791410 48 H 7.825413 8.917909 8.899432 7.772928 6.496307 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396940 1.386205 32 H 5.572889 5.487791 6.306507 7.116689 7.183111 33 H 2.988537 3.374557 3.748222 3.805174 3.455716 34 H 3.193811 3.607851 4.995305 5.875791 5.633291 35 H 2.757674 4.045977 5.008452 5.057583 4.096613 36 H 7.271746 8.299429 9.595147 10.015062 9.187182 37 H 8.268317 9.080656 10.452825 11.092508 10.445198 38 H 9.985535 10.562502 11.948134 12.774956 12.310681 39 H 8.114615 8.154144 9.442243 10.573899 10.550772 40 H 5.870954 6.114184 7.460778 8.463113 8.294962 41 H 2.145098 1.082991 2.151095 3.407638 3.872057 42 H 3.909121 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873664 3.386644 2.167078 1.085048 44 H 2.710930 3.936988 4.860805 4.909826 3.989601 45 H 3.451558 4.468680 5.684590 6.098822 5.398985 46 H 3.329004 3.691313 4.799759 5.505350 5.269304 47 H 4.015065 4.758411 5.696216 6.020856 5.451599 48 H 2.668060 3.213846 3.982151 4.302640 3.905957 31 32 33 34 35 31 C 0.000000 32 H 6.464287 0.000000 33 H 3.022627 4.157394 0.000000 34 H 4.431331 4.801909 4.800419 0.000000 35 H 2.815341 7.095061 4.787554 3.515683 0.000000 36 H 7.816334 8.571991 8.516307 5.222210 5.213367 37 H 9.064863 8.089413 9.151621 5.583630 6.806550 38 H 10.964728 8.786364 10.747871 6.964162 8.935575 39 H 9.406182 7.120772 9.325167 4.987551 8.067768 40 H 7.096389 6.265213 7.438255 2.747653 5.605282 41 H 3.370410 5.086254 3.911687 3.164170 4.529801 42 H 3.392304 7.889752 4.567241 6.930097 6.068281 43 H 2.136293 7.999659 4.032791 6.554454 4.565448 44 H 2.767125 5.160240 2.733873 3.625113 2.602121 45 H 4.082660 4.580454 3.813384 2.538406 3.036748 46 H 4.264137 7.235105 6.099337 2.666802 3.062577 47 H 4.444744 8.479729 6.764797 3.925498 2.525979 48 H 3.092142 7.762679 5.617462 3.760428 2.483207 36 37 38 39 40 36 H 0.000000 37 H 2.332612 0.000000 38 H 4.731685 2.467849 0.000000 39 H 6.295169 4.960018 4.299972 0.000000 40 H 4.745614 4.296802 4.960517 2.483359 0.000000 41 H 8.201339 8.746101 10.020863 7.307304 5.431407 42 H 11.083607 12.177064 13.846029 11.551553 9.485915 43 H 9.693855 11.088871 13.060109 11.513339 9.212318 44 H 5.998345 7.016303 8.976415 8.274941 6.093856 45 H 4.750228 5.399878 7.237406 6.651565 4.587920 46 H 5.826590 6.875211 8.439670 6.315555 3.970186 47 H 5.438575 7.021260 8.906467 7.505060 5.102995 48 H 6.734983 8.116869 9.916572 8.028713 5.639859 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423001 5.904552 4.471663 0.000000 45 H 4.544279 7.153573 6.046985 1.775769 0.000000 46 H 3.529980 6.472202 6.104448 4.763904 4.385046 47 H 4.925985 6.947623 6.033051 4.946497 4.831897 48 H 3.567723 5.210422 4.607280 4.432518 4.733973 46 47 48 46 H 0.000000 47 H 1.777602 0.000000 48 H 1.772238 1.774847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344586 0.0740492 0.0661408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8918281597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8374804116 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000549 0.000203 -0.000308 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156611 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004889 -0.000002439 -0.000031126 2 9 0.000001353 -0.000000456 -0.000004934 3 9 0.000006931 -0.000000874 -0.000004168 4 8 0.000003977 0.000004639 -0.000015935 5 7 -0.000004625 0.000018670 0.000012749 6 7 0.000001228 -0.000000495 -0.000007980 7 7 0.000006215 0.000002826 0.000000023 8 7 -0.000005656 0.000011956 0.000003639 9 7 0.035463764 -0.020866556 0.031745777 10 6 -0.000003159 0.000000677 -0.000001176 11 6 -0.000000779 -0.000010185 -0.000000986 12 6 -0.000006799 -0.000014185 0.000001077 13 6 -0.000002301 -0.000022898 -0.000001038 14 6 0.000001161 -0.000012666 -0.000001238 15 6 -0.000003560 0.000000939 0.000000298 16 6 -0.000023793 0.000019558 0.000003434 17 6 0.000031469 0.000002752 -0.000001947 18 6 -0.000042745 -0.000001126 -0.000011531 19 6 -0.034507150 0.020309892 -0.030891667 20 6 0.000090424 -0.000050424 0.000085390 21 6 -0.000080194 0.000050035 -0.000153087 22 6 0.000460410 -0.000214630 -0.000206832 23 6 -0.001132270 0.000664659 -0.001017107 24 6 -0.000085653 -0.000005526 0.000546604 25 6 -0.000142478 0.000082414 -0.000051627 26 6 0.000013324 0.000027566 0.000012740 27 6 -0.000006929 -0.000011062 -0.000005981 28 6 -0.000006533 0.000001384 0.000003822 29 6 0.000000592 -0.000003003 -0.000001733 30 6 -0.000000703 -0.000000276 -0.000000128 31 6 0.000001688 0.000006083 0.000003719 32 1 -0.000001074 0.000001311 0.000001235 33 1 -0.000002868 0.000004338 0.000004202 34 1 -0.000005280 -0.000003203 0.000015503 35 1 0.000006867 0.000004987 -0.000005871 36 1 0.000002820 -0.000001764 -0.000004177 37 1 -0.000014254 0.000005333 -0.000014262 38 1 -0.000012399 0.000000040 0.000018012 39 1 0.000015236 -0.000002949 -0.000013618 40 1 -0.000014740 0.000006126 -0.000006502 41 1 -0.000000028 0.000000612 0.000001873 42 1 0.000001092 0.000000987 0.000000162 43 1 0.000000369 0.000000116 -0.000000256 44 1 -0.000000995 -0.000002210 -0.000001560 45 1 -0.000000132 0.000000180 -0.000000796 46 1 0.000000435 -0.000000851 0.000001296 47 1 0.000000541 0.000001349 -0.000000462 48 1 0.000002088 -0.000001652 -0.000003830 ------------------------------------------------------------------- Cartesian Forces: Max 0.035463764 RMS 0.006044897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970172 RMS 0.003224487 Search for a local minimum. Step number 80 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313726 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95494 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86079 -0.00001 0.00000 -0.00001 -0.00001 1.86078 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26122 -0.00000 0.00000 -0.00000 -0.00000 2.26122 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86859 A24 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A25 1.89896 -0.00000 0.00000 -0.00000 -0.00000 1.89895 A26 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91472 -0.00001 0.00000 -0.00001 -0.00001 1.91471 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91570 0.00000 0.00000 0.00000 0.00000 1.91571 A31 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91170 A32 1.89462 0.00000 0.00000 0.00000 0.00000 1.89463 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92687 A43 2.11218 -0.00001 0.00000 -0.00001 -0.00001 2.11218 A44 2.24371 -0.00001 0.00000 -0.00001 -0.00001 2.24370 A45 1.99059 -0.00002 0.00000 -0.00002 -0.00002 1.99057 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20932 0.00001 0.00000 0.00001 0.00001 2.20933 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07675 -0.00009 0.00000 -0.00009 -0.00009 2.07666 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10777 A52 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A53 2.08022 0.00003 0.00000 0.00003 0.00003 2.08025 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09367 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09783 0.00003 0.00000 0.00003 0.00003 2.09786 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10391 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D2 -3.13963 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00851 D4 -3.10414 -0.00000 0.00000 -0.00000 -0.00000 -3.10414 D5 1.19144 -0.00000 0.00000 -0.00000 -0.00000 1.19144 D6 -0.92659 0.00000 0.00000 0.00000 0.00000 -0.92659 D7 -3.03024 -0.00000 0.00000 -0.00000 -0.00000 -3.03024 D8 0.01224 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04853 -0.00000 0.00000 -0.00000 -0.00000 3.04853 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12928 0.00000 0.00000 0.00000 0.00000 3.12928 D12 -3.03874 0.00000 0.00000 0.00000 0.00000 -3.03873 D13 0.10560 0.00001 0.00000 0.00001 0.00001 0.10561 D14 -1.58854 0.00001 0.00000 0.00001 0.00001 -1.58854 D15 2.55443 0.00001 0.00000 0.00001 0.00001 2.55444 D16 0.50218 0.00001 0.00000 0.00001 0.00001 0.50219 D17 1.42439 0.00000 0.00000 0.00000 0.00000 1.42439 D18 -0.71582 0.00000 0.00000 0.00000 0.00000 -0.71582 D19 -2.76807 0.00000 0.00000 0.00000 0.00000 -2.76807 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13407 D26 -0.00705 0.00000 0.00000 0.00000 0.00000 -0.00705 D27 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14093 0.00001 0.00000 0.00001 0.00001 -3.14093 D30 0.88122 0.00001 0.00000 0.00001 0.00001 0.88122 D31 3.00765 0.00000 0.00000 0.00000 0.00000 3.00765 D32 -1.16148 0.00001 0.00000 0.00001 0.00001 -1.16147 D33 3.01118 0.00000 0.00000 0.00000 0.00000 3.01119 D34 -1.14557 -0.00000 0.00000 -0.00000 -0.00000 -1.14557 D35 0.96849 0.00000 0.00000 0.00000 0.00000 0.96849 D36 -1.17288 0.00000 0.00000 0.00000 0.00000 -1.17288 D37 0.95355 -0.00000 0.00000 -0.00000 -0.00000 0.95355 D38 3.06761 0.00000 0.00000 0.00000 0.00000 3.06761 D39 -1.02054 0.00000 0.00000 0.00000 0.00000 -1.02054 D40 1.09888 0.00000 0.00000 0.00000 0.00000 1.09889 D41 -3.11910 0.00000 0.00000 0.00000 0.00000 -3.11910 D42 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D43 -1.02309 0.00000 0.00000 0.00000 0.00000 -1.02309 D44 1.04211 0.00001 0.00000 0.00001 0.00001 1.04211 D45 1.04572 0.00000 0.00000 0.00000 0.00000 1.04573 D46 -3.11804 0.00000 0.00000 0.00000 0.00000 -3.11804 D47 -1.05284 0.00000 0.00000 0.00000 0.00000 -1.05283 D48 -0.05005 0.00001 0.00000 0.00001 0.00001 -0.05004 D49 3.13895 0.00000 0.00000 0.00000 0.00000 3.13896 D50 2.02607 0.00001 0.00000 0.00001 0.00001 2.02608 D51 -1.06811 0.00001 0.00000 0.00001 0.00001 -1.06810 D52 -2.15270 0.00001 0.00000 0.00001 0.00001 -2.15269 D53 1.03631 0.00001 0.00000 0.00001 0.00001 1.03631 D54 0.99790 -0.00000 0.00000 -0.00000 -0.00000 0.99790 D55 3.09714 -0.00000 0.00000 -0.00000 -0.00000 3.09714 D56 -1.08708 -0.00000 0.00000 -0.00000 -0.00000 -1.08709 D57 -1.12094 0.00001 0.00000 0.00001 0.00001 -1.12094 D58 0.97830 0.00000 0.00000 0.00000 0.00000 0.97830 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10024 -0.00000 0.00000 -0.00000 -0.00000 -1.10024 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33402 0.00002 0.00000 0.00001 0.00001 2.33404 D64 -0.80442 0.00001 0.00000 0.00001 0.00001 -0.80441 D65 -1.81751 0.00001 0.00000 0.00001 0.00001 -1.81750 D66 1.32723 0.00001 0.00000 0.00001 0.00001 1.32724 D67 0.27149 0.00001 0.00000 0.00001 0.00001 0.27151 D68 -2.86695 0.00001 0.00000 0.00001 0.00001 -2.86694 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14148 -0.00001 0.00000 -0.00001 -0.00001 -3.14149 D71 3.09550 0.00000 0.00000 0.00000 0.00000 3.09551 D72 -0.03161 -0.00000 0.00000 -0.00000 -0.00000 -0.03162 D73 2.84473 0.00001 0.00000 0.00000 0.00000 2.84474 D74 -0.29648 0.00001 0.00000 0.00001 0.00001 -0.29648 D75 -0.31203 0.00001 0.00000 0.00001 0.00001 -0.31202 D76 2.82994 0.00001 0.00000 0.00001 0.00001 2.82995 D77 3.12823 0.00000 0.00000 0.00000 0.00000 3.12824 D78 -0.03743 0.00000 0.00000 0.00000 0.00000 -0.03742 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01374 D80 3.10379 0.00000 0.00000 0.00000 0.00000 3.10379 D81 -3.13157 -0.00001 0.00000 -0.00001 -0.00001 -3.13158 D82 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00356 D83 0.01039 -0.00000 0.00000 -0.00000 -0.00000 0.01039 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D90 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D91 0.01096 -0.00000 0.00000 -0.00000 -0.00000 0.01096 D92 -3.12717 -0.00000 0.00000 -0.00000 -0.00000 -3.12717 D93 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D98 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13545 D99 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09742 -0.00001 0.00000 -0.00001 -0.00001 -3.09743 D102 0.02938 -0.00000 0.00000 -0.00000 -0.00000 0.02938 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12594 0.00000 0.00000 0.00000 0.00000 3.12594 D105 -0.03532 0.00000 0.00000 0.00000 0.00000 -0.03532 D106 3.09454 0.00001 0.00000 0.00001 0.00001 3.09455 D107 -3.13080 -0.00000 0.00000 -0.00000 -0.00000 -3.13080 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12435 -0.00000 0.00000 -0.00000 -0.00000 -3.12435 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13142 0.00000 0.00000 0.00000 0.00000 3.13142 D122 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.062229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996901 7.965222 6.677778 2 9 0 -2.064907 10.761678 2.810164 3 9 0 2.431220 9.546045 0.021403 4 8 0 1.047361 8.400859 4.457105 5 7 0 1.086793 11.118059 5.116883 6 7 0 2.048734 10.818401 6.013448 7 7 0 2.792976 12.359081 4.529013 8 7 0 -0.522398 7.364511 6.468748 9 7 0 3.815369 4.326282 11.957354 10 6 0 3.045590 11.590577 5.619630 11 6 0 1.551696 12.027069 4.236565 12 6 0 -0.157837 10.397491 5.118145 13 6 0 -0.094051 9.162409 4.175704 14 6 0 -1.385859 8.298736 4.350064 15 6 0 -1.352767 7.072278 3.431241 16 6 0 -1.511335 7.858532 5.780035 17 6 0 -2.201851 7.298728 8.045371 18 6 0 -0.884594 7.048402 7.757635 19 6 0 3.017953 4.795660 11.243333 20 6 0 0.116430 6.480724 8.667293 21 6 0 -0.083463 6.468723 10.054872 22 6 0 0.862781 5.915294 10.902620 23 6 0 2.038948 5.367421 10.371329 24 6 0 2.254053 5.385311 8.986862 25 6 0 1.299296 5.937898 8.146744 26 6 0 0.035809 9.647210 2.740836 27 6 0 1.181649 9.353741 2.002340 28 6 0 1.319310 9.842526 0.710595 29 6 0 0.345654 10.629823 0.110723 30 6 0 -0.802593 10.930294 0.837519 31 6 0 -0.937016 10.438386 2.126519 32 1 0 3.990303 11.604168 6.145140 33 1 0 0.956507 12.408385 3.418746 34 1 0 0.910583 8.009116 5.339273 35 1 0 -2.250818 8.919876 4.099914 36 1 0 -2.739737 7.104425 8.962464 37 1 0 -0.977375 6.916219 10.479056 38 1 0 0.707068 5.911067 11.976692 39 1 0 3.167894 4.963629 8.580633 40 1 0 1.457761 5.949435 7.073653 41 1 0 1.964825 8.754958 2.450629 42 1 0 0.490554 10.996518 -0.899743 43 1 0 -1.596149 11.540987 0.419603 44 1 0 -0.968127 11.065855 4.821391 45 1 0 -0.326736 10.073201 6.146763 46 1 0 -0.459030 6.479611 3.637348 47 1 0 -2.235623 6.446485 3.587425 48 1 0 -1.327307 7.381703 2.383094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862840 0.000000 3 F 8.733317 5.428638 0.000000 4 O 4.634353 4.239351 4.785600 0.000000 5 N 5.390115 3.921884 5.499330 2.796433 0.000000 6 N 5.834415 5.214047 6.137572 3.044578 1.348686 7 N 7.579305 5.394921 5.325654 4.326645 2.190157 8 N 2.554939 5.225449 7.419650 2.754064 4.301878 9 N 9.355364 12.635785 13.100715 8.973170 10.018253 10 C 7.125628 5.890446 5.991470 3.939375 2.076755 11 C 6.568703 4.088478 4.969571 3.667749 1.348107 12 C 4.050762 3.016012 5.779702 2.424050 1.438167 13 C 4.014993 2.882124 4.876719 1.400702 2.470785 14 C 2.850428 2.983033 5.904505 2.437713 3.827611 15 C 3.747069 3.808485 5.662604 2.928846 5.016093 16 C 1.739032 4.189849 7.180062 2.931073 4.220729 17 C 1.716575 6.278389 9.534141 4.964648 5.829109 18 C 2.543323 6.297541 8.779643 4.056488 5.236606 19 C 8.189560 11.512914 12.200087 7.933069 9.013073 20 C 3.981801 7.575669 9.460754 4.720089 5.920464 21 C 4.704508 8.651091 10.791851 6.028840 6.882554 22 C 6.078540 9.876571 11.577705 6.910628 7.784195 23 C 6.763925 10.154352 11.168516 6.720346 7.847652 24 C 6.289700 9.257988 9.885472 5.573898 7.014530 25 C 4.972446 7.941398 8.962206 4.443319 6.004938 26 C 5.246516 2.379045 3.625403 2.349938 2.985559 27 C 6.422459 3.629737 2.350004 2.636643 3.580810 28 C 7.600080 4.087292 1.341354 4.023517 4.593084 29 C 7.835750 3.621488 2.352050 4.934745 5.084221 30 C 6.907624 2.348020 3.611058 4.787669 4.681666 31 C 5.574372 1.357949 4.070970 3.677077 3.674239 32 H 7.895989 6.964009 6.645808 4.666000 3.118330 33 H 6.781771 3.494418 4.680781 4.140858 2.136723 34 H 4.130612 4.777713 5.740578 0.974881 3.121864 35 H 2.848401 2.256159 6.240819 3.357820 4.123819 36 H 2.454974 7.188998 10.613335 6.026700 6.748339 37 H 4.430418 8.647669 11.309156 6.524386 7.118226 38 H 6.783615 10.734874 12.614068 7.928371 8.620553 39 H 7.115836 9.710710 9.736614 5.771888 7.362442 40 H 4.905520 7.331045 7.976055 3.608910 5.539064 41 H 6.565912 4.516075 2.597015 2.234518 3.669345 42 H 8.875242 4.510980 2.592020 5.978570 6.047319 43 H 7.342544 2.557702 4.511991 5.757601 5.426001 44 H 4.144396 2.310949 6.074970 3.361115 2.076713 45 H 3.443158 3.824674 6.738268 2.745872 2.037264 46 H 4.229898 4.647491 5.552623 2.575347 5.108208 47 H 3.526526 4.387958 6.641025 3.918406 5.933068 48 H 4.644605 3.485782 4.938470 3.313495 5.221287 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329823 6.300794 0.000000 9 N 8.977674 10.988694 7.627048 0.000000 10 C 1.321011 1.357887 5.595639 9.671054 0.000000 11 C 2.205728 1.317776 5.569915 11.137186 2.082093 12 C 2.418199 3.591965 3.340060 9.970994 3.454979 13 C 3.272787 4.321859 2.945160 9.961213 4.223537 14 C 4.572962 5.829330 2.471267 10.035139 5.664429 15 C 5.680795 6.807538 3.162492 10.341408 6.674550 16 C 4.635665 6.351936 1.302451 8.888748 5.892321 17 C 5.880839 7.932228 2.304480 7.768268 7.199987 18 C 5.085223 7.221623 1.375624 6.865656 6.375638 19 C 8.035203 10.116227 6.475318 1.168766 8.820300 20 C 5.439865 7.671007 2.454136 5.398914 6.631653 21 C 6.308650 8.573525 3.722282 4.838428 7.462957 22 C 7.025023 9.266656 4.866023 3.514997 8.055028 23 C 6.978854 9.142458 5.077303 2.599061 7.894279 24 C 6.196919 8.294355 4.238728 3.518959 7.104231 25 C 5.378839 7.520017 2.858228 4.842384 6.433399 26 C 4.016658 4.260726 4.406772 11.293430 4.595967 27 C 4.357299 4.244117 5.177800 11.459238 4.643544 28 C 5.441015 4.804691 6.533664 12.772973 5.489476 29 C 6.146398 5.338633 7.200018 13.860600 6.209731 30 C 5.910400 5.347587 6.671136 13.732782 6.173579 31 C 4.916027 4.834655 5.336250 12.513524 5.421302 32 H 2.098681 2.148337 6.200313 9.315581 1.081124 33 H 3.233186 2.146566 6.077034 12.099641 3.142765 34 H 3.105154 4.808547 1.935113 8.111722 4.178961 35 H 5.074658 6.119814 3.319333 10.937966 6.123244 36 H 6.739418 8.824841 3.347067 7.723786 8.047988 37 H 6.657778 8.901871 4.060855 5.644780 7.851617 38 H 7.838512 10.069550 5.827653 3.489048 8.839556 39 H 6.490093 8.440906 4.882883 3.496810 7.259403 40 H 5.017978 7.024354 2.507864 5.660696 6.038035 41 H 4.118072 4.242077 4.925941 10.649671 4.387636 42 H 7.088855 6.052200 8.277210 14.861070 7.027329 43 H 6.715534 6.068026 7.428865 14.644323 6.970543 44 H 3.253257 3.987959 4.075832 10.919049 4.125826 45 H 2.493180 4.192251 2.734769 9.162264 3.735355 46 H 5.546154 6.777815 2.967134 9.598428 6.506441 47 H 6.584447 7.818708 3.475619 10.543504 7.647401 48 H 6.032248 6.808524 4.164222 11.289339 6.878373 11 12 13 14 15 11 C 0.000000 12 C 2.520954 0.000000 13 C 3.304310 1.554893 0.000000 14 C 4.747902 2.550051 1.563682 0.000000 15 C 5.799518 3.915424 2.550929 1.532817 0.000000 16 C 5.398255 2.952350 2.506525 1.501447 2.481970 17 C 7.138159 4.727470 4.784396 3.914224 4.697064 18 C 6.566625 4.325677 4.233699 3.664170 4.351717 19 C 10.175361 8.887299 8.871552 8.898441 9.236610 20 C 7.242464 5.292706 5.235466 4.919401 5.470349 21 C 8.211068 6.309676 6.466890 6.131069 6.771107 22 C 9.069988 7.388633 7.530649 7.326197 7.878373 23 C 9.067726 7.597593 7.572146 7.521805 7.910442 24 C 8.195826 6.775406 6.551893 6.575477 6.835198 25 C 7.240939 5.584229 5.301702 5.215208 5.527768 26 C 3.193563 2.500404 1.520113 2.535574 3.005841 27 C 3.503624 3.548504 2.527356 3.635511 3.697309 28 C 4.154359 4.681501 3.803568 4.790298 4.713405 29 C 4.519891 5.038031 4.344044 5.138493 5.154280 30 C 4.277746 4.361577 3.843297 4.427558 4.681279 31 C 3.629035 3.091701 2.556925 3.118287 3.633983 32 H 3.125429 4.440478 5.150030 6.561348 7.513433 33 H 1.080963 2.858918 3.494713 4.821125 5.814374 34 H 4.215559 2.625787 1.921788 2.517153 3.104997 35 H 4.912478 2.756939 2.171684 1.093867 2.160379 36 H 8.061200 5.682366 5.843631 4.953140 5.702556 37 H 8.454920 6.444398 6.749657 6.296249 7.059530 38 H 9.900931 8.241100 8.489313 8.261160 8.866570 39 H 8.448384 7.250942 6.904595 7.053887 7.169311 40 H 6.707870 5.120485 4.596676 4.585120 4.735716 41 H 3.750593 3.784078 2.716775 3.878540 3.847003 42 H 5.345066 6.082288 5.428249 6.193499 6.128207 43 H 4.971358 5.045059 4.692785 5.099504 5.394308 44 H 2.759613 1.091486 2.191809 2.837886 4.246071 45 H 3.315865 1.091671 2.183749 2.738356 4.175205 46 H 5.930967 4.199198 2.760514 2.162450 1.092016 47 H 6.775551 4.719190 3.508368 2.175902 1.093364 48 H 5.770913 4.235935 2.811634 2.171025 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433503 0.000000 18 C 2.227109 1.371357 0.000000 19 C 7.729376 6.613521 5.696913 0.000000 20 C 3.589461 2.535812 1.466897 4.230160 0.000000 21 C 4.716419 3.035551 2.501027 3.718920 1.401954 22 C 5.971053 4.412452 3.772027 2.452434 2.423518 23 C 6.315863 5.208110 4.266638 1.430297 2.799868 24 C 5.529801 4.939903 3.758720 2.454158 2.423115 25 C 4.146058 3.757681 2.480726 3.721203 1.401715 26 C 3.850942 6.217763 5.724440 10.233434 6.719824 27 C 4.874299 7.224221 6.535088 10.466330 7.335565 28 C 6.135797 8.524577 7.894624 11.802322 8.721105 29 C 6.577960 8.974665 8.533191 12.849655 9.512227 30 C 5.862295 8.191418 7.934975 12.669305 9.052549 31 C 4.509287 6.818362 6.572990 11.427967 7.717160 32 H 6.665666 7.777561 6.864384 8.561122 6.900567 33 H 5.689208 7.582181 7.137579 11.109784 7.961793 34 H 2.466300 4.185076 3.161346 7.044517 3.747316 35 H 2.120400 4.265812 4.329885 9.787622 5.693354 36 H 3.493637 1.080803 2.212760 6.609369 2.938336 37 H 4.822225 2.751086 2.726208 4.587324 2.160682 38 H 6.863854 5.083571 4.650523 2.668734 3.409617 39 H 6.174058 5.879911 4.631012 2.672202 3.408888 40 H 3.759472 4.019650 2.676226 4.599089 2.149680 41 H 4.896143 7.126214 6.260657 9.700348 6.872817 42 H 7.646827 10.046779 9.613993 13.866964 10.585866 43 H 6.503991 8.747341 8.633443 13.562540 9.826677 44 H 3.391311 5.109536 4.976789 9.820667 6.081994 45 H 2.538213 3.849476 3.472107 8.063151 4.410823 46 H 2.756787 4.810305 4.181075 8.530891 5.062756 47 H 2.706661 4.538804 4.424730 9.430705 5.598070 48 H 3.435178 5.730017 5.403034 10.201605 6.510553 21 22 23 24 25 21 C 0.000000 22 C 1.385763 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788979 2.426241 1.401192 0.000000 25 C 2.415523 2.790324 2.412739 1.386618 0.000000 26 C 7.975721 9.012536 8.975165 7.880180 6.676769 27 C 8.646797 9.546706 9.309441 8.104446 7.031040 28 C 10.033236 10.932015 10.671187 9.446539 8.398978 29 C 10.788187 11.788098 11.655049 10.484881 9.354209 30 C 10.265591 11.367936 11.397959 10.319967 9.097622 31 C 8.907612 10.035815 10.126596 9.098395 7.842104 32 H 7.632454 8.048497 7.782382 7.054369 6.584417 33 H 8.966565 9.908451 9.954159 9.055999 8.021139 34 H 5.059427 5.944510 5.794251 4.689794 3.510403 35 H 6.794638 8.062185 8.387651 7.527900 6.154051 36 H 2.941643 4.261030 5.276165 5.281466 4.282520 37 H 1.085939 2.137155 3.392431 3.874590 3.402943 38 H 2.151584 1.085309 2.155608 3.407149 3.875559 39 H 3.874276 3.407468 2.155031 1.085331 2.151539 40 H 3.395982 3.875068 3.398704 2.147716 1.084789 41 H 8.200418 8.984116 8.615010 7.359383 6.389404 42 H 11.867351 12.855084 12.693358 11.503936 10.396280 43 H 10.993383 12.148597 12.262288 11.230063 9.974313 44 H 7.021792 8.176909 8.503909 7.746106 6.518828 45 H 5.322101 6.428166 6.751873 6.058295 4.872847 46 H 6.428513 7.406066 7.267968 6.097181 4.870299 47 H 6.816169 7.962057 8.090593 7.101915 5.791520 48 H 7.825398 8.917913 8.899490 7.773125 6.496405 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824717 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.572880 5.487783 6.306494 7.116671 7.183092 33 H 2.988533 3.374574 3.748245 3.805186 3.455708 34 H 3.193816 3.607855 4.995309 5.875797 5.633299 35 H 2.757675 4.045971 5.008451 5.057591 4.096628 36 H 7.271731 8.299399 9.595124 10.015058 9.187194 37 H 8.268307 9.080617 10.452792 11.092501 10.445218 38 H 9.985509 10.562431 11.948061 12.774917 12.310683 39 H 8.114747 8.154275 9.442372 10.574033 10.550909 40 H 5.871013 6.114226 7.460820 8.463168 8.295031 41 H 2.145096 1.082991 2.151096 3.407638 3.872056 42 H 3.909123 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386643 2.167078 1.085048 44 H 2.710931 3.936994 4.860817 4.909841 3.989614 45 H 3.451557 4.468679 5.684593 6.098829 5.398993 46 H 3.329006 3.691301 4.799747 5.505348 5.269313 47 H 4.015067 4.758401 5.696209 6.020861 5.451615 48 H 2.668068 3.213839 3.982145 4.302644 3.905973 31 32 33 34 35 31 C 0.000000 32 H 6.464273 0.000000 33 H 3.022610 4.157392 0.000000 34 H 4.431339 4.801926 4.800428 0.000000 35 H 2.815357 7.095066 4.787548 3.515673 0.000000 36 H 7.816344 8.571956 8.516280 5.222147 5.213377 37 H 9.064886 8.089346 9.151599 5.583563 6.806596 38 H 10.964741 8.786241 10.747828 6.964091 8.935640 39 H 9.406319 7.120726 9.325219 4.987670 8.067911 40 H 7.096462 6.265134 7.438255 2.747683 5.605373 41 H 3.370409 5.086253 3.911711 3.164170 4.529789 42 H 3.392305 7.889732 4.567256 6.930103 6.068289 43 H 2.136293 7.999638 4.032776 6.554462 4.565468 44 H 2.767132 5.160244 2.733865 3.625108 2.602125 45 H 4.082666 4.580467 3.813381 2.538395 3.036749 46 H 4.264150 7.235099 6.099335 2.666791 3.062575 47 H 4.444761 8.479726 6.764791 3.925481 2.525973 48 H 3.092162 7.762678 5.617465 3.760425 2.483208 36 37 38 39 40 36 H 0.000000 37 H 2.332679 0.000000 38 H 4.731822 2.467913 0.000000 39 H 6.295150 4.959826 4.299596 0.000000 40 H 4.745588 4.296664 4.960323 2.483416 0.000000 41 H 8.201290 8.746035 10.020756 7.307428 5.431429 42 H 11.083605 12.177057 13.845985 11.551686 9.485968 43 H 9.693882 11.088911 13.060135 11.513477 9.212394 44 H 5.998334 7.016319 8.976438 8.275006 6.093879 45 H 4.750198 5.399873 7.237416 6.651608 4.587919 46 H 5.826566 6.875192 8.439650 6.315762 3.970311 47 H 5.438572 7.021283 8.906509 7.505264 5.103130 48 H 6.734980 8.116879 9.916581 8.028911 5.639977 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.423003 5.904569 4.471677 0.000000 45 H 4.544273 7.153582 6.046996 1.775769 0.000000 46 H 3.529954 6.472199 6.104461 4.763902 4.385037 47 H 4.925963 6.947627 6.033073 4.946493 4.831887 48 H 3.567706 5.210425 4.607300 4.432525 4.733974 46 47 48 46 H 0.000000 47 H 1.777603 0.000000 48 H 1.772238 1.774848 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343119 0.0739953 0.0660880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0059382943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9515715019 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000247 0.000367 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245566 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003646 -0.000018167 0.000001951 2 9 -0.000001508 -0.000002345 0.000000031 3 9 -0.000000935 0.000000803 0.000001561 4 8 -0.000000689 -0.000005790 -0.000001738 5 7 -0.000011619 0.000016066 0.000011653 6 7 0.000002370 -0.000005265 -0.000003065 7 7 -0.000002304 -0.000001250 -0.000000271 8 7 0.000002149 -0.000000946 -0.000000726 9 7 -0.009852729 0.005798802 -0.008820001 10 6 -0.000000291 0.000000210 0.000001152 11 6 0.000002927 -0.000004524 -0.000005141 12 6 -0.000000545 -0.000010224 -0.000000758 13 6 0.000002325 -0.000013374 -0.000003373 14 6 -0.000000472 -0.000009154 -0.000003871 15 6 -0.000005433 -0.000004632 0.000003374 16 6 0.000008057 0.000011001 0.000003926 17 6 -0.000003807 0.000015089 0.000005180 18 6 0.000010433 -0.000013968 -0.000003678 19 6 0.009587312 -0.005640377 0.008584173 20 6 -0.000028378 0.000012908 -0.000021754 21 6 0.000018126 -0.000022187 0.000041088 22 6 -0.000127689 0.000061875 0.000057596 23 6 0.000313889 -0.000185698 0.000282820 24 6 0.000024778 0.000003526 -0.000151413 25 6 0.000044803 -0.000011536 0.000015558 26 6 0.000010075 0.000026888 0.000009455 27 6 -0.000005620 -0.000013008 -0.000004391 28 6 0.000002172 -0.000000620 -0.000001048 29 6 -0.000001290 -0.000002353 -0.000000918 30 6 0.000000346 -0.000000758 -0.000000459 31 6 0.000004279 0.000005806 0.000001876 32 1 -0.000001310 0.000001285 0.000001320 33 1 -0.000002686 0.000004930 0.000003929 34 1 0.000003846 0.000007608 -0.000001037 35 1 0.000006317 0.000006438 -0.000005613 36 1 -0.000001818 -0.000000351 -0.000000187 37 1 0.000001841 -0.000005209 0.000003657 38 1 0.000000668 -0.000003684 -0.000005402 39 1 -0.000002997 0.000003388 0.000004429 40 1 0.000004360 -0.000002964 0.000002012 41 1 0.000001012 0.000001033 0.000000219 42 1 0.000001081 0.000000927 0.000000476 43 1 0.000000553 0.000000065 -0.000000104 44 1 -0.000001705 -0.000002590 -0.000001974 45 1 0.000001046 0.000003159 0.000001425 46 1 0.000000592 -0.000000713 0.000000084 47 1 0.000000283 -0.000000104 -0.000002362 48 1 0.000001830 -0.000000016 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009852729 RMS 0.001679500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439224 RMS 0.000895887 Search for a local minimum. Step number 81 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314123 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95494 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70153 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86078 0.00000 0.00000 0.00000 0.00000 1.86078 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26122 0.00000 0.00000 0.00000 0.00000 2.26122 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86859 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91479 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.89895 0.00000 0.00000 0.00001 0.00001 1.89896 A26 1.93048 -0.00000 0.00000 -0.00001 -0.00001 1.93047 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91471 0.00000 0.00000 0.00001 0.00001 1.91472 A29 1.89032 -0.00000 0.00000 -0.00000 -0.00000 1.89032 A30 1.91571 -0.00000 0.00000 -0.00001 -0.00001 1.91570 A31 1.91170 0.00000 0.00000 0.00000 0.00000 1.91170 A32 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92687 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A44 2.24370 0.00000 0.00000 0.00001 0.00001 2.24371 A45 1.99057 0.00001 0.00000 0.00002 0.00002 1.99059 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20933 -0.00000 0.00000 -0.00001 -0.00001 2.20932 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07666 0.00002 0.00000 0.00008 0.00008 2.07674 A51 2.10777 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09492 0.00000 0.00000 0.00001 0.00001 2.09492 A53 2.08025 -0.00001 0.00000 -0.00003 -0.00003 2.08021 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09367 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10350 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 A65 2.09786 -0.00001 0.00000 -0.00003 -0.00003 2.09783 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10391 -0.00000 0.00000 -0.00000 -0.00000 2.10391 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D2 -3.13963 -0.00000 0.00000 -0.00001 -0.00001 -3.13964 D3 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D4 -3.10414 -0.00000 0.00000 -0.00001 -0.00001 -3.10415 D5 1.19144 -0.00000 0.00000 -0.00002 -0.00002 1.19142 D6 -0.92659 -0.00001 0.00000 -0.00002 -0.00002 -0.92661 D7 -3.03024 -0.00000 0.00000 -0.00001 -0.00001 -3.03025 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04853 -0.00000 0.00000 -0.00001 -0.00001 3.04852 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12928 0.00000 0.00000 0.00001 0.00001 3.12929 D12 -3.03873 0.00000 0.00000 0.00001 0.00001 -3.03872 D13 0.10561 0.00001 0.00000 0.00002 0.00002 0.10563 D14 -1.58854 0.00001 0.00000 0.00002 0.00002 -1.58851 D15 2.55444 0.00001 0.00000 0.00002 0.00002 2.55446 D16 0.50219 0.00001 0.00000 0.00002 0.00002 0.50221 D17 1.42439 0.00000 0.00000 0.00000 0.00000 1.42439 D18 -0.71582 0.00000 0.00000 0.00000 0.00000 -0.71582 D19 -2.76807 0.00000 0.00000 0.00000 0.00000 -2.76807 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13407 -0.00000 0.00000 -0.00001 -0.00001 -3.13407 D26 -0.00705 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D27 3.13166 0.00000 0.00000 0.00001 0.00001 3.13167 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14093 0.00000 0.00000 0.00002 0.00002 -3.14091 D30 0.88122 0.00000 0.00000 0.00000 0.00000 0.88123 D31 3.00765 0.00000 0.00000 0.00001 0.00001 3.00766 D32 -1.16147 0.00000 0.00000 0.00000 0.00000 -1.16147 D33 3.01119 0.00000 0.00000 0.00000 0.00000 3.01119 D34 -1.14557 0.00000 0.00000 0.00001 0.00001 -1.14556 D35 0.96849 0.00000 0.00000 0.00000 0.00000 0.96849 D36 -1.17288 0.00000 0.00000 0.00001 0.00001 -1.17287 D37 0.95355 0.00000 0.00000 0.00001 0.00001 0.95356 D38 3.06761 0.00000 0.00000 0.00000 0.00000 3.06761 D39 -1.02054 0.00001 0.00000 0.00002 0.00002 -1.02052 D40 1.09889 0.00000 0.00000 0.00001 0.00001 1.09890 D41 -3.11910 0.00001 0.00000 0.00002 0.00002 -3.11908 D42 3.14067 0.00001 0.00000 0.00002 0.00002 3.14069 D43 -1.02309 0.00000 0.00000 0.00001 0.00001 -1.02307 D44 1.04211 0.00001 0.00000 0.00002 0.00002 1.04213 D45 1.04573 0.00000 0.00000 0.00002 0.00002 1.04574 D46 -3.11804 0.00000 0.00000 0.00001 0.00001 -3.11802 D47 -1.05283 0.00001 0.00000 0.00002 0.00002 -1.05282 D48 -0.05004 0.00001 0.00000 0.00004 0.00004 -0.05000 D49 3.13896 0.00000 0.00000 0.00002 0.00002 3.13897 D50 2.02608 0.00001 0.00000 0.00004 0.00004 2.02612 D51 -1.06810 0.00000 0.00000 0.00002 0.00002 -1.06809 D52 -2.15269 0.00001 0.00000 0.00004 0.00004 -2.15265 D53 1.03631 0.00000 0.00000 0.00002 0.00002 1.03633 D54 0.99790 0.00000 0.00000 0.00001 0.00001 0.99791 D55 3.09714 0.00000 0.00000 0.00001 0.00001 3.09715 D56 -1.08709 0.00000 0.00000 0.00001 0.00001 -1.08708 D57 -1.12094 -0.00000 0.00000 -0.00000 -0.00000 -1.12094 D58 0.97830 -0.00000 0.00000 -0.00000 -0.00000 0.97830 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08370 D61 -1.10024 0.00000 0.00000 0.00000 0.00000 -1.10024 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33404 0.00001 0.00000 0.00005 0.00005 2.33409 D64 -0.80441 0.00001 0.00000 0.00003 0.00003 -0.80437 D65 -1.81750 0.00001 0.00000 0.00005 0.00005 -1.81745 D66 1.32724 0.00001 0.00000 0.00004 0.00004 1.32728 D67 0.27151 0.00001 0.00000 0.00005 0.00005 0.27155 D68 -2.86694 0.00001 0.00000 0.00003 0.00003 -2.86691 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14149 -0.00000 0.00000 -0.00001 -0.00001 -3.14150 D71 3.09551 0.00000 0.00000 0.00001 0.00001 3.09551 D72 -0.03162 -0.00000 0.00000 -0.00001 -0.00001 -0.03162 D73 2.84474 0.00001 0.00000 0.00004 0.00004 2.84478 D74 -0.29648 0.00001 0.00000 0.00005 0.00005 -0.29642 D75 -0.31202 0.00002 0.00000 0.00006 0.00006 -0.31196 D76 2.82995 0.00002 0.00000 0.00007 0.00007 2.83002 D77 3.12824 0.00000 0.00000 0.00001 0.00001 3.12825 D78 -0.03742 0.00000 0.00000 0.00001 0.00001 -0.03741 D79 -0.01374 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10379 0.00000 0.00000 0.00000 0.00000 3.10380 D81 -3.13158 -0.00000 0.00000 -0.00002 -0.00002 -3.13160 D82 0.00356 -0.00000 0.00000 -0.00001 -0.00001 0.00355 D83 0.01039 -0.00000 0.00000 -0.00001 -0.00001 0.01038 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13765 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14132 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D90 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D91 0.01096 -0.00000 0.00000 -0.00001 -0.00001 0.01096 D92 -3.12717 -0.00000 0.00000 -0.00000 -0.00000 -3.12717 D93 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00038 D98 -3.13545 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13903 0.00000 0.00000 0.00001 0.00001 3.13904 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09743 -0.00001 0.00000 -0.00002 -0.00002 -3.09745 D102 0.02938 -0.00000 0.00000 -0.00002 -0.00002 0.02936 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12594 0.00000 0.00000 0.00001 0.00001 3.12595 D105 -0.03532 0.00000 0.00000 0.00001 0.00001 -0.03531 D106 3.09455 0.00001 0.00000 0.00002 0.00002 3.09457 D107 -3.13080 -0.00000 0.00000 -0.00001 -0.00001 -3.13081 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12435 -0.00000 0.00000 -0.00001 -0.00001 -3.12436 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13142 0.00000 0.00000 0.00001 0.00001 3.13143 D122 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D123 -0.01003 0.00000 0.00000 0.00001 0.00001 -0.01002 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032957 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-9.180923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996382 7.964692 6.678349 2 9 0 -2.064793 10.761376 2.810829 3 9 0 2.431033 9.545913 0.021513 4 8 0 1.047742 8.400653 4.457379 5 7 0 1.087087 11.117835 5.117219 6 7 0 2.049140 10.818181 6.013668 7 7 0 2.793150 12.358950 4.529208 8 7 0 -0.521831 7.364205 6.469170 9 7 0 3.797929 4.337285 11.940893 10 6 0 3.045919 11.590415 5.619769 11 6 0 1.551855 12.026897 4.236882 12 6 0 -0.157501 10.397202 5.118585 13 6 0 -0.093740 9.162148 4.176104 14 6 0 -1.385490 8.298402 4.350555 15 6 0 -1.352407 7.071957 3.431712 16 6 0 -1.510841 7.858158 5.780526 17 6 0 -2.201221 7.298240 8.045881 18 6 0 -0.883951 7.048038 7.758062 19 6 0 3.018487 4.795962 11.243074 20 6 0 0.117150 6.480452 8.667643 21 6 0 -0.082760 6.468384 10.055293 22 6 0 0.863479 5.915094 10.903014 23 6 0 2.039863 5.367340 10.371559 24 6 0 2.254979 5.385314 8.986891 25 6 0 1.300115 5.937797 8.146949 26 6 0 0.035953 9.646986 2.741234 27 6 0 1.181713 9.353556 2.002598 28 6 0 1.319203 9.842357 0.710842 29 6 0 0.345450 10.629631 0.111095 30 6 0 -0.802718 10.930061 0.838032 31 6 0 -0.936970 10.438136 2.127044 32 1 0 3.990689 11.604028 6.145176 33 1 0 0.956558 12.408224 3.419146 34 1 0 0.911075 8.008894 5.339548 35 1 0 -2.250500 8.919503 4.100478 36 1 0 -2.739048 7.103873 8.962998 37 1 0 -0.976729 6.915742 10.479490 38 1 0 0.707784 5.910799 11.977078 39 1 0 3.168854 4.963788 8.580600 40 1 0 1.458508 5.949427 7.073851 41 1 0 1.964960 8.754789 2.450785 42 1 0 0.490216 10.996339 -0.899386 43 1 0 -1.596343 11.540734 0.420218 44 1 0 -0.967857 11.065529 4.821931 45 1 0 -0.326277 10.072876 6.147212 46 1 0 -0.458627 6.479330 3.637742 47 1 0 -2.235221 6.446118 3.587950 48 1 0 -1.327041 7.381401 2.383569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862819 0.000000 3 F 8.733302 5.428636 0.000000 4 O 4.634405 4.239340 4.785606 0.000000 5 N 5.390191 3.921842 5.499395 2.796428 0.000000 6 N 5.834508 5.214005 6.137625 3.044549 1.348688 7 N 7.579379 5.394875 5.325750 4.326629 2.190154 8 N 2.554944 5.225414 7.419673 2.754104 4.301875 9 N 9.328189 12.609461 13.079366 8.948602 9.994350 10 C 7.125718 5.890401 5.991540 3.939346 2.076755 11 C 6.568769 4.088437 4.969666 3.667750 1.348108 12 C 4.050828 3.015978 5.779736 2.424048 1.438163 13 C 4.015030 2.882110 4.876718 1.400703 2.470781 14 C 2.850432 2.983027 5.904468 2.437721 3.827612 15 C 3.747037 3.808516 5.662538 2.928846 5.016093 16 C 1.739042 4.189825 7.180050 2.931103 4.220746 17 C 1.716561 6.278351 9.534165 4.964718 5.829180 18 C 2.543305 6.297490 8.779675 4.056540 5.236629 19 C 8.188785 11.512108 12.199613 7.932420 9.012351 20 C 3.981750 7.575582 9.460797 4.720117 5.920440 21 C 4.704453 8.651040 10.791992 6.028959 6.882624 22 C 6.078418 9.876471 11.577873 6.910729 7.784211 23 C 6.763860 10.154233 11.168569 6.720329 7.847551 24 C 6.289622 9.257764 9.885321 5.573703 7.014280 25 C 4.972421 7.941265 8.962153 4.443229 6.004784 26 C 5.246527 2.379043 3.625398 2.349939 2.985562 27 C 6.422466 3.629738 2.350000 2.636649 3.580851 28 C 7.600069 4.087294 1.341350 4.023523 4.593134 29 C 7.835724 3.621490 2.352048 4.934748 5.084255 30 C 6.907596 2.348024 3.611055 4.787669 4.681673 31 C 5.574360 1.357951 4.070966 3.677074 3.674227 32 H 7.896087 6.963964 6.645871 4.665962 3.118330 33 H 6.781822 3.494384 4.680899 4.140878 2.136726 34 H 4.130685 4.777695 5.740575 0.974872 3.121846 35 H 2.848407 2.256142 6.240762 3.357824 4.123823 36 H 2.454964 7.188959 10.613362 6.026775 6.748423 37 H 4.430346 8.647609 11.309285 6.524513 7.118347 38 H 6.783498 10.734775 12.614245 7.928482 8.620601 39 H 7.115765 9.710475 9.736438 5.771665 7.362136 40 H 4.905483 7.330884 7.975964 3.608763 5.538845 41 H 6.565932 4.516075 2.597011 2.234529 3.669403 42 H 8.875208 4.510984 2.592019 5.978574 6.047359 43 H 7.342505 2.557707 4.511988 5.757599 5.425998 44 H 4.144441 2.310911 6.075006 3.361115 2.076710 45 H 3.443255 3.824646 6.738297 2.745869 2.037259 46 H 4.229869 4.647523 5.552583 2.575351 5.108210 47 H 3.526471 4.387985 6.640944 3.918413 5.933071 48 H 4.644574 3.485836 4.938375 3.313481 5.221282 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329818 6.300796 0.000000 9 N 8.955014 10.967669 7.600153 0.000000 10 C 1.321011 1.357889 5.595639 9.650390 0.000000 11 C 2.205732 1.317774 5.569917 11.114259 2.082095 12 C 2.418193 3.591958 3.340042 9.945446 3.454973 13 C 3.272770 4.321846 2.945168 9.935609 4.223518 14 C 4.572955 5.829322 2.471267 10.008572 5.664419 15 C 5.680776 6.807528 3.162502 10.315549 6.674529 16 C 4.635683 6.351949 1.302444 8.861699 5.892338 17 C 5.880939 7.932308 2.304500 7.741329 7.200088 18 C 5.085264 7.221659 1.375622 6.838439 6.375685 19 C 8.034515 10.115609 6.474556 1.142307 8.819688 20 C 5.439859 7.671008 2.454099 5.371728 6.631663 21 C 6.308761 8.573637 3.722306 4.812153 7.463090 22 C 7.025081 9.266732 4.866002 3.489652 8.055122 23 C 6.978751 9.142380 5.077242 2.571890 7.894195 24 C 6.196649 8.294104 4.238585 3.493592 7.103969 25 C 5.378668 7.519867 2.858158 4.816090 6.433239 26 C 4.016646 4.260720 4.406781 11.268500 4.595952 27 C 4.357320 4.244158 5.177822 11.435788 4.643569 28 C 5.441049 4.804756 6.533681 12.750057 5.489520 29 C 6.146421 5.338680 7.200021 13.836811 6.209761 30 C 5.910399 5.347594 6.671127 13.707814 6.173579 31 C 4.916008 4.834636 5.336239 12.488045 5.421280 32 H 2.098681 2.148339 6.200315 9.296937 1.081124 33 H 3.233190 2.146564 6.077040 12.076159 3.142767 34 H 3.105113 4.808518 1.935172 8.086556 4.178921 35 H 5.074660 6.119805 3.319329 10.911110 6.123240 36 H 6.739538 8.824939 3.347089 7.697658 8.048110 37 H 6.657963 8.902042 4.060877 5.619742 7.851825 38 H 7.838616 10.069666 5.827641 3.467889 8.839700 39 H 6.489747 8.440577 4.882755 3.475602 7.259051 40 H 5.017729 7.024134 2.507784 5.635599 6.037796 41 H 4.118108 4.242136 4.925979 10.627147 4.387677 42 H 7.088886 6.052259 8.277213 14.837679 7.027370 43 H 6.715528 6.068025 7.428848 14.618953 6.970538 44 H 3.253258 3.987956 4.075798 10.893190 4.125826 45 H 2.493175 4.192243 2.734739 9.136346 3.735348 46 H 5.546129 6.777809 2.967150 9.573345 6.506417 47 H 6.584436 7.818699 3.475632 10.517496 7.647387 48 H 6.032220 6.808504 4.164228 11.263853 6.878340 11 12 13 14 15 11 C 0.000000 12 C 2.520953 0.000000 13 C 3.304310 1.554894 0.000000 14 C 4.747904 2.550057 1.563685 0.000000 15 C 5.799523 3.915431 2.550933 1.532819 0.000000 16 C 5.398271 2.952361 2.506539 1.501447 2.481963 17 C 7.138224 4.727517 4.784434 3.914227 4.697047 18 C 6.566650 4.325675 4.233712 3.664158 4.351704 19 C 10.174682 8.886514 8.870828 8.897691 9.235921 20 C 7.242449 5.292653 5.235446 4.919362 5.470325 21 C 8.211147 6.309697 6.466943 6.131078 6.771125 22 C 9.070023 7.388593 7.530667 7.326168 7.878378 23 C 9.067641 7.597476 7.572086 7.521746 7.910417 24 C 8.195583 6.775165 6.551689 6.575310 6.835058 25 C 7.240796 5.584077 5.301592 5.215126 5.527717 26 C 3.193572 2.500410 1.520112 2.535566 3.005841 27 C 3.503682 3.548530 2.527359 3.635489 3.697273 28 C 4.154432 4.681529 3.803568 4.790269 4.713359 29 C 4.519944 5.038050 4.344041 5.138463 5.154246 30 C 4.277762 4.361580 3.843292 4.427536 4.681271 31 C 3.629026 3.091694 2.556918 3.118274 3.633994 32 H 3.125430 4.440472 5.150008 6.561336 7.513403 33 H 1.080963 2.858922 3.494728 4.821136 5.814398 34 H 4.215545 2.625775 1.921783 2.517168 3.105003 35 H 4.912475 2.756952 2.171684 1.093868 2.160381 36 H 8.061277 5.682421 5.843673 4.953146 5.702536 37 H 8.455045 6.444454 6.749718 6.296243 7.059512 38 H 9.900997 8.241083 8.489341 8.261132 8.866564 39 H 8.448081 7.250666 6.904370 7.053721 7.169186 40 H 6.707664 5.120279 4.596520 4.585014 4.735663 41 H 3.750666 3.784114 2.716783 3.878521 3.846955 42 H 5.345127 6.082309 5.428246 6.193465 6.128168 43 H 4.971361 5.045056 4.692778 5.099482 5.394308 44 H 2.759611 1.091486 2.191810 2.837888 4.246081 45 H 3.315862 1.091671 2.183751 2.738370 4.175212 46 H 5.930978 4.199201 2.760523 2.162452 1.092016 47 H 6.775556 4.719198 3.508374 2.175905 1.093364 48 H 5.770913 4.235940 2.811631 2.171022 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433509 0.000000 18 C 2.227092 1.371365 0.000000 19 C 7.728602 6.612774 5.696154 0.000000 20 C 3.589412 2.535785 1.466865 4.229433 0.000000 21 C 4.716410 3.035503 2.501035 3.718272 1.402028 22 C 5.970995 4.412333 3.771975 2.451970 2.423535 23 C 6.315795 5.208066 4.266591 1.429586 2.799853 24 C 5.529660 4.939889 3.758663 2.453700 2.423130 25 C 4.145988 3.757708 2.480727 3.720562 1.401786 26 C 3.850944 6.217784 5.724449 10.232752 6.719811 27 C 4.874300 7.224253 6.535116 10.465743 7.335588 28 C 6.135788 8.524595 7.894645 11.801761 8.721125 29 C 6.577942 8.974660 8.533190 12.849038 9.512220 30 C 5.862275 8.191399 7.934955 12.668609 9.052513 31 C 4.509273 6.818351 6.572971 11.427238 7.717115 32 H 6.665684 7.777676 6.864442 8.560578 6.900593 33 H 5.689224 7.582228 7.137595 11.109092 7.961772 34 H 2.466346 4.185171 3.161419 7.043843 3.747355 35 H 2.120403 4.265809 4.329868 9.786852 5.693306 36 H 3.493647 1.080805 2.212775 6.608661 2.938325 37 H 4.822208 2.751025 2.726221 4.586750 2.160749 38 H 6.863801 5.083465 4.650487 2.668515 3.409650 39 H 6.173924 5.879906 4.630971 2.671992 3.408921 40 H 3.759386 4.019671 2.676229 4.598524 2.149745 41 H 4.896153 7.126268 6.260709 9.699823 6.872869 42 H 7.646805 10.046769 9.613991 13.866368 10.585861 43 H 6.503965 8.747306 8.633410 13.561814 9.826623 44 H 3.391307 5.109551 4.976760 9.819851 6.081913 45 H 2.538233 3.849540 3.472101 8.062324 4.410749 46 H 2.756781 4.810295 4.181072 8.530247 5.062748 47 H 2.706653 4.538768 4.424712 9.430025 5.598045 48 H 3.435170 5.729999 5.403021 10.200928 6.510529 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789184 2.426617 1.401393 0.000000 25 C 2.415707 2.790530 2.412786 1.386545 0.000000 26 C 7.975780 9.012573 8.975125 7.879984 6.676671 27 C 8.646908 9.546816 9.309449 8.104269 7.030965 28 C 10.033343 10.932129 10.671203 9.446369 8.398907 29 C 10.788254 11.788161 11.655036 10.484699 9.354124 30 C 10.265613 11.367936 11.397906 10.319769 9.097520 31 C 8.907623 10.035795 10.126526 9.098189 7.841993 32 H 7.632617 8.048630 7.782307 7.054107 6.584258 33 H 8.966624 9.908466 9.954077 9.055769 8.021009 34 H 5.059559 5.944612 5.794230 4.689601 3.510312 35 H 6.794623 8.062123 8.387582 7.527739 6.153971 36 H 2.941568 4.260875 5.276133 5.281508 4.282581 37 H 1.085934 2.137062 3.392496 3.874790 3.403108 38 H 2.151539 1.085299 2.155801 3.407517 3.875755 39 H 3.874470 3.407835 2.155228 1.085322 2.151495 40 H 3.396148 3.875271 3.398775 2.147628 1.084787 41 H 8.200570 8.984280 8.615049 7.359221 6.389346 42 H 11.867421 12.855155 12.693354 11.503758 10.396199 43 H 10.993377 12.148561 12.262217 11.229859 9.974203 44 H 7.021768 8.176817 8.503770 7.745863 6.518671 45 H 5.322101 6.428089 6.751725 6.058044 4.872676 46 H 6.428558 7.406112 7.267961 6.097042 4.870254 47 H 6.816166 7.962040 8.090578 7.101814 5.791499 48 H 7.825419 8.917924 8.899464 7.772972 6.496344 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824714 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396940 1.386205 32 H 5.572860 5.487797 6.306529 7.116695 7.183088 33 H 2.988564 3.374655 3.748346 3.805266 3.455744 34 H 3.193809 3.607852 4.995306 5.875791 5.633290 35 H 2.757652 4.045935 5.008401 5.057536 4.096581 36 H 7.271754 8.299434 9.595144 10.015053 9.187174 37 H 8.268363 9.080722 10.452888 11.092553 10.445226 38 H 9.985553 10.562549 11.948183 12.774984 12.310685 39 H 8.114530 8.154072 9.442179 10.573831 10.550694 40 H 5.870875 6.114108 7.460711 8.463048 8.294896 41 H 2.145097 1.082991 2.151095 3.407638 3.872057 42 H 3.909120 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873663 3.386644 2.167077 1.085048 44 H 2.710940 3.937021 4.860848 4.909863 3.989620 45 H 3.451562 4.468700 5.684617 6.098845 5.398996 46 H 3.329021 3.691285 4.799727 5.505341 5.269325 47 H 4.015061 4.758359 5.696150 6.020811 5.451593 48 H 2.668061 3.213780 3.982076 4.302599 3.905968 31 32 33 34 35 31 C 0.000000 32 H 6.464248 0.000000 33 H 3.022618 4.157394 0.000000 34 H 4.431328 4.801879 4.800429 0.000000 35 H 2.815325 7.095062 4.787547 3.515688 0.000000 36 H 7.816333 8.572099 8.516334 5.222246 5.213376 37 H 9.064888 8.089595 9.151689 5.583707 6.806566 38 H 10.964724 8.786433 10.747866 6.964204 8.935579 39 H 9.406097 7.120357 9.324939 4.987449 8.067748 40 H 7.096318 6.264894 7.438071 2.747525 5.605269 41 H 3.370410 5.086282 3.911801 3.164172 4.529759 42 H 3.392304 7.889768 4.567342 6.930097 6.068230 43 H 2.136293 7.999629 4.032792 6.554452 4.565423 44 H 2.767127 5.160245 2.733863 3.625097 2.602133 45 H 4.082660 4.580462 3.813380 2.538382 3.036778 46 H 4.264173 7.235065 6.099370 2.666794 3.062577 47 H 4.444762 8.479705 6.764810 3.925499 2.525975 48 H 3.092182 7.762636 5.617490 3.760415 2.483206 36 37 38 39 40 36 H 0.000000 37 H 2.332575 0.000000 38 H 4.731676 2.467846 0.000000 39 H 6.295196 4.960017 4.299972 0.000000 40 H 4.745640 4.296804 4.960516 2.483356 0.000000 41 H 8.201349 8.746183 10.020929 7.307234 5.431325 42 H 11.083594 12.177110 13.846060 11.551489 9.485854 43 H 9.693843 11.088887 13.060099 11.513259 9.212256 44 H 5.998356 7.016323 8.976366 8.274733 6.093677 45 H 4.750273 5.399927 7.237369 6.651323 4.587696 46 H 5.826553 6.875202 8.439684 6.315641 3.970271 47 H 5.438532 7.021230 8.906476 7.505190 5.103121 48 H 6.734959 8.116865 9.916582 8.028768 5.639910 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423038 5.904594 4.471676 0.000000 45 H 4.544303 7.153600 6.046993 1.775769 0.000000 46 H 3.529922 6.472187 6.104479 4.763910 4.385034 47 H 4.925914 6.947568 6.033058 4.946501 4.831900 48 H 3.567629 5.210373 4.607311 4.432541 4.733981 46 47 48 46 H 0.000000 47 H 1.777603 0.000000 48 H 1.772238 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344579 0.0740500 0.0661408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8936922535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8393445352 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000550 0.000205 -0.000310 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156613 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004854 -0.000002260 -0.000031071 2 9 0.000001361 -0.000000447 -0.000004930 3 9 0.000006977 -0.000000784 -0.000004127 4 8 0.000003616 0.000004198 -0.000015898 5 7 -0.000004333 0.000018182 0.000012355 6 7 0.000001184 -0.000000462 -0.000007923 7 7 0.000006176 0.000002908 0.000000097 8 7 -0.000005668 0.000011956 0.000003664 9 7 0.035464604 -0.020864169 0.031746437 10 6 -0.000003155 0.000000682 -0.000001177 11 6 -0.000000929 -0.000009873 -0.000000747 12 6 -0.000006815 -0.000013796 0.000001142 13 6 -0.000002253 -0.000022249 -0.000000957 14 6 0.000000949 -0.000012779 -0.000001388 15 6 -0.000003621 0.000001217 -0.000000039 16 6 -0.000023601 0.000019082 0.000003288 17 6 0.000031385 0.000002493 -0.000002036 18 6 -0.000042748 -0.000000704 -0.000011282 19 6 -0.034508034 0.020307432 -0.030892319 20 6 0.000090687 -0.000050149 0.000085284 21 6 -0.000080336 0.000049745 -0.000153110 22 6 0.000460463 -0.000214535 -0.000206816 23 6 -0.001132280 0.000664623 -0.001017129 24 6 -0.000085773 -0.000005746 0.000546589 25 6 -0.000142329 0.000082679 -0.000051611 26 6 0.000013247 0.000026768 0.000012474 27 6 -0.000006906 -0.000010976 -0.000005971 28 6 -0.000006517 0.000001408 0.000003831 29 6 0.000000725 -0.000002758 -0.000001628 30 6 -0.000000741 -0.000000342 -0.000000158 31 6 0.000001512 0.000005770 0.000003592 32 1 -0.000001083 0.000001329 0.000001250 33 1 -0.000002760 0.000004097 0.000004011 34 1 -0.000005087 -0.000002929 0.000015648 35 1 0.000006782 0.000005068 -0.000005351 36 1 0.000002835 -0.000001754 -0.000004165 37 1 -0.000014265 0.000005320 -0.000014268 38 1 -0.000012325 0.000000181 0.000018023 39 1 0.000015186 -0.000003051 -0.000013625 40 1 -0.000014817 0.000005998 -0.000006518 41 1 0.000000051 0.000000760 0.000001930 42 1 0.000001085 0.000000975 0.000000157 43 1 0.000000377 0.000000132 -0.000000248 44 1 -0.000000967 -0.000002156 -0.000001548 45 1 -0.000000193 0.000000124 -0.000000818 46 1 0.000000433 -0.000000856 0.000001317 47 1 0.000000589 0.000001297 -0.000000405 48 1 0.000002168 -0.000001647 -0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.035464604 RMS 0.006044899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970190 RMS 0.003224488 Search for a local minimum. Step number 82 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 ITU= 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313729 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95494 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70153 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86078 -0.00001 0.00000 -0.00001 -0.00001 1.86078 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26122 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.89896 -0.00000 0.00000 -0.00000 -0.00000 1.89896 A26 1.93047 0.00000 0.00000 0.00000 0.00000 1.93047 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93613 A28 1.91472 -0.00001 0.00000 -0.00001 -0.00001 1.91471 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91570 0.00000 0.00000 0.00000 0.00000 1.91570 A31 1.91170 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A32 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11218 -0.00001 0.00000 -0.00001 -0.00001 2.11218 A44 2.24371 -0.00001 0.00000 -0.00001 -0.00001 2.24370 A45 1.99059 -0.00002 0.00000 -0.00002 -0.00002 1.99057 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20932 0.00001 0.00000 0.00001 0.00001 2.20933 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07674 -0.00009 0.00000 -0.00009 -0.00009 2.07666 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A53 2.08021 0.00003 0.00000 0.00003 0.00003 2.08025 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10350 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09783 0.00003 0.00000 0.00003 0.00003 2.09786 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10391 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00090 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D2 -3.13964 -0.00000 0.00000 -0.00000 -0.00000 -3.13964 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10415 -0.00000 0.00000 -0.00000 -0.00000 -3.10415 D5 1.19142 -0.00000 0.00000 -0.00000 -0.00000 1.19142 D6 -0.92661 0.00000 0.00000 0.00000 0.00000 -0.92661 D7 -3.03025 -0.00000 0.00000 -0.00000 -0.00000 -3.03025 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04852 -0.00000 0.00000 -0.00000 -0.00000 3.04851 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D11 3.12929 0.00000 0.00000 0.00000 0.00000 3.12929 D12 -3.03872 0.00000 0.00000 0.00000 0.00000 -3.03872 D13 0.10563 0.00001 0.00000 0.00001 0.00001 0.10564 D14 -1.58851 0.00001 0.00000 0.00001 0.00001 -1.58851 D15 2.55446 0.00001 0.00000 0.00001 0.00001 2.55447 D16 0.50221 0.00001 0.00000 0.00000 0.00000 0.50222 D17 1.42439 0.00000 0.00000 0.00000 0.00000 1.42439 D18 -0.71582 0.00000 0.00000 0.00000 0.00000 -0.71582 D19 -2.76807 0.00000 0.00000 0.00000 0.00000 -2.76807 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13407 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D26 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D27 3.13167 0.00000 0.00000 0.00000 0.00000 3.13168 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14091 0.00001 0.00000 0.00001 0.00001 -3.14090 D30 0.88123 0.00001 0.00000 0.00001 0.00001 0.88123 D31 3.00766 0.00000 0.00000 0.00000 0.00000 3.00767 D32 -1.16147 0.00001 0.00000 0.00001 0.00001 -1.16147 D33 3.01119 0.00000 0.00000 0.00000 0.00000 3.01120 D34 -1.14556 -0.00000 0.00000 -0.00000 -0.00000 -1.14556 D35 0.96849 0.00000 0.00000 0.00000 0.00000 0.96850 D36 -1.17287 0.00000 0.00000 0.00000 0.00000 -1.17287 D37 0.95356 -0.00000 0.00000 -0.00000 -0.00000 0.95356 D38 3.06761 0.00000 0.00000 0.00000 0.00000 3.06762 D39 -1.02052 0.00000 0.00000 0.00000 0.00000 -1.02052 D40 1.09890 0.00000 0.00000 0.00000 0.00000 1.09890 D41 -3.11908 0.00000 0.00000 0.00000 0.00000 -3.11907 D42 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D43 -1.02307 0.00000 0.00000 0.00000 0.00000 -1.02307 D44 1.04213 0.00001 0.00000 0.00001 0.00001 1.04214 D45 1.04574 0.00000 0.00000 0.00000 0.00000 1.04574 D46 -3.11802 0.00000 0.00000 0.00000 0.00000 -3.11802 D47 -1.05282 0.00000 0.00000 0.00000 0.00000 -1.05281 D48 -0.05000 0.00001 0.00000 0.00001 0.00001 -0.04999 D49 3.13897 0.00000 0.00000 0.00000 0.00000 3.13898 D50 2.02612 0.00001 0.00000 0.00001 0.00001 2.02613 D51 -1.06809 0.00000 0.00000 0.00000 0.00000 -1.06808 D52 -2.15265 0.00001 0.00000 0.00001 0.00001 -2.15263 D53 1.03633 0.00001 0.00000 0.00001 0.00001 1.03634 D54 0.99791 -0.00000 0.00000 -0.00000 -0.00000 0.99790 D55 3.09715 -0.00000 0.00000 -0.00000 -0.00000 3.09715 D56 -1.08708 -0.00000 0.00000 -0.00000 -0.00000 -1.08708 D57 -1.12094 0.00001 0.00000 0.00001 0.00001 -1.12094 D58 0.97830 0.00000 0.00000 0.00000 0.00000 0.97831 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07726 D60 3.08370 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10024 -0.00000 0.00000 -0.00000 -0.00000 -1.10024 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33409 0.00002 0.00000 0.00001 0.00001 2.33410 D64 -0.80437 0.00001 0.00000 0.00001 0.00001 -0.80436 D65 -1.81745 0.00001 0.00000 0.00001 0.00001 -1.81743 D66 1.32728 0.00001 0.00000 0.00001 0.00001 1.32729 D67 0.27155 0.00001 0.00000 0.00001 0.00001 0.27157 D68 -2.86691 0.00001 0.00000 0.00001 0.00001 -2.86690 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14150 -0.00001 0.00000 -0.00001 -0.00001 -3.14151 D71 3.09551 0.00000 0.00000 0.00000 0.00000 3.09551 D72 -0.03162 -0.00000 0.00000 -0.00000 -0.00000 -0.03163 D73 2.84478 0.00001 0.00000 0.00001 0.00001 2.84478 D74 -0.29642 0.00001 0.00000 0.00001 0.00001 -0.29642 D75 -0.31196 0.00001 0.00000 0.00001 0.00001 -0.31195 D76 2.83002 0.00001 0.00000 0.00001 0.00001 2.83003 D77 3.12825 0.00000 0.00000 0.00000 0.00000 3.12825 D78 -0.03741 0.00000 0.00000 0.00000 0.00000 -0.03740 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10380 0.00000 0.00000 0.00000 0.00000 3.10380 D81 -3.13160 -0.00001 0.00000 -0.00001 -0.00001 -3.13160 D82 0.00355 -0.00000 0.00000 -0.00000 -0.00000 0.00355 D83 0.01038 -0.00000 0.00000 -0.00000 -0.00000 0.01038 D84 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D90 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00319 D91 0.01096 -0.00000 0.00000 -0.00000 -0.00000 0.01095 D92 -3.12717 -0.00000 0.00000 -0.00000 -0.00000 -3.12717 D93 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00037 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09745 -0.00001 0.00000 -0.00001 -0.00001 -3.09746 D102 0.02936 -0.00000 0.00000 -0.00000 -0.00000 0.02936 D103 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D104 3.12595 0.00000 0.00000 0.00000 0.00000 3.12595 D105 -0.03531 0.00000 0.00000 0.00000 0.00000 -0.03530 D106 3.09457 0.00001 0.00000 0.00001 0.00001 3.09457 D107 -3.13081 -0.00000 0.00000 -0.00000 -0.00000 -3.13081 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12436 -0.00000 0.00000 -0.00000 -0.00000 -3.12436 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D114 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D122 0.00135 0.00000 0.00000 0.00000 0.00000 0.00135 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.057424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996944 7.965132 6.677723 2 9 0 -2.064855 10.761793 2.810253 3 9 0 2.431110 9.545949 0.021321 4 8 0 1.047361 8.400819 4.457074 5 7 0 1.086851 11.118003 5.116917 6 7 0 2.048817 10.818283 6.013434 7 7 0 2.793046 12.359002 4.529032 8 7 0 -0.522415 7.364512 6.468735 9 7 0 3.815419 4.326505 11.957407 10 6 0 3.045679 11.590449 5.619610 11 6 0 1.551747 12.027034 4.236617 12 6 0 -0.157790 10.397454 5.118183 13 6 0 -0.094040 9.162397 4.175705 14 6 0 -1.385862 8.298744 4.350050 15 6 0 -1.352789 7.072296 3.431212 16 6 0 -1.511353 7.858518 5.780013 17 6 0 -2.201900 7.298634 8.045318 18 6 0 -0.884628 7.048360 7.757607 19 6 0 3.017985 4.795829 11.243372 20 6 0 0.116403 6.480718 8.667281 21 6 0 -0.083549 6.468633 10.054851 22 6 0 0.862711 5.915255 10.902615 23 6 0 2.038958 5.367526 10.371351 24 6 0 2.254120 5.385502 8.986894 25 6 0 1.299344 5.938028 8.146759 26 6 0 0.035808 9.647230 2.740846 27 6 0 1.181605 9.353705 2.002306 28 6 0 1.319243 9.842488 0.710559 29 6 0 0.345605 10.629839 0.110727 30 6 0 -0.802598 10.930367 0.837567 31 6 0 -0.936999 10.438458 2.126570 32 1 0 3.990412 11.603994 6.145086 33 1 0 0.956535 12.408404 3.418838 34 1 0 0.910584 8.009069 5.339240 35 1 0 -2.250809 8.919902 4.099900 36 1 0 -2.739801 7.104298 8.962396 37 1 0 -0.977523 6.916019 10.479019 38 1 0 0.706949 5.910959 11.976680 39 1 0 3.168023 4.963933 8.580685 40 1 0 1.457857 5.949631 7.073677 41 1 0 1.964764 8.754874 2.450562 42 1 0 0.490486 10.996531 -0.899744 43 1 0 -1.596139 11.541102 0.419684 44 1 0 -0.968074 11.065839 4.821464 45 1 0 -0.326673 10.073137 6.146794 46 1 0 -0.459066 6.479608 3.637317 47 1 0 -2.235659 6.446520 3.587382 48 1 0 -1.327316 7.381732 2.383068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862863 0.000000 3 F 8.733294 5.428639 0.000000 4 O 4.634383 4.239353 4.785602 0.000000 5 N 5.390185 3.921841 5.499407 2.796433 0.000000 6 N 5.834505 5.214006 6.137621 3.044553 1.348686 7 N 7.579377 5.394857 5.325760 4.326640 2.190157 8 N 2.554939 5.225431 7.419644 2.754071 4.301842 9 N 9.355371 12.635704 13.100727 8.973136 10.018076 10 C 7.125715 5.890392 5.991536 3.939353 2.076755 11 C 6.568762 4.088418 4.969686 3.667757 1.348107 12 C 4.050821 3.015988 5.779746 2.424048 1.438167 13 C 4.015021 2.882124 4.876720 1.400702 2.470784 14 C 2.850429 2.983055 5.904463 2.437714 3.827612 15 C 3.747030 3.808546 5.662526 2.928837 5.016093 16 C 1.739031 4.189851 7.180039 2.931088 4.220735 17 C 1.716575 6.278389 9.534135 4.964676 5.829151 18 C 2.543324 6.297526 8.779646 4.056506 5.236599 19 C 8.189566 11.512840 12.200101 7.933041 9.012913 20 C 3.981802 7.575637 9.460768 4.720096 5.920411 21 C 4.704505 8.651069 10.791899 6.028881 6.882563 22 C 6.078539 9.876533 11.577753 6.910652 7.784159 23 C 6.763930 10.154290 11.168532 6.720327 7.847520 24 C 6.289709 9.257914 9.885451 5.573838 7.014329 25 C 4.972454 7.941338 8.962183 4.443265 6.004768 26 C 5.246526 2.379045 3.625403 2.349940 2.985561 27 C 6.422455 3.629738 2.350004 2.636646 3.580855 28 C 7.600065 4.087292 1.341354 4.023520 4.593140 29 C 7.835735 3.621488 2.352050 4.934747 5.084259 30 C 6.907619 2.348020 3.611058 4.787671 4.681673 31 C 5.574380 1.357950 4.070971 3.677079 3.674225 32 H 7.896085 6.963955 6.645861 4.665968 3.118330 33 H 6.781813 3.494353 4.680933 4.140884 2.136724 34 H 4.130647 4.777710 5.740580 0.974881 3.121853 35 H 2.848416 2.256177 6.240761 3.357819 4.123827 36 H 2.454972 7.188998 10.613331 6.026731 6.748393 37 H 4.430411 8.647673 11.309233 6.524462 7.118318 38 H 6.783611 10.734844 12.614138 7.928414 8.620555 39 H 7.115847 9.710618 9.736561 5.771790 7.362170 40 H 4.905535 7.330975 7.975991 3.608800 5.538828 41 H 6.565906 4.516075 2.597015 2.234519 3.669408 42 H 8.875221 4.510981 2.592020 5.978572 6.047364 43 H 7.342539 2.557702 4.511991 5.757603 5.425997 44 H 4.144442 2.310919 6.075022 3.361115 2.076712 45 H 3.443242 3.824661 6.738302 2.745864 2.037264 46 H 4.229855 4.647549 5.552566 2.575340 5.108208 47 H 3.526463 4.388017 6.640933 3.918402 5.933069 48 H 4.644574 3.485866 4.938365 3.313477 5.221288 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329788 6.300767 0.000000 9 N 8.977466 10.988495 7.627045 0.000000 10 C 1.321011 1.357888 5.595610 9.670835 0.000000 11 C 2.205728 1.317776 5.569884 11.137009 2.082093 12 C 2.418199 3.591964 3.340012 9.970848 3.454979 13 C 3.272772 4.321850 2.945145 9.961155 4.223521 14 C 4.572958 5.829323 2.471266 10.035133 5.664420 15 C 5.680776 6.807527 3.162508 10.341458 6.674527 16 C 4.635677 6.351942 1.302450 8.888747 5.892332 17 C 5.880908 7.932282 2.304479 7.768277 7.200057 18 C 5.085230 7.221628 1.375624 6.865658 6.375650 19 C 8.035016 10.116054 6.475316 1.168766 8.820108 20 C 5.439816 7.670968 2.454136 5.398916 6.631614 21 C 6.308684 8.573560 3.722288 4.838428 7.463004 22 C 7.025000 9.266641 4.866026 3.514996 8.055018 23 C 6.978702 9.142324 5.077302 2.599061 7.894130 24 C 6.196671 8.294136 4.238721 3.518960 7.103980 25 C 5.378631 7.519841 2.858221 4.842384 6.433197 26 C 4.016640 4.260713 4.406764 11.293386 4.595944 27 C 4.357315 4.244161 5.177794 11.459222 4.643564 28 C 5.441042 4.804756 6.533656 12.772963 5.489511 29 C 6.146413 5.338670 7.200006 13.860573 6.209748 30 C 5.910392 5.347577 6.671122 13.732732 6.173563 31 C 4.916002 4.834620 5.336237 12.513466 5.421267 32 H 2.098681 2.148337 6.200287 9.315340 1.081124 33 H 3.233186 2.146565 6.077006 12.099482 3.142764 34 H 3.105124 4.808536 1.935123 8.111688 4.178937 35 H 5.074668 6.119808 3.319332 10.937955 6.123245 36 H 6.739505 8.824910 3.347067 7.723804 8.048078 37 H 6.657916 8.902000 4.060868 5.644778 7.851770 38 H 7.838542 10.069584 5.827659 3.489048 8.839604 39 H 6.489747 8.440590 4.882873 3.496811 7.259039 40 H 5.017680 7.024100 2.507852 5.660694 6.037740 41 H 4.118104 4.242150 4.925939 10.649671 4.387679 42 H 7.088878 6.052249 8.277198 14.861048 7.027355 43 H 6.715520 6.068002 7.428849 14.644263 6.970520 44 H 3.253261 3.987958 4.075774 10.918888 4.125829 45 H 2.493187 4.192253 2.734704 9.162092 3.735361 46 H 5.546126 6.777807 2.967153 9.598488 6.506414 47 H 6.584434 7.818698 3.475645 10.543592 7.647384 48 H 6.032223 6.808507 4.164233 11.289381 6.878342 11 12 13 14 15 11 C 0.000000 12 C 2.520954 0.000000 13 C 3.304310 1.554893 0.000000 14 C 4.747901 2.550054 1.563681 0.000000 15 C 5.799520 3.915428 2.550930 1.532818 0.000000 16 C 5.398257 2.952346 2.506528 1.501447 2.481966 17 C 7.138196 4.727493 4.784412 3.914224 4.697041 18 C 6.566619 4.325654 4.233699 3.664170 4.351717 19 C 10.175204 8.887164 8.871500 8.898436 9.236655 20 C 7.242418 5.292646 5.235451 4.919401 5.470366 21 C 8.211082 6.309662 6.466903 6.131075 6.771113 22 C 9.069958 7.388585 7.530645 7.326200 7.878391 23 C 9.067601 7.597476 7.572104 7.521801 7.910481 24 C 8.195634 6.775242 6.551819 6.575468 6.835252 25 C 7.240781 5.584084 5.301636 5.215200 5.527817 26 C 3.193566 2.500409 1.520113 2.535566 3.005843 27 C 3.503689 3.548532 2.527357 3.635482 3.697263 28 C 4.154441 4.681535 3.803568 4.790265 4.713351 29 C 4.519945 5.038058 4.344045 5.138467 5.154249 30 C 4.277752 4.361588 3.843298 4.427547 4.681284 31 C 3.629012 3.091698 2.556925 3.118288 3.634009 32 H 3.125428 4.440478 5.150009 6.561338 7.513401 33 H 1.080963 2.858918 3.494726 4.821129 5.814394 34 H 4.215556 2.625771 1.921783 2.517156 3.104992 35 H 4.912474 2.756953 2.171683 1.093868 2.160378 36 H 8.061247 5.682397 5.843649 4.953139 5.702528 37 H 8.455014 6.444448 6.749705 6.296263 7.059520 38 H 9.900941 8.241079 8.489325 8.261165 8.866580 39 H 8.448117 7.250731 6.904492 7.053872 7.169380 40 H 6.707648 5.120293 4.596574 4.585108 4.735785 41 H 3.750681 3.784113 2.716775 3.878505 3.846934 42 H 5.345130 6.082319 5.428250 6.193470 6.128169 43 H 4.971347 5.045064 4.692785 5.099498 5.394326 44 H 2.759609 1.091486 2.191810 2.837886 4.246080 45 H 3.315864 1.091671 2.183748 2.738365 4.175206 46 H 5.930975 4.199197 2.760519 2.162451 1.092016 47 H 6.775551 4.719192 3.508368 2.175902 1.093364 48 H 5.770916 4.235944 2.811634 2.171026 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433502 0.000000 18 C 2.227110 1.371357 0.000000 19 C 7.729376 6.613530 5.696915 0.000000 20 C 3.589462 2.535814 1.466897 4.230162 0.000000 21 C 4.716423 3.035545 2.501028 3.718920 1.401955 22 C 5.971055 4.412451 3.772028 2.452434 2.423518 23 C 6.315863 5.208117 4.266640 1.430297 2.799869 24 C 5.529800 4.939915 3.758722 2.454158 2.423115 25 C 4.146056 3.757692 2.480728 3.721203 1.401715 26 C 3.850939 6.217770 5.724440 10.233396 6.719815 27 C 4.874287 7.224224 6.535092 10.466318 7.335571 28 C 6.135779 8.524573 7.894624 11.802315 8.721110 29 C 6.577942 8.974656 8.533185 12.849633 9.512222 30 C 5.862283 8.191411 7.934964 12.669261 9.052533 31 C 4.509282 6.818361 6.572982 11.427915 7.717141 32 H 6.665679 7.777643 6.864404 8.560913 6.900534 33 H 5.689207 7.582202 7.137567 11.109644 7.961748 34 H 2.466318 4.185109 3.161368 7.044488 3.747324 35 H 2.120404 4.265821 4.329889 9.787612 5.693354 36 H 3.493636 1.080803 2.212761 6.609386 2.938341 37 H 4.822233 2.751071 2.726211 4.587322 2.160684 38 H 6.863856 5.083566 4.650524 2.668734 3.409617 39 H 6.174054 5.879926 4.631013 2.672203 3.408889 40 H 3.759471 4.019666 2.676229 4.599088 2.149681 41 H 4.896130 7.126221 6.260667 9.700351 6.872832 42 H 7.646805 10.046767 9.613985 13.866946 10.585861 43 H 6.503979 8.747330 8.633429 13.562487 9.826655 44 H 3.391295 5.109540 4.976750 9.820518 6.081919 45 H 2.538214 3.849511 3.472075 8.062990 4.410741 46 H 2.756782 4.810275 4.181073 8.530947 5.062776 47 H 2.706656 4.538769 4.424734 9.430786 5.598101 48 H 3.435175 5.729998 5.403034 10.201643 6.510567 21 22 23 24 25 21 C 0.000000 22 C 1.385763 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788979 2.426241 1.401192 0.000000 25 C 2.415522 2.790324 2.412739 1.386618 0.000000 26 C 7.975737 9.012539 8.975136 7.880124 6.676720 27 C 8.646833 9.546734 9.309435 8.104406 7.031004 28 C 10.033271 10.932044 10.671185 9.446505 8.398945 29 C 10.788207 11.788111 11.655033 10.484839 9.354171 30 C 10.265594 11.367928 11.397924 10.319913 9.097576 31 C 8.907611 10.035800 10.126554 9.098333 7.842052 32 H 7.632519 8.048499 7.782224 7.054093 6.584201 33 H 8.966567 9.908416 9.954046 9.055834 8.021005 34 H 5.059469 5.944534 5.794231 4.689731 3.510343 35 H 6.794643 8.062186 8.387644 7.527888 6.154042 36 H 2.941633 4.261029 5.276180 5.281488 4.282539 37 H 1.085939 2.137153 3.392430 3.874589 3.402943 38 H 2.151584 1.085309 2.155608 3.407149 3.875558 39 H 3.874275 3.407467 2.155031 1.085331 2.151538 40 H 3.395982 3.875067 3.398702 2.147715 1.084789 41 H 8.200469 8.984161 8.615018 7.359351 6.389372 42 H 11.867372 12.855099 12.693346 11.503898 10.396245 43 H 10.993376 12.148578 12.262245 11.230005 9.974264 44 H 7.021754 8.176838 8.503779 7.745940 6.518682 45 H 5.322073 6.428098 6.751730 6.058101 4.872670 46 H 6.428520 7.406088 7.268016 6.097247 4.870357 47 H 6.816173 7.962083 8.090662 7.102014 5.791608 48 H 7.825405 8.917929 8.899522 7.773168 6.496442 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824717 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.572850 5.487789 6.306515 7.116677 7.183069 33 H 2.988560 3.374671 3.748367 3.805277 3.455735 34 H 3.193815 3.607856 4.995310 5.875797 5.633297 35 H 2.757653 4.045930 5.008400 5.057544 4.096596 36 H 7.271739 8.299404 9.595121 10.015050 9.187187 37 H 8.268353 9.080683 10.452855 11.092547 10.445247 38 H 9.985528 10.562477 11.948109 12.774945 12.310687 39 H 8.114663 8.154203 9.442308 10.573965 10.550832 40 H 5.870935 6.114150 7.460752 8.463104 8.294965 41 H 2.145095 1.082991 2.151096 3.407638 3.872056 42 H 3.909123 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386643 2.167077 1.085048 44 H 2.710941 3.937026 4.860859 4.909878 3.989633 45 H 3.451561 4.468699 5.684619 6.098852 5.399004 46 H 3.329023 3.691273 4.799715 5.505339 5.269333 47 H 4.015063 4.758349 5.696143 6.020816 5.451608 48 H 2.668069 3.213773 3.982071 4.302604 3.905984 31 32 33 34 35 31 C 0.000000 32 H 6.464234 0.000000 33 H 3.022601 4.157392 0.000000 34 H 4.431337 4.801897 4.800438 0.000000 35 H 2.815340 7.095067 4.787541 3.515678 0.000000 36 H 7.816344 8.572063 8.516307 5.222182 5.213386 37 H 9.064912 8.089527 9.151668 5.583640 6.806612 38 H 10.964738 8.786311 10.747824 6.964132 8.935644 39 H 9.406234 7.120314 9.324993 4.987570 8.067892 40 H 7.096391 6.264817 7.438072 2.747556 5.605360 41 H 3.370409 5.086280 3.911824 3.164172 4.529747 42 H 3.392305 7.889748 4.567356 6.930103 6.068239 43 H 2.136293 7.999609 4.032777 6.554460 4.565443 44 H 2.767134 5.160249 2.733855 3.625092 2.602136 45 H 4.082666 4.580475 3.813377 2.538371 3.036779 46 H 4.264185 7.235060 6.099368 2.666784 3.062574 47 H 4.444779 8.479702 6.764804 3.925483 2.525969 48 H 3.092201 7.762635 5.617493 3.760413 2.483206 36 37 38 39 40 36 H 0.000000 37 H 2.332642 0.000000 38 H 4.731813 2.467910 0.000000 39 H 6.295177 4.959825 4.299596 0.000000 40 H 4.745614 4.296665 4.960322 2.483414 0.000000 41 H 8.201300 8.746117 10.020822 7.307358 5.431347 42 H 11.083593 12.177104 13.846016 11.551622 9.485907 43 H 9.693870 11.088927 13.060125 11.513398 9.212332 44 H 5.998345 7.016339 8.976391 8.274799 6.093701 45 H 4.750242 5.399923 7.237379 6.651368 4.587696 46 H 5.826530 6.875182 8.439663 6.315848 3.970395 47 H 5.438529 7.021252 8.906519 7.505393 5.103255 48 H 6.734956 8.116875 9.916592 8.028966 5.640028 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.423040 5.904610 4.471690 0.000000 45 H 4.544297 7.153608 6.047004 1.775768 0.000000 46 H 3.529897 6.472184 6.104492 4.763908 4.385026 47 H 4.925892 6.947573 6.033081 4.946498 4.831891 48 H 3.567613 5.210377 4.607331 4.432547 4.733981 46 47 48 46 H 0.000000 47 H 1.777603 0.000000 48 H 1.772238 1.774847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343113 0.0739961 0.0660881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0077703426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9534035798 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000247 0.000367 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245567 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003611 -0.000017986 0.000002007 2 9 -0.000001498 -0.000002334 0.000000035 3 9 -0.000000890 0.000000890 0.000001601 4 8 -0.000001043 -0.000006220 -0.000001700 5 7 -0.000011326 0.000015577 0.000011259 6 7 0.000002324 -0.000005229 -0.000003006 7 7 -0.000002342 -0.000001172 -0.000000200 8 7 0.000002137 -0.000000946 -0.000000701 9 7 -0.009852945 0.005798126 -0.008820172 10 6 -0.000000286 0.000000214 0.000001150 11 6 0.000002777 -0.000004212 -0.000004902 12 6 -0.000000559 -0.000009837 -0.000000696 13 6 0.000002374 -0.000012734 -0.000003290 14 6 -0.000000670 -0.000009250 -0.000004019 15 6 -0.000005492 -0.000004360 0.000003046 16 6 0.000008242 0.000010526 0.000003780 17 6 -0.000003894 0.000014826 0.000005090 18 6 0.000010435 -0.000013548 -0.000003430 19 6 0.009587456 -0.005639850 0.008584327 20 6 -0.000028122 0.000013175 -0.000021862 21 6 0.000017988 -0.000022466 0.000041068 22 6 -0.000127679 0.000061894 0.000057597 23 6 0.000313914 -0.000185642 0.000282829 24 6 0.000024690 0.000003354 -0.000151425 25 6 0.000044951 -0.000011270 0.000015577 26 6 0.000009991 0.000026088 0.000009188 27 6 -0.000005592 -0.000012911 -0.000004377 28 6 0.000002188 -0.000000594 -0.000001039 29 6 -0.000001160 -0.000002113 -0.000000815 30 6 0.000000310 -0.000000820 -0.000000487 31 6 0.000004104 0.000005495 0.000001749 32 1 -0.000001318 0.000001301 0.000001334 33 1 -0.000002580 0.000004692 0.000003741 34 1 0.000004034 0.000007874 -0.000000897 35 1 0.000006228 0.000006511 -0.000005099 36 1 -0.000001803 -0.000000340 -0.000000175 37 1 0.000001831 -0.000005220 0.000003651 38 1 0.000000742 -0.000003542 -0.000005391 39 1 -0.000003047 0.000003286 0.000004421 40 1 0.000004286 -0.000003086 0.000001997 41 1 0.000001089 0.000001176 0.000000275 42 1 0.000001074 0.000000915 0.000000471 43 1 0.000000560 0.000000080 -0.000000096 44 1 -0.000001679 -0.000002537 -0.000001961 45 1 0.000000985 0.000003103 0.000001404 46 1 0.000000590 -0.000000717 0.000000105 47 1 0.000000329 -0.000000155 -0.000002308 48 1 0.000001906 -0.000000011 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.009852945 RMS 0.001679497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439204 RMS 0.000895886 Search for a local minimum. Step number 83 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 ITU= -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314101 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71773 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59150 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86078 0.00000 0.00000 0.00000 0.00000 1.86078 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26122 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.89896 0.00000 0.00000 0.00001 0.00001 1.89897 A26 1.93047 -0.00000 0.00000 -0.00001 -0.00001 1.93046 A27 1.93613 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91471 0.00000 0.00000 0.00001 0.00001 1.91473 A29 1.89032 -0.00000 0.00000 -0.00001 -0.00001 1.89032 A30 1.91570 -0.00000 0.00000 -0.00001 -0.00001 1.91569 A31 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A32 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93361 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11218 0.00000 0.00000 0.00000 0.00000 2.11218 A44 2.24370 0.00000 0.00000 0.00001 0.00001 2.24371 A45 1.99057 0.00001 0.00000 0.00002 0.00002 1.99059 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20933 -0.00000 0.00000 -0.00001 -0.00001 2.20932 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07666 0.00002 0.00000 0.00008 0.00008 2.07674 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09492 0.00000 0.00000 0.00001 0.00001 2.09492 A53 2.08025 -0.00001 0.00000 -0.00003 -0.00003 2.08021 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 A65 2.09786 -0.00001 0.00000 -0.00003 -0.00003 2.09783 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09500 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 -3.13964 -0.00000 0.00000 -0.00001 -0.00001 -3.13966 D3 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D4 -3.10415 -0.00000 0.00000 -0.00001 -0.00001 -3.10416 D5 1.19142 -0.00000 0.00000 -0.00002 -0.00002 1.19141 D6 -0.92661 -0.00001 0.00000 -0.00002 -0.00002 -0.92663 D7 -3.03025 -0.00000 0.00000 -0.00001 -0.00001 -3.03026 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04851 -0.00000 0.00000 -0.00001 -0.00001 3.04850 D10 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12929 0.00000 0.00000 0.00001 0.00001 3.12929 D12 -3.03872 0.00000 0.00000 0.00001 0.00001 -3.03870 D13 0.10564 0.00001 0.00000 0.00002 0.00002 0.10566 D14 -1.58851 0.00001 0.00000 0.00002 0.00002 -1.58849 D15 2.55447 0.00001 0.00000 0.00002 0.00002 2.55449 D16 0.50222 0.00001 0.00000 0.00002 0.00002 0.50224 D17 1.42439 0.00000 0.00000 0.00000 0.00000 1.42439 D18 -0.71582 0.00000 0.00000 0.00000 0.00000 -0.71581 D19 -2.76807 0.00000 0.00000 0.00000 0.00000 -2.76806 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13408 D26 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D27 3.13168 0.00000 0.00000 0.00001 0.00001 3.13169 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14090 0.00000 0.00000 0.00001 0.00001 -3.14089 D30 0.88123 0.00000 0.00000 0.00000 0.00000 0.88124 D31 3.00767 0.00000 0.00000 0.00001 0.00001 3.00767 D32 -1.16147 0.00000 0.00000 0.00000 0.00000 -1.16147 D33 3.01120 0.00000 0.00000 0.00000 0.00000 3.01120 D34 -1.14556 0.00000 0.00000 0.00001 0.00001 -1.14555 D35 0.96850 0.00000 0.00000 0.00000 0.00000 0.96850 D36 -1.17287 0.00000 0.00000 0.00001 0.00001 -1.17286 D37 0.95356 0.00000 0.00000 0.00001 0.00001 0.95357 D38 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D39 -1.02052 0.00000 0.00000 0.00002 0.00002 -1.02050 D40 1.09890 0.00000 0.00000 0.00001 0.00001 1.09892 D41 -3.11907 0.00001 0.00000 0.00002 0.00002 -3.11905 D42 3.14069 0.00000 0.00000 0.00002 0.00002 3.14071 D43 -1.02307 0.00000 0.00000 0.00001 0.00001 -1.02306 D44 1.04214 0.00001 0.00000 0.00002 0.00002 1.04216 D45 1.04574 0.00000 0.00000 0.00001 0.00001 1.04576 D46 -3.11802 0.00000 0.00000 0.00001 0.00001 -3.11801 D47 -1.05281 0.00000 0.00000 0.00002 0.00002 -1.05280 D48 -0.04999 0.00001 0.00000 0.00004 0.00004 -0.04996 D49 3.13898 0.00000 0.00000 0.00002 0.00002 3.13899 D50 2.02613 0.00001 0.00000 0.00004 0.00004 2.02617 D51 -1.06808 0.00000 0.00000 0.00001 0.00001 -1.06807 D52 -2.15263 0.00001 0.00000 0.00004 0.00004 -2.15259 D53 1.03634 0.00000 0.00000 0.00002 0.00002 1.03635 D54 0.99790 0.00000 0.00000 0.00001 0.00001 0.99791 D55 3.09715 0.00000 0.00000 0.00001 0.00001 3.09716 D56 -1.08708 0.00000 0.00000 0.00001 0.00001 -1.08708 D57 -1.12094 -0.00000 0.00000 -0.00000 -0.00000 -1.12094 D58 0.97831 -0.00000 0.00000 -0.00000 -0.00000 0.97831 D59 3.07726 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10024 0.00000 0.00000 0.00000 0.00000 -1.10023 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33410 0.00001 0.00000 0.00005 0.00005 2.33415 D64 -0.80436 0.00001 0.00000 0.00003 0.00003 -0.80433 D65 -1.81743 0.00001 0.00000 0.00005 0.00005 -1.81738 D66 1.32729 0.00001 0.00000 0.00003 0.00003 1.32732 D67 0.27157 0.00001 0.00000 0.00005 0.00005 0.27161 D68 -2.86690 0.00001 0.00000 0.00003 0.00003 -2.86687 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14152 D71 3.09551 0.00000 0.00000 0.00001 0.00001 3.09552 D72 -0.03163 -0.00000 0.00000 -0.00001 -0.00001 -0.03164 D73 2.84478 0.00001 0.00000 0.00004 0.00004 2.84482 D74 -0.29642 0.00001 0.00000 0.00005 0.00005 -0.29637 D75 -0.31195 0.00002 0.00000 0.00005 0.00005 -0.31190 D76 2.83003 0.00002 0.00000 0.00006 0.00006 2.83010 D77 3.12825 0.00000 0.00000 0.00001 0.00001 3.12826 D78 -0.03740 0.00000 0.00000 0.00001 0.00001 -0.03739 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10380 0.00000 0.00000 0.00000 0.00000 3.10380 D81 -3.13160 -0.00000 0.00000 -0.00002 -0.00002 -3.13162 D82 0.00355 -0.00000 0.00000 -0.00001 -0.00001 0.00354 D83 0.01038 -0.00000 0.00000 -0.00001 -0.00001 0.01037 D84 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13726 0.00000 0.00000 0.00000 0.00000 3.13727 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D90 0.00319 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D91 0.01095 -0.00000 0.00000 -0.00001 -0.00001 0.01095 D92 -3.12717 -0.00000 0.00000 -0.00000 -0.00000 -3.12718 D93 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13904 0.00000 0.00000 0.00001 0.00001 3.13905 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09746 -0.00001 0.00000 -0.00002 -0.00002 -3.09748 D102 0.02936 -0.00000 0.00000 -0.00002 -0.00002 0.02934 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12595 0.00000 0.00000 0.00001 0.00001 3.12596 D105 -0.03530 0.00000 0.00000 0.00001 0.00001 -0.03529 D106 3.09457 0.00001 0.00000 0.00002 0.00002 3.09459 D107 -3.13081 -0.00000 0.00000 -0.00001 -0.00001 -3.13082 D108 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12436 -0.00000 0.00000 -0.00001 -0.00001 -3.12437 D113 -3.14098 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13143 0.00000 0.00000 0.00001 0.00001 3.13144 D122 0.00135 0.00000 0.00000 0.00000 0.00000 0.00136 D123 -0.01002 0.00000 0.00000 0.00001 0.00001 -0.01002 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032963 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-9.177212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996423 7.964605 6.678297 2 9 0 -2.064743 10.761486 2.810914 3 9 0 2.430927 9.545820 0.021434 4 8 0 1.047742 8.400614 4.457349 5 7 0 1.087144 11.117781 5.117250 6 7 0 2.049221 10.818068 6.013653 7 7 0 2.793218 12.358874 4.529225 8 7 0 -0.521847 7.364207 6.469158 9 7 0 3.797976 4.337497 11.940944 10 6 0 3.046005 11.590292 5.619748 11 6 0 1.551903 12.026864 4.236931 12 6 0 -0.157455 10.397166 5.118621 13 6 0 -0.093729 9.162137 4.176105 14 6 0 -1.385493 8.298410 4.350541 15 6 0 -1.352429 7.071974 3.431684 16 6 0 -1.510858 7.858145 5.780504 17 6 0 -2.201269 7.298149 8.045831 18 6 0 -0.883983 7.047998 7.758036 19 6 0 3.018517 4.796124 11.243111 20 6 0 0.117124 6.480447 8.667632 21 6 0 -0.082844 6.468294 10.055273 22 6 0 0.863410 5.915054 10.903009 23 6 0 2.039873 5.367441 10.371580 24 6 0 2.255045 5.385499 8.986922 25 6 0 1.300162 5.937926 8.146964 26 6 0 0.035953 9.647005 2.741244 27 6 0 1.181671 9.353521 2.002566 28 6 0 1.319139 9.842320 0.710806 29 6 0 0.345403 10.629645 0.111098 30 6 0 -0.802723 10.930131 0.838078 31 6 0 -0.936954 10.438205 2.127092 32 1 0 3.990795 11.603861 6.145121 33 1 0 0.956585 12.408242 3.419234 34 1 0 0.911076 8.008850 5.339517 35 1 0 -2.250491 8.919528 4.100466 36 1 0 -2.739110 7.103749 8.962932 37 1 0 -0.976873 6.915546 10.479455 38 1 0 0.707667 5.910691 11.977066 39 1 0 3.168980 4.964085 8.580651 40 1 0 1.458603 5.949620 7.073875 41 1 0 1.964901 8.754707 2.450720 42 1 0 0.490151 10.996351 -0.899386 43 1 0 -1.596334 11.540843 0.420295 44 1 0 -0.967806 11.065514 4.822001 45 1 0 -0.326217 10.072815 6.147242 46 1 0 -0.458662 6.479327 3.637713 47 1 0 -2.235257 6.446152 3.587910 48 1 0 -1.327050 7.381430 2.383545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862841 0.000000 3 F 8.733280 5.428637 0.000000 4 O 4.634434 4.239342 4.785607 0.000000 5 N 5.390260 3.921801 5.499469 2.796429 0.000000 6 N 5.834597 5.213966 6.137671 3.044524 1.348688 7 N 7.579449 5.394814 5.325852 4.326624 2.190154 8 N 2.554944 5.225398 7.419667 2.754110 4.301839 9 N 9.328195 12.609384 13.079379 8.948570 9.994181 10 C 7.125803 5.890349 5.991603 3.939324 2.076755 11 C 6.568827 4.088378 4.969776 3.667758 1.348108 12 C 4.050886 3.015955 5.779778 2.424046 1.438163 13 C 4.015057 2.882110 4.876719 1.400704 2.470781 14 C 2.850432 2.983048 5.904428 2.437721 3.827614 15 C 3.746999 3.808575 5.662464 2.928838 5.016094 16 C 1.739042 4.189826 7.180028 2.931117 4.220752 17 C 1.716561 6.278351 9.534160 4.964745 5.829222 18 C 2.543306 6.297476 8.779678 4.056558 5.236623 19 C 8.188791 11.512038 12.199627 7.932394 9.012198 20 C 3.981752 7.575551 9.460810 4.720124 5.920390 21 C 4.704451 8.651021 10.792040 6.029000 6.882635 22 C 6.078418 9.876436 11.577920 6.910754 7.784178 23 C 6.763865 10.154174 11.168585 6.720311 7.847425 24 C 6.289630 9.257693 9.885300 5.573646 7.014086 25 C 4.972429 7.941206 8.962130 4.443176 6.004619 26 C 5.246537 2.379043 3.625398 2.349941 2.985564 27 C 6.422462 3.629738 2.350000 2.636651 3.580895 28 C 7.600054 4.087294 1.341350 4.023525 4.593187 29 C 7.835709 3.621490 2.352048 4.934750 5.084291 30 C 6.907591 2.348024 3.611055 4.787671 4.681679 31 C 5.574368 1.357952 4.070966 3.677076 3.674213 32 H 7.896181 6.963912 6.645921 4.665933 3.118330 33 H 6.781864 3.494321 4.681046 4.140903 2.136726 34 H 4.130719 4.777691 5.740577 0.974872 3.121835 35 H 2.848422 2.256159 6.240706 3.357823 4.123830 36 H 2.454962 7.188959 10.613358 6.026805 6.748477 37 H 4.430339 8.647614 11.309361 6.524588 7.118440 38 H 6.783495 10.734748 12.614314 7.928525 8.620607 39 H 7.115775 9.710385 9.736385 5.771569 7.361872 40 H 4.905497 7.330815 7.975900 3.608654 5.538615 41 H 6.565927 4.516075 2.597012 2.234530 3.669463 42 H 8.875188 4.510984 2.592019 5.978576 6.047401 43 H 7.342500 2.557707 4.511988 5.757601 5.425995 44 H 4.144486 2.310881 6.075055 3.361115 2.076709 45 H 3.443337 3.824634 6.738330 2.745861 2.037259 46 H 4.229826 4.647578 5.552529 2.575345 5.108209 47 H 3.526409 4.388041 6.640856 3.918409 5.933072 48 H 4.644544 3.485917 4.938274 3.313463 5.221283 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329784 6.300769 0.000000 9 N 8.954816 10.967480 7.600150 0.000000 10 C 1.321011 1.357889 5.595611 9.650182 0.000000 11 C 2.205732 1.317774 5.569888 11.114091 2.082095 12 C 2.418194 3.591957 3.339996 9.945306 3.454973 13 C 3.272755 4.321838 2.945154 9.935555 4.223503 14 C 4.572951 5.829316 2.471266 10.008566 5.664411 15 C 5.680757 6.807517 3.162517 10.315597 6.674507 16 C 4.635695 6.351955 1.302444 8.861698 5.892348 17 C 5.881007 7.932361 2.304499 7.741337 7.200156 18 C 5.085271 7.221664 1.375622 6.838441 6.375697 19 C 8.034337 10.115444 6.474554 1.142307 8.819506 20 C 5.439813 7.670971 2.454099 5.371730 6.631626 21 C 6.308798 8.573673 3.722312 4.812152 7.463139 22 C 7.025062 9.266720 4.866006 3.489652 8.055116 23 C 6.978606 9.142252 5.077241 2.571890 7.894053 24 C 6.196410 8.293892 4.238579 3.493593 7.103726 25 C 5.378466 7.519697 2.858151 4.816091 6.433043 26 C 4.016628 4.260707 4.406773 11.268459 4.595930 27 C 4.357335 4.244200 5.177817 11.435773 4.643587 28 C 5.441074 4.804817 6.533673 12.750047 5.489552 29 C 6.146434 5.338714 7.200009 13.836786 6.209776 30 C 5.910391 5.347584 6.671114 13.707767 6.173564 31 C 4.915983 4.834603 5.336227 12.487990 5.421247 32 H 2.098681 2.148339 6.200290 9.296708 1.081124 33 H 3.233190 2.146564 6.077013 12.076009 3.142767 34 H 3.105083 4.808507 1.935181 8.086524 4.178897 35 H 5.074669 6.119798 3.319328 10.911098 6.123241 36 H 6.739623 8.825007 3.347088 7.697675 8.048199 37 H 6.658101 8.902171 4.060890 5.619740 7.851978 38 H 7.838649 10.069704 5.827647 3.467889 8.839750 39 H 6.489412 8.440270 4.882744 3.475603 7.258698 40 H 5.017439 7.023887 2.507772 5.635598 6.037509 41 H 4.118138 4.242206 4.925977 10.627147 4.387718 42 H 7.088907 6.052306 8.277201 14.837659 7.027395 43 H 6.715514 6.068001 7.428832 14.618896 6.970514 44 H 3.253262 3.987956 4.075743 10.893037 4.125830 45 H 2.493181 4.192245 2.734676 9.136182 3.735354 46 H 5.546102 6.777801 2.967169 9.573403 6.506391 47 H 6.584423 7.818690 3.475657 10.517581 7.647370 48 H 6.032195 6.808487 4.164239 11.263894 6.878310 11 12 13 14 15 11 C 0.000000 12 C 2.520952 0.000000 13 C 3.304310 1.554894 0.000000 14 C 4.747903 2.550060 1.563684 0.000000 15 C 5.799526 3.915434 2.550935 1.532819 0.000000 16 C 5.398273 2.952358 2.506542 1.501447 2.481959 17 C 7.138261 4.727540 4.784449 3.914227 4.697024 18 C 6.566645 4.325653 4.233712 3.664159 4.351705 19 C 10.174533 8.886385 8.870779 8.897687 9.235965 20 C 7.242406 5.292595 5.235431 4.919361 5.470342 21 C 8.211164 6.309686 6.466957 6.131084 6.771131 22 C 9.069997 7.388548 7.530664 7.326171 7.878395 23 C 9.067521 7.597365 7.572046 7.521743 7.910455 24 C 8.195398 6.775006 6.551618 6.575302 6.835110 25 C 7.240643 5.583936 5.301528 5.215118 5.527764 26 C 3.193574 2.500415 1.520111 2.535558 3.005843 27 C 3.503744 3.548557 2.527359 3.635462 3.697228 28 C 4.154511 4.681561 3.803569 4.790236 4.713307 29 C 4.519995 5.038075 4.344041 5.138438 5.154216 30 C 4.277766 4.361590 3.843292 4.427525 4.681275 31 C 3.629004 3.091691 2.556918 3.118275 3.634018 32 H 3.125430 4.440472 5.149988 6.561326 7.513373 33 H 1.080963 2.858921 3.494741 4.821140 5.814418 34 H 4.215541 2.625759 1.921778 2.517171 3.104999 35 H 4.912470 2.756965 2.171682 1.093868 2.160380 36 H 8.061324 5.682452 5.843691 4.953145 5.702508 37 H 8.455140 6.444506 6.749766 6.296258 7.059503 38 H 9.901010 8.241066 8.489354 8.261138 8.866574 39 H 8.447822 7.250462 6.904270 7.053706 7.169253 40 H 6.707448 5.120091 4.596420 4.585002 4.735729 41 H 3.750750 3.784147 2.716783 3.878488 3.846889 42 H 5.345188 6.082338 5.428247 6.193437 6.128132 43 H 4.971350 5.045061 4.692778 5.099477 5.394325 44 H 2.759608 1.091486 2.191811 2.837887 4.246090 45 H 3.315861 1.091671 2.183751 2.738378 4.175214 46 H 5.930987 4.199200 2.760528 2.162453 1.092016 47 H 6.775556 4.719200 3.508374 2.175905 1.093364 48 H 5.770916 4.235949 2.811631 2.171023 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433509 0.000000 18 C 2.227092 1.371365 0.000000 19 C 7.728601 6.612782 5.696156 0.000000 20 C 3.589412 2.535787 1.466865 4.229435 0.000000 21 C 4.716414 3.035497 2.501036 3.718272 1.402028 22 C 5.970997 4.412332 3.771976 2.451970 2.423535 23 C 6.315795 5.208073 4.266593 1.429585 2.799854 24 C 5.529658 4.939900 3.758665 2.453700 2.423131 25 C 4.145987 3.757719 2.480729 3.720562 1.401786 26 C 3.850941 6.217791 5.724449 10.232716 6.719803 27 C 4.874288 7.224257 6.535120 10.465732 7.335593 28 C 6.135770 8.524591 7.894645 11.801755 8.721130 29 C 6.577924 8.974652 8.533185 12.849016 9.512215 30 C 5.862263 8.191393 7.934946 12.668568 9.052498 31 C 4.509268 6.818351 6.572963 11.427188 7.717097 32 H 6.665697 7.777757 6.864462 8.560380 6.900562 33 H 5.689224 7.582249 7.137585 11.108959 7.961730 34 H 2.466364 4.185203 3.161441 7.043816 3.747363 35 H 2.120406 4.265818 4.329872 9.786843 5.693305 36 H 3.493646 1.080805 2.212777 6.608677 2.938329 37 H 4.822216 2.751010 2.726223 4.586748 2.160750 38 H 6.863804 5.083459 4.650488 2.668515 3.409651 39 H 6.173920 5.879920 4.630972 2.671993 3.408922 40 H 3.759384 4.019687 2.676232 4.598523 2.149745 41 H 4.896140 7.126275 6.260718 9.699826 6.872884 42 H 7.646785 10.046758 9.613984 13.866351 10.585857 43 H 6.503954 8.747296 8.633396 13.561763 9.826602 44 H 3.391291 5.109555 4.976722 9.819709 6.081841 45 H 2.538234 3.849575 3.472071 8.062170 4.410671 46 H 2.756776 4.810265 4.181070 8.530300 5.062768 47 H 2.706649 4.538734 4.424716 9.430103 5.598075 48 H 3.435168 5.729980 5.403021 10.200964 6.510542 21 22 23 24 25 21 C 0.000000 22 C 1.385687 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789183 2.426616 1.401393 0.000000 25 C 2.415706 2.790530 2.412786 1.386545 0.000000 26 C 7.975797 9.012577 8.975098 7.879930 6.676624 27 C 8.646943 9.546844 9.309443 8.104231 7.030929 28 C 10.033378 10.932159 10.671201 9.446336 8.398875 29 C 10.788274 11.788174 11.655021 10.484658 9.354087 30 C 10.265617 11.367930 11.397873 10.319716 9.097475 31 C 8.907624 10.035782 10.126486 9.098129 7.841943 32 H 7.632684 8.048637 7.782158 7.053841 6.584049 33 H 8.966628 9.908434 9.953970 9.055610 8.020878 34 H 5.059600 5.944636 5.794211 4.689540 3.510253 35 H 6.794629 8.062124 8.387575 7.527727 6.153962 36 H 2.941558 4.260874 5.276147 5.281529 4.282600 37 H 1.085934 2.137060 3.392495 3.874790 3.403108 38 H 2.151538 1.085299 2.155801 3.407516 3.875754 39 H 3.874469 3.407835 2.155228 1.085322 2.151495 40 H 3.396147 3.875270 3.398774 2.147627 1.084786 41 H 8.200620 8.984325 8.615057 7.359190 6.389314 42 H 11.867442 12.855171 12.693342 11.503721 10.396165 43 H 10.993371 12.148544 12.262175 11.229802 9.974156 44 H 7.021733 8.176751 8.503646 7.745702 6.518530 45 H 5.322077 6.428025 6.751589 6.057856 4.872505 46 H 6.428565 7.406133 7.268007 6.097106 4.870311 47 H 6.816169 7.962065 8.090645 7.101910 5.791585 48 H 7.825426 8.917939 8.899496 7.773013 6.496380 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824714 2.430121 1.388414 0.000000 30 C 2.443733 2.789185 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396939 1.386205 32 H 5.572831 5.487802 6.306548 7.116700 7.183065 33 H 2.988590 3.374750 3.748464 3.805353 3.455769 34 H 3.193808 3.607853 4.995306 5.875791 5.633288 35 H 2.757631 4.045896 5.008352 5.057491 4.096551 36 H 7.271762 8.299440 9.595141 10.015045 9.187167 37 H 8.268409 9.080787 10.452950 11.092600 10.445255 38 H 9.985572 10.562595 11.948231 12.775013 12.310691 39 H 8.114448 8.154002 9.442115 10.573764 10.550619 40 H 5.870799 6.114034 7.460644 8.462985 8.294832 41 H 2.145097 1.082991 2.151095 3.407638 3.872057 42 H 3.909120 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873663 3.386644 2.167077 1.085048 44 H 2.710950 3.937053 4.860889 4.909898 3.989639 45 H 3.451565 4.468719 5.684642 6.098866 5.399006 46 H 3.329036 3.691258 4.799696 5.505332 5.269344 47 H 4.015058 4.758309 5.696087 6.020767 5.451586 48 H 2.668062 3.213716 3.982003 4.302559 3.905978 31 32 33 34 35 31 C 0.000000 32 H 6.464211 0.000000 33 H 3.022609 4.157394 0.000000 34 H 4.431326 4.801850 4.800438 0.000000 35 H 2.815309 7.095062 4.787540 3.515692 0.000000 36 H 7.816334 8.572204 8.516361 5.222280 5.213385 37 H 9.064915 8.089776 9.151760 5.583783 6.806582 38 H 10.964723 8.786506 10.747867 6.964245 8.935583 39 H 9.406014 7.119959 9.324720 4.987352 8.067730 40 H 7.096249 6.264585 7.437891 2.747401 5.605256 41 H 3.370410 5.086308 3.911910 3.164174 4.529719 42 H 3.392304 7.889782 4.567437 6.930097 6.068182 43 H 2.136293 7.999601 4.032791 6.554450 4.565399 44 H 2.767129 5.160250 2.733853 3.625082 2.602144 45 H 4.082661 4.580469 3.813376 2.538359 3.036807 46 H 4.264207 7.235027 6.099401 2.666789 3.062577 47 H 4.444780 8.479682 6.764823 3.925502 2.525972 48 H 3.092219 7.762594 5.617516 3.760404 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332539 0.000000 38 H 4.731666 2.467843 0.000000 39 H 6.295223 4.960016 4.299972 0.000000 40 H 4.745666 4.296805 4.960514 2.483353 0.000000 41 H 8.201359 8.746264 10.020995 7.307166 5.431244 42 H 11.083582 12.177157 13.846092 11.551427 9.485794 43 H 9.693832 11.088904 13.060091 11.513182 9.212195 44 H 5.998368 7.016346 8.976323 8.274533 6.093502 45 H 4.750317 5.399979 7.237337 6.651090 4.587479 46 H 5.826518 6.875192 8.439697 6.315725 3.970353 47 H 5.438490 7.021200 8.906484 7.505316 5.103244 48 H 6.734936 8.116861 9.916592 8.028821 5.639959 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956569 2.528132 0.000000 44 H 4.423073 5.904633 4.471688 0.000000 45 H 4.544327 7.153625 6.047001 1.775768 0.000000 46 H 3.529867 6.472173 6.104508 4.763915 4.385024 47 H 4.925845 6.947516 6.033065 4.946506 4.831904 48 H 3.567541 5.210327 4.607340 4.432561 4.733987 46 47 48 46 H 0.000000 47 H 1.777603 0.000000 48 H 1.772238 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344573 0.0740509 0.0661409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8954160337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8410683445 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000550 0.000206 -0.000312 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156614 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004816 -0.000002075 -0.000031014 2 9 0.000001374 -0.000000430 -0.000004923 3 9 0.000007015 -0.000000709 -0.000004093 4 8 0.000003288 0.000003803 -0.000015857 5 7 -0.000004039 0.000017687 0.000011965 6 7 0.000001132 -0.000000411 -0.000007852 7 7 0.000006143 0.000002977 0.000000160 8 7 -0.000005682 0.000011950 0.000003686 9 7 0.035465393 -0.020861928 0.031747059 10 6 -0.000003151 0.000000685 -0.000001180 11 6 -0.000001078 -0.000009563 -0.000000508 12 6 -0.000006823 -0.000013416 0.000001193 13 6 -0.000002203 -0.000021640 -0.000000872 14 6 0.000000794 -0.000012820 -0.000001531 15 6 -0.000003670 0.000001463 -0.000000337 16 6 -0.000023443 0.000018612 0.000003144 17 6 0.000031299 0.000002225 -0.000002128 18 6 -0.000042746 -0.000000297 -0.000011047 19 6 -0.034508862 0.020305127 -0.030892933 20 6 0.000090927 -0.000049899 0.000085185 21 6 -0.000080457 0.000049498 -0.000153129 22 6 0.000460506 -0.000214459 -0.000206803 23 6 -0.001132290 0.000664589 -0.001017150 24 6 -0.000085881 -0.000005943 0.000546575 25 6 -0.000142210 0.000082889 -0.000051599 26 6 0.000013140 0.000025963 0.000012200 27 6 -0.000006857 -0.000010843 -0.000005940 28 6 -0.000006497 0.000001442 0.000003844 29 6 0.000000844 -0.000002539 -0.000001534 30 6 -0.000000769 -0.000000390 -0.000000179 31 6 0.000001341 0.000005466 0.000003468 32 1 -0.000001089 0.000001342 0.000001261 33 1 -0.000002659 0.000003872 0.000003833 34 1 -0.000004915 -0.000002690 0.000015774 35 1 0.000006681 0.000005115 -0.000004860 36 1 0.000002850 -0.000001739 -0.000004152 37 1 -0.000014271 0.000005313 -0.000014273 38 1 -0.000012256 0.000000315 0.000018033 39 1 0.000015141 -0.000003144 -0.000013632 40 1 -0.000014881 0.000005893 -0.000006532 41 1 0.000000119 0.000000887 0.000001980 42 1 0.000001077 0.000000962 0.000000151 43 1 0.000000383 0.000000144 -0.000000242 44 1 -0.000000943 -0.000002105 -0.000001532 45 1 -0.000000253 0.000000069 -0.000000839 46 1 0.000000432 -0.000000858 0.000001334 47 1 0.000000629 0.000001253 -0.000000359 48 1 0.000002232 -0.000001643 -0.000003817 ------------------------------------------------------------------- Cartesian Forces: Max 0.035465393 RMS 0.006044901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970208 RMS 0.003224489 Search for a local minimum. Step number 84 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 ITU= -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313732 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71773 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59150 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86078 -0.00001 0.00000 -0.00001 -0.00001 1.86077 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26122 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A26 1.93046 0.00000 0.00000 0.00000 0.00000 1.93047 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91473 -0.00001 0.00000 -0.00001 -0.00001 1.91472 A29 1.89032 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91569 0.00000 0.00000 0.00000 0.00000 1.91570 A31 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A32 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93361 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11218 -0.00001 0.00000 -0.00001 -0.00001 2.11217 A44 2.24371 -0.00001 0.00000 -0.00001 -0.00001 2.24371 A45 1.99059 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20932 0.00001 0.00000 0.00001 0.00001 2.20933 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07674 -0.00009 0.00000 -0.00009 -0.00009 2.07666 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A53 2.08021 0.00003 0.00000 0.00003 0.00003 2.08024 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09783 0.00003 0.00000 0.00003 0.00003 2.09786 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00090 D2 -3.13966 -0.00000 0.00000 -0.00000 -0.00000 -3.13966 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10416 -0.00000 0.00000 -0.00000 -0.00000 -3.10416 D5 1.19141 -0.00000 0.00000 -0.00000 -0.00000 1.19140 D6 -0.92663 -0.00000 0.00000 -0.00000 -0.00000 -0.92663 D7 -3.03026 -0.00000 0.00000 -0.00000 -0.00000 -3.03026 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04850 -0.00000 0.00000 -0.00000 -0.00000 3.04850 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12929 0.00000 0.00000 0.00000 0.00000 3.12930 D12 -3.03870 0.00000 0.00000 0.00000 0.00000 -3.03870 D13 0.10566 0.00001 0.00000 0.00001 0.00001 0.10566 D14 -1.58849 0.00001 0.00000 0.00001 0.00001 -1.58848 D15 2.55449 0.00001 0.00000 0.00001 0.00001 2.55449 D16 0.50224 0.00000 0.00000 0.00000 0.00000 0.50224 D17 1.42439 0.00000 0.00000 0.00000 0.00000 1.42440 D18 -0.71581 0.00000 0.00000 0.00000 0.00000 -0.71581 D19 -2.76806 0.00000 0.00000 0.00000 0.00000 -2.76806 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13408 -0.00000 0.00000 -0.00000 -0.00000 -3.13408 D26 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D27 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14089 0.00001 0.00000 0.00000 0.00000 -3.14088 D30 0.88124 0.00001 0.00000 0.00001 0.00001 0.88124 D31 3.00767 0.00000 0.00000 0.00000 0.00000 3.00768 D32 -1.16147 0.00001 0.00000 0.00001 0.00001 -1.16146 D33 3.01120 0.00000 0.00000 0.00000 0.00000 3.01121 D34 -1.14555 -0.00000 0.00000 -0.00000 -0.00000 -1.14555 D35 0.96850 0.00000 0.00000 0.00000 0.00000 0.96850 D36 -1.17286 0.00000 0.00000 0.00000 0.00000 -1.17286 D37 0.95357 -0.00000 0.00000 -0.00000 -0.00000 0.95357 D38 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D39 -1.02050 0.00000 0.00000 0.00000 0.00000 -1.02050 D40 1.09892 0.00000 0.00000 0.00000 0.00000 1.09892 D41 -3.11905 0.00000 0.00000 0.00000 0.00000 -3.11905 D42 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 D43 -1.02306 0.00000 0.00000 0.00000 0.00000 -1.02305 D44 1.04216 0.00000 0.00000 0.00000 0.00000 1.04216 D45 1.04576 0.00000 0.00000 0.00000 0.00000 1.04576 D46 -3.11801 0.00000 0.00000 0.00000 0.00000 -3.11801 D47 -1.05280 0.00000 0.00000 0.00000 0.00000 -1.05279 D48 -0.04996 0.00001 0.00000 0.00001 0.00001 -0.04995 D49 3.13899 0.00000 0.00000 0.00000 0.00000 3.13900 D50 2.02617 0.00001 0.00000 0.00001 0.00001 2.02618 D51 -1.06807 0.00000 0.00000 0.00000 0.00000 -1.06806 D52 -2.15259 0.00001 0.00000 0.00001 0.00001 -2.15258 D53 1.03635 0.00001 0.00000 0.00001 0.00001 1.03636 D54 0.99791 -0.00000 0.00000 -0.00000 -0.00000 0.99791 D55 3.09716 -0.00000 0.00000 -0.00000 -0.00000 3.09715 D56 -1.08708 -0.00000 0.00000 -0.00000 -0.00000 -1.08708 D57 -1.12094 0.00001 0.00000 0.00001 0.00001 -1.12093 D58 0.97831 0.00000 0.00000 0.00000 0.00000 0.97831 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 -0.00000 0.00000 -0.00000 -0.00000 -1.10023 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33415 0.00001 0.00000 0.00001 0.00001 2.33417 D64 -0.80433 0.00001 0.00000 0.00001 0.00001 -0.80432 D65 -1.81738 0.00001 0.00000 0.00001 0.00001 -1.81737 D66 1.32732 0.00001 0.00000 0.00001 0.00001 1.32733 D67 0.27161 0.00001 0.00000 0.00001 0.00001 0.27163 D68 -2.86687 0.00001 0.00000 0.00001 0.00001 -2.86686 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14152 -0.00001 0.00000 -0.00001 -0.00001 -3.14153 D71 3.09552 0.00000 0.00000 0.00000 0.00000 3.09552 D72 -0.03164 -0.00000 0.00000 -0.00000 -0.00000 -0.03164 D73 2.84482 0.00001 0.00000 0.00001 0.00001 2.84483 D74 -0.29637 0.00001 0.00000 0.00001 0.00001 -0.29636 D75 -0.31190 0.00001 0.00000 0.00001 0.00001 -0.31189 D76 2.83010 0.00001 0.00000 0.00001 0.00001 2.83011 D77 3.12826 0.00000 0.00000 0.00000 0.00000 3.12827 D78 -0.03739 0.00000 0.00000 0.00000 0.00000 -0.03738 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10380 0.00000 0.00000 0.00000 0.00000 3.10380 D81 -3.13162 -0.00001 0.00000 -0.00000 -0.00000 -3.13162 D82 0.00354 -0.00000 0.00000 -0.00000 -0.00000 0.00354 D83 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D84 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D90 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D91 0.01095 -0.00000 0.00000 -0.00000 -0.00000 0.01094 D92 -3.12718 -0.00000 0.00000 -0.00000 -0.00000 -3.12718 D93 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09748 -0.00001 0.00000 -0.00001 -0.00001 -3.09748 D102 0.02934 -0.00000 0.00000 -0.00000 -0.00000 0.02934 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12596 0.00000 0.00000 0.00000 0.00000 3.12596 D105 -0.03529 0.00000 0.00000 0.00000 0.00000 -0.03529 D106 3.09459 0.00001 0.00000 0.00001 0.00001 3.09460 D107 -3.13082 -0.00000 0.00000 -0.00000 -0.00000 -3.13082 D108 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12437 -0.00000 0.00000 -0.00000 -0.00000 -3.12437 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13144 0.00000 0.00000 0.00000 0.00000 3.13144 D122 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D123 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01001 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.052971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996984 7.965045 6.677671 2 9 0 -2.064806 10.761903 2.810337 3 9 0 2.431005 9.545857 0.021244 4 8 0 1.047361 8.400780 4.457045 5 7 0 1.086907 11.117950 5.116947 6 7 0 2.048898 10.818171 6.013419 7 7 0 2.793113 12.358928 4.529048 8 7 0 -0.522431 7.364515 6.468723 9 7 0 3.815466 4.326715 11.957458 10 6 0 3.045765 11.590327 5.619589 11 6 0 1.551795 12.027001 4.236664 12 6 0 -0.157745 10.397419 5.118219 13 6 0 -0.094029 9.162387 4.175706 14 6 0 -1.385865 8.298752 4.350037 15 6 0 -1.352810 7.072313 3.431185 16 6 0 -1.511369 7.858505 5.779992 17 6 0 -2.201947 7.298543 8.045268 18 6 0 -0.884660 7.048321 7.757581 19 6 0 3.018014 4.795990 11.243409 20 6 0 0.116377 6.480713 8.667270 21 6 0 -0.083632 6.468544 10.054831 22 6 0 0.862643 5.915215 10.902610 23 6 0 2.038967 5.367626 10.371372 24 6 0 2.254186 5.385685 8.986925 25 6 0 1.299391 5.938156 8.146775 26 6 0 0.035808 9.647248 2.740856 27 6 0 1.181563 9.353669 2.002274 28 6 0 1.319180 9.842452 0.710524 29 6 0 0.345559 10.629853 0.110730 30 6 0 -0.802603 10.930435 0.837613 31 6 0 -0.936983 10.438526 2.126617 32 1 0 3.990516 11.603829 6.145032 33 1 0 0.956562 12.408422 3.418925 34 1 0 0.910586 8.009026 5.339209 35 1 0 -2.250801 8.919927 4.099887 36 1 0 -2.739863 7.104175 8.962330 37 1 0 -0.977666 6.915823 10.478984 38 1 0 0.706833 5.910851 11.976667 39 1 0 3.168149 4.964227 8.580736 40 1 0 1.457951 5.949824 7.073700 41 1 0 1.964706 8.754793 2.450497 42 1 0 0.490422 10.996542 -0.899744 43 1 0 -1.596129 11.541210 0.419760 44 1 0 -0.968024 11.065825 4.821533 45 1 0 -0.326614 10.073076 6.146824 46 1 0 -0.459101 6.479604 3.637288 47 1 0 -2.235695 6.446554 3.587343 48 1 0 -1.327326 7.381761 2.383044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.733273 5.428639 0.000000 4 O 4.634412 4.239355 4.785604 0.000000 5 N 5.390254 3.921800 5.499479 2.796434 0.000000 6 N 5.834594 5.213967 6.137666 3.044528 1.348686 7 N 7.579447 5.394797 5.325861 4.326635 2.190158 8 N 2.554938 5.225415 7.419638 2.754077 4.301807 9 N 9.355377 12.635627 13.100740 8.973105 10.017909 10 C 7.125800 5.890341 5.991598 3.939332 2.076755 11 C 6.568820 4.088360 4.969794 3.667765 1.348107 12 C 4.050878 3.015965 5.779787 2.424046 1.438167 13 C 4.015047 2.882125 4.876721 1.400703 2.470783 14 C 2.850430 2.983077 5.904423 2.437714 3.827614 15 C 3.746993 3.808604 5.662453 2.928829 5.016094 16 C 1.739031 4.189853 7.180018 2.931101 4.220741 17 C 1.716575 6.278389 9.534130 4.964703 5.829193 18 C 2.543325 6.297512 8.779649 4.056524 5.236593 19 C 8.189571 11.512770 12.200115 7.933015 9.012762 20 C 3.981804 7.575606 9.460781 4.720104 5.920362 21 C 4.704503 8.651051 10.791947 6.028921 6.882575 22 C 6.078539 9.876499 11.577800 6.910677 7.784127 23 C 6.763935 10.154232 11.168548 6.720310 7.847396 24 C 6.289717 9.257842 9.885430 5.573781 7.014138 25 C 4.972462 7.941279 8.962160 4.443213 6.004604 26 C 5.246537 2.379046 3.625402 2.349942 2.985562 27 C 6.422451 3.629738 2.350004 2.636647 3.580899 28 C 7.600051 4.087293 1.341354 4.023522 4.593192 29 C 7.835721 3.621488 2.352050 4.934749 5.084294 30 C 6.907614 2.348020 3.611058 4.787673 4.681679 31 C 5.574388 1.357950 4.070971 3.677081 3.674210 32 H 7.896177 6.963904 6.645909 4.665939 3.118330 33 H 6.781855 3.494291 4.681079 4.140909 2.136724 34 H 4.130680 4.777706 5.740582 0.974880 3.121842 35 H 2.848431 2.256193 6.240707 3.357818 4.123834 36 H 2.454970 7.188998 10.613327 6.026761 6.748446 37 H 4.430405 8.647679 11.309308 6.524537 7.118410 38 H 6.783608 10.734817 12.614206 7.928457 8.620563 39 H 7.115857 9.710528 9.736509 5.771695 7.361908 40 H 4.905548 7.330906 7.975928 3.608692 5.538599 41 H 6.565902 4.516075 2.597015 2.234520 3.669468 42 H 8.875202 4.510981 2.592020 5.978574 6.047405 43 H 7.342534 2.557701 4.511991 5.757605 5.425993 44 H 4.144486 2.310890 6.075070 3.361115 2.076711 45 H 3.443323 3.824649 6.738335 2.745857 2.037265 46 H 4.229813 4.647603 5.552512 2.575334 5.108207 47 H 3.526401 4.388072 6.640845 3.918397 5.933069 48 H 4.644545 3.485945 4.938265 3.313460 5.221288 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329755 6.300741 0.000000 9 N 8.977270 10.988308 7.627043 0.000000 10 C 1.321011 1.357888 5.595582 9.670630 0.000000 11 C 2.205728 1.317776 5.569855 11.136843 2.082092 12 C 2.418199 3.591963 3.339965 9.970710 3.454979 13 C 3.272758 4.321841 2.945132 9.961101 4.223505 14 C 4.572954 5.829317 2.471265 10.035128 5.664413 15 C 5.680757 6.807517 3.162523 10.341505 6.674506 16 C 4.635689 6.351948 1.302450 8.888746 5.892342 17 C 5.880976 7.932334 2.304479 7.768286 7.200126 18 C 5.085237 7.221633 1.375625 6.865660 6.375662 19 C 8.034840 10.115891 6.475314 1.168766 8.819929 20 C 5.439771 7.670932 2.454137 5.398917 6.631578 21 C 6.308721 8.573597 3.722295 4.838428 7.463053 22 C 7.024982 9.266630 4.866030 3.514996 8.055013 23 C 6.978560 9.142198 5.077301 2.599060 7.893991 24 C 6.196434 8.293927 4.238715 3.518960 7.103740 25 C 5.378431 7.519671 2.858214 4.842384 6.433003 26 C 4.016622 4.260700 4.406756 11.293345 4.595922 27 C 4.357329 4.244203 5.177789 11.459206 4.643581 28 C 5.441067 4.804816 6.533649 12.772953 5.489543 29 C 6.146427 5.338704 7.199995 13.860548 6.209762 30 C 5.910383 5.347566 6.671109 13.732686 6.173548 31 C 4.915978 4.834588 5.336224 12.513411 5.421234 32 H 2.098681 2.148337 6.200262 9.315113 1.081124 33 H 3.233186 2.146565 6.076980 12.099333 3.142764 34 H 3.105094 4.808525 1.935131 8.111656 4.178913 35 H 5.074676 6.119802 3.319330 10.937944 6.123245 36 H 6.739590 8.824978 3.347067 7.723821 8.048166 37 H 6.658054 8.902129 4.060881 5.644775 7.851924 38 H 7.838576 10.069622 5.827665 3.489048 8.839655 39 H 6.489414 8.440285 4.882863 3.496812 7.258689 40 H 5.017392 7.023854 2.507840 5.660693 6.037455 41 H 4.118134 4.242219 4.925938 10.649671 4.387719 42 H 7.088899 6.052295 8.277186 14.861028 7.027379 43 H 6.715506 6.067979 7.428834 14.644207 6.970496 44 H 3.253266 3.987958 4.075719 10.918736 4.125832 45 H 2.493194 4.192256 2.734642 9.161930 3.735367 46 H 5.546099 6.777800 2.967171 9.598546 6.506388 47 H 6.584422 7.818688 3.475670 10.543676 7.647368 48 H 6.032198 6.808490 4.164244 11.289421 6.878311 11 12 13 14 15 11 C 0.000000 12 C 2.520953 0.000000 13 C 3.304311 1.554894 0.000000 14 C 4.747899 2.550056 1.563680 0.000000 15 C 5.799523 3.915431 2.550932 1.532819 0.000000 16 C 5.398259 2.952343 2.506531 1.501447 2.481962 17 C 7.138233 4.727517 4.784427 3.914223 4.697018 18 C 6.566615 4.325633 4.233698 3.664170 4.351718 19 C 10.175057 8.887036 8.871452 8.898431 9.236699 20 C 7.242376 5.292589 5.235436 4.919400 5.470383 21 C 8.211099 6.309651 6.466917 6.131081 6.771118 22 C 9.069934 7.388541 7.530643 7.326203 7.878408 23 C 9.067483 7.597367 7.572064 7.521798 7.910519 24 C 8.195450 6.775085 6.551749 6.575459 6.835305 25 C 7.240629 5.583943 5.301572 5.215192 5.527863 26 C 3.193569 2.500414 1.520113 2.535558 3.005845 27 C 3.503751 3.548559 2.527357 3.635454 3.697218 28 C 4.154519 4.681567 3.803569 4.790233 4.713300 29 C 4.519996 5.038084 4.344045 5.138442 5.154219 30 C 4.277757 4.361598 3.843298 4.427536 4.681287 31 C 3.628990 3.091695 2.556926 3.118288 3.634033 32 H 3.125428 4.440478 5.149990 6.561328 7.513371 33 H 1.080963 2.858918 3.494739 4.821133 5.814414 34 H 4.215552 2.625755 1.921778 2.517159 3.104988 35 H 4.912469 2.756966 2.171681 1.093868 2.160377 36 H 8.061295 5.682428 5.843667 4.953138 5.702500 37 H 8.455109 6.444500 6.749754 6.296278 7.059511 38 H 9.900955 8.241062 8.489338 8.261171 8.866589 39 H 8.447859 7.250529 6.904392 7.053858 7.169447 40 H 6.707434 5.120106 4.596474 4.585095 4.735851 41 H 3.750765 3.784145 2.716775 3.878472 3.846869 42 H 5.345190 6.082347 5.428251 6.193442 6.128134 43 H 4.971336 5.045069 4.692786 5.099492 5.394342 44 H 2.759605 1.091485 2.191811 2.837886 4.246089 45 H 3.315864 1.091670 2.183748 2.738373 4.175208 46 H 5.930984 4.199196 2.760524 2.162452 1.092016 47 H 6.775551 4.719194 3.508369 2.175902 1.093364 48 H 5.770919 4.235952 2.811634 2.171027 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433502 0.000000 18 C 2.227110 1.371357 0.000000 19 C 7.729375 6.613538 5.696917 0.000000 20 C 3.589463 2.535816 1.466897 4.230163 0.000000 21 C 4.716426 3.035540 2.501029 3.718920 1.401955 22 C 5.971057 4.412450 3.772029 2.452434 2.423519 23 C 6.315864 5.208124 4.266642 1.430297 2.799871 24 C 5.529798 4.939926 3.758723 2.454158 2.423116 25 C 4.146055 3.757702 2.480729 3.721203 1.401715 26 C 3.850936 6.217777 5.724440 10.233360 6.719808 27 C 4.874275 7.224228 6.535095 10.466307 7.335576 28 C 6.135761 8.524569 7.894625 11.802309 8.721114 29 C 6.577925 8.974648 8.533179 12.849612 9.512217 30 C 5.862271 8.191404 7.934955 12.669220 9.052518 31 C 4.509277 6.818362 6.572974 11.427866 7.717123 32 H 6.665692 7.777724 6.864424 8.560717 6.900504 33 H 5.689207 7.582222 7.137557 11.109512 7.961706 34 H 2.466336 4.185141 3.161390 7.044461 3.747332 35 H 2.120408 4.265830 4.329893 9.787603 5.693354 36 H 3.493635 1.080803 2.212762 6.609401 2.938345 37 H 4.822241 2.751056 2.726213 4.587320 2.160685 38 H 6.863859 5.083561 4.650524 2.668734 3.409618 39 H 6.174050 5.879939 4.631014 2.672204 3.408889 40 H 3.759469 4.019682 2.676232 4.599087 2.149681 41 H 4.896118 7.126228 6.260677 9.700354 6.872847 42 H 7.646785 10.046755 9.613979 13.866930 10.585858 43 H 6.503968 8.747321 8.633416 13.562437 9.826634 44 H 3.391279 5.109545 4.976712 9.820378 6.081847 45 H 2.538216 3.849546 3.472045 8.062838 4.410665 46 H 2.756776 4.810246 4.181071 8.531000 5.062795 47 H 2.706652 4.538736 4.424738 9.430863 5.598131 48 H 3.435173 5.729980 5.403035 10.201679 6.510581 21 22 23 24 25 21 C 0.000000 22 C 1.385763 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788978 2.426240 1.401192 0.000000 25 C 2.415521 2.790323 2.412739 1.386618 0.000000 26 C 7.975754 9.012544 8.975109 7.880070 6.676673 27 C 8.646869 9.546762 9.309430 8.104367 7.030968 28 C 10.033305 10.932074 10.671183 9.446472 8.398913 29 C 10.788228 11.788124 11.655018 10.484798 9.354135 30 C 10.265599 11.367922 11.397892 10.319860 9.097532 31 C 8.907612 10.035788 10.126514 9.098274 7.842002 32 H 7.632586 8.048507 7.782077 7.053829 6.583994 33 H 8.966572 9.908385 9.953940 9.055677 8.020875 34 H 5.059511 5.944558 5.794213 4.689671 3.510284 35 H 6.794649 8.062187 8.387638 7.527875 6.154032 36 H 2.941623 4.261028 5.276193 5.281509 4.282558 37 H 1.085938 2.137151 3.392429 3.874588 3.402943 38 H 2.151583 1.085309 2.155609 3.407148 3.875558 39 H 3.874274 3.407467 2.155031 1.085331 2.151538 40 H 3.395981 3.875066 3.398701 2.147713 1.084789 41 H 8.200519 8.984206 8.615026 7.359319 6.389340 42 H 11.867394 12.855116 12.693335 11.503861 10.396211 43 H 10.993370 12.148561 12.262204 11.229948 9.974217 44 H 7.021720 8.176773 8.503656 7.745780 6.518542 45 H 5.322050 6.428036 6.751595 6.057915 4.872500 46 H 6.428527 7.406108 7.268062 6.097311 4.870414 47 H 6.816177 7.962107 8.090728 7.102110 5.791694 48 H 7.825411 8.917944 8.899553 7.773210 6.496478 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409855 1.387972 0.000000 29 C 2.824717 2.430121 1.388413 0.000000 30 C 2.443735 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396941 1.386206 32 H 5.572822 5.487794 6.306534 7.116681 7.183047 33 H 2.988586 3.374765 3.748484 3.805363 3.455761 34 H 3.193814 3.607857 4.995311 5.875797 5.633296 35 H 2.757633 4.045891 5.008353 5.057500 4.096566 36 H 7.271747 8.299409 9.595119 10.015042 9.187180 37 H 8.268399 9.080748 10.452917 11.092594 10.445276 38 H 9.985547 10.562523 11.948157 12.774975 12.310693 39 H 8.114582 8.154133 9.442245 10.573898 10.550757 40 H 5.870858 6.114076 7.460686 8.463040 8.294901 41 H 2.145095 1.082991 2.151096 3.407638 3.872056 42 H 3.909123 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386643 2.167077 1.085048 44 H 2.710951 3.937058 4.860899 4.909913 3.989652 45 H 3.451564 4.468718 5.684645 6.098873 5.399014 46 H 3.329038 3.691247 4.799685 5.505330 5.269352 47 H 4.015060 4.758300 5.696081 6.020773 5.451602 48 H 2.668070 3.213710 3.981999 4.302564 3.905993 31 32 33 34 35 31 C 0.000000 32 H 6.464197 0.000000 33 H 3.022592 4.157392 0.000000 34 H 4.431335 4.801867 4.800447 0.000000 35 H 2.815325 7.095068 4.787534 3.515682 0.000000 36 H 7.816345 8.572168 8.516334 5.222216 5.213395 37 H 9.064939 8.089708 9.151738 5.583715 6.806627 38 H 10.964737 8.786384 10.747825 6.964173 8.935648 39 H 9.406152 7.119919 9.324775 4.987473 8.067873 40 H 7.096322 6.264510 7.437894 2.747432 5.605347 41 H 3.370409 5.086306 3.911932 3.164173 4.529707 42 H 3.392305 7.889761 4.567450 6.930103 6.068191 43 H 2.136293 7.999580 4.032776 6.554458 4.565420 44 H 2.767136 5.160253 2.733845 3.625077 2.602147 45 H 4.082667 4.580482 3.813373 2.538347 3.036807 46 H 4.264219 7.235023 6.099399 2.666778 3.062574 47 H 4.444796 8.479680 6.764816 3.925486 2.525966 48 H 3.092238 7.762593 5.617518 3.760402 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332606 0.000000 38 H 4.731803 2.467907 0.000000 39 H 6.295204 4.959824 4.299596 0.000000 40 H 4.745639 4.296667 4.960321 2.483411 0.000000 41 H 8.201309 8.746197 10.020887 7.307290 5.431267 42 H 11.083582 12.177151 13.846049 11.551560 9.485847 43 H 9.693860 11.088945 13.060119 11.513322 9.212271 44 H 5.998357 7.016363 8.976349 8.274601 6.093528 45 H 4.750287 5.399975 7.237348 6.651137 4.587481 46 H 5.826495 6.875173 8.439676 6.315931 3.970477 47 H 5.438487 7.021223 8.906527 7.505517 5.103377 48 H 6.734933 8.116871 9.916601 8.029019 5.640077 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.423074 5.904649 4.471702 0.000000 45 H 4.544320 7.153633 6.047012 1.775768 0.000000 46 H 3.529843 6.472170 6.104521 4.763912 4.385016 47 H 4.925825 6.947521 6.033088 4.946502 4.831894 48 H 3.567526 5.210331 4.607359 4.432568 4.733988 46 47 48 46 H 0.000000 47 H 1.777603 0.000000 48 H 1.772239 1.774847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343107 0.0739969 0.0660882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0094651800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9550984461 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000247 0.000366 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245568 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003573 -0.000017801 0.000002065 2 9 -0.000001485 -0.000002316 0.000000043 3 9 -0.000000853 0.000000963 0.000001634 4 8 -0.000001364 -0.000006606 -0.000001658 5 7 -0.000011034 0.000015081 0.000010871 6 7 0.000002271 -0.000005175 -0.000002933 7 7 -0.000002375 -0.000001104 -0.000000138 8 7 0.000002124 -0.000000950 -0.000000680 9 7 -0.009853148 0.005797489 -0.008820331 10 6 -0.000000282 0.000000218 0.000001148 11 6 0.000002629 -0.000003903 -0.000004664 12 6 -0.000000566 -0.000009459 -0.000000647 13 6 0.000002423 -0.000012134 -0.000003204 14 6 -0.000000815 -0.000009278 -0.000004160 15 6 -0.000005539 -0.000004121 0.000002756 16 6 0.000008395 0.000010058 0.000003636 17 6 -0.000003982 0.000014556 0.000004996 18 6 0.000010441 -0.000013144 -0.000003195 19 6 0.009587592 -0.005639351 0.008584470 20 6 -0.000027888 0.000013417 -0.000021961 21 6 0.000017871 -0.000022703 0.000041052 22 6 -0.000127677 0.000061896 0.000057597 23 6 0.000313938 -0.000185589 0.000282837 24 6 0.000024613 0.000003204 -0.000151436 25 6 0.000045071 -0.000011057 0.000015592 26 6 0.000009879 0.000025282 0.000008913 27 6 -0.000005537 -0.000012770 -0.000004341 28 6 0.000002210 -0.000000559 -0.000001025 29 6 -0.000001044 -0.000001900 -0.000000723 30 6 0.000000284 -0.000000865 -0.000000507 31 6 0.000003934 0.000005193 0.000001626 32 1 -0.000001324 0.000001314 0.000001345 33 1 -0.000002481 0.000004471 0.000003566 34 1 0.000004202 0.000008106 -0.000000774 35 1 0.000006124 0.000006552 -0.000004614 36 1 -0.000001788 -0.000000325 -0.000000162 37 1 0.000001826 -0.000005224 0.000003647 38 1 0.000000812 -0.000003408 -0.000005381 39 1 -0.000003093 0.000003193 0.000004414 40 1 0.000004225 -0.000003185 0.000001984 41 1 0.000001155 0.000001300 0.000000323 42 1 0.000001067 0.000000902 0.000000465 43 1 0.000000566 0.000000092 -0.000000091 44 1 -0.000001655 -0.000002486 -0.000001944 45 1 0.000000925 0.000003048 0.000001382 46 1 0.000000590 -0.000000719 0.000000120 47 1 0.000000368 -0.000000197 -0.000002263 48 1 0.000001968 -0.000000007 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853148 RMS 0.001679494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439184 RMS 0.000895884 Search for a local minimum. Step number 85 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 ITU= 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314080 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86077 0.00000 0.00000 0.00000 0.00000 1.86077 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.89897 0.00000 0.00000 0.00001 0.00001 1.89897 A26 1.93047 -0.00000 0.00000 -0.00001 -0.00001 1.93045 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91472 0.00000 0.00000 0.00001 0.00001 1.91473 A29 1.89032 -0.00000 0.00000 -0.00001 -0.00001 1.89031 A30 1.91570 -0.00000 0.00000 -0.00001 -0.00001 1.91569 A31 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A32 1.89463 0.00000 0.00000 0.00000 0.00000 1.89464 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11217 0.00000 0.00000 0.00000 0.00000 2.11218 A44 2.24371 0.00000 0.00000 0.00001 0.00001 2.24372 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20933 -0.00000 0.00000 -0.00001 -0.00001 2.20932 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07666 0.00002 0.00000 0.00008 0.00008 2.07674 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A53 2.08024 -0.00001 0.00000 -0.00003 -0.00003 2.08021 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10644 A64 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 A65 2.09786 -0.00001 0.00000 -0.00003 -0.00003 2.09782 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 -3.13966 -0.00000 0.00000 -0.00001 -0.00001 -3.13967 D3 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D4 -3.10416 -0.00000 0.00000 -0.00001 -0.00001 -3.10417 D5 1.19140 -0.00000 0.00000 -0.00002 -0.00002 1.19139 D6 -0.92663 -0.00001 0.00000 -0.00002 -0.00002 -0.92665 D7 -3.03026 -0.00000 0.00000 -0.00001 -0.00001 -3.03027 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04850 -0.00000 0.00000 -0.00001 -0.00001 3.04849 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12930 0.00000 0.00000 0.00001 0.00001 3.12930 D12 -3.03870 0.00000 0.00000 0.00001 0.00001 -3.03869 D13 0.10566 0.00001 0.00000 0.00002 0.00002 0.10568 D14 -1.58848 0.00001 0.00000 0.00002 0.00002 -1.58846 D15 2.55449 0.00001 0.00000 0.00002 0.00002 2.55451 D16 0.50224 0.00001 0.00000 0.00002 0.00002 0.50226 D17 1.42440 0.00000 0.00000 0.00000 0.00000 1.42440 D18 -0.71581 0.00000 0.00000 0.00000 0.00000 -0.71581 D19 -2.76806 0.00000 0.00000 0.00000 0.00000 -2.76806 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13408 -0.00000 0.00000 -0.00001 -0.00001 -3.13409 D26 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D27 3.13169 0.00000 0.00000 0.00001 0.00001 3.13170 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D30 0.88124 0.00000 0.00000 0.00000 0.00000 0.88125 D31 3.00768 0.00000 0.00000 0.00001 0.00001 3.00768 D32 -1.16146 0.00000 0.00000 0.00000 0.00000 -1.16146 D33 3.01121 0.00000 0.00000 0.00000 0.00000 3.01121 D34 -1.14555 0.00000 0.00000 0.00001 0.00001 -1.14554 D35 0.96850 0.00000 0.00000 0.00000 0.00000 0.96850 D36 -1.17286 0.00000 0.00000 0.00001 0.00001 -1.17285 D37 0.95357 0.00000 0.00000 0.00001 0.00001 0.95358 D38 3.06762 0.00000 0.00000 0.00000 0.00000 3.06762 D39 -1.02050 0.00000 0.00000 0.00002 0.00002 -1.02048 D40 1.09892 0.00000 0.00000 0.00001 0.00001 1.09893 D41 -3.11905 0.00001 0.00000 0.00002 0.00002 -3.11903 D42 3.14072 0.00000 0.00000 0.00002 0.00002 3.14073 D43 -1.02305 0.00000 0.00000 0.00001 0.00001 -1.02304 D44 1.04216 0.00001 0.00000 0.00002 0.00002 1.04218 D45 1.04576 0.00000 0.00000 0.00001 0.00001 1.04577 D46 -3.11801 0.00000 0.00000 0.00001 0.00001 -3.11800 D47 -1.05279 0.00000 0.00000 0.00002 0.00002 -1.05278 D48 -0.04995 0.00001 0.00000 0.00004 0.00004 -0.04991 D49 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D50 2.02618 0.00001 0.00000 0.00004 0.00004 2.02622 D51 -1.06806 0.00000 0.00000 0.00001 0.00001 -1.06805 D52 -2.15258 0.00001 0.00000 0.00004 0.00004 -2.15255 D53 1.03636 0.00000 0.00000 0.00001 0.00001 1.03637 D54 0.99791 0.00000 0.00000 0.00001 0.00001 0.99792 D55 3.09715 0.00000 0.00000 0.00001 0.00001 3.09716 D56 -1.08708 0.00000 0.00000 0.00001 0.00001 -1.08707 D57 -1.12093 -0.00000 0.00000 -0.00000 -0.00000 -1.12093 D58 0.97831 -0.00000 0.00000 -0.00000 -0.00000 0.97831 D59 3.07727 -0.00000 0.00000 -0.00000 -0.00000 3.07726 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 0.00000 0.00000 0.00000 0.00000 -1.10023 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33417 0.00001 0.00000 0.00005 0.00005 2.33421 D64 -0.80432 0.00001 0.00000 0.00003 0.00003 -0.80429 D65 -1.81737 0.00001 0.00000 0.00005 0.00005 -1.81732 D66 1.32733 0.00001 0.00000 0.00003 0.00003 1.32737 D67 0.27163 0.00001 0.00000 0.00005 0.00005 0.27167 D68 -2.86686 0.00001 0.00000 0.00003 0.00003 -2.86683 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D71 3.09552 0.00000 0.00000 0.00001 0.00001 3.09553 D72 -0.03164 -0.00000 0.00000 -0.00001 -0.00001 -0.03165 D73 2.84483 0.00001 0.00000 0.00004 0.00004 2.84487 D74 -0.29636 0.00001 0.00000 0.00005 0.00005 -0.29631 D75 -0.31189 0.00002 0.00000 0.00005 0.00005 -0.31183 D76 2.83011 0.00002 0.00000 0.00006 0.00006 2.83018 D77 3.12827 0.00000 0.00000 0.00001 0.00001 3.12828 D78 -0.03738 0.00000 0.00000 0.00001 0.00001 -0.03737 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10380 0.00000 0.00000 0.00000 0.00000 3.10380 D81 -3.13162 -0.00000 0.00000 -0.00001 -0.00001 -3.13164 D82 0.00354 -0.00000 0.00000 -0.00001 -0.00001 0.00353 D83 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01037 D84 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D90 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00318 D91 0.01094 -0.00000 0.00000 -0.00001 -0.00001 0.01094 D92 -3.12718 -0.00000 0.00000 -0.00000 -0.00000 -3.12718 D93 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00036 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D100 0.00396 -0.00000 0.00000 -0.00000 -0.00000 0.00396 D101 -3.09748 -0.00001 0.00000 -0.00002 -0.00002 -3.09750 D102 0.02934 -0.00000 0.00000 -0.00002 -0.00002 0.02932 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12596 0.00000 0.00000 0.00001 0.00001 3.12597 D105 -0.03529 0.00000 0.00000 0.00001 0.00001 -0.03527 D106 3.09460 0.00001 0.00000 0.00002 0.00002 3.09462 D107 -3.13082 -0.00000 0.00000 -0.00001 -0.00001 -3.13083 D108 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12437 -0.00000 0.00000 -0.00000 -0.00000 -3.12437 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13144 0.00000 0.00000 0.00001 0.00001 3.13145 D122 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01001 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032968 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-9.173783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996462 7.964520 6.678247 2 9 0 -2.064695 10.761591 2.810995 3 9 0 2.430826 9.545730 0.021360 4 8 0 1.047741 8.400577 4.457321 5 7 0 1.087197 11.117730 5.117279 6 7 0 2.049299 10.817961 6.013638 7 7 0 2.793282 12.358803 4.529239 8 7 0 -0.521862 7.364211 6.469148 9 7 0 3.798021 4.337697 11.940992 10 6 0 3.046088 11.590175 5.619726 11 6 0 1.551950 12.026833 4.236975 12 6 0 -0.157412 10.397133 5.118655 13 6 0 -0.093719 9.162127 4.176106 14 6 0 -1.385496 8.298418 4.350529 15 6 0 -1.352450 7.071992 3.431658 16 6 0 -1.510874 7.858133 5.780485 17 6 0 -2.201314 7.298061 8.045783 18 6 0 -0.884013 7.047961 7.758011 19 6 0 3.018545 4.796278 11.243147 20 6 0 0.117099 6.480443 8.667622 21 6 0 -0.082925 6.468206 10.055255 22 6 0 0.863344 5.915012 10.903004 23 6 0 2.039881 5.367537 10.371600 24 6 0 2.255110 5.385679 8.986952 25 6 0 1.300208 5.938051 8.146980 26 6 0 0.035952 9.647022 2.741254 27 6 0 1.181631 9.353486 2.002535 28 6 0 1.319077 9.842284 0.710773 29 6 0 0.345359 10.629659 0.111101 30 6 0 -0.802727 10.930197 0.838122 31 6 0 -0.936938 10.438271 2.127138 32 1 0 3.990896 11.603702 6.145068 33 1 0 0.956611 12.408260 3.419316 34 1 0 0.911078 8.008810 5.339488 35 1 0 -2.250483 8.919554 4.100454 36 1 0 -2.739169 7.103630 8.962869 37 1 0 -0.977013 6.915353 10.479422 38 1 0 0.707554 5.910581 11.977054 39 1 0 3.169102 4.964372 8.580700 40 1 0 1.458695 5.949810 7.073898 41 1 0 1.964845 8.754628 2.450658 42 1 0 0.490089 10.996361 -0.899387 43 1 0 -1.596324 11.540947 0.420368 44 1 0 -0.967757 11.065501 4.822067 45 1 0 -0.326159 10.072757 6.147271 46 1 0 -0.458696 6.479324 3.637685 47 1 0 -2.235292 6.446186 3.587872 48 1 0 -1.327060 7.381458 2.383522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862863 0.000000 3 F 8.733260 5.428637 0.000000 4 O 4.634462 4.239344 4.785609 0.000000 5 N 5.390327 3.921761 5.499538 2.796430 0.000000 6 N 5.834684 5.213928 6.137714 3.044501 1.348688 7 N 7.579518 5.394756 5.325948 4.326619 2.190154 8 N 2.554944 5.225382 7.419661 2.754116 4.301805 9 N 9.328201 12.609310 13.079391 8.948540 9.994022 10 C 7.125886 5.890300 5.991662 3.939303 2.076755 11 C 6.568884 4.088322 4.969880 3.667766 1.348109 12 C 4.050943 3.015934 5.779817 2.424045 1.438164 13 C 4.015083 2.882110 4.876720 1.400704 2.470780 14 C 2.850433 2.983069 5.904390 2.437721 3.827616 15 C 3.746961 3.808630 5.662393 2.928829 5.016094 16 C 1.739042 4.189828 7.180008 2.931130 4.220758 17 C 1.716561 6.278352 9.534155 4.964772 5.829264 18 C 2.543307 6.297462 8.779681 4.056575 5.236618 19 C 8.188796 11.511972 12.199640 7.932369 9.012055 20 C 3.981753 7.575522 9.460823 4.720132 5.920343 21 C 4.704449 8.651004 10.792087 6.029040 6.882650 22 C 6.078417 9.876404 11.577966 6.910779 7.784151 23 C 6.763870 10.154118 11.168599 6.720295 7.847307 24 C 6.289638 9.257624 9.885280 5.573590 7.013901 25 C 4.972437 7.941149 8.962106 4.443124 6.004460 26 C 5.246548 2.379043 3.625397 2.349943 2.985565 27 C 6.422458 3.629738 2.350000 2.636653 3.580937 28 C 7.600041 4.087294 1.341350 4.023527 4.593238 29 C 7.835696 3.621491 2.352048 4.934752 5.084325 30 C 6.907588 2.348024 3.611055 4.787673 4.681685 31 C 5.574377 1.357952 4.070967 3.677078 3.674199 32 H 7.896271 6.963862 6.645966 4.665904 3.118330 33 H 6.781905 3.494261 4.681185 4.140927 2.136726 34 H 4.130751 4.777688 5.740579 0.974872 3.121823 35 H 2.848436 2.256175 6.240654 3.357822 4.123836 36 H 2.454960 7.188961 10.613355 6.026834 6.748529 37 H 4.430333 8.647622 11.309435 6.524662 7.118533 38 H 6.783491 10.734724 12.614381 7.928568 8.620618 39 H 7.115785 9.710298 9.736334 5.771476 7.361619 40 H 4.905510 7.330748 7.975837 3.608548 5.538391 41 H 6.565923 4.516075 2.597012 2.234531 3.669521 42 H 8.875169 4.510984 2.592019 5.978578 6.047441 43 H 7.342497 2.557707 4.511988 5.757603 5.425991 44 H 4.144530 2.310854 6.075102 3.361115 2.076708 45 H 3.443416 3.824622 6.738361 2.745855 2.037260 46 H 4.229785 4.647630 5.552477 2.575339 5.108209 47 H 3.526349 4.388094 6.640772 3.918405 5.933073 48 H 4.644515 3.485992 4.938178 3.313446 5.221283 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329751 6.300744 0.000000 9 N 8.954630 10.967302 7.600148 0.000000 10 C 1.321011 1.357889 5.595584 9.649987 0.000000 11 C 2.205732 1.317773 5.569859 11.113934 2.082095 12 C 2.418194 3.591957 3.339951 9.945174 3.454972 13 C 3.272741 4.321829 2.945141 9.935504 4.223487 14 C 4.572947 5.829310 2.471265 10.008561 5.664404 15 C 5.680740 6.807507 3.162533 10.315643 6.674486 16 C 4.635707 6.351961 1.302444 8.861697 5.892359 17 C 5.881073 7.932413 2.304498 7.741346 7.200224 18 C 5.085279 7.221670 1.375622 6.838443 6.375710 19 C 8.034170 10.115290 6.474553 1.142307 8.819334 20 C 5.439770 7.670938 2.454100 5.371731 6.631592 21 C 6.308837 8.573712 3.722318 4.812152 7.463190 22 C 7.025048 9.266713 4.866010 3.489652 8.055115 23 C 6.978471 9.142133 5.077240 2.571890 7.893921 24 C 6.196180 8.293690 4.238573 3.493593 7.103494 25 C 5.378272 7.519532 2.858145 4.816091 6.432854 26 C 4.016611 4.260694 4.406765 11.268420 4.595908 27 C 4.357348 4.244241 5.177812 11.435759 4.643604 28 C 5.441098 4.804876 6.533666 12.750038 5.489583 29 C 6.146447 5.338746 7.199999 13.836762 6.209790 30 C 5.910382 5.347574 6.671101 13.707723 6.173548 31 C 4.915960 4.834571 5.336215 12.487937 5.421214 32 H 2.098681 2.148339 6.200266 9.296493 1.081124 33 H 3.233190 2.146564 6.076988 12.075867 3.142767 34 H 3.105053 4.808495 1.935189 8.086493 4.178873 35 H 5.074677 6.119792 3.319327 10.911088 6.123240 36 H 6.739707 8.825074 3.347088 7.697692 8.048285 37 H 6.658239 8.902300 4.060903 5.619737 7.852130 38 H 7.838686 10.069746 5.827652 3.467889 8.839805 39 H 6.489089 8.439975 4.882734 3.475604 7.258358 40 H 5.017157 7.023646 2.507760 5.635597 6.037231 41 H 4.118167 4.242273 4.925975 10.627147 4.387756 42 H 7.088926 6.052349 8.277190 14.837640 7.027417 43 H 6.715500 6.067977 7.428818 14.618842 6.970491 44 H 3.253266 3.987956 4.075690 10.892891 4.125833 45 H 2.493188 4.192248 2.734617 9.136027 3.735360 46 H 5.546076 6.777795 2.967187 9.573459 6.506366 47 H 6.584412 7.818680 3.475682 10.517662 7.647355 48 H 6.032171 6.808471 4.164250 11.263932 6.878281 11 12 13 14 15 11 C 0.000000 12 C 2.520952 0.000000 13 C 3.304311 1.554894 0.000000 14 C 4.747901 2.550062 1.563684 0.000000 15 C 5.799528 3.915436 2.550936 1.532820 0.000000 16 C 5.398275 2.952355 2.506544 1.501447 2.481956 17 C 7.138297 4.727564 4.784465 3.914227 4.697001 18 C 6.566641 4.325633 4.233712 3.664159 4.351706 19 C 10.174393 8.886264 8.870733 8.897682 9.236007 20 C 7.242366 5.292540 5.235417 4.919361 5.470358 21 C 8.211183 6.309678 6.466972 6.131090 6.771136 22 C 9.069976 7.388507 7.530663 7.326175 7.878411 23 C 9.067410 7.597260 7.572009 7.521740 7.910491 24 C 8.195220 6.774855 6.551550 6.575293 6.835161 25 C 7.240495 5.583799 5.301466 5.215110 5.527809 26 C 3.193577 2.500419 1.520111 2.535551 3.005845 27 C 3.503804 3.548583 2.527359 3.635435 3.697185 28 C 4.154586 4.681593 3.803569 4.790206 4.713258 29 C 4.520044 5.038100 4.344042 5.138414 5.154188 30 C 4.277771 4.361600 3.843292 4.427514 4.681279 31 C 3.628982 3.091688 2.556918 3.118276 3.634042 32 H 3.125430 4.440472 5.149969 6.561316 7.513344 33 H 1.080963 2.858921 3.494753 4.821144 5.814437 34 H 4.215537 2.625743 1.921774 2.517174 3.104996 35 H 4.912466 2.756977 2.171681 1.093869 2.160379 36 H 8.061371 5.682483 5.843708 4.953144 5.702481 37 H 8.455236 6.444560 6.749815 6.296273 7.059494 38 H 9.901028 8.241053 8.489369 8.261144 8.866582 39 H 8.447572 7.250265 6.904173 7.053692 7.169318 40 H 6.707238 5.119909 4.596322 4.584989 4.735794 41 H 3.750831 3.784178 2.716783 3.878456 3.846826 42 H 5.345245 6.082365 5.428247 6.193411 6.128097 43 H 4.971339 5.045065 4.692779 5.099471 5.394340 44 H 2.759604 1.091485 2.191812 2.837887 4.246097 45 H 3.315861 1.091670 2.183751 2.738386 4.175215 46 H 5.930995 4.199200 2.760533 2.162454 1.092016 47 H 6.775556 4.719202 3.508375 2.175905 1.093364 48 H 5.770918 4.235957 2.811631 2.171024 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433508 0.000000 18 C 2.227093 1.371366 0.000000 19 C 7.728601 6.612790 5.696158 0.000000 20 C 3.589413 2.535789 1.466866 4.229436 0.000000 21 C 4.716417 3.035492 2.501037 3.718272 1.402029 22 C 5.970999 4.412331 3.771977 2.451970 2.423536 23 C 6.315795 5.208079 4.266595 1.429585 2.799856 24 C 5.529656 4.939911 3.758666 2.453700 2.423132 25 C 4.145985 3.757729 2.480730 3.720562 1.401786 26 C 3.850938 6.217798 5.724449 10.232682 6.719796 27 C 4.874277 7.224260 6.535124 10.465721 7.335598 28 C 6.135753 8.524588 7.894645 11.801749 8.721134 29 C 6.577908 8.974645 8.533180 12.848996 9.512210 30 C 5.862252 8.191387 7.934937 12.668529 9.052484 31 C 4.509264 6.818352 6.572955 11.427142 7.717081 32 H 6.665710 7.777836 6.864482 8.560193 6.900534 33 H 5.689223 7.582270 7.137575 11.108833 7.961690 34 H 2.466381 4.185234 3.161462 7.043790 3.747371 35 H 2.120410 4.265826 4.329875 9.786834 5.693305 36 H 3.493645 1.080805 2.212778 6.608693 2.938333 37 H 4.822224 2.750996 2.726226 4.586747 2.160752 38 H 6.863807 5.083454 4.650488 2.668515 3.409651 39 H 6.173916 5.879933 4.630973 2.671994 3.408922 40 H 3.759383 4.019703 2.676235 4.598522 2.149746 41 H 4.896128 7.126282 6.260727 9.699829 6.872898 42 H 7.646765 10.046747 9.613978 13.866335 10.585854 43 H 6.503943 8.747288 8.633384 13.561715 9.826582 44 H 3.391276 5.109561 4.976687 9.819574 6.081773 45 H 2.538236 3.849610 3.472043 8.062025 4.410598 46 H 2.756771 4.810236 4.181068 8.530352 5.062786 47 H 2.706645 4.538702 4.424720 9.430177 5.598105 48 H 3.435165 5.729962 5.403022 10.201000 6.510555 21 22 23 24 25 21 C 0.000000 22 C 1.385686 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789183 2.426615 1.401393 0.000000 25 C 2.415705 2.790529 2.412786 1.386545 0.000000 26 C 7.975815 9.012583 8.975072 7.879877 6.676577 27 C 8.646979 9.546872 9.309438 8.104193 7.030893 28 C 10.033412 10.932188 10.671200 9.446303 8.398843 29 C 10.788295 11.788188 11.655006 10.484618 9.354051 30 C 10.265623 11.367925 11.397842 10.319665 9.097431 31 C 8.907626 10.035772 10.126448 9.098072 7.841894 32 H 7.632752 8.048648 7.782017 7.053586 6.583848 33 H 8.966636 9.908408 9.953869 9.055458 8.020752 34 H 5.059641 5.944660 5.794193 4.689482 3.510196 35 H 6.794635 8.062126 8.387569 7.527715 6.153953 36 H 2.941548 4.260873 5.276160 5.281549 4.282618 37 H 1.085934 2.137058 3.392494 3.874789 3.403108 38 H 2.151538 1.085299 2.155801 3.407516 3.875753 39 H 3.874469 3.407835 2.155228 1.085322 2.151495 40 H 3.396147 3.875269 3.398773 2.147625 1.084786 41 H 8.200669 8.984369 8.615065 7.359159 6.389282 42 H 11.867464 12.855188 12.693331 11.503684 10.396131 43 H 10.993367 12.148529 12.262137 11.229748 9.974110 44 H 7.021703 8.176690 8.503529 7.745548 6.518393 45 H 5.322057 6.427967 6.751460 6.057677 4.872340 46 H 6.428571 7.406153 7.268051 6.097168 4.870365 47 H 6.816173 7.962088 8.090708 7.102003 5.791669 48 H 7.825432 8.917954 8.899526 7.773053 6.496415 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824714 2.430121 1.388414 0.000000 30 C 2.443733 2.789184 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396939 1.386205 32 H 5.572803 5.487807 6.306566 7.116703 7.183043 33 H 2.988614 3.374840 3.748576 3.805436 3.455793 34 H 3.193807 3.607854 4.995307 5.875790 5.633287 35 H 2.757612 4.045858 5.008306 5.057449 4.096522 36 H 7.271770 8.299445 9.595139 10.015038 9.187162 37 H 8.268456 9.080851 10.453012 11.092647 10.445286 38 H 9.985592 10.562641 11.948278 12.775043 12.310698 39 H 8.114369 8.153933 9.442054 10.573699 10.550545 40 H 5.870723 6.113960 7.460578 8.462922 8.294769 41 H 2.145097 1.082991 2.151096 3.407639 3.872057 42 H 3.909120 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873663 3.386643 2.167077 1.085048 44 H 2.710959 3.937083 4.860927 4.909932 3.989656 45 H 3.451569 4.468738 5.684666 6.098887 5.399016 46 H 3.329051 3.691233 4.799667 5.505323 5.269363 47 H 4.015055 4.758261 5.696027 6.020726 5.451579 48 H 2.668062 3.213655 3.981935 4.302522 3.905987 31 32 33 34 35 31 C 0.000000 32 H 6.464174 0.000000 33 H 3.022600 4.157393 0.000000 34 H 4.431324 4.801821 4.800447 0.000000 35 H 2.815294 7.095062 4.787533 3.515697 0.000000 36 H 7.816335 8.572306 8.516388 5.222313 5.213394 37 H 9.064944 8.089955 9.151831 5.583857 6.806597 38 H 10.964725 8.786583 10.747871 6.964286 8.935587 39 H 9.405934 7.119576 9.324509 4.987257 8.067711 40 H 7.096181 6.264285 7.437717 2.747280 5.605243 41 H 3.370410 5.086332 3.912015 3.164175 4.529682 42 H 3.392304 7.889794 4.567527 6.930097 6.068136 43 H 2.136293 7.999572 4.032791 6.554448 4.565376 44 H 2.767131 5.160255 2.733844 3.625066 2.602153 45 H 4.082661 4.580476 3.813372 2.538335 3.036834 46 H 4.264239 7.234991 6.099431 2.666785 3.062577 47 H 4.444796 8.479661 6.764834 3.925506 2.525969 48 H 3.092254 7.762553 5.617541 3.760394 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332503 0.000000 38 H 4.731657 2.467840 0.000000 39 H 6.295248 4.960015 4.299972 0.000000 40 H 4.745691 4.296806 4.960513 2.483351 0.000000 41 H 8.201368 8.746343 10.021058 7.307099 5.431164 42 H 11.083572 12.177204 13.846125 11.551366 9.485734 43 H 9.693823 11.088924 13.060087 11.513107 9.212135 44 H 5.998380 7.016372 8.976286 8.274340 6.093334 45 H 4.750361 5.400032 7.237310 6.650867 4.587270 46 H 5.826483 6.875182 8.439709 6.315805 3.970432 47 H 5.438448 7.021171 8.906491 7.505437 5.103363 48 H 6.734913 8.116857 9.916601 8.028872 5.640007 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956569 2.528132 0.000000 44 H 4.423106 5.904670 4.471700 0.000000 45 H 4.544349 7.153649 6.047009 1.775768 0.000000 46 H 3.529815 6.472159 6.104536 4.763919 4.385014 47 H 4.925780 6.947466 6.033071 4.946509 4.831907 48 H 3.567456 5.210283 4.607367 4.432581 4.733994 46 47 48 46 H 0.000000 47 H 1.777603 0.000000 48 H 1.772238 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344568 0.0740516 0.0661409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8970132361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8426655752 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000207 -0.000313 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156615 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004776 -0.000001887 -0.000030956 2 9 0.000001390 -0.000000408 -0.000004913 3 9 0.000007047 -0.000000645 -0.000004064 4 8 0.000002991 0.000003450 -0.000015812 5 7 -0.000003748 0.000017189 0.000011582 6 7 0.000001076 -0.000000346 -0.000007772 7 7 0.000006113 0.000003038 0.000000217 8 7 -0.000005695 0.000011941 0.000003705 9 7 0.035466135 -0.020859822 0.031747645 10 6 -0.000003147 0.000000688 -0.000001183 11 6 -0.000001225 -0.000009258 -0.000000274 12 6 -0.000006825 -0.000013045 0.000001234 13 6 -0.000002153 -0.000021068 -0.000000783 14 6 0.000000685 -0.000012806 -0.000001664 15 6 -0.000003708 0.000001682 -0.000000602 16 6 -0.000023313 0.000018151 0.000003002 17 6 0.000031213 0.000001951 -0.000002222 18 6 -0.000042741 0.000000095 -0.000010824 19 6 -0.034509640 0.020302961 -0.030893511 20 6 0.000091147 -0.000049673 0.000085095 21 6 -0.000080560 0.000049291 -0.000153145 22 6 0.000460541 -0.000214401 -0.000206791 23 6 -0.001132299 0.000664557 -0.001017169 24 6 -0.000085978 -0.000006120 0.000546562 25 6 -0.000142116 0.000083051 -0.000051591 26 6 0.000013009 0.000025156 0.000011922 27 6 -0.000006785 -0.000010670 -0.000005890 28 6 -0.000006472 0.000001483 0.000003860 29 6 0.000000950 -0.000002344 -0.000001450 30 6 -0.000000788 -0.000000422 -0.000000194 31 6 0.000001175 0.000005173 0.000003348 32 1 -0.000001094 0.000001352 0.000001270 33 1 -0.000002565 0.000003662 0.000003666 34 1 -0.000004763 -0.000002482 0.000015885 35 1 0.000006569 0.000005136 -0.000004398 36 1 0.000002865 -0.000001720 -0.000004138 37 1 -0.000014274 0.000005313 -0.000014278 38 1 -0.000012190 0.000000442 0.000018043 39 1 0.000015100 -0.000003227 -0.000013638 40 1 -0.000014934 0.000005809 -0.000006543 41 1 0.000000178 0.000000997 0.000002022 42 1 0.000001070 0.000000950 0.000000146 43 1 0.000000387 0.000000153 -0.000000238 44 1 -0.000000920 -0.000002057 -0.000001514 45 1 -0.000000313 0.000000014 -0.000000860 46 1 0.000000434 -0.000000858 0.000001346 47 1 0.000000663 0.000001216 -0.000000320 48 1 0.000002284 -0.000001639 -0.000003812 ------------------------------------------------------------------- Cartesian Forces: Max 0.035466135 RMS 0.006044903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970227 RMS 0.003224491 Search for a local minimum. Step number 86 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 ITU= 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313735 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49024 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77203 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86077 -0.00001 0.00000 -0.00001 -0.00001 1.86076 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11980 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A25 1.89897 -0.00000 0.00000 -0.00000 -0.00000 1.89897 A26 1.93045 0.00000 0.00000 0.00000 0.00000 1.93046 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91473 -0.00001 0.00000 -0.00001 -0.00001 1.91472 A29 1.89031 0.00000 0.00000 0.00000 0.00000 1.89032 A30 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A31 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A32 1.89464 0.00000 0.00000 0.00000 0.00000 1.89464 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11218 -0.00001 0.00000 -0.00001 -0.00001 2.11217 A44 2.24372 -0.00001 0.00000 -0.00001 -0.00001 2.24371 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20932 0.00001 0.00000 0.00001 0.00001 2.20933 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07674 -0.00009 0.00000 -0.00009 -0.00009 2.07666 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09493 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A53 2.08021 0.00003 0.00000 0.00003 0.00003 2.08024 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10644 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07889 A65 2.09782 0.00003 0.00000 0.00003 0.00003 2.09785 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 -3.13967 -0.00000 0.00000 -0.00000 -0.00000 -3.13967 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10417 -0.00000 0.00000 -0.00000 -0.00000 -3.10417 D5 1.19139 -0.00000 0.00000 -0.00000 -0.00000 1.19139 D6 -0.92665 -0.00000 0.00000 -0.00000 -0.00000 -0.92665 D7 -3.03027 -0.00000 0.00000 -0.00000 -0.00000 -3.03027 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04849 -0.00000 0.00000 -0.00000 -0.00000 3.04848 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D12 -3.03869 0.00000 0.00000 0.00000 0.00000 -3.03868 D13 0.10568 0.00001 0.00000 0.00001 0.00001 0.10569 D14 -1.58846 0.00001 0.00000 0.00001 0.00001 -1.58846 D15 2.55451 0.00001 0.00000 0.00001 0.00001 2.55452 D16 0.50226 0.00000 0.00000 0.00000 0.00000 0.50227 D17 1.42440 0.00000 0.00000 0.00000 0.00000 1.42440 D18 -0.71581 0.00000 0.00000 0.00000 0.00000 -0.71581 D19 -2.76806 0.00000 0.00000 0.00000 0.00000 -2.76806 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D26 -0.00706 0.00000 0.00000 0.00000 0.00000 -0.00706 D27 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D30 0.88125 0.00001 0.00000 0.00001 0.00001 0.88125 D31 3.00768 0.00000 0.00000 0.00000 0.00000 3.00769 D32 -1.16146 0.00001 0.00000 0.00001 0.00001 -1.16146 D33 3.01121 0.00000 0.00000 0.00000 0.00000 3.01121 D34 -1.14554 -0.00000 0.00000 -0.00000 -0.00000 -1.14554 D35 0.96850 0.00000 0.00000 0.00000 0.00000 0.96851 D36 -1.17285 0.00000 0.00000 0.00000 0.00000 -1.17285 D37 0.95358 -0.00000 0.00000 -0.00000 -0.00000 0.95358 D38 3.06762 0.00000 0.00000 0.00000 0.00000 3.06763 D39 -1.02048 0.00000 0.00000 0.00000 0.00000 -1.02048 D40 1.09893 0.00000 0.00000 0.00000 0.00000 1.09893 D41 -3.11903 0.00000 0.00000 0.00000 0.00000 -3.11903 D42 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D43 -1.02304 0.00000 0.00000 0.00000 0.00000 -1.02304 D44 1.04218 0.00000 0.00000 0.00000 0.00000 1.04218 D45 1.04577 0.00000 0.00000 0.00000 0.00000 1.04578 D46 -3.11800 0.00000 0.00000 0.00000 0.00000 -3.11799 D47 -1.05278 0.00000 0.00000 0.00000 0.00000 -1.05277 D48 -0.04991 0.00001 0.00000 0.00001 0.00001 -0.04990 D49 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D50 2.02622 0.00001 0.00000 0.00001 0.00001 2.02623 D51 -1.06805 0.00000 0.00000 0.00000 0.00000 -1.06804 D52 -2.15255 0.00001 0.00000 0.00001 0.00001 -2.15253 D53 1.03637 0.00001 0.00000 0.00001 0.00001 1.03638 D54 0.99792 -0.00000 0.00000 -0.00000 -0.00000 0.99791 D55 3.09716 -0.00000 0.00000 -0.00000 -0.00000 3.09716 D56 -1.08707 -0.00000 0.00000 -0.00000 -0.00000 -1.08707 D57 -1.12093 0.00001 0.00000 0.00001 0.00001 -1.12093 D58 0.97831 0.00000 0.00000 0.00000 0.00000 0.97831 D59 3.07726 0.00000 0.00000 0.00000 0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 -0.00000 0.00000 -0.00000 -0.00000 -1.10023 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33421 0.00001 0.00000 0.00001 0.00001 2.33423 D64 -0.80429 0.00001 0.00000 0.00001 0.00001 -0.80428 D65 -1.81732 0.00001 0.00000 0.00001 0.00001 -1.81731 D66 1.32737 0.00001 0.00000 0.00001 0.00001 1.32737 D67 0.27167 0.00001 0.00000 0.00001 0.00001 0.27169 D68 -2.86683 0.00001 0.00000 0.00001 0.00001 -2.86682 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14154 -0.00001 0.00000 -0.00001 -0.00001 -3.14155 D71 3.09553 0.00000 0.00000 0.00000 0.00000 3.09553 D72 -0.03165 -0.00000 0.00000 -0.00000 -0.00000 -0.03165 D73 2.84487 0.00001 0.00000 0.00001 0.00001 2.84487 D74 -0.29631 0.00001 0.00000 0.00001 0.00001 -0.29630 D75 -0.31183 0.00001 0.00000 0.00001 0.00001 -0.31182 D76 2.83018 0.00001 0.00000 0.00001 0.00001 2.83019 D77 3.12828 0.00000 0.00000 0.00000 0.00000 3.12828 D78 -0.03737 0.00000 0.00000 0.00000 0.00000 -0.03737 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10380 0.00000 0.00000 0.00000 0.00000 3.10381 D81 -3.13164 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D82 0.00353 -0.00000 0.00000 -0.00000 -0.00000 0.00353 D83 0.01037 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D84 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D90 0.00318 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D91 0.01094 -0.00000 0.00000 -0.00000 -0.00000 0.01094 D92 -3.12718 -0.00000 0.00000 -0.00000 -0.00000 -3.12718 D93 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09750 -0.00001 0.00000 -0.00001 -0.00001 -3.09751 D102 0.02932 -0.00000 0.00000 -0.00000 -0.00000 0.02932 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D105 -0.03527 0.00000 0.00000 0.00000 0.00000 -0.03527 D106 3.09462 0.00001 0.00000 0.00001 0.00001 3.09462 D107 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13084 D108 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12437 -0.00000 0.00000 -0.00000 -0.00000 -3.12437 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13145 0.00000 0.00000 0.00000 0.00000 3.13146 D122 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D123 -0.01001 0.00000 0.00000 0.00000 0.00000 -0.01001 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.048816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997023 7.964961 6.677622 2 9 0 -2.064758 10.762007 2.810417 3 9 0 2.430905 9.545768 0.021170 4 8 0 1.047360 8.400743 4.457018 5 7 0 1.086961 11.117900 5.116976 6 7 0 2.048975 10.818065 6.013403 7 7 0 2.793177 12.358857 4.529062 8 7 0 -0.522445 7.364519 6.468714 9 7 0 3.815511 4.326914 11.957507 10 6 0 3.045847 11.590211 5.619566 11 6 0 1.551842 12.026970 4.236708 12 6 0 -0.157702 10.397386 5.118252 13 6 0 -0.094019 9.162377 4.175707 14 6 0 -1.385868 8.298760 4.350025 15 6 0 -1.352831 7.072330 3.431159 16 6 0 -1.511385 7.858493 5.779973 17 6 0 -2.201992 7.298456 8.045221 18 6 0 -0.884690 7.048284 7.757557 19 6 0 3.018042 4.796141 11.243445 20 6 0 0.116353 6.480709 8.667260 21 6 0 -0.083712 6.468456 10.054813 22 6 0 0.862577 5.915173 10.902605 23 6 0 2.038976 5.367721 10.371392 24 6 0 2.254250 5.385863 8.986956 25 6 0 1.299437 5.938282 8.146790 26 6 0 0.035807 9.647266 2.740866 27 6 0 1.181523 9.353635 2.002243 28 6 0 1.319119 9.842416 0.710490 29 6 0 0.345515 10.629866 0.110733 30 6 0 -0.802608 10.930500 0.837656 31 6 0 -0.936968 10.438591 2.126662 32 1 0 3.990617 11.603672 6.144979 33 1 0 0.956588 12.408439 3.419007 34 1 0 0.910588 8.008987 5.339181 35 1 0 -2.250792 8.919952 4.099876 36 1 0 -2.739922 7.104057 8.962268 37 1 0 -0.977805 6.915631 10.478951 38 1 0 0.706720 5.910741 11.976656 39 1 0 3.168270 4.964513 8.580784 40 1 0 1.458044 5.950013 7.073724 41 1 0 1.964650 8.754715 2.450436 42 1 0 0.490361 10.996552 -0.899745 43 1 0 -1.596120 11.541313 0.419832 44 1 0 -0.967975 11.065812 4.821599 45 1 0 -0.326556 10.073020 6.146852 46 1 0 -0.459135 6.479601 3.637261 47 1 0 -2.235730 6.446587 3.587306 48 1 0 -1.327336 7.381789 2.383022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862906 0.000000 3 F 8.733253 5.428639 0.000000 4 O 4.634439 4.239356 4.785606 0.000000 5 N 5.390321 3.921761 5.499548 2.796436 0.000000 6 N 5.834680 5.213930 6.137709 3.044505 1.348686 7 N 7.579515 5.394739 5.325956 4.326630 2.190158 8 N 2.554938 5.225399 7.419633 2.754083 4.301773 9 N 9.355383 12.635555 13.100752 8.973075 10.017751 10 C 7.125882 5.890292 5.991656 3.939311 2.076755 11 C 6.568877 4.088305 4.969898 3.667773 1.348108 12 C 4.050935 3.015944 5.779826 2.424044 1.438167 13 C 4.015073 2.882125 4.876721 1.400703 2.470783 14 C 2.850430 2.983097 5.904385 2.437714 3.827616 15 C 3.746956 3.808658 5.662383 2.928820 5.016094 16 C 1.739031 4.189854 7.179997 2.931114 4.220746 17 C 1.716575 6.278391 9.534125 4.964729 5.829235 18 C 2.543326 6.297499 8.779652 4.056542 5.236588 19 C 8.189577 11.512705 12.200128 7.932990 9.012620 20 C 3.981805 7.575577 9.460794 4.720111 5.920316 21 C 4.704500 8.651035 10.791994 6.028961 6.882590 22 C 6.078538 9.876467 11.577846 6.910702 7.784101 23 C 6.763939 10.154177 11.168562 6.720294 7.847279 24 C 6.289725 9.257774 9.885410 5.573726 7.013954 25 C 4.972470 7.941223 8.962136 4.443162 6.004446 26 C 5.246547 2.379046 3.625402 2.349944 2.985563 27 C 6.422447 3.629738 2.350005 2.636649 3.580940 28 C 7.600038 4.087293 1.341354 4.023523 4.593242 29 C 7.835708 3.621488 2.352050 4.934751 5.084328 30 C 6.907611 2.348020 3.611058 4.787675 4.681684 31 C 5.574397 1.357950 4.070971 3.677083 3.674197 32 H 7.896267 6.963855 6.645954 4.665911 3.118330 33 H 6.781896 3.494232 4.681217 4.140934 2.136724 34 H 4.130712 4.777703 5.740583 0.974880 3.121830 35 H 2.848445 2.256209 6.240655 3.357817 4.123840 36 H 2.454968 7.189000 10.613324 6.026789 6.748499 37 H 4.430399 8.647687 11.309382 6.524610 7.118504 38 H 6.783604 10.734794 12.614273 7.928500 8.620574 39 H 7.115867 9.710441 9.736458 5.771602 7.361657 40 H 4.905561 7.330839 7.975865 3.608586 5.538377 41 H 6.565898 4.516076 2.597016 2.234522 3.669525 42 H 8.875183 4.510981 2.592020 5.978576 6.047444 43 H 7.342531 2.557701 4.511991 5.757607 5.425989 44 H 4.144530 2.310862 6.075117 3.361114 2.076709 45 H 3.443403 3.824638 6.738366 2.745851 2.037265 46 H 4.229771 4.647655 5.552461 2.575328 5.108207 47 H 3.526341 4.388124 6.640762 3.918393 5.933070 48 H 4.644516 3.486020 4.938170 3.313444 5.221289 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329722 6.300715 0.000000 9 N 8.977086 10.988133 7.627041 0.000000 10 C 1.321011 1.357888 5.595555 9.670437 0.000000 11 C 2.205728 1.317776 5.569827 11.136687 2.082092 12 C 2.418199 3.591963 3.339921 9.970579 3.454978 13 C 3.272744 4.321833 2.945118 9.961051 4.223490 14 C 4.572950 5.829310 2.471265 10.035122 5.664405 15 C 5.680740 6.807506 3.162539 10.341551 6.674485 16 C 4.635701 6.351953 1.302450 8.888745 5.892353 17 C 5.881042 7.932386 2.304478 7.768294 7.200193 18 C 5.085245 7.221639 1.375625 6.865662 6.375675 19 C 8.034675 10.115738 6.475312 1.168766 8.819759 20 C 5.439729 7.670899 2.454137 5.398919 6.631545 21 C 6.308760 8.573636 3.722301 4.838428 7.463105 22 C 7.024969 9.266625 4.866034 3.514996 8.055012 23 C 6.978426 9.142080 5.077300 2.599060 7.893860 24 C 6.196206 8.293726 4.238709 3.518960 7.103510 25 C 5.378237 7.519508 2.858207 4.842385 6.432815 26 C 4.016605 4.260688 4.406748 11.293307 4.595900 27 C 4.357342 4.244243 5.177784 11.459192 4.643598 28 C 5.441090 4.804874 6.533642 12.772945 5.489573 29 C 6.146439 5.338735 7.199984 13.860524 6.209775 30 C 5.910374 5.347556 6.671097 13.732642 6.173532 31 C 4.915954 4.834556 5.336212 12.513359 5.421202 32 H 2.098681 2.148337 6.200238 9.314899 1.081124 33 H 3.233186 2.146565 6.076955 12.099193 3.142764 34 H 3.105064 4.808514 1.935140 8.111626 4.178889 35 H 5.074684 6.119795 3.319329 10.937933 6.123245 36 H 6.739674 8.825045 3.347067 7.723838 8.048252 37 H 6.658192 8.902258 4.060894 5.644773 7.852076 38 H 7.838614 10.069665 5.827670 3.489048 8.839710 39 H 6.489095 8.439993 4.882853 3.496814 7.258352 40 H 5.017112 7.023615 2.507828 5.660692 6.037179 41 H 4.118162 4.242285 4.925936 10.649672 4.387757 42 H 7.088917 6.052337 8.277175 14.861010 7.027401 43 H 6.715493 6.067955 7.428820 14.644154 6.970473 44 H 3.253270 3.987958 4.075666 10.918593 4.125836 45 H 2.493201 4.192258 2.734583 9.161777 3.735372 46 H 5.546074 6.777794 2.967189 9.598601 6.506364 47 H 6.584410 7.818679 3.475695 10.543756 7.647353 48 H 6.032175 6.808474 4.164255 11.289459 6.878282 11 12 13 14 15 11 C 0.000000 12 C 2.520953 0.000000 13 C 3.304311 1.554894 0.000000 14 C 4.747897 2.550059 1.563680 0.000000 15 C 5.799525 3.915433 2.550933 1.532820 0.000000 16 C 5.398262 2.952340 2.506534 1.501447 2.481959 17 C 7.138269 4.727540 4.784442 3.914223 4.696996 18 C 6.566611 4.325613 4.233698 3.664171 4.351719 19 C 10.174919 8.886916 8.871406 8.898427 9.236741 20 C 7.242336 5.292535 5.235422 4.919400 5.470400 21 C 8.211118 6.309644 6.466931 6.131087 6.771124 22 C 9.069914 7.388501 7.530642 7.326207 7.878423 23 C 9.067373 7.597263 7.572027 7.521796 7.910555 24 C 8.195274 6.774935 6.551682 6.575451 6.835355 25 C 7.240482 5.583808 5.301511 5.215185 5.527909 26 C 3.193571 2.500419 1.520112 2.535551 3.005847 27 C 3.503811 3.548585 2.527357 3.635428 3.697176 28 C 4.154594 4.681598 3.803569 4.790202 4.713251 29 C 4.520044 5.038108 4.344046 5.138418 5.154190 30 C 4.277761 4.361608 3.843299 4.427526 4.681291 31 C 3.628969 3.091693 2.556926 3.118289 3.634056 32 H 3.125428 4.440477 5.149971 6.561318 7.513343 33 H 1.080963 2.858918 3.494752 4.821137 5.814433 34 H 4.215548 2.625739 1.921774 2.517162 3.104986 35 H 4.912465 2.756978 2.171679 1.093868 2.160376 36 H 8.061342 5.682459 5.843685 4.953137 5.702473 37 H 8.455205 6.444554 6.749802 6.296293 7.059502 38 H 9.900973 8.241050 8.489353 8.261178 8.866598 39 H 8.447612 7.250334 6.904296 7.053844 7.169512 40 H 6.707225 5.119925 4.596377 4.585083 4.735915 41 H 3.750844 3.784176 2.716775 3.878441 3.846807 42 H 5.345246 6.082374 5.428251 6.193416 6.128100 43 H 4.971325 5.045074 4.692786 5.099487 5.394357 44 H 2.759601 1.091485 2.191812 2.837885 4.246097 45 H 3.315863 1.091670 2.183748 2.738381 4.175209 46 H 5.930992 4.199195 2.760529 2.162453 1.092016 47 H 6.775551 4.719196 3.508369 2.175902 1.093364 48 H 5.770921 4.235960 2.811634 2.171028 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227111 1.371357 0.000000 19 C 7.729375 6.613545 5.696919 0.000000 20 C 3.589463 2.535817 1.466898 4.230165 0.000000 21 C 4.716430 3.035535 2.501030 3.718920 1.401955 22 C 5.971059 4.412449 3.772030 2.452434 2.423520 23 C 6.315864 5.208131 4.266644 1.430297 2.799873 24 C 5.529796 4.939937 3.758725 2.454158 2.423117 25 C 4.146053 3.757712 2.480730 3.721203 1.401715 26 C 3.850933 6.217784 5.724440 10.233327 6.719801 27 C 4.874264 7.224231 6.535099 10.466296 7.335581 28 C 6.135745 8.524566 7.894625 11.802303 8.721119 29 C 6.577908 8.974642 8.533174 12.849592 9.512212 30 C 5.862260 8.191399 7.934947 12.669182 9.052504 31 C 4.509273 6.818362 6.572967 11.427820 7.717107 32 H 6.665705 7.777802 6.864444 8.560533 6.900476 33 H 5.689206 7.582243 7.137548 11.109388 7.961667 34 H 2.466353 4.185172 3.161411 7.044436 3.747340 35 H 2.120411 4.265838 4.329897 9.787594 5.693354 36 H 3.493634 1.080803 2.212763 6.609417 2.938349 37 H 4.822250 2.751042 2.726216 4.587318 2.160686 38 H 6.863862 5.083556 4.650525 2.668735 3.409618 39 H 6.174046 5.879953 4.631015 2.672204 3.408890 40 H 3.759467 4.019698 2.676235 4.599086 2.149682 41 H 4.896106 7.126235 6.260686 9.700358 6.872860 42 H 7.646766 10.046745 9.613973 13.866914 10.585854 43 H 6.503957 8.747312 8.633403 13.562390 9.826614 44 H 3.391264 5.109550 4.976677 9.820245 6.081780 45 H 2.538218 3.849580 3.472018 8.062694 4.410592 46 H 2.756771 4.810217 4.181069 8.531051 5.062813 47 H 2.706648 4.538703 4.424742 9.430936 5.598160 48 H 3.435170 5.729962 5.403035 10.201714 6.510594 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788977 2.426239 1.401191 0.000000 25 C 2.415520 2.790322 2.412739 1.386618 0.000000 26 C 7.975772 9.012550 8.975083 7.880018 6.676627 27 C 8.646905 9.546790 9.309425 8.104330 7.030932 28 C 10.033340 10.932103 10.671182 9.446439 8.398882 29 C 10.788248 11.788138 11.655004 10.484759 9.354098 30 C 10.265605 11.367918 11.397861 10.319809 9.097488 31 C 8.907614 10.035778 10.126477 9.098217 7.841953 32 H 7.632654 8.048519 7.781938 7.053577 6.583794 33 H 8.966580 9.908360 9.953841 9.055526 8.020750 34 H 5.059551 5.944582 5.794195 4.689613 3.510228 35 H 6.794655 8.062189 8.387632 7.527864 6.154023 36 H 2.941614 4.261027 5.276206 5.281529 4.282576 37 H 1.085938 2.137149 3.392427 3.874587 3.402943 38 H 2.151583 1.085309 2.155609 3.407148 3.875557 39 H 3.874274 3.407467 2.155031 1.085331 2.151538 40 H 3.395981 3.875065 3.398700 2.147712 1.084788 41 H 8.200568 8.984249 8.615034 7.359288 6.389308 42 H 11.867416 12.855132 12.693324 11.503824 10.396177 43 H 10.993367 12.148547 12.262166 11.229894 9.974172 44 H 7.021690 8.176714 8.503541 7.745628 6.518407 45 H 5.322031 6.427979 6.751468 6.057737 4.872337 46 H 6.428533 7.406128 7.268105 6.097373 4.870468 47 H 6.816180 7.962130 8.090790 7.102202 5.791777 48 H 7.825417 8.917958 8.899583 7.773250 6.496512 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386206 32 H 5.572794 5.487798 6.306551 7.116684 7.183024 33 H 2.988610 3.374854 3.748595 3.805445 3.455784 34 H 3.193813 3.607858 4.995311 5.875796 5.633294 35 H 2.757613 4.045854 5.008307 5.057459 4.096538 36 H 7.271756 8.299415 9.595117 10.015036 9.187175 37 H 8.268446 9.080812 10.452979 11.092641 10.445307 38 H 9.985567 10.562569 11.948204 12.775005 12.310702 39 H 8.114503 8.154064 9.442184 10.573833 10.550684 40 H 5.870783 6.114002 7.460620 8.462978 8.294838 41 H 2.145095 1.082991 2.151096 3.407638 3.872056 42 H 3.909123 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386643 2.167077 1.085048 44 H 2.710960 3.937088 4.860937 4.909946 3.989669 45 H 3.451567 4.468736 5.684668 6.098893 5.399024 46 H 3.329053 3.691221 4.799656 5.505321 5.269370 47 H 4.015057 4.758253 5.696022 6.020732 5.451595 48 H 2.668070 3.213650 3.981931 4.302527 3.906002 31 32 33 34 35 31 C 0.000000 32 H 6.464161 0.000000 33 H 3.022584 4.157392 0.000000 34 H 4.431333 4.801838 4.800455 0.000000 35 H 2.815310 7.095067 4.787527 3.515687 0.000000 36 H 7.816346 8.572270 8.516361 5.222249 5.213404 37 H 9.064968 8.089886 9.151810 5.583789 6.806643 38 H 10.964739 8.786461 10.747831 6.964214 8.935652 39 H 9.406073 7.119539 9.324566 4.987379 8.067854 40 H 7.096255 6.264212 7.437721 2.747312 5.605334 41 H 3.370409 5.086329 3.912035 3.164175 4.529670 42 H 3.392305 7.889773 4.567539 6.930103 6.068147 43 H 2.136293 7.999551 4.032775 6.554457 4.565398 44 H 2.767138 5.160258 2.733836 3.625062 2.602156 45 H 4.082667 4.580489 3.813369 2.538324 3.036834 46 H 4.264250 7.234987 6.099428 2.666775 3.062574 47 H 4.444812 8.479658 6.764828 3.925490 2.525963 48 H 3.092272 7.762553 5.617543 3.760392 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332571 0.000000 38 H 4.731794 2.467904 0.000000 39 H 6.295229 4.959823 4.299596 0.000000 40 H 4.745664 4.296668 4.960320 2.483409 0.000000 41 H 8.201319 8.746275 10.020950 7.307223 5.431187 42 H 11.083571 12.177198 13.846082 11.551499 9.485788 43 H 9.693851 11.088964 13.060114 11.513247 9.212211 44 H 5.998370 7.016390 8.976313 8.274410 6.093360 45 H 4.750331 5.400029 7.237322 6.650916 4.587273 46 H 5.826460 6.875163 8.439687 6.316010 3.970556 47 H 5.438446 7.021193 8.906533 7.505637 5.103495 48 H 6.734910 8.116868 9.916611 8.029069 5.640124 41 42 43 44 45 41 H 0.000000 42 H 4.292210 0.000000 43 H 4.956567 2.528132 0.000000 44 H 4.423107 5.904686 4.471714 0.000000 45 H 4.544342 7.153656 6.047019 1.775768 0.000000 46 H 3.529792 6.472156 6.104548 4.763917 4.385006 47 H 4.925760 6.947472 6.033094 4.946506 4.831898 48 H 3.567442 5.210288 4.607386 4.432587 4.733994 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772239 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343101 0.0739977 0.0660882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0110363166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9566696108 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000246 0.000366 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245570 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003533 -0.000017613 0.000002124 2 9 -0.000001468 -0.000002292 0.000000053 3 9 -0.000000822 0.000001025 0.000001662 4 8 -0.000001654 -0.000006951 -0.000001613 5 7 -0.000010743 0.000014584 0.000010490 6 7 0.000002214 -0.000005108 -0.000002852 7 7 -0.000002403 -0.000001044 -0.000000083 8 7 0.000002112 -0.000000957 -0.000000661 9 7 -0.009853337 0.005796891 -0.008820479 10 6 -0.000000278 0.000000221 0.000001145 11 6 0.000002483 -0.000003600 -0.000004431 12 6 -0.000000566 -0.000009090 -0.000000608 13 6 0.000002473 -0.000011569 -0.000003115 14 6 -0.000000916 -0.000009254 -0.000004291 15 6 -0.000005575 -0.000003907 0.000002497 16 6 0.000008521 0.000009599 0.000003495 17 6 -0.000004070 0.000014280 0.000004902 18 6 0.000010450 -0.000012756 -0.000002973 19 6 0.009587720 -0.005638879 0.008584604 20 6 -0.000027675 0.000013636 -0.000022053 21 6 0.000017772 -0.000022902 0.000041039 22 6 -0.000127683 0.000061884 0.000057595 23 6 0.000313960 -0.000185538 0.000282844 24 6 0.000024545 0.000003073 -0.000151444 25 6 0.000045167 -0.000010893 0.000015603 26 6 0.000009743 0.000024477 0.000008635 27 6 -0.000005462 -0.000012590 -0.000004288 28 6 0.000002234 -0.000000518 -0.000001009 29 6 -0.000000941 -0.000001710 -0.000000641 30 6 0.000000266 -0.000000894 -0.000000520 31 6 0.000003769 0.000004902 0.000001507 32 1 -0.000001329 0.000001323 0.000001353 33 1 -0.000002388 0.000004264 0.000003402 34 1 0.000004350 0.000008307 -0.000000667 35 1 0.000006010 0.000006569 -0.000004159 36 1 -0.000001773 -0.000000306 -0.000000148 37 1 0.000001823 -0.000005223 0.000003642 38 1 0.000000878 -0.000003281 -0.000005371 39 1 -0.000003134 0.000003109 0.000004407 40 1 0.000004174 -0.000003263 0.000001974 41 1 0.000001212 0.000001406 0.000000364 42 1 0.000001060 0.000000890 0.000000460 43 1 0.000000570 0.000000100 -0.000000087 44 1 -0.000001633 -0.000002438 -0.000001926 45 1 0.000000866 0.000002994 0.000001361 46 1 0.000000592 -0.000000719 0.000000132 47 1 0.000000400 -0.000000233 -0.000002226 48 1 0.000002018 -0.000000003 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853337 RMS 0.001679492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439164 RMS 0.000895883 Search for a local minimum. Step number 87 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 ITU= 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314062 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53478 R5 2.64694 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49024 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77203 -0.00002 0.00000 -0.00006 -0.00006 2.77197 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86076 0.00000 0.00000 0.00000 0.00000 1.86076 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96348 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11980 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94115 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91480 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89897 0.00000 0.00000 0.00001 0.00001 1.89898 A26 1.93046 -0.00000 0.00000 -0.00001 -0.00001 1.93045 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91472 0.00000 0.00000 0.00001 0.00001 1.91473 A29 1.89032 -0.00000 0.00000 -0.00001 -0.00001 1.89031 A30 1.91569 -0.00000 0.00000 -0.00001 -0.00001 1.91569 A31 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A32 1.89464 0.00000 0.00000 0.00000 0.00000 1.89464 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A44 2.24371 0.00000 0.00000 0.00001 0.00001 2.24372 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20933 -0.00000 0.00000 -0.00001 -0.00001 2.20932 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08909 A50 2.07666 0.00002 0.00000 0.00008 0.00008 2.07674 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10780 A52 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A53 2.08024 -0.00001 0.00000 -0.00003 -0.00003 2.08021 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07889 0.00000 0.00000 0.00001 0.00000 2.07890 A65 2.09785 -0.00001 0.00000 -0.00003 -0.00003 2.09782 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14476 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 -3.13967 -0.00000 0.00000 -0.00001 -0.00001 -3.13968 D3 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D4 -3.10417 -0.00000 0.00000 -0.00001 -0.00001 -3.10418 D5 1.19139 -0.00000 0.00000 -0.00002 -0.00002 1.19137 D6 -0.92665 -0.00001 0.00000 -0.00002 -0.00002 -0.92667 D7 -3.03027 -0.00000 0.00000 -0.00001 -0.00001 -3.03028 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04848 -0.00000 0.00000 -0.00001 -0.00001 3.04847 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12930 0.00000 0.00000 0.00000 0.00000 3.12931 D12 -3.03868 0.00000 0.00000 0.00001 0.00001 -3.03867 D13 0.10569 0.00001 0.00000 0.00002 0.00002 0.10571 D14 -1.58846 0.00001 0.00000 0.00002 0.00002 -1.58844 D15 2.55452 0.00001 0.00000 0.00002 0.00002 2.55454 D16 0.50227 0.00001 0.00000 0.00002 0.00002 0.50229 D17 1.42440 0.00000 0.00000 0.00000 0.00000 1.42440 D18 -0.71581 0.00000 0.00000 0.00000 0.00000 -0.71581 D19 -2.76806 0.00000 0.00000 0.00000 0.00000 -2.76806 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13409 -0.00000 0.00000 -0.00001 -0.00001 -3.13410 D26 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D27 3.13170 0.00000 0.00000 0.00001 0.00001 3.13171 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14085 D30 0.88125 0.00000 0.00000 0.00000 0.00000 0.88126 D31 3.00769 0.00000 0.00000 0.00001 0.00001 3.00769 D32 -1.16146 0.00000 0.00000 0.00000 0.00000 -1.16145 D33 3.01121 0.00000 0.00000 0.00000 0.00000 3.01122 D34 -1.14554 0.00000 0.00000 0.00001 0.00001 -1.14553 D35 0.96851 0.00000 0.00000 0.00000 0.00000 0.96851 D36 -1.17285 0.00000 0.00000 0.00001 0.00001 -1.17284 D37 0.95358 0.00000 0.00000 0.00001 0.00001 0.95359 D38 3.06763 0.00000 0.00000 0.00000 0.00000 3.06763 D39 -1.02048 0.00000 0.00000 0.00002 0.00002 -1.02046 D40 1.09893 0.00000 0.00000 0.00001 0.00001 1.09895 D41 -3.11903 0.00001 0.00000 0.00002 0.00002 -3.11901 D42 3.14073 0.00000 0.00000 0.00002 0.00002 3.14075 D43 -1.02304 0.00000 0.00000 0.00001 0.00001 -1.02302 D44 1.04218 0.00000 0.00000 0.00002 0.00002 1.04220 D45 1.04578 0.00000 0.00000 0.00001 0.00001 1.04579 D46 -3.11799 0.00000 0.00000 0.00001 0.00001 -3.11798 D47 -1.05277 0.00000 0.00000 0.00001 0.00001 -1.05276 D48 -0.04990 0.00001 0.00000 0.00004 0.00004 -0.04986 D49 3.13901 0.00000 0.00000 0.00001 0.00001 3.13903 D50 2.02623 0.00001 0.00000 0.00003 0.00003 2.02626 D51 -1.06804 0.00000 0.00000 0.00001 0.00001 -1.06803 D52 -2.15253 0.00001 0.00000 0.00004 0.00004 -2.15250 D53 1.03638 0.00000 0.00000 0.00001 0.00001 1.03639 D54 0.99791 0.00000 0.00000 0.00001 0.00001 0.99792 D55 3.09716 0.00000 0.00000 0.00001 0.00001 3.09717 D56 -1.08707 0.00000 0.00000 0.00001 0.00001 -1.08707 D57 -1.12093 -0.00000 0.00000 -0.00000 -0.00000 -1.12093 D58 0.97831 -0.00000 0.00000 -0.00000 -0.00000 0.97831 D59 3.07727 -0.00000 0.00000 -0.00000 -0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 0.00000 0.00000 0.00000 0.00000 -1.10023 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33423 0.00001 0.00000 0.00005 0.00005 2.33427 D64 -0.80428 0.00001 0.00000 0.00003 0.00003 -0.80425 D65 -1.81731 0.00001 0.00000 0.00005 0.00005 -1.81726 D66 1.32737 0.00001 0.00000 0.00003 0.00003 1.32741 D67 0.27169 0.00001 0.00000 0.00005 0.00005 0.27173 D68 -2.86682 0.00001 0.00000 0.00003 0.00003 -2.86679 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D71 3.09553 0.00000 0.00000 0.00001 0.00001 3.09553 D72 -0.03165 -0.00000 0.00000 -0.00001 -0.00001 -0.03166 D73 2.84487 0.00001 0.00000 0.00004 0.00004 2.84491 D74 -0.29630 0.00001 0.00000 0.00005 0.00005 -0.29625 D75 -0.31182 0.00002 0.00000 0.00005 0.00005 -0.31177 D76 2.83019 0.00002 0.00000 0.00006 0.00006 2.83025 D77 3.12828 0.00000 0.00000 0.00001 0.00001 3.12829 D78 -0.03737 0.00000 0.00000 0.00001 0.00001 -0.03736 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10381 0.00000 0.00000 0.00000 0.00000 3.10381 D81 -3.13164 -0.00000 0.00000 -0.00001 -0.00001 -3.13165 D82 0.00353 -0.00000 0.00000 -0.00001 -0.00001 0.00352 D83 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D84 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D90 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D91 0.01094 -0.00000 0.00000 -0.00000 -0.00000 0.01093 D92 -3.12718 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D93 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09751 -0.00001 0.00000 -0.00002 -0.00002 -3.09753 D102 0.02932 -0.00000 0.00000 -0.00002 -0.00002 0.02930 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12597 0.00000 0.00000 0.00001 0.00001 3.12597 D105 -0.03527 0.00000 0.00000 0.00001 0.00001 -0.03526 D106 3.09462 0.00001 0.00000 0.00002 0.00002 3.09464 D107 -3.13084 -0.00000 0.00000 -0.00001 -0.00001 -3.13085 D108 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12437 -0.00000 0.00000 -0.00000 -0.00000 -3.12438 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00197 D121 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D122 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032972 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-9.170605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996499 7.964439 6.678200 2 9 0 -2.064650 10.761692 2.811072 3 9 0 2.430730 9.545644 0.021288 4 8 0 1.047741 8.400542 4.457295 5 7 0 1.087249 11.117683 5.117306 6 7 0 2.049374 10.817859 6.013621 7 7 0 2.793344 12.358734 4.529251 8 7 0 -0.521876 7.364216 6.469139 9 7 0 3.798063 4.337886 11.941039 10 6 0 3.046169 11.590063 5.619704 11 6 0 1.551995 12.026803 4.237017 12 6 0 -0.157370 10.397102 5.118688 13 6 0 -0.093709 9.162118 4.176107 14 6 0 -1.385499 8.298426 4.350518 15 6 0 -1.352471 7.072009 3.431634 16 6 0 -1.510889 7.858122 5.780467 17 6 0 -2.201358 7.297977 8.045737 18 6 0 -0.884043 7.047926 7.757989 19 6 0 3.018572 4.796423 11.243182 20 6 0 0.117076 6.480439 8.667613 21 6 0 -0.083003 6.468119 10.055237 22 6 0 0.863279 5.914970 10.903000 23 6 0 2.039890 5.367628 10.371620 24 6 0 2.255173 5.385853 8.986982 25 6 0 1.300254 5.938175 8.146996 26 6 0 0.035951 9.647039 2.741263 27 6 0 1.181592 9.353453 2.002505 28 6 0 1.319019 9.842249 0.710740 29 6 0 0.345317 10.629671 0.111104 30 6 0 -0.802732 10.930259 0.838164 31 6 0 -0.936924 10.438333 2.127181 32 1 0 3.990994 11.603551 6.145014 33 1 0 0.956636 12.408277 3.419394 34 1 0 0.911080 8.008773 5.339461 35 1 0 -2.250475 8.919579 4.100445 36 1 0 -2.739226 7.103515 8.962810 37 1 0 -0.977149 6.915164 10.479391 38 1 0 0.707443 5.910471 11.977043 39 1 0 3.169221 4.964650 8.580747 40 1 0 1.458786 5.949996 7.073921 41 1 0 1.964791 8.754553 2.450599 42 1 0 0.490031 10.996370 -0.899388 43 1 0 -1.596315 11.541046 0.420437 44 1 0 -0.967710 11.065489 4.822130 45 1 0 -0.326103 10.072703 6.147298 46 1 0 -0.458730 6.479321 3.637659 47 1 0 -2.235327 6.446219 3.587837 48 1 0 -1.327071 7.381485 2.383502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.733241 5.428637 0.000000 4 O 4.634488 4.239346 4.785611 0.000000 5 N 5.390393 3.921723 5.499604 2.796432 0.000000 6 N 5.834768 5.213892 6.137754 3.044478 1.348688 7 N 7.579584 5.394700 5.326039 4.326615 2.190155 8 N 2.554943 5.225366 7.419656 2.754122 4.301773 9 N 9.328206 12.609242 13.079403 8.948512 9.993872 10 C 7.125967 5.890252 5.991717 3.939284 2.076755 11 C 6.568940 4.088269 4.969979 3.667774 1.348109 12 C 4.050998 3.015913 5.779855 2.424043 1.438164 13 C 4.015109 2.882111 4.876720 1.400704 2.470779 14 C 2.850433 2.983089 5.904353 2.437721 3.827618 15 C 3.746925 3.808682 5.662327 2.928822 5.016095 16 C 1.739041 4.189830 7.179988 2.931142 4.220763 17 C 1.716561 6.278354 9.534150 4.964797 5.829305 18 C 2.543308 6.297450 8.779684 4.056592 5.236613 19 C 8.188801 11.511909 12.199654 7.932346 9.011919 20 C 3.981755 7.575495 9.460835 4.720139 5.920299 21 C 4.704447 8.650990 10.792134 6.029080 6.882667 22 C 6.078417 9.876375 11.578011 6.910804 7.784127 23 C 6.763874 10.154066 11.168614 6.720280 7.847195 24 C 6.289645 9.257558 9.885259 5.573536 7.013723 25 C 4.972444 7.941094 8.962083 4.443074 6.004306 26 C 5.246558 2.379044 3.625397 2.349945 2.985566 27 C 6.422455 3.629739 2.350000 2.636655 3.580977 28 C 7.600029 4.087295 1.341350 4.023529 4.593285 29 C 7.835684 3.621491 2.352048 4.934754 5.084357 30 C 6.907585 2.348024 3.611055 4.787675 4.681689 31 C 5.574386 1.357952 4.070967 3.677080 3.674186 32 H 7.896359 6.963815 6.646008 4.665877 3.118330 33 H 6.781945 3.494204 4.681319 4.140951 2.136726 34 H 4.130783 4.777686 5.740580 0.974872 3.121811 35 H 2.848450 2.256190 6.240605 3.357822 4.123842 36 H 2.454959 7.188963 10.613352 6.026862 6.748581 37 H 4.430328 8.647633 11.309508 6.524735 7.118628 38 H 6.783488 10.734704 12.614447 7.928611 8.620632 39 H 7.115794 9.710214 9.736283 5.771385 7.361375 40 H 4.905522 7.330682 7.975775 3.608444 5.538174 41 H 6.565919 4.516076 2.597012 2.234532 3.669576 42 H 8.875152 4.510984 2.592019 5.978579 6.047478 43 H 7.342494 2.557707 4.511988 5.757605 5.425986 44 H 4.144574 2.310827 6.075146 3.361114 2.076707 45 H 3.443494 3.824611 6.738391 2.745848 2.037260 46 H 4.229744 4.647680 5.552428 2.575334 5.108209 47 H 3.526289 4.388143 6.640692 3.918401 5.933073 48 H 4.644487 3.486063 4.938087 3.313431 5.221283 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329720 6.300719 0.000000 9 N 8.954454 10.967136 7.600146 0.000000 10 C 1.321011 1.357889 5.595558 9.649803 0.000000 11 C 2.205732 1.317773 5.569832 11.113785 2.082095 12 C 2.418194 3.591956 3.339908 9.945050 3.454972 13 C 3.272727 4.321821 2.945128 9.935455 4.223473 14 C 4.572943 5.829303 2.471265 10.008556 5.664396 15 C 5.680722 6.807497 3.162548 10.315687 6.674466 16 C 4.635718 6.351966 1.302444 8.861697 5.892369 17 C 5.881138 7.932464 2.304498 7.741354 7.200290 18 C 5.085287 7.221676 1.375622 6.838445 6.375722 19 C 8.034011 10.115144 6.474551 1.142307 8.819173 20 C 5.439730 7.670906 2.454100 5.371733 6.631560 21 C 6.308878 8.573754 3.722324 4.812152 7.463243 22 C 7.025039 9.266711 4.866014 3.489652 8.055117 23 C 6.978342 9.142020 5.077239 2.571890 7.893796 24 C 6.195960 8.293496 4.238567 3.493594 7.103272 25 C 5.378084 7.519373 2.858138 4.816091 6.432672 26 C 4.016593 4.260682 4.406758 11.268384 4.595887 27 C 4.357360 4.244279 5.177807 11.435746 4.643619 28 C 5.441120 4.804930 6.533659 12.750031 5.489610 29 C 6.146458 5.338776 7.199989 13.836740 6.209801 30 C 5.910373 5.347563 6.671089 13.707681 6.173532 31 C 4.915937 4.834540 5.336203 12.487888 5.421183 32 H 2.098681 2.148339 6.200243 9.296290 1.081124 33 H 3.233190 2.146563 6.076964 12.075733 3.142767 34 H 3.105023 4.808484 1.935198 8.086465 4.178849 35 H 5.074684 6.119785 3.319326 10.911078 6.123240 36 H 6.739789 8.825140 3.347088 7.697707 8.048370 37 H 6.658376 8.902429 4.060916 5.619735 7.852282 38 H 7.838727 10.069791 5.827658 3.467889 8.839863 39 H 6.488779 8.439691 4.882725 3.475606 7.258031 40 H 5.016884 7.023412 2.507748 5.635596 6.036961 41 H 4.118193 4.242336 4.925974 10.627148 4.387792 42 H 7.088943 6.052389 8.277179 14.837622 7.027437 43 H 6.715486 6.067954 7.428804 14.618792 6.970468 44 H 3.253271 3.987956 4.075639 10.892754 4.125836 45 H 2.493194 4.192250 2.734559 9.135880 3.735365 46 H 5.546052 6.777789 2.967205 9.573512 6.506343 47 H 6.584400 7.818672 3.475707 10.517739 7.647340 48 H 6.032148 6.808455 4.164261 11.263969 6.878252 11 12 13 14 15 11 C 0.000000 12 C 2.520951 0.000000 13 C 3.304311 1.554894 0.000000 14 C 4.747899 2.550064 1.563683 0.000000 15 C 5.799530 3.915439 2.550937 1.532821 0.000000 16 C 5.398277 2.952353 2.506547 1.501448 2.481952 17 C 7.138333 4.727587 4.784480 3.914226 4.696980 18 C 6.566638 4.325615 4.233712 3.664160 4.351707 19 C 10.174261 8.886149 8.870690 8.897678 9.236048 20 C 7.242329 5.292489 5.235404 4.919361 5.470375 21 C 8.211204 6.309672 6.466987 6.131096 6.771141 22 C 9.069959 7.388471 7.530663 7.326178 7.878426 23 C 9.067304 7.597161 7.571973 7.521737 7.910526 24 C 8.195050 6.774709 6.551484 6.575285 6.835211 25 C 7.240352 5.583668 5.301406 5.215103 5.527854 26 C 3.193579 2.500423 1.520111 2.535544 3.005846 27 C 3.503861 3.548608 2.527360 3.635410 3.697144 28 C 4.154658 4.681622 3.803570 4.790177 4.713211 29 C 4.520090 5.038123 4.344042 5.138391 5.154160 30 C 4.277774 4.361609 3.843293 4.427505 4.681282 31 C 3.628962 3.091685 2.556918 3.118277 3.634063 32 H 3.125430 4.440471 5.149950 6.561307 7.513317 33 H 1.080963 2.858921 3.494765 4.821147 5.814455 34 H 4.215533 2.625727 1.921770 2.517178 3.104995 35 H 4.912461 2.756988 2.171679 1.093869 2.160378 36 H 8.061418 5.682514 5.843726 4.953142 5.702454 37 H 8.455333 6.444616 6.749864 6.296288 7.059486 38 H 9.901050 8.241043 8.489385 8.261151 8.866591 39 H 8.447332 7.250076 6.904079 7.053678 7.169381 40 H 6.707033 5.119732 4.596227 4.584977 4.735856 41 H 3.750908 3.784208 2.716783 3.878426 3.846767 42 H 5.345299 6.082391 5.428248 6.193386 6.128065 43 H 4.971327 5.045070 4.692779 5.099467 5.394354 44 H 2.759601 1.091485 2.191813 2.837887 4.246105 45 H 3.315860 1.091670 2.183750 2.738393 4.175216 46 H 5.931003 4.199199 2.760537 2.162455 1.092016 47 H 6.775556 4.719204 3.508375 2.175905 1.093364 48 H 5.770920 4.235964 2.811631 2.171025 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433507 0.000000 18 C 2.227094 1.371366 0.000000 19 C 7.728601 6.612797 5.696160 0.000000 20 C 3.589414 2.535790 1.466866 4.229438 0.000000 21 C 4.716421 3.035487 2.501038 3.718272 1.402029 22 C 5.971001 4.412330 3.771978 2.451970 2.423537 23 C 6.315795 5.208086 4.266597 1.429585 2.799857 24 C 5.529654 4.939921 3.758668 2.453700 2.423133 25 C 4.145984 3.757739 2.480731 3.720562 1.401786 26 C 3.850936 6.217805 5.724449 10.232650 6.719789 27 C 4.874266 7.224264 6.535128 10.465712 7.335603 28 C 6.135737 8.524585 7.894646 11.801744 8.721139 29 C 6.577892 8.974639 8.533175 12.848978 9.512206 30 C 5.862242 8.191382 7.934929 12.668493 9.052470 31 C 4.509260 6.818353 6.572949 11.427098 7.717065 32 H 6.665722 7.777913 6.864502 8.560018 6.900508 33 H 5.689223 7.582291 7.137567 11.108715 7.961653 34 H 2.466398 4.185264 3.161483 7.043766 3.747379 35 H 2.120413 4.265834 4.329879 9.786826 5.693305 36 H 3.493644 1.080805 2.212779 6.608707 2.938338 37 H 4.822233 2.750982 2.726228 4.586745 2.160753 38 H 6.863810 5.083449 4.650489 2.668516 3.409652 39 H 6.173911 5.879946 4.630974 2.671994 3.408922 40 H 3.759380 4.019718 2.676237 4.598521 2.149746 41 H 4.896117 7.126288 6.260736 9.699833 6.872911 42 H 7.646747 10.046738 9.613972 13.866321 10.585850 43 H 6.503933 8.747280 8.633372 13.561671 9.826564 44 H 3.391262 5.109567 4.976654 9.819447 6.081709 45 H 2.538238 3.849644 3.472017 8.061887 4.410528 46 H 2.756765 4.810208 4.181067 8.530401 5.062804 47 H 2.706641 4.538670 4.424724 9.430248 5.598133 48 H 3.435163 5.729945 5.403022 10.201034 6.510568 21 22 23 24 25 21 C 0.000000 22 C 1.385686 0.000000 23 C 2.412022 1.402269 0.000000 24 C 2.789182 2.426615 1.401393 0.000000 25 C 2.415705 2.790528 2.412786 1.386545 0.000000 26 C 7.975833 9.012590 8.975048 7.879826 6.676532 27 C 8.647014 9.546900 9.309434 8.104156 7.030858 28 C 10.033447 10.932218 10.671199 9.446271 8.398812 29 C 10.788316 11.788203 11.654993 10.484579 9.354015 30 C 10.265630 11.367922 11.397813 10.319615 9.097389 31 C 8.907629 10.035763 10.126413 9.098016 7.841846 32 H 7.632821 8.048663 7.781885 7.053341 6.583654 33 H 8.966646 9.908386 9.953774 9.055312 8.020630 34 H 5.059681 5.944684 5.794177 4.689425 3.510141 35 H 6.794641 8.062127 8.387563 7.527704 6.153943 36 H 2.941538 4.260872 5.276173 5.281569 4.282636 37 H 1.085934 2.137057 3.392493 3.874788 3.403108 38 H 2.151537 1.085299 2.155801 3.407515 3.875753 39 H 3.874468 3.407834 2.155228 1.085322 2.151494 40 H 3.396147 3.875268 3.398772 2.147624 1.084786 41 H 8.200718 8.984411 8.615073 7.359128 6.389251 42 H 11.867487 12.855205 12.693322 11.503649 10.396098 43 H 10.993365 12.148517 12.262100 11.229695 9.974065 44 H 7.021676 8.176634 8.503418 7.745401 6.518262 45 H 5.322041 6.427914 6.751337 6.057505 4.872182 46 H 6.428577 7.406171 7.268094 6.097228 4.870419 47 H 6.816175 7.962110 8.090769 7.102093 5.791750 48 H 7.825437 8.917968 8.899555 7.773092 6.496448 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824714 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396939 1.386205 32 H 5.572776 5.487811 6.306582 7.116705 7.183021 33 H 2.988638 3.374927 3.748683 3.805514 3.455816 34 H 3.193806 3.607854 4.995308 5.875790 5.633286 35 H 2.757593 4.045823 5.008263 5.057409 4.096495 36 H 7.271779 8.299450 9.595138 10.015032 9.187157 37 H 8.268503 9.080915 10.453074 11.092694 10.445318 38 H 9.985614 10.562687 11.948326 12.775073 12.310708 39 H 8.114291 8.153866 9.441993 10.573635 10.550474 40 H 5.870649 6.113887 7.460512 8.462860 8.294707 41 H 2.145097 1.082991 2.151096 3.407639 3.872057 42 H 3.909120 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873663 3.386643 2.167077 1.085048 44 H 2.710968 3.937112 4.860964 4.909964 3.989673 45 H 3.451572 4.468755 5.684689 6.098906 5.399026 46 H 3.329065 3.691208 4.799639 5.505315 5.269380 47 H 4.015052 4.758216 5.695970 6.020686 5.451573 48 H 2.668062 3.213597 3.981869 4.302486 3.905995 31 32 33 34 35 31 C 0.000000 32 H 6.464139 0.000000 33 H 3.022592 4.157393 0.000000 34 H 4.431323 4.801792 4.800454 0.000000 35 H 2.815280 7.095062 4.787526 3.515702 0.000000 36 H 7.816337 8.572406 8.516416 5.222345 5.213402 37 H 9.064973 8.090132 9.151905 5.583930 6.806613 38 H 10.964728 8.786662 10.747880 6.964326 8.935592 39 H 9.405857 7.119207 9.324306 4.987166 8.067693 40 H 7.096114 6.263994 7.437548 2.747162 5.605230 41 H 3.370410 5.086354 3.912115 3.164177 4.529646 42 H 3.392304 7.889804 4.567612 6.930097 6.068093 43 H 2.136293 7.999544 4.032789 6.554447 4.565355 44 H 2.767133 5.160260 2.733835 3.625051 2.602162 45 H 4.082662 4.580483 3.813368 2.538313 3.036859 46 H 4.264269 7.234957 6.099460 2.666783 3.062577 47 H 4.444810 8.479640 6.764845 3.925511 2.525966 48 H 3.092286 7.762514 5.617564 3.760386 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332468 0.000000 38 H 4.731647 2.467837 0.000000 39 H 6.295274 4.960014 4.299972 0.000000 40 H 4.745716 4.296807 4.960512 2.483348 0.000000 41 H 8.201378 8.746420 10.021121 7.307033 5.431086 42 H 11.083562 12.177252 13.846159 11.551306 9.485675 43 H 9.693815 11.088945 13.060084 11.513035 9.212075 44 H 5.998394 7.016401 8.976253 8.274155 6.093170 45 H 4.750405 5.400088 7.237287 6.650652 4.587066 46 H 5.826449 6.875173 8.439720 6.315883 3.970510 47 H 5.438408 7.021142 8.906497 7.505554 5.103478 48 H 6.734890 8.116854 9.916611 8.028922 5.640053 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423138 5.904706 4.471711 0.000000 45 H 4.544370 7.153671 6.047016 1.775768 0.000000 46 H 3.529766 6.472146 6.104562 4.763923 4.385005 47 H 4.925719 6.947419 6.033077 4.946513 4.831911 48 H 3.567376 5.210241 4.607392 4.432599 4.734000 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772238 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344562 0.0740523 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8984961677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8441485344 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000208 -0.000315 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156616 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004735 -0.000001698 -0.000030898 2 9 0.000001409 -0.000000381 -0.000004901 3 9 0.000007074 -0.000000592 -0.000004040 4 8 0.000002723 0.000003135 -0.000015765 5 7 -0.000003460 0.000016694 0.000011208 6 7 0.000001016 -0.000000272 -0.000007686 7 7 0.000006088 0.000003092 0.000000267 8 7 -0.000005708 0.000011930 0.000003722 9 7 0.035466835 -0.020857837 0.031748199 10 6 -0.000003144 0.000000692 -0.000001185 11 6 -0.000001368 -0.000008962 -0.000000046 12 6 -0.000006821 -0.000012685 0.000001268 13 6 -0.000002103 -0.000020530 -0.000000693 14 6 0.000000609 -0.000012748 -0.000001787 15 6 -0.000003737 0.000001877 -0.000000839 16 6 -0.000023207 0.000017701 0.000002862 17 6 0.000031127 0.000001674 -0.000002316 18 6 -0.000042732 0.000000471 -0.000010614 19 6 -0.034510371 0.020300924 -0.030894058 20 6 0.000091347 -0.000049469 0.000085012 21 6 -0.000080646 0.000049117 -0.000153158 22 6 0.000460568 -0.000214357 -0.000206781 23 6 -0.001132308 0.000664528 -0.001017188 24 6 -0.000086065 -0.000006279 0.000546551 25 6 -0.000142043 0.000083170 -0.000051586 26 6 0.000012857 0.000024354 0.000011641 27 6 -0.000006695 -0.000010464 -0.000005825 28 6 -0.000006446 0.000001528 0.000003879 29 6 0.000001044 -0.000002171 -0.000001375 30 6 -0.000000801 -0.000000442 -0.000000203 31 6 0.000001016 0.000004891 0.000003233 32 1 -0.000001097 0.000001358 0.000001276 33 1 -0.000002478 0.000003466 0.000003511 34 1 -0.000004629 -0.000002303 0.000015981 35 1 0.000006450 0.000005137 -0.000003965 36 1 0.000002881 -0.000001700 -0.000004124 37 1 -0.000014275 0.000005318 -0.000014282 38 1 -0.000012128 0.000000561 0.000018052 39 1 0.000015063 -0.000003303 -0.000013643 40 1 -0.000014978 0.000005743 -0.000006553 41 1 0.000000228 0.000001091 0.000002058 42 1 0.000001064 0.000000938 0.000000140 43 1 0.000000390 0.000000160 -0.000000235 44 1 -0.000000899 -0.000002011 -0.000001495 45 1 -0.000000372 -0.000000039 -0.000000881 46 1 0.000000437 -0.000000856 0.000001355 47 1 0.000000691 0.000001185 -0.000000288 48 1 0.000002326 -0.000001635 -0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.035466835 RMS 0.006044905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970247 RMS 0.003224492 Search for a local minimum. Step number 88 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 ITU= -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313738 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53478 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59955 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77197 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86076 -0.00001 0.00000 -0.00001 -0.00001 1.86075 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78254 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96348 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89898 -0.00000 0.00000 -0.00000 -0.00000 1.89898 A26 1.93045 0.00000 0.00000 0.00000 0.00000 1.93045 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91473 -0.00001 0.00000 -0.00001 -0.00001 1.91472 A29 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A30 1.91569 0.00000 0.00000 0.00000 0.00000 1.91569 A31 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A32 1.89464 0.00000 0.00000 0.00000 0.00000 1.89464 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11217 -0.00001 0.00000 -0.00001 -0.00001 2.11217 A44 2.24372 -0.00001 0.00000 -0.00001 -0.00001 2.24371 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20932 0.00001 0.00000 0.00001 0.00001 2.20933 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08909 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07674 -0.00009 0.00000 -0.00009 -0.00009 2.07665 A51 2.10780 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09493 -0.00001 0.00000 -0.00000 -0.00000 2.09492 A53 2.08021 0.00003 0.00000 0.00003 0.00003 2.08024 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09782 0.00003 0.00000 0.00003 0.00003 2.09785 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13704 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14476 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 -3.13968 -0.00000 0.00000 -0.00000 -0.00000 -3.13969 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10418 -0.00000 0.00000 -0.00000 -0.00000 -3.10418 D5 1.19137 -0.00000 0.00000 -0.00000 -0.00000 1.19137 D6 -0.92667 -0.00000 0.00000 -0.00000 -0.00000 -0.92667 D7 -3.03028 -0.00000 0.00000 -0.00000 -0.00000 -3.03028 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01225 D9 3.04847 -0.00000 0.00000 -0.00000 -0.00000 3.04847 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12931 0.00000 0.00000 0.00000 0.00000 3.12931 D12 -3.03867 0.00000 0.00000 0.00000 0.00000 -3.03867 D13 0.10571 0.00000 0.00000 0.00000 0.00000 0.10571 D14 -1.58844 0.00001 0.00000 0.00001 0.00001 -1.58843 D15 2.55454 0.00001 0.00000 0.00001 0.00001 2.55454 D16 0.50229 0.00000 0.00000 0.00000 0.00000 0.50229 D17 1.42440 0.00000 0.00000 0.00000 0.00000 1.42440 D18 -0.71581 0.00000 0.00000 0.00000 0.00000 -0.71580 D19 -2.76806 0.00000 0.00000 0.00000 0.00000 -2.76806 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01041 D25 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D26 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D27 3.13171 0.00000 0.00000 0.00000 0.00000 3.13172 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D30 0.88126 0.00001 0.00000 0.00001 0.00001 0.88126 D31 3.00769 0.00000 0.00000 0.00000 0.00000 3.00770 D32 -1.16145 0.00001 0.00000 0.00001 0.00001 -1.16145 D33 3.01122 0.00000 0.00000 0.00000 0.00000 3.01122 D34 -1.14553 -0.00000 0.00000 -0.00000 -0.00000 -1.14553 D35 0.96851 0.00000 0.00000 0.00000 0.00000 0.96851 D36 -1.17284 0.00000 0.00000 0.00000 0.00000 -1.17284 D37 0.95359 -0.00000 0.00000 -0.00000 -0.00000 0.95359 D38 3.06763 0.00000 0.00000 0.00000 0.00000 3.06763 D39 -1.02046 0.00000 0.00000 0.00000 0.00000 -1.02046 D40 1.09895 0.00000 0.00000 0.00000 0.00000 1.09895 D41 -3.11901 0.00000 0.00000 0.00000 0.00000 -3.11901 D42 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D43 -1.02302 0.00000 0.00000 0.00000 0.00000 -1.02302 D44 1.04220 0.00000 0.00000 0.00000 0.00000 1.04221 D45 1.04579 0.00000 0.00000 0.00000 0.00000 1.04579 D46 -3.11798 0.00000 0.00000 0.00000 0.00000 -3.11798 D47 -1.05276 0.00000 0.00000 0.00000 0.00000 -1.05275 D48 -0.04986 0.00001 0.00000 0.00001 0.00001 -0.04986 D49 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D50 2.02626 0.00001 0.00000 0.00001 0.00001 2.02627 D51 -1.06803 0.00000 0.00000 0.00000 0.00000 -1.06802 D52 -2.15250 0.00001 0.00000 0.00001 0.00001 -2.15249 D53 1.03639 0.00001 0.00000 0.00001 0.00001 1.03640 D54 0.99792 -0.00000 0.00000 -0.00000 -0.00000 0.99792 D55 3.09717 -0.00000 0.00000 -0.00000 -0.00000 3.09716 D56 -1.08707 -0.00000 0.00000 -0.00000 -0.00000 -1.08707 D57 -1.12093 0.00001 0.00000 0.00001 0.00001 -1.12093 D58 0.97831 0.00000 0.00000 0.00000 0.00000 0.97832 D59 3.07727 0.00000 0.00000 0.00000 0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 -0.00000 0.00000 -0.00000 -0.00000 -1.10023 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33427 0.00001 0.00000 0.00001 0.00001 2.33429 D64 -0.80425 0.00001 0.00000 0.00001 0.00001 -0.80423 D65 -1.81726 0.00001 0.00000 0.00001 0.00001 -1.81725 D66 1.32741 0.00001 0.00000 0.00001 0.00001 1.32742 D67 0.27173 0.00001 0.00000 0.00001 0.00001 0.27174 D68 -2.86679 0.00001 0.00000 0.00001 0.00001 -2.86678 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14156 -0.00001 0.00000 -0.00001 -0.00001 -3.14156 D71 3.09553 0.00000 0.00000 0.00000 0.00000 3.09553 D72 -0.03166 -0.00000 0.00000 -0.00000 -0.00000 -0.03166 D73 2.84491 0.00001 0.00000 0.00001 0.00001 2.84492 D74 -0.29625 0.00001 0.00000 0.00001 0.00001 -0.29624 D75 -0.31177 0.00001 0.00000 0.00001 0.00001 -0.31176 D76 2.83025 0.00001 0.00000 0.00001 0.00001 2.83026 D77 3.12829 0.00000 0.00000 0.00000 0.00000 3.12829 D78 -0.03736 0.00000 0.00000 0.00000 0.00000 -0.03735 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10381 0.00000 0.00000 0.00000 0.00000 3.10381 D81 -3.13165 -0.00000 0.00000 -0.00000 -0.00000 -3.13166 D82 0.00352 -0.00000 0.00000 -0.00000 -0.00000 0.00352 D83 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D84 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D90 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D91 0.01093 -0.00000 0.00000 -0.00000 -0.00000 0.01093 D92 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D93 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13906 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09753 -0.00001 0.00000 -0.00001 -0.00001 -3.09753 D102 0.02930 -0.00000 0.00000 -0.00000 -0.00000 0.02930 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D104 3.12597 0.00000 0.00000 0.00000 0.00000 3.12597 D105 -0.03526 0.00000 0.00000 0.00000 0.00000 -0.03526 D106 3.09464 0.00001 0.00000 0.00000 0.00000 3.09465 D107 -3.13085 -0.00000 0.00000 -0.00000 -0.00000 -3.13085 D108 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12438 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00197 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D122 0.00136 0.00000 0.00000 0.00000 0.00000 0.00136 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.044953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997060 7.964880 6.677575 2 9 0 -2.064713 10.762106 2.810493 3 9 0 2.430809 9.545682 0.021099 4 8 0 1.047360 8.400708 4.456991 5 7 0 1.087012 11.117852 5.117002 6 7 0 2.049050 10.817964 6.013386 7 7 0 2.793238 12.358789 4.529074 8 7 0 -0.522459 7.364524 6.468705 9 7 0 3.815552 4.327102 11.957553 10 6 0 3.045927 11.590100 5.619544 11 6 0 1.551886 12.026941 4.236749 12 6 0 -0.157660 10.397356 5.118284 13 6 0 -0.094009 9.162368 4.175708 14 6 0 -1.385871 8.298768 4.350014 15 6 0 -1.352853 7.072347 3.431135 16 6 0 -1.511400 7.858482 5.779956 17 6 0 -2.202036 7.298373 8.045176 18 6 0 -0.884719 7.048250 7.757535 19 6 0 3.018069 4.796285 11.243479 20 6 0 0.116330 6.480706 8.667252 21 6 0 -0.083791 6.468369 10.054796 22 6 0 0.862513 5.915130 10.902601 23 6 0 2.038984 5.367811 10.371412 24 6 0 2.254313 5.386036 8.986985 25 6 0 1.299483 5.938404 8.146806 26 6 0 0.035806 9.647282 2.740875 27 6 0 1.181485 9.353602 2.002214 28 6 0 1.319061 9.842381 0.710458 29 6 0 0.345474 10.629878 0.110735 30 6 0 -0.802612 10.930562 0.837697 31 6 0 -0.936954 10.438652 2.126705 32 1 0 3.990714 11.603522 6.144925 33 1 0 0.956612 12.408456 3.419084 34 1 0 0.910590 8.008950 5.339154 35 1 0 -2.250784 8.919977 4.099867 36 1 0 -2.739978 7.103943 8.962209 37 1 0 -0.977941 6.915443 10.478921 38 1 0 0.706609 5.910631 11.976645 39 1 0 3.168389 4.964789 8.580832 40 1 0 1.458134 5.950198 7.073747 41 1 0 1.964597 8.754640 2.450377 42 1 0 0.490303 10.996561 -0.899746 43 1 0 -1.596111 11.541410 0.419900 44 1 0 -0.967929 11.065800 4.821661 45 1 0 -0.326501 10.072966 6.146879 46 1 0 -0.459169 6.479599 3.637235 47 1 0 -2.235764 6.446620 3.587271 48 1 0 -1.327346 7.381816 2.383002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862928 0.000000 3 F 8.733234 5.428640 0.000000 4 O 4.634466 4.239358 4.785607 0.000000 5 N 5.390387 3.921723 5.499613 2.796437 0.000000 6 N 5.834763 5.213894 6.137748 3.044483 1.348686 7 N 7.579581 5.394683 5.326046 4.326626 2.190158 8 N 2.554938 5.225384 7.419627 2.754088 4.301741 9 N 9.355388 12.635486 13.100764 8.973048 10.017603 10 C 7.125963 5.890245 5.991711 3.939292 2.076756 11 C 6.568933 4.088252 4.969996 3.667781 1.348108 12 C 4.050990 3.015924 5.779863 2.424043 1.438168 13 C 4.015099 2.882126 4.876722 1.400703 2.470782 14 C 2.850430 2.983117 5.904350 2.437714 3.827618 15 C 3.746920 3.808709 5.662317 2.928813 5.016094 16 C 1.739031 4.189857 7.179978 2.931125 4.220752 17 C 1.716574 6.278393 9.534121 4.964754 5.829276 18 C 2.543327 6.297487 8.779655 4.056558 5.236583 19 C 8.189582 11.512643 12.200141 7.932967 9.012486 20 C 3.981807 7.575550 9.460806 4.720118 5.920272 21 C 4.704498 8.651021 10.792040 6.029001 6.882607 22 C 6.078538 9.876439 11.577890 6.910727 7.784078 23 C 6.763944 10.154125 11.168577 6.720279 7.847168 24 C 6.289732 9.257709 9.885389 5.573673 7.013778 25 C 4.972477 7.941168 8.962113 4.443111 6.004293 26 C 5.246558 2.379046 3.625402 2.349945 2.985564 27 C 6.422444 3.629738 2.350005 2.636651 3.580979 28 C 7.600026 4.087293 1.341354 4.023525 4.593289 29 C 7.835696 3.621488 2.352050 4.934753 5.084359 30 C 6.907608 2.348020 3.611058 4.787677 4.681689 31 C 5.574406 1.357950 4.070971 3.677084 3.674183 32 H 7.896355 6.963808 6.645995 4.665883 3.118331 33 H 6.781936 3.494175 4.681349 4.140957 2.136724 34 H 4.130744 4.777701 5.740585 0.974880 3.121818 35 H 2.848459 2.256224 6.240607 3.357817 4.123846 36 H 2.454966 7.189003 10.613321 6.026817 6.748551 37 H 4.430394 8.647698 11.309455 6.524683 7.118599 38 H 6.783601 10.734774 12.614338 7.928542 8.620589 39 H 7.115876 9.710358 9.736407 5.771513 7.361415 40 H 4.905574 7.330774 7.975803 3.608482 5.538161 41 H 6.565894 4.516076 2.597016 2.234523 3.669580 42 H 8.875167 4.510981 2.592020 5.978578 6.047481 43 H 7.342529 2.557701 4.511991 5.757608 5.425985 44 H 4.144574 2.310836 6.075161 3.361114 2.076708 45 H 3.443480 3.824627 6.738395 2.745844 2.037266 46 H 4.229731 4.647703 5.552412 2.575323 5.108207 47 H 3.526282 4.388173 6.640683 3.918390 5.933071 48 H 4.644488 3.486090 4.938080 3.313428 5.221289 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329691 6.300691 0.000000 9 N 8.976912 10.987968 7.627039 0.000000 10 C 1.321011 1.357888 5.595529 9.670255 0.000000 11 C 2.205728 1.317776 5.569799 11.136539 2.082092 12 C 2.418199 3.591962 3.339878 9.970456 3.454978 13 C 3.272730 4.321825 2.945106 9.961003 4.223475 14 C 4.572946 5.829304 2.471264 10.035118 5.664398 15 C 5.680723 6.807497 3.162555 10.341595 6.674465 16 C 4.635712 6.351959 1.302450 8.888744 5.892362 17 C 5.881107 7.932436 2.304477 7.768302 7.200259 18 C 5.085253 7.221646 1.375625 6.865664 6.375688 19 C 8.034518 10.115595 6.475311 1.168766 8.819600 20 C 5.439689 7.670868 2.454138 5.398920 6.631514 21 C 6.308802 8.573678 3.722307 4.838428 7.463158 22 C 7.024961 9.266623 4.866038 3.514996 8.055016 23 C 6.978299 9.141969 5.077299 2.599060 7.893736 24 C 6.195988 8.293534 4.238703 3.518961 7.103290 25 C 5.378051 7.519351 2.858201 4.842385 6.432634 26 C 4.016588 4.260676 4.406741 11.293270 4.595879 27 C 4.357354 4.244281 5.177780 11.459179 4.643613 28 C 5.441111 4.804928 6.533635 12.772937 5.489600 29 C 6.146449 5.338764 7.199974 13.860502 6.209786 30 C 5.910365 5.347545 6.671085 13.732601 6.173516 31 C 4.915932 4.834525 5.336200 12.513310 5.421170 32 H 2.098681 2.148337 6.200215 9.314699 1.081124 33 H 3.233186 2.146565 6.076931 12.099061 3.142764 34 H 3.105034 4.808502 1.935149 8.111598 4.178865 35 H 5.074690 6.119788 3.319328 10.937923 6.123244 36 H 6.739755 8.825111 3.347067 7.723853 8.048336 37 H 6.658329 8.902387 4.060907 5.644771 7.852227 38 H 7.838655 10.069711 5.827676 3.489048 8.839769 39 H 6.488787 8.439711 4.882843 3.496815 7.258028 40 H 5.016841 7.023383 2.507816 5.660691 6.036910 41 H 4.118188 4.242348 4.925934 10.649672 4.387793 42 H 7.088934 6.052376 8.277164 14.860992 7.027420 43 H 6.715479 6.067932 7.428806 14.644104 6.970450 44 H 3.253274 3.987958 4.075616 10.918457 4.125839 45 H 2.493207 4.192261 2.734526 9.161632 3.735377 46 H 5.546050 6.777788 2.967207 9.598654 6.506340 47 H 6.584399 7.818670 3.475719 10.543833 7.647338 48 H 6.032152 6.808459 4.164266 11.289496 6.878254 11 12 13 14 15 11 C 0.000000 12 C 2.520952 0.000000 13 C 3.304311 1.554894 0.000000 14 C 4.747896 2.550061 1.563679 0.000000 15 C 5.799528 3.915436 2.550934 1.532820 0.000000 16 C 5.398264 2.952338 2.506536 1.501447 2.481955 17 C 7.138305 4.727564 4.784457 3.914223 4.696975 18 C 6.566608 4.325595 4.233698 3.664171 4.351720 19 C 10.174789 8.886802 8.871363 8.898423 9.236781 20 C 7.242299 5.292484 5.235410 4.919400 5.470416 21 C 8.211140 6.309639 6.466947 6.131094 6.771129 22 C 9.069898 7.388465 7.530642 7.326211 7.878439 23 C 9.067269 7.597165 7.571992 7.521793 7.910590 24 C 8.195106 6.774790 6.551617 6.575443 6.835404 25 C 7.240340 5.583678 5.301451 5.215177 5.527953 26 C 3.193574 2.500423 1.520112 2.535544 3.005849 27 C 3.503867 3.548609 2.527357 3.635403 3.697135 28 C 4.154664 4.681627 3.803570 4.790174 4.713205 29 C 4.520089 5.038130 4.344046 5.138396 5.154163 30 C 4.277764 4.361617 3.843299 4.427516 4.681294 31 C 3.628949 3.091690 2.556926 3.118290 3.634078 32 H 3.125428 4.440477 5.149952 6.561308 7.513315 33 H 1.080963 2.858918 3.494764 4.821140 5.814450 34 H 4.215543 2.625723 1.921769 2.517166 3.104985 35 H 4.912460 2.756989 2.171677 1.093869 2.160375 36 H 8.061388 5.682490 5.843702 4.953136 5.702446 37 H 8.455302 6.444610 6.749851 6.296308 7.059494 38 H 9.900996 8.241042 8.489369 8.261185 8.866606 39 H 8.447373 7.250146 6.904203 7.053830 7.169574 40 H 6.707022 5.119749 4.596282 4.585070 4.735977 41 H 3.750921 3.784206 2.716775 3.878411 3.846748 42 H 5.345299 6.082400 5.428252 6.193391 6.128067 43 H 4.971314 5.045078 4.692787 5.099483 5.394371 44 H 2.759598 1.091485 2.191813 2.837885 4.246104 45 H 3.315863 1.091670 2.183748 2.738388 4.175210 46 H 5.931000 4.199194 2.760534 2.162454 1.092016 47 H 6.775551 4.719198 3.508370 2.175902 1.093364 48 H 5.770922 4.235967 2.811634 2.171028 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227112 1.371358 0.000000 19 C 7.729374 6.613553 5.696920 0.000000 20 C 3.589464 2.535819 1.466898 4.230166 0.000000 21 C 4.716433 3.035530 2.501031 3.718920 1.401956 22 C 5.971062 4.412448 3.772031 2.452434 2.423521 23 C 6.315864 5.208137 4.266646 1.430297 2.799874 24 C 5.529794 4.939947 3.758726 2.454159 2.423118 25 C 4.146052 3.757722 2.480731 3.721204 1.401715 26 C 3.850931 6.217791 5.724441 10.233296 6.719794 27 C 4.874253 7.224235 6.535103 10.466287 7.335586 28 C 6.135729 8.524564 7.894626 11.802298 8.721123 29 C 6.577893 8.974635 8.533170 12.849574 9.512208 30 C 5.862250 8.191394 7.934939 12.669146 9.052492 31 C 4.509269 6.818364 6.572960 11.427776 7.717091 32 H 6.665717 7.777879 6.864464 8.560360 6.900451 33 H 5.689206 7.582264 7.137540 11.109271 7.961631 34 H 2.466370 4.185202 3.161431 7.044412 3.747348 35 H 2.120415 4.265846 4.329900 9.787586 5.693354 36 H 3.493633 1.080803 2.212765 6.609431 2.938354 37 H 4.822258 2.751028 2.726218 4.587316 2.160687 38 H 6.863865 5.083551 4.650526 2.668735 3.409618 39 H 6.174041 5.879966 4.631016 2.672205 3.408890 40 H 3.759465 4.019713 2.676237 4.599084 2.149682 41 H 4.896095 7.126241 6.260694 9.700362 6.872874 42 H 7.646749 10.046736 9.613967 13.866900 10.585851 43 H 6.503947 8.747305 8.633392 13.562346 9.826596 44 H 3.391250 5.109557 4.976645 9.820119 6.081716 45 H 2.538220 3.849614 3.471993 8.062558 4.410523 46 H 2.756766 4.810189 4.181068 8.531100 5.062831 47 H 2.706644 4.538672 4.424747 9.431007 5.598188 48 H 3.435168 5.729944 5.403036 10.201748 6.510606 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788977 2.426239 1.401191 0.000000 25 C 2.415519 2.790321 2.412739 1.386618 0.000000 26 C 7.975791 9.012557 8.975059 7.879967 6.676582 27 C 8.646940 9.546818 9.309421 8.104293 7.030897 28 C 10.033374 10.932132 10.671181 9.446407 8.398850 29 C 10.788270 11.788153 11.654991 10.484720 9.354063 30 C 10.265612 11.367915 11.397833 10.319760 9.097446 31 C 8.907618 10.035770 10.126442 9.098162 7.841906 32 H 7.632724 8.048535 7.781808 7.053334 6.583601 33 H 8.966591 9.908338 9.953747 9.055381 8.020629 34 H 5.059591 5.944606 5.794179 4.689557 3.510172 35 H 6.794661 8.062190 8.387626 7.527852 6.154014 36 H 2.941604 4.261026 5.276219 5.281549 4.282594 37 H 1.085938 2.137148 3.392426 3.874586 3.402943 38 H 2.151582 1.085309 2.155609 3.407147 3.875556 39 H 3.874273 3.407466 2.155031 1.085331 2.151537 40 H 3.395981 3.875064 3.398699 2.147710 1.084788 41 H 8.200616 8.984292 8.615041 7.359257 6.389277 42 H 11.867438 12.855150 12.693314 11.503789 10.396144 43 H 10.993365 12.148534 12.262130 11.229841 9.974127 44 H 7.021664 8.176659 8.503431 7.745481 6.518277 45 H 5.322015 6.427927 6.751347 6.057567 4.872180 46 H 6.428539 7.406146 7.268148 6.097432 4.870521 47 H 6.816182 7.962152 8.090851 7.102291 5.791858 48 H 7.825423 8.917972 8.899612 7.773288 6.496546 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386206 32 H 5.572767 5.487802 6.306566 7.116685 7.183002 33 H 2.988634 3.374940 3.748701 3.805522 3.455807 34 H 3.193812 3.607858 4.995312 5.875796 5.633293 35 H 2.757595 4.045819 5.008265 5.057419 4.096512 36 H 7.271764 8.299420 9.595115 10.015030 9.187170 37 H 8.268493 9.080875 10.453040 11.092688 10.445339 38 H 9.985589 10.562615 11.948252 12.775035 12.310711 39 H 8.114426 8.153997 9.442123 10.573770 10.550612 40 H 5.870709 6.113930 7.460554 8.462916 8.294776 41 H 2.145095 1.082991 2.151096 3.407639 3.872056 42 H 3.909122 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386642 2.167077 1.085048 44 H 2.710968 3.937116 4.860974 4.909977 3.989686 45 H 3.451570 4.468753 5.684691 6.098912 5.399034 46 H 3.329066 3.691197 4.799628 5.505313 5.269387 47 H 4.015054 4.758208 5.695966 6.020692 5.451589 48 H 2.668070 3.213592 3.981866 4.302491 3.906010 31 32 33 34 35 31 C 0.000000 32 H 6.464126 0.000000 33 H 3.022575 4.157391 0.000000 34 H 4.431331 4.801810 4.800462 0.000000 35 H 2.815296 7.095067 4.787520 3.515692 0.000000 36 H 7.816348 8.572369 8.516389 5.222281 5.213412 37 H 9.064998 8.090063 9.151884 5.583861 6.806659 38 H 10.964743 8.786541 10.747841 6.964254 8.935657 39 H 9.405996 7.119173 9.324364 4.987288 8.067837 40 H 7.096188 6.263923 7.437552 2.747194 5.605321 41 H 3.370409 5.086351 3.912134 3.164177 4.529634 42 H 3.392305 7.889783 4.567623 6.930103 6.068104 43 H 2.136293 7.999524 4.032774 6.554455 4.565377 44 H 2.767139 5.160263 2.733826 3.625046 2.602165 45 H 4.082668 4.580496 3.813366 2.538302 3.036859 46 H 4.264280 7.234953 6.099457 2.666774 3.062574 47 H 4.444826 8.479638 6.764839 3.925495 2.525960 48 H 3.092304 7.762515 5.617566 3.760385 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332536 0.000000 38 H 4.731784 2.467901 0.000000 39 H 6.295254 4.959822 4.299595 0.000000 40 H 4.745689 4.296669 4.960319 2.483406 0.000000 41 H 8.201328 8.746352 10.021013 7.307158 5.431109 42 H 11.083562 12.177246 13.846115 11.551439 9.485729 43 H 9.693843 11.088986 13.060113 11.513175 9.212152 44 H 5.998384 7.016420 8.976282 8.274226 6.093197 45 H 4.750375 5.400085 7.237301 6.650703 4.587071 46 H 5.826426 6.875154 8.439698 6.316087 3.970633 47 H 5.438406 7.021164 8.906539 7.505754 5.103610 48 H 6.734888 8.116864 9.916620 8.029118 5.640170 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423138 5.904721 4.471724 0.000000 45 H 4.544363 7.153679 6.047026 1.775768 0.000000 46 H 3.529743 6.472144 6.104574 4.763921 4.384997 47 H 4.925700 6.947426 6.033099 4.946509 4.831901 48 H 3.567362 5.210246 4.607410 4.432604 4.734000 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772239 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343096 0.0739984 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0124956024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9581289240 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000246 0.000366 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245571 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003491 -0.000017424 0.000002184 2 9 -0.000001449 -0.000002265 0.000000065 3 9 -0.000000796 0.000001076 0.000001686 4 8 -0.000001917 -0.000007259 -0.000001565 5 7 -0.000010457 0.000014090 0.000010119 6 7 0.000002155 -0.000005033 -0.000002764 7 7 -0.000002429 -0.000000992 -0.000000034 8 7 0.000002100 -0.000000967 -0.000000645 9 7 -0.009853515 0.005796326 -0.008820618 10 6 -0.000000275 0.000000224 0.000001143 11 6 0.000002342 -0.000003306 -0.000004205 12 6 -0.000000561 -0.000008732 -0.000000576 13 6 0.000002524 -0.000011037 -0.000003025 14 6 -0.000000985 -0.000009187 -0.000004410 15 6 -0.000005602 -0.000003717 0.000002265 16 6 0.000008625 0.000009151 0.000003356 17 6 -0.000004158 0.000014002 0.000004807 18 6 0.000010462 -0.000012384 -0.000002764 19 6 0.009587841 -0.005638431 0.008584729 20 6 -0.000027480 0.000013833 -0.000022138 21 6 0.000017688 -0.000023068 0.000041029 22 6 -0.000127695 0.000061860 0.000057593 23 6 0.000313980 -0.000185490 0.000282852 24 6 0.000024486 0.000002959 -0.000151452 25 6 0.000045240 -0.000010770 0.000015610 26 6 0.000009588 0.000023676 0.000008354 27 6 -0.000005368 -0.000012377 -0.000004220 28 6 0.000002261 -0.000000472 -0.000000990 29 6 -0.000000848 -0.000001540 -0.000000568 30 6 0.000000255 -0.000000912 -0.000000528 31 6 0.000003611 0.000004623 0.000001392 32 1 -0.000001332 0.000001329 0.000001359 33 1 -0.000002302 0.000004070 0.000003248 34 1 0.000004480 0.000008480 -0.000000574 35 1 0.000005890 0.000006566 -0.000003731 36 1 -0.000001757 -0.000000286 -0.000000134 37 1 0.000001824 -0.000005217 0.000003638 38 1 0.000000940 -0.000003161 -0.000005362 39 1 -0.000003171 0.000003032 0.000004402 40 1 0.000004133 -0.000003324 0.000001964 41 1 0.000001260 0.000001497 0.000000398 42 1 0.000001053 0.000000878 0.000000455 43 1 0.000000573 0.000000106 -0.000000084 44 1 -0.000001612 -0.000002392 -0.000001907 45 1 0.000000808 0.000002941 0.000001341 46 1 0.000000596 -0.000000717 0.000000140 47 1 0.000000427 -0.000000263 -0.000002196 48 1 0.000002057 0.000000000 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853515 RMS 0.001679489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439143 RMS 0.000895881 Search for a local minimum. Step number 89 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 ITU= 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314046 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59955 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86075 0.00000 0.00000 0.00000 0.00000 1.86076 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78254 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94115 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89898 0.00000 0.00000 0.00001 0.00001 1.89898 A26 1.93045 -0.00000 0.00000 -0.00001 -0.00001 1.93044 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91472 0.00000 0.00000 0.00001 0.00001 1.91474 A29 1.89031 -0.00000 0.00000 -0.00001 -0.00001 1.89031 A30 1.91569 -0.00000 0.00000 -0.00001 -0.00001 1.91568 A31 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A32 1.89464 0.00000 0.00000 0.00000 0.00000 1.89464 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92686 A43 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A44 2.24371 0.00000 0.00000 0.00001 0.00001 2.24372 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20933 -0.00000 0.00000 -0.00001 -0.00001 2.20933 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00004 -0.00004 2.08910 A50 2.07665 0.00002 0.00000 0.00008 0.00008 2.07674 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A53 2.08024 -0.00001 0.00000 -0.00003 -0.00003 2.08020 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07890 A65 2.09785 -0.00001 0.00000 -0.00003 -0.00003 2.09782 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13704 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 -3.13969 -0.00000 0.00000 -0.00001 -0.00001 -3.13970 D3 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D4 -3.10418 -0.00000 0.00000 -0.00001 -0.00001 -3.10418 D5 1.19137 -0.00001 0.00000 -0.00002 -0.00002 1.19135 D6 -0.92667 -0.00001 0.00000 -0.00002 -0.00002 -0.92669 D7 -3.03028 -0.00000 0.00000 -0.00001 -0.00001 -3.03030 D8 0.01225 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04847 -0.00000 0.00000 -0.00001 -0.00001 3.04846 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12931 0.00000 0.00000 0.00000 0.00000 3.12931 D12 -3.03867 0.00000 0.00000 0.00001 0.00001 -3.03865 D13 0.10571 0.00001 0.00000 0.00002 0.00002 0.10573 D14 -1.58843 0.00001 0.00000 0.00002 0.00002 -1.58841 D15 2.55454 0.00001 0.00000 0.00002 0.00002 2.55456 D16 0.50229 0.00001 0.00000 0.00002 0.00002 0.50231 D17 1.42440 0.00000 0.00000 0.00000 0.00000 1.42441 D18 -0.71580 0.00000 0.00000 0.00000 0.00000 -0.71580 D19 -2.76806 0.00000 0.00000 0.00000 0.00000 -2.76805 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01041 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13410 -0.00000 0.00000 -0.00001 -0.00001 -3.13410 D26 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D27 3.13172 0.00000 0.00000 0.00001 0.00001 3.13173 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14085 0.00000 0.00000 0.00001 0.00001 -3.14084 D30 0.88126 0.00000 0.00000 0.00000 0.00000 0.88127 D31 3.00770 0.00000 0.00000 0.00001 0.00001 3.00770 D32 -1.16145 0.00000 0.00000 0.00000 0.00000 -1.16145 D33 3.01122 0.00000 0.00000 0.00000 0.00000 3.01123 D34 -1.14553 0.00000 0.00000 0.00001 0.00001 -1.14552 D35 0.96851 0.00000 0.00000 0.00000 0.00000 0.96851 D36 -1.17284 0.00000 0.00000 0.00001 0.00001 -1.17283 D37 0.95359 0.00000 0.00000 0.00001 0.00001 0.95360 D38 3.06763 0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02046 0.00000 0.00000 0.00001 0.00001 -1.02045 D40 1.09895 0.00000 0.00000 0.00001 0.00001 1.09896 D41 -3.11901 0.00000 0.00000 0.00002 0.00002 -3.11899 D42 3.14075 0.00000 0.00000 0.00001 0.00001 3.14077 D43 -1.02302 0.00000 0.00000 0.00001 0.00001 -1.02301 D44 1.04221 0.00000 0.00000 0.00002 0.00002 1.04222 D45 1.04579 0.00000 0.00000 0.00001 0.00001 1.04580 D46 -3.11798 0.00000 0.00000 0.00001 0.00001 -3.11797 D47 -1.05275 0.00000 0.00000 0.00001 0.00001 -1.05274 D48 -0.04986 0.00001 0.00000 0.00003 0.00003 -0.04982 D49 3.13903 0.00000 0.00000 0.00001 0.00001 3.13904 D50 2.02627 0.00001 0.00000 0.00003 0.00003 2.02631 D51 -1.06802 0.00000 0.00000 0.00001 0.00001 -1.06801 D52 -2.15249 0.00001 0.00000 0.00003 0.00003 -2.15245 D53 1.03640 0.00000 0.00000 0.00001 0.00001 1.03641 D54 0.99792 0.00000 0.00000 0.00001 0.00001 0.99793 D55 3.09716 0.00000 0.00000 0.00001 0.00001 3.09717 D56 -1.08707 0.00000 0.00000 0.00001 0.00001 -1.08706 D57 -1.12093 -0.00000 0.00000 -0.00000 -0.00000 -1.12093 D58 0.97832 -0.00000 0.00000 -0.00000 -0.00000 0.97832 D59 3.07727 -0.00000 0.00000 -0.00000 -0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 0.00000 0.00000 0.00000 0.00000 -1.10023 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99872 D63 2.33429 0.00001 0.00000 0.00005 0.00005 2.33433 D64 -0.80423 0.00001 0.00000 0.00003 0.00003 -0.80420 D65 -1.81725 0.00001 0.00000 0.00005 0.00005 -1.81720 D66 1.32742 0.00001 0.00000 0.00003 0.00003 1.32745 D67 0.27174 0.00001 0.00000 0.00004 0.00004 0.27179 D68 -2.86678 0.00001 0.00000 0.00003 0.00003 -2.86675 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D71 3.09553 0.00000 0.00000 0.00000 0.00000 3.09554 D72 -0.03166 -0.00000 0.00000 -0.00001 -0.00001 -0.03167 D73 2.84492 0.00001 0.00000 0.00004 0.00004 2.84496 D74 -0.29624 0.00001 0.00000 0.00005 0.00005 -0.29619 D75 -0.31176 0.00002 0.00000 0.00005 0.00005 -0.31171 D76 2.83026 0.00002 0.00000 0.00006 0.00006 2.83032 D77 3.12829 0.00000 0.00000 0.00001 0.00001 3.12830 D78 -0.03735 0.00000 0.00000 0.00001 0.00001 -0.03734 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01373 D80 3.10381 0.00000 0.00000 0.00000 0.00000 3.10381 D81 -3.13166 -0.00000 0.00000 -0.00001 -0.00001 -3.13167 D82 0.00352 -0.00000 0.00000 -0.00001 -0.00001 0.00351 D83 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01035 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D90 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00317 D91 0.01093 -0.00000 0.00000 -0.00000 -0.00000 0.01093 D92 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09753 -0.00001 0.00000 -0.00002 -0.00002 -3.09755 D102 0.02930 -0.00000 0.00000 -0.00001 -0.00001 0.02928 D103 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12597 0.00000 0.00000 0.00000 0.00000 3.12598 D105 -0.03526 0.00000 0.00000 0.00001 0.00001 -0.03525 D106 3.09465 0.00000 0.00000 0.00002 0.00002 3.09466 D107 -3.13085 -0.00000 0.00000 -0.00001 -0.00001 -3.13086 D108 -0.00094 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12438 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13147 0.00000 0.00000 0.00001 0.00001 3.13148 D122 0.00136 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.01000 0.00000 0.00000 0.00001 0.00001 -0.00999 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032976 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.167654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996536 7.964360 6.678155 2 9 0 -2.064606 10.761788 2.811145 3 9 0 2.430638 9.545561 0.021220 4 8 0 1.047740 8.400508 4.457269 5 7 0 1.087299 11.117637 5.117331 6 7 0 2.049447 10.817762 6.013605 7 7 0 2.793403 12.358669 4.529261 8 7 0 -0.521889 7.364222 6.469132 9 7 0 3.798102 4.338066 11.941083 10 6 0 3.046246 11.589957 5.619680 11 6 0 1.552038 12.026775 4.237056 12 6 0 -0.157329 10.397073 5.118718 13 6 0 -0.093700 9.162109 4.176108 14 6 0 -1.385503 8.298435 4.350508 15 6 0 -1.352492 7.072025 3.431612 16 6 0 -1.510903 7.858112 5.780451 17 6 0 -2.201399 7.297897 8.045694 18 6 0 -0.884070 7.047893 7.757968 19 6 0 3.018597 4.796561 11.243215 20 6 0 0.117054 6.480436 8.667605 21 6 0 -0.083080 6.468033 10.055221 22 6 0 0.863216 5.914926 10.902996 23 6 0 2.039897 5.367715 10.371639 24 6 0 2.255234 5.386021 8.987011 25 6 0 1.300300 5.938296 8.147011 26 6 0 0.035951 9.647055 2.741271 27 6 0 1.181555 9.353420 2.002476 28 6 0 1.318963 9.842215 0.710709 29 6 0 0.345276 10.629682 0.111106 30 6 0 -0.802736 10.930318 0.838203 31 6 0 -0.936910 10.438392 2.127222 32 1 0 3.991088 11.603406 6.144962 33 1 0 0.956659 12.408293 3.419468 34 1 0 0.911083 8.008739 5.339436 35 1 0 -2.250467 8.919603 4.100436 36 1 0 -2.739281 7.103405 8.962752 37 1 0 -0.977282 6.914978 10.479361 38 1 0 0.707334 5.910361 11.977033 39 1 0 3.169337 4.964921 8.580793 40 1 0 1.458875 5.950179 7.073944 41 1 0 1.964740 8.754481 2.450542 42 1 0 0.489975 10.996378 -0.899389 43 1 0 -1.596306 11.541140 0.420503 44 1 0 -0.967665 11.065478 4.822190 45 1 0 -0.326049 10.072653 6.147323 46 1 0 -0.458763 6.479319 3.637635 47 1 0 -2.235361 6.446251 3.587804 48 1 0 -1.327081 7.381512 2.383482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862906 0.000000 3 F 8.733223 5.428638 0.000000 4 O 4.634514 4.239347 4.785612 0.000000 5 N 5.390458 3.921687 5.499666 2.796433 0.000000 6 N 5.834849 5.213857 6.137791 3.044456 1.348688 7 N 7.579650 5.394646 5.326125 4.326611 2.190155 8 N 2.554943 5.225352 7.419651 2.754127 4.301741 9 N 9.328212 12.609176 13.079415 8.948486 9.993730 10 C 7.126045 5.890207 5.991768 3.939265 2.076755 11 C 6.568995 4.088218 4.970074 3.667782 1.348109 12 C 4.051052 3.015894 5.779890 2.424042 1.438164 13 C 4.015134 2.882111 4.876721 1.400705 2.470779 14 C 2.850433 2.983107 5.904319 2.437722 3.827619 15 C 3.746890 3.808731 5.662263 2.928815 5.016095 16 C 1.739041 4.189833 7.179970 2.931153 4.220769 17 C 1.716561 6.278357 9.534147 4.964822 5.829346 18 C 2.543309 6.297439 8.779687 4.056608 5.236610 19 C 8.188806 11.511850 12.199666 7.932324 9.011791 20 C 3.981756 7.575469 9.460847 4.720146 5.920258 21 C 4.704445 8.650978 10.792179 6.029119 6.882686 22 C 6.078417 9.876349 11.578055 6.910829 7.784108 23 C 6.763879 10.154016 11.168628 6.720266 7.847089 24 C 6.289653 9.257494 9.885238 5.573484 7.013552 25 C 4.972451 7.941041 8.962059 4.443025 6.004158 26 C 5.246569 2.379044 3.625397 2.349946 2.985566 27 C 6.422452 3.629739 2.350001 2.636656 3.581014 28 C 7.600018 4.087295 1.341350 4.023530 4.593330 29 C 7.835673 3.621491 2.352048 4.934755 5.084387 30 C 6.907583 2.348024 3.611055 4.787676 4.681694 31 C 5.574395 1.357952 4.070967 3.677081 3.674173 32 H 7.896444 6.963769 6.646047 4.665850 3.118331 33 H 6.781985 3.494149 4.681446 4.140975 2.136726 34 H 4.130814 4.777683 5.740582 0.974872 3.121799 35 H 2.848463 2.256205 6.240558 3.357821 4.123847 36 H 2.454957 7.188966 10.613350 6.026888 6.748633 37 H 4.430323 8.647645 11.309580 6.524807 7.118723 38 H 6.783485 10.734686 12.614511 7.928653 8.620650 39 H 7.115803 9.710132 9.736233 5.771298 7.361139 40 H 4.905534 7.330618 7.975714 3.608342 5.537963 41 H 6.565915 4.516076 2.597013 2.234533 3.669628 42 H 8.875137 4.510984 2.592019 5.978581 6.047513 43 H 7.342493 2.557707 4.511988 5.757606 5.425982 44 H 4.144617 2.310802 6.075189 3.361114 2.076706 45 H 3.443570 3.824601 6.738419 2.745842 2.037261 46 H 4.229704 4.647726 5.552381 2.575329 5.108210 47 H 3.526231 4.388190 6.640616 3.918397 5.933074 48 H 4.644459 3.486130 4.938000 3.313416 5.221283 6 7 8 9 10 6 N 0.000000 7 N 2.265202 0.000000 8 N 4.329689 6.300696 0.000000 9 N 8.954287 10.966978 7.600144 0.000000 10 C 1.321011 1.357889 5.595533 9.649629 0.000000 11 C 2.205732 1.317773 5.569806 11.113644 2.082095 12 C 2.418194 3.591956 3.339866 9.944932 3.454972 13 C 3.272714 4.321814 2.945115 9.935410 4.223458 14 C 4.572939 5.829298 2.471265 10.008552 5.664389 15 C 5.680706 6.807488 3.162564 10.315729 6.674447 16 C 4.635729 6.351972 1.302444 8.861696 5.892378 17 C 5.881202 7.932514 2.304497 7.741361 7.200354 18 C 5.085296 7.221683 1.375623 6.838447 6.375735 19 C 8.033862 10.115007 6.474549 1.142307 8.819021 20 C 5.439692 7.670877 2.454100 5.371734 6.631531 21 C 6.308920 8.573796 3.722330 4.812152 7.463297 22 C 7.025033 9.266712 4.866017 3.489652 8.055123 23 C 6.978221 9.141914 5.077239 2.571890 7.893678 24 C 6.195749 8.293309 4.238561 3.493594 7.103058 25 C 5.377902 7.519220 2.858131 4.816092 6.432496 26 C 4.016577 4.260670 4.406751 11.268349 4.595866 27 C 4.357371 4.244316 5.177803 11.435734 4.643634 28 C 5.441139 4.804982 6.533653 12.750023 5.489636 29 C 6.146467 5.338803 7.199979 13.836719 6.209811 30 C 5.910363 5.347552 6.671078 13.707642 6.173517 31 C 4.915914 4.834510 5.336192 12.487842 5.421152 32 H 2.098681 2.148339 6.200220 9.296098 1.081124 33 H 3.233190 2.146563 6.076941 12.075607 3.142766 34 H 3.104993 4.808472 1.935206 8.086438 4.178825 35 H 5.074690 6.119779 3.319324 10.911069 6.123239 36 H 6.739869 8.825205 3.347088 7.697723 8.048453 37 H 6.658513 8.902558 4.060929 5.619733 7.852433 38 H 7.838770 10.069839 5.827664 3.467889 8.839923 39 H 6.488479 8.439417 4.882715 3.475607 7.257716 40 H 5.016618 7.023185 2.507736 5.635595 6.036698 41 H 4.118218 4.242397 4.925972 10.627149 4.387826 42 H 7.088959 6.052426 8.277169 14.837606 7.027455 43 H 6.715473 6.067932 7.428790 14.618744 6.970446 44 H 3.253275 3.987955 4.075590 10.892624 4.125839 45 H 2.493201 4.192253 2.734504 9.135741 3.735370 46 H 5.546029 6.777783 2.967223 9.573564 6.506321 47 H 6.584390 7.818663 3.475731 10.517813 7.647326 48 H 6.032126 6.808440 4.164273 11.264005 6.878225 11 12 13 14 15 11 C 0.000000 12 C 2.520951 0.000000 13 C 3.304311 1.554894 0.000000 14 C 4.747898 2.550066 1.563683 0.000000 15 C 5.799533 3.915442 2.550938 1.532821 0.000000 16 C 5.398280 2.952351 2.506550 1.501448 2.481949 17 C 7.138369 4.727611 4.784494 3.914226 4.696959 18 C 6.566636 4.325598 4.233712 3.664160 4.351708 19 C 10.174136 8.886040 8.870649 8.897675 9.236087 20 C 7.242294 5.292440 5.235392 4.919362 5.470390 21 C 8.211228 6.309669 6.467003 6.131103 6.771146 22 C 9.069946 7.388438 7.530665 7.326182 7.878441 23 C 9.067205 7.597067 7.571940 7.521735 7.910560 24 C 8.194886 6.774569 6.551421 6.575277 6.835258 25 C 7.240214 5.583541 5.301347 5.215096 5.527897 26 C 3.193581 2.500428 1.520111 2.535537 3.005848 27 C 3.503916 3.548631 2.527360 3.635386 3.697105 28 C 4.154726 4.681650 3.803570 4.790149 4.713166 29 C 4.520133 5.038144 4.344043 5.138369 5.154134 30 C 4.277777 4.361618 3.843293 4.427495 4.681284 31 C 3.628942 3.091683 2.556919 3.118277 3.634084 32 H 3.125430 4.440471 5.149933 6.561297 7.513290 33 H 1.080963 2.858921 3.494777 4.821151 5.814472 34 H 4.215528 2.625711 1.921765 2.517182 3.104996 35 H 4.912456 2.756998 2.171677 1.093869 2.160377 36 H 8.061464 5.682546 5.843743 4.953141 5.702428 37 H 8.455430 6.444672 6.749913 6.296303 7.059477 38 H 9.901075 8.241037 8.489402 8.261158 8.866598 39 H 8.447100 7.249893 6.903988 7.053665 7.169442 40 H 6.706835 5.119559 4.596133 4.584964 4.735918 41 H 3.750982 3.784237 2.716783 3.878398 3.846710 42 H 5.345349 6.082416 5.428249 6.193362 6.128034 43 H 4.971316 5.045074 4.692779 5.099462 5.394368 44 H 2.759597 1.091484 2.191814 2.837886 4.246111 45 H 3.315860 1.091670 2.183750 2.738400 4.175217 46 H 5.931011 4.199198 2.760542 2.162456 1.092016 47 H 6.775556 4.719206 3.508376 2.175905 1.093364 48 H 5.770921 4.235970 2.811630 2.171026 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433507 0.000000 18 C 2.227094 1.371366 0.000000 19 C 7.728600 6.612805 5.696161 0.000000 20 C 3.589414 2.535792 1.466866 4.229439 0.000000 21 C 4.716425 3.035482 2.501039 3.718272 1.402029 22 C 5.971004 4.412329 3.771979 2.451970 2.423537 23 C 6.315796 5.208092 4.266599 1.429585 2.799859 24 C 5.529652 4.939932 3.758669 2.453700 2.423134 25 C 4.145982 3.757749 2.480732 3.720562 1.401786 26 C 3.850933 6.217812 5.724450 10.232620 6.719783 27 C 4.874256 7.224267 6.535132 10.465703 7.335607 28 C 6.135722 8.524583 7.894647 11.801740 8.721143 29 C 6.577877 8.974633 8.533171 12.848961 9.512203 30 C 5.862232 8.191378 7.934922 12.668458 9.052458 31 C 4.509256 6.818355 6.572942 11.427056 7.717050 32 H 6.665734 7.777988 6.864522 8.559852 6.900485 33 H 5.689222 7.582312 7.137559 11.108603 7.961618 34 H 2.466414 4.185293 3.161503 7.043743 3.747386 35 H 2.120417 4.265841 4.329882 9.786818 5.693305 36 H 3.493643 1.080805 2.212780 6.608722 2.938342 37 H 4.822241 2.750968 2.726231 4.586743 2.160754 38 H 6.863814 5.083444 4.650490 2.668516 3.409652 39 H 6.173907 5.879959 4.630975 2.671995 3.408923 40 H 3.759378 4.019733 2.676240 4.598520 2.149747 41 H 4.896107 7.126295 6.260745 9.699837 6.872924 42 H 7.646730 10.046730 9.613967 13.866307 10.585848 43 H 6.503924 8.747273 8.633362 13.561628 9.826546 44 H 3.391248 5.109574 4.976622 9.819326 6.081648 45 H 2.538241 3.849678 3.471993 8.061756 4.410462 46 H 2.756761 4.810181 4.181065 8.530449 5.062822 47 H 2.706638 4.538639 4.424729 9.430316 5.598160 48 H 3.435161 5.729928 5.403023 10.201066 6.510581 21 22 23 24 25 21 C 0.000000 22 C 1.385686 0.000000 23 C 2.412022 1.402270 0.000000 24 C 2.789181 2.426614 1.401393 0.000000 25 C 2.415704 2.790527 2.412786 1.386545 0.000000 26 C 7.975852 9.012597 8.975025 7.879777 6.676488 27 C 8.647049 9.546928 9.309430 8.104120 7.030824 28 C 10.033480 10.932247 10.671198 9.446239 8.398781 29 C 10.788338 11.788218 11.654981 10.484541 9.353980 30 C 10.265638 11.367920 11.397786 10.319567 9.097347 31 C 8.907634 10.035756 10.126379 9.097963 7.841800 32 H 7.632891 8.048682 7.781761 7.053106 6.583466 33 H 8.966659 9.908367 9.953684 9.055171 8.020512 34 H 5.059720 5.944708 5.794161 4.689370 3.510086 35 H 6.794647 8.062129 8.387558 7.527692 6.153934 36 H 2.941529 4.260870 5.276185 5.281588 4.282654 37 H 1.085934 2.137055 3.392491 3.874787 3.403108 38 H 2.151537 1.085299 2.155801 3.407515 3.875752 39 H 3.874467 3.407834 2.155228 1.085322 2.151494 40 H 3.396146 3.875267 3.398771 2.147623 1.084786 41 H 8.200765 8.984453 8.615080 7.359098 6.389220 42 H 11.867509 12.855223 12.693312 11.503614 10.396065 43 H 10.993364 12.148506 12.262066 11.229643 9.974022 44 H 7.021653 8.176583 8.503313 7.745259 6.518136 45 H 5.322028 6.427866 6.751221 6.057339 4.872029 46 H 6.428583 7.406189 7.268135 6.097286 4.870470 47 H 6.816177 7.962130 8.090828 7.102180 5.791829 48 H 7.825443 8.917982 8.899583 7.773130 6.496481 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824714 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387850 1.391756 0.000000 31 C 1.396327 2.383405 2.729633 2.396939 1.386205 32 H 5.572749 5.487813 6.306596 7.116705 7.182999 33 H 2.988661 3.375010 3.748786 3.805589 3.455837 34 H 3.193805 3.607855 4.995309 5.875790 5.633284 35 H 2.757575 4.045789 5.008222 5.057372 4.096470 36 H 7.271788 8.299456 9.595136 10.015027 9.187153 37 H 8.268550 9.080977 10.453134 11.092741 10.445351 38 H 9.985636 10.562732 11.948373 12.775104 12.310719 39 H 8.114216 8.153800 9.441933 10.573573 10.550404 40 H 5.870576 6.113816 7.460448 8.462799 8.294645 41 H 2.145096 1.082991 2.151096 3.407639 3.872057 42 H 3.909120 3.405645 2.147493 1.084667 2.166724 43 H 3.411420 3.873663 3.386643 2.167077 1.085048 44 H 2.710976 3.937140 4.860999 4.909994 3.989689 45 H 3.451575 4.468772 5.684711 6.098925 5.399035 46 H 3.329078 3.691185 4.799612 5.505306 5.269396 47 H 4.015049 4.758173 5.695916 6.020649 5.451566 48 H 2.668062 3.213541 3.981806 4.302451 3.906002 31 32 33 34 35 31 C 0.000000 32 H 6.464105 0.000000 33 H 3.022584 4.157393 0.000000 34 H 4.431321 4.801764 4.800461 0.000000 35 H 2.815267 7.095061 4.787518 3.515706 0.000000 36 H 7.816339 8.572504 8.516444 5.222376 5.213409 37 H 9.065004 8.090308 9.151980 5.584001 6.806630 38 H 10.964733 8.786743 10.747892 6.964366 8.935597 39 H 9.405782 7.118851 9.324109 4.987077 8.067675 40 H 7.096048 6.263712 7.437382 2.747047 5.605216 41 H 3.370410 5.086374 3.912210 3.164179 4.529612 42 H 3.392303 7.889813 4.567693 6.930097 6.068053 43 H 2.136293 7.999517 4.032788 6.554445 4.565336 44 H 2.767134 5.160264 2.733826 3.625036 2.602169 45 H 4.082662 4.580490 3.813365 2.538290 3.036882 46 H 4.264297 7.234924 6.099488 2.666783 3.062577 47 H 4.444824 8.479621 6.764856 3.925518 2.525963 48 H 3.092316 7.762477 5.617586 3.760380 2.483203 36 37 38 39 40 36 H 0.000000 37 H 2.332434 0.000000 38 H 4.731638 2.467834 0.000000 39 H 6.295298 4.960013 4.299972 0.000000 40 H 4.745740 4.296808 4.960511 2.483346 0.000000 41 H 8.201387 8.746496 10.021182 7.306969 5.431008 42 H 11.083554 12.177299 13.846192 11.551247 9.485617 43 H 9.693808 11.088967 13.060084 11.512964 9.212017 44 H 5.998409 7.016433 8.976225 8.273976 6.093010 45 H 4.750449 5.400145 7.237269 6.650445 4.586869 46 H 5.826416 6.875164 8.439730 6.315958 3.970585 47 H 5.438369 7.021113 8.906502 7.505667 5.103591 48 H 6.734868 8.116851 9.916619 8.028969 5.640098 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423168 5.904740 4.471721 0.000000 45 H 4.544390 7.153693 6.047022 1.775768 0.000000 46 H 3.529719 6.472134 6.104586 4.763927 4.384997 47 H 4.925660 6.947374 6.033082 4.946515 4.831914 48 H 3.567299 5.210201 4.607415 4.432615 4.734005 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772238 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344557 0.0740530 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8998759535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8455283471 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000209 -0.000316 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156617 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004693 -0.000001507 -0.000030838 2 9 0.000001429 -0.000000351 -0.000004887 3 9 0.000007096 -0.000000547 -0.000004019 4 8 0.000002480 0.000002854 -0.000015715 5 7 -0.000003178 0.000016205 0.000010844 6 7 0.000000955 -0.000000192 -0.000007595 7 7 0.000006065 0.000003140 0.000000312 8 7 -0.000005720 0.000011917 0.000003737 9 7 0.035467496 -0.020855965 0.031748723 10 6 -0.000003141 0.000000696 -0.000001187 11 6 -0.000001505 -0.000008676 0.000000174 12 6 -0.000006812 -0.000012336 0.000001296 13 6 -0.000002053 -0.000020021 -0.000000603 14 6 0.000000561 -0.000012655 -0.000001897 15 6 -0.000003757 0.000002052 -0.000001052 16 6 -0.000023120 0.000017262 0.000002726 17 6 0.000031041 0.000001397 -0.000002411 18 6 -0.000042722 0.000000829 -0.000010416 19 6 -0.034511060 0.020299004 -0.030894574 20 6 0.000091530 -0.000049285 0.000084935 21 6 -0.000080717 0.000048974 -0.000153168 22 6 0.000460589 -0.000214325 -0.000206772 23 6 -0.001132318 0.000664501 -0.001017206 24 6 -0.000086144 -0.000006423 0.000546541 25 6 -0.000141990 0.000083253 -0.000051583 26 6 0.000012689 0.000023557 0.000011360 27 6 -0.000006588 -0.000010230 -0.000005747 28 6 -0.000006417 0.000001577 0.000003899 29 6 0.000001129 -0.000002015 -0.000001308 30 6 -0.000000807 -0.000000451 -0.000000207 31 6 0.000000862 0.000004620 0.000003122 32 1 -0.000001100 0.000001363 0.000001280 33 1 -0.000002396 0.000003282 0.000003365 34 1 -0.000004511 -0.000002150 0.000016064 35 1 0.000006327 0.000005121 -0.000003559 36 1 0.000002897 -0.000001677 -0.000004109 37 1 -0.000014273 0.000005328 -0.000014286 38 1 -0.000012070 0.000000673 0.000018061 39 1 0.000015030 -0.000003371 -0.000013648 40 1 -0.000015013 0.000005693 -0.000006562 41 1 0.000000271 0.000001170 0.000002088 42 1 0.000001057 0.000000927 0.000000135 43 1 0.000000392 0.000000164 -0.000000233 44 1 -0.000000879 -0.000001966 -0.000001475 45 1 -0.000000429 -0.000000090 -0.000000901 46 1 0.000000441 -0.000000853 0.000001361 47 1 0.000000715 0.000001158 -0.000000261 48 1 0.000002358 -0.000001632 -0.000003804 ------------------------------------------------------------------- Cartesian Forces: Max 0.035467496 RMS 0.006044907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970267 RMS 0.003224493 Search for a local minimum. Step number 90 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 ITU= 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313740 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95493 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86076 -0.00001 0.00000 -0.00001 -0.00001 1.86075 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86860 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89898 -0.00000 0.00000 -0.00000 -0.00000 1.89898 A26 1.93044 0.00000 0.00000 0.00000 0.00000 1.93044 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91474 -0.00001 0.00000 -0.00001 -0.00001 1.91473 A29 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A30 1.91568 0.00000 0.00000 0.00000 0.00000 1.91569 A31 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91169 A32 1.89464 0.00000 0.00000 0.00000 0.00000 1.89465 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92686 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11217 -0.00001 0.00000 -0.00001 -0.00001 2.11217 A44 2.24372 -0.00001 0.00000 -0.00001 -0.00001 2.24371 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20933 0.00001 0.00000 0.00001 0.00001 2.20934 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07674 -0.00009 0.00000 -0.00009 -0.00009 2.07665 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09493 -0.00001 0.00000 -0.00000 -0.00000 2.09492 A53 2.08020 0.00003 0.00000 0.00003 0.00003 2.08023 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09232 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09782 0.00003 0.00000 0.00003 0.00003 2.09785 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 -3.13970 -0.00000 0.00000 -0.00000 -0.00000 -3.13970 D3 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D4 -3.10418 -0.00000 0.00000 -0.00000 -0.00000 -3.10418 D5 1.19135 -0.00000 0.00000 -0.00000 -0.00000 1.19135 D6 -0.92669 -0.00000 0.00000 -0.00000 -0.00000 -0.92669 D7 -3.03030 -0.00000 0.00000 -0.00000 -0.00000 -3.03030 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04846 -0.00000 0.00000 -0.00000 -0.00000 3.04845 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01507 D11 3.12931 0.00000 0.00000 0.00000 0.00000 3.12931 D12 -3.03865 0.00000 0.00000 0.00000 0.00000 -3.03865 D13 0.10573 0.00000 0.00000 0.00000 0.00000 0.10574 D14 -1.58841 0.00001 0.00000 0.00000 0.00000 -1.58841 D15 2.55456 0.00001 0.00000 0.00001 0.00001 2.55457 D16 0.50231 0.00000 0.00000 0.00000 0.00000 0.50232 D17 1.42441 0.00000 0.00000 0.00000 0.00000 1.42441 D18 -0.71580 0.00000 0.00000 0.00000 0.00000 -0.71580 D19 -2.76805 0.00000 0.00000 0.00000 0.00000 -2.76805 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D26 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D27 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D30 0.88127 0.00001 0.00000 0.00001 0.00001 0.88127 D31 3.00770 0.00000 0.00000 0.00000 0.00000 3.00771 D32 -1.16145 0.00001 0.00000 0.00001 0.00001 -1.16144 D33 3.01123 0.00000 0.00000 0.00000 0.00000 3.01123 D34 -1.14552 -0.00000 0.00000 -0.00000 -0.00000 -1.14552 D35 0.96851 0.00000 0.00000 0.00000 0.00000 0.96851 D36 -1.17283 0.00000 0.00000 0.00000 0.00000 -1.17283 D37 0.95360 -0.00000 0.00000 -0.00000 -0.00000 0.95360 D38 3.06764 0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02045 0.00000 0.00000 0.00000 0.00000 -1.02045 D40 1.09896 0.00000 0.00000 0.00000 0.00000 1.09896 D41 -3.11899 0.00000 0.00000 0.00000 0.00000 -3.11899 D42 3.14077 0.00000 0.00000 0.00000 0.00000 3.14077 D43 -1.02301 0.00000 0.00000 0.00000 0.00000 -1.02301 D44 1.04222 0.00000 0.00000 0.00000 0.00000 1.04223 D45 1.04580 0.00000 0.00000 0.00000 0.00000 1.04580 D46 -3.11797 0.00000 0.00000 0.00000 0.00000 -3.11797 D47 -1.05274 0.00000 0.00000 0.00000 0.00000 -1.05274 D48 -0.04982 0.00001 0.00000 0.00001 0.00001 -0.04981 D49 3.13904 0.00000 0.00000 0.00000 0.00000 3.13905 D50 2.02631 0.00001 0.00000 0.00001 0.00001 2.02632 D51 -1.06801 0.00000 0.00000 0.00000 0.00000 -1.06801 D52 -2.15245 0.00001 0.00000 0.00001 0.00001 -2.15244 D53 1.03641 0.00001 0.00000 0.00001 0.00001 1.03642 D54 0.99793 -0.00000 0.00000 -0.00000 -0.00000 0.99792 D55 3.09717 -0.00000 0.00000 -0.00000 -0.00000 3.09717 D56 -1.08706 -0.00000 0.00000 -0.00000 -0.00000 -1.08706 D57 -1.12093 0.00001 0.00000 0.00001 0.00001 -1.12092 D58 0.97832 0.00000 0.00000 0.00000 0.00000 0.97832 D59 3.07727 0.00000 0.00000 0.00000 0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 -0.00000 0.00000 -0.00000 -0.00000 -1.10023 D62 0.99872 -0.00000 0.00000 -0.00000 -0.00000 0.99872 D63 2.33433 0.00001 0.00000 0.00001 0.00001 2.33434 D64 -0.80420 0.00001 0.00000 0.00001 0.00001 -0.80419 D65 -1.81720 0.00001 0.00000 0.00001 0.00001 -1.81719 D66 1.32745 0.00001 0.00000 0.00001 0.00001 1.32746 D67 0.27179 0.00001 0.00000 0.00001 0.00001 0.27180 D68 -2.86675 0.00001 0.00000 0.00001 0.00001 -2.86674 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14157 -0.00001 0.00000 -0.00001 -0.00001 -3.14158 D71 3.09554 0.00000 0.00000 0.00000 0.00000 3.09554 D72 -0.03167 -0.00000 0.00000 -0.00000 -0.00000 -0.03167 D73 2.84496 0.00001 0.00000 0.00001 0.00001 2.84496 D74 -0.29619 0.00001 0.00000 0.00001 0.00001 -0.29619 D75 -0.31171 0.00001 0.00000 0.00001 0.00001 -0.31170 D76 2.83032 0.00001 0.00000 0.00001 0.00001 2.83034 D77 3.12830 0.00000 0.00000 0.00000 0.00000 3.12831 D78 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D79 -0.01373 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10381 0.00000 0.00000 0.00000 0.00000 3.10382 D81 -3.13167 -0.00000 0.00000 -0.00000 -0.00000 -3.13167 D82 0.00351 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D83 0.01035 -0.00000 0.00000 -0.00000 -0.00000 0.01035 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11070 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D90 0.00317 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D91 0.01093 -0.00000 0.00000 -0.00000 -0.00000 0.01092 D92 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12719 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09755 -0.00001 0.00000 -0.00001 -0.00001 -3.09756 D102 0.02928 -0.00000 0.00000 -0.00000 -0.00000 0.02928 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12598 0.00000 0.00000 0.00000 0.00000 3.12598 D105 -0.03525 0.00000 0.00000 0.00000 0.00000 -0.03524 D106 3.09466 0.00000 0.00000 0.00000 0.00000 3.09467 D107 -3.13086 -0.00000 0.00000 -0.00000 -0.00000 -3.13086 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00229 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12438 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14099 D114 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13148 0.00000 0.00000 0.00000 0.00000 3.13148 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.00999 0.00000 0.00000 0.00000 0.00000 -0.00999 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.041342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997096 7.964802 6.677531 2 9 0 -2.064670 10.762201 2.810565 3 9 0 2.430718 9.545599 0.021032 4 8 0 1.047359 8.400675 4.456966 5 7 0 1.087061 11.117808 5.117027 6 7 0 2.049122 10.817868 6.013370 7 7 0 2.793297 12.358725 4.529083 8 7 0 -0.522471 7.364530 6.468698 9 7 0 3.815592 4.327280 11.957597 10 6 0 3.046003 11.589995 5.619520 11 6 0 1.551929 12.026913 4.236787 12 6 0 -0.157620 10.397327 5.118314 13 6 0 -0.094000 9.162359 4.175709 14 6 0 -1.385874 8.298777 4.350004 15 6 0 -1.352874 7.072363 3.431113 16 6 0 -1.511414 7.858472 5.779939 17 6 0 -2.202077 7.298293 8.045133 18 6 0 -0.884747 7.048217 7.757514 19 6 0 3.018094 4.796421 11.243512 20 6 0 0.116308 6.480703 8.667244 21 6 0 -0.083866 6.468283 10.054780 22 6 0 0.862450 5.915087 10.902598 23 6 0 2.038992 5.367897 10.371431 24 6 0 2.254373 5.386203 8.987014 25 6 0 1.299528 5.938525 8.146822 26 6 0 0.035806 9.647298 2.740883 27 6 0 1.181448 9.353569 2.002186 28 6 0 1.319005 9.842347 0.710427 29 6 0 0.345434 10.629889 0.110737 30 6 0 -0.802616 10.930620 0.837736 31 6 0 -0.936940 10.438711 2.126746 32 1 0 3.990807 11.603379 6.144873 33 1 0 0.956636 12.408472 3.419156 34 1 0 0.910593 8.008917 5.339129 35 1 0 -2.250777 8.920002 4.099859 36 1 0 -2.740033 7.103833 8.962152 37 1 0 -0.978072 6.915258 10.478891 38 1 0 0.706501 5.910521 11.976634 39 1 0 3.168504 4.965058 8.580877 40 1 0 1.458223 5.950381 7.073770 41 1 0 1.964546 8.754568 2.450321 42 1 0 0.490248 10.996569 -0.899747 43 1 0 -1.596102 11.541503 0.419965 44 1 0 -0.967884 11.065789 4.821720 45 1 0 -0.326447 10.072916 6.146904 46 1 0 -0.459202 6.479597 3.637211 47 1 0 -2.235798 6.446652 3.587238 48 1 0 -1.327357 7.381842 2.382983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862950 0.000000 3 F 8.733216 5.428640 0.000000 4 O 4.634491 4.239360 4.785609 0.000000 5 N 5.390451 3.921687 5.499674 2.796438 0.000000 6 N 5.834844 5.213860 6.137784 3.044461 1.348686 7 N 7.579646 5.394630 5.326130 4.326622 2.190158 8 N 2.554938 5.225369 7.419622 2.754093 4.301710 9 N 9.355393 12.635422 13.100776 8.973022 10.017462 10 C 7.126041 5.890200 5.991761 3.939273 2.076756 11 C 6.568987 4.088201 4.970089 3.667788 1.348108 12 C 4.051044 3.015904 5.779898 2.424041 1.438168 13 C 4.015124 2.882126 4.876723 1.400704 2.470782 14 C 2.850431 2.983135 5.904316 2.437714 3.827619 15 C 3.746884 3.808758 5.662254 2.928806 5.016095 16 C 1.739030 4.189859 7.179960 2.931137 4.220758 17 C 1.716574 6.278395 9.534117 4.964779 5.829317 18 C 2.543327 6.297476 8.779658 4.056574 5.236580 19 C 8.189587 11.512585 12.200154 7.932946 9.012360 20 C 3.981808 7.575525 9.460817 4.720125 5.920232 21 C 4.704497 8.651009 10.792085 6.029040 6.882627 22 C 6.078538 9.876413 11.577934 6.910753 7.784060 23 C 6.763948 10.154076 11.168591 6.720266 7.847064 24 C 6.289739 9.257646 9.885368 5.573621 7.013608 25 C 4.972484 7.941116 8.962089 4.443062 6.004146 26 C 5.246568 2.379046 3.625402 2.349947 2.985564 27 C 6.422442 3.629739 2.350005 2.636653 3.581017 28 C 7.600015 4.087293 1.341354 4.023526 4.593334 29 C 7.835685 3.621488 2.352050 4.934754 5.084389 30 C 6.907606 2.348021 3.611058 4.787678 4.681693 31 C 5.574415 1.357950 4.070971 3.677086 3.674171 32 H 7.896440 6.963763 6.646033 4.665858 3.118331 33 H 6.781976 3.494120 4.681475 4.140981 2.136724 34 H 4.130774 4.777698 5.740587 0.974880 3.121806 35 H 2.848472 2.256239 6.240561 3.357816 4.123851 36 H 2.454964 7.189006 10.613318 6.026843 6.748603 37 H 4.430389 8.647711 11.309526 6.524754 7.118693 38 H 6.783598 10.734757 12.614403 7.928585 8.620608 39 H 7.115885 9.710277 9.736357 5.771426 7.361181 40 H 4.905585 7.330710 7.975742 3.608380 5.537951 41 H 6.565891 4.516076 2.597017 2.234524 3.669631 42 H 8.875151 4.510981 2.592020 5.978580 6.047516 43 H 7.342527 2.557701 4.511991 5.757610 5.425981 44 H 4.144617 2.310812 6.075202 3.361114 2.076707 45 H 3.443556 3.824617 6.738423 2.745838 2.037266 46 H 4.229691 4.647749 5.552366 2.575318 5.108208 47 H 3.526225 4.388220 6.640608 3.918386 5.933072 48 H 4.644461 3.486156 4.937994 3.313413 5.221288 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329661 6.300668 0.000000 9 N 8.976747 10.987812 7.627037 0.000000 10 C 1.321011 1.357888 5.595504 9.670083 0.000000 11 C 2.205728 1.317775 5.569773 11.136400 2.082092 12 C 2.418199 3.591962 3.339837 9.970339 3.454977 13 C 3.272717 4.321818 2.945093 9.960958 4.223461 14 C 4.572942 5.829298 2.471264 10.035114 5.664391 15 C 5.680706 6.807488 3.162570 10.341637 6.674447 16 C 4.635723 6.351964 1.302450 8.888744 5.892372 17 C 5.881170 7.932486 2.304476 7.768309 7.200323 18 C 5.085262 7.221653 1.375625 6.865666 6.375700 19 C 8.034371 10.115459 6.475309 1.168766 8.819450 20 C 5.439652 7.670840 2.454138 5.398921 6.631485 21 C 6.308845 8.573721 3.722313 4.838428 7.463212 22 C 7.024956 9.266624 4.866041 3.514996 8.055023 23 C 6.978179 9.141864 5.077299 2.599060 7.893620 24 C 6.195778 8.293349 4.238697 3.518961 7.103078 25 C 5.377871 7.519198 2.858194 4.842385 6.432460 26 C 4.016571 4.260664 4.406734 11.293236 4.595858 27 C 4.357364 4.244317 5.177775 11.459167 4.643627 28 C 5.441131 4.804979 6.533628 12.772930 5.489625 29 C 6.146459 5.338791 7.199965 13.860482 6.209796 30 C 5.910356 5.347534 6.671073 13.732562 6.173501 31 C 4.915909 4.834495 5.336190 12.513264 5.421140 32 H 2.098681 2.148337 6.200193 9.314509 1.081124 33 H 3.233186 2.146564 6.076908 12.098936 3.142764 34 H 3.105005 4.808490 1.935157 8.111571 4.178842 35 H 5.074697 6.119782 3.319327 10.937914 6.123243 36 H 6.739835 8.825176 3.347067 7.723869 8.048419 37 H 6.658465 8.902515 4.060920 5.644769 7.852378 38 H 7.838699 10.069760 5.827682 3.489048 8.839829 39 H 6.488489 8.439438 4.882833 3.496816 7.257715 40 H 5.016577 7.023156 2.507804 5.660690 6.036649 41 H 4.118212 4.242408 4.925933 10.649674 4.387826 42 H 7.088949 6.052413 8.277154 14.860976 7.027438 43 H 6.715465 6.067909 7.428793 14.644057 6.970428 44 H 3.253278 3.987957 4.075567 10.918328 4.125842 45 H 2.493213 4.192263 2.734472 9.161494 3.735383 46 H 5.546027 6.777782 2.967225 9.598705 6.506319 47 H 6.584389 7.818662 3.475744 10.543906 7.647324 48 H 6.032130 6.808443 4.164278 11.289531 6.878227 11 12 13 14 15 11 C 0.000000 12 C 2.520952 0.000000 13 C 3.304312 1.554894 0.000000 14 C 4.747894 2.550063 1.563679 0.000000 15 C 5.799530 3.915438 2.550935 1.532821 0.000000 16 C 5.398266 2.952336 2.506539 1.501447 2.481952 17 C 7.138340 4.727587 4.784472 3.914222 4.696954 18 C 6.566606 4.325578 4.233699 3.664172 4.351721 19 C 10.174666 8.886695 8.871323 8.898420 9.236820 20 C 7.242264 5.292436 5.235398 4.919401 5.470432 21 C 8.211164 6.309636 6.466963 6.131101 6.771134 22 C 9.069886 7.388434 7.530644 7.326215 7.878453 23 C 9.067170 7.597072 7.571959 7.521791 7.910624 24 C 8.194943 6.774651 6.551554 6.575435 6.835451 25 C 7.240203 5.583552 5.301392 5.215170 5.527995 26 C 3.193576 2.500427 1.520112 2.535538 3.005850 27 C 3.503921 3.548632 2.527358 3.635379 3.697096 28 C 4.154732 4.681655 3.803570 4.790146 4.713160 29 C 4.520132 5.038152 4.344047 5.138375 5.154137 30 C 4.277767 4.361625 3.843300 4.427507 4.681296 31 C 3.628929 3.091687 2.556926 3.118291 3.634098 32 H 3.125428 4.440477 5.149935 6.561299 7.513289 33 H 1.080963 2.858917 3.494775 4.821143 5.814467 34 H 4.215538 2.625707 1.921765 2.517170 3.104986 35 H 4.912455 2.756999 2.171676 1.093869 2.160374 36 H 8.061434 5.682521 5.843719 4.953135 5.702420 37 H 8.455400 6.444667 6.749900 6.296323 7.059486 38 H 9.901021 8.241037 8.489386 8.261192 8.866613 39 H 8.447143 7.249964 6.904113 7.053816 7.169635 40 H 6.706824 5.119578 4.596189 4.585057 4.736038 41 H 3.750993 3.784234 2.716775 3.878383 3.846692 42 H 5.345349 6.082424 5.428253 6.193368 6.128037 43 H 4.971303 5.045082 4.692787 5.099478 5.394385 44 H 2.759595 1.091484 2.191814 2.837884 4.246110 45 H 3.315863 1.091670 2.183748 2.738395 4.175211 46 H 5.931008 4.199193 2.760538 2.162455 1.092016 47 H 6.775551 4.719200 3.508370 2.175902 1.093364 48 H 5.770924 4.235973 2.811633 2.171029 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227112 1.371358 0.000000 19 C 7.729374 6.613560 5.696922 0.000000 20 C 3.589465 2.535821 1.466898 4.230168 0.000000 21 C 4.716437 3.035525 2.501032 3.718920 1.401956 22 C 5.971064 4.412447 3.772032 2.452434 2.423521 23 C 6.315865 5.208143 4.266648 1.430297 2.799875 24 C 5.529792 4.939957 3.758727 2.454159 2.423119 25 C 4.146050 3.757732 2.480732 3.721204 1.401715 26 C 3.850928 6.217798 5.724441 10.233266 6.719788 27 C 4.874243 7.224239 6.535107 10.466278 7.335590 28 C 6.135714 8.524561 7.894626 11.802294 8.721127 29 C 6.577878 8.974630 8.533166 12.849557 9.512205 30 C 5.862240 8.191390 7.934931 12.669112 9.052479 31 C 4.509265 6.818365 6.572954 11.427735 7.717076 32 H 6.665729 7.777954 6.864484 8.560196 6.900428 33 H 5.689206 7.582286 7.137533 11.109161 7.961596 34 H 2.466387 4.185231 3.161451 7.044389 3.747355 35 H 2.120418 4.265853 4.329903 9.787578 5.693354 36 H 3.493632 1.080803 2.212766 6.609445 2.938358 37 H 4.822267 2.751015 2.726221 4.587315 2.160689 38 H 6.863869 5.083546 4.650526 2.668735 3.409619 39 H 6.174037 5.879978 4.631017 2.672206 3.408890 40 H 3.759462 4.019728 2.676239 4.599083 2.149683 41 H 4.896084 7.126248 6.260703 9.700365 6.872887 42 H 7.646732 10.046728 9.613962 13.866887 10.585848 43 H 6.503938 8.747299 8.633382 13.562304 9.826579 44 H 3.391237 5.109564 4.976614 9.820000 6.081656 45 H 2.538222 3.849649 3.471969 8.062429 4.410458 46 H 2.756761 4.810162 4.181066 8.531147 5.062849 47 H 2.706641 4.538641 4.424751 9.431074 5.598215 48 H 3.435167 5.729927 5.403036 10.201780 6.510619 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 2.411979 1.402072 0.000000 24 C 2.788976 2.426238 1.401191 0.000000 25 C 2.415518 2.790320 2.412739 1.386618 0.000000 26 C 7.975809 9.012565 8.975037 7.879918 6.676538 27 C 8.646975 9.546845 9.309417 8.104257 7.030862 28 C 10.033408 10.932161 10.671180 9.446376 8.398820 29 C 10.788292 11.788168 11.654979 10.484682 9.354028 30 C 10.265620 11.367914 11.397806 10.319713 9.097404 31 C 8.907623 10.035763 10.126409 9.098109 7.841860 32 H 7.632794 8.048555 7.781685 7.053101 6.583415 33 H 8.966604 9.908321 9.953658 9.055242 8.020512 34 H 5.059630 5.944630 5.794164 4.689502 3.510118 35 H 6.794667 8.062193 8.387621 7.527841 6.154005 36 H 2.941594 4.261024 5.276231 5.281568 4.282611 37 H 1.085938 2.137146 3.392425 3.874586 3.402943 38 H 2.151582 1.085309 2.155609 3.407147 3.875555 39 H 3.874272 3.407466 2.155031 1.085331 2.151537 40 H 3.395980 3.875063 3.398698 2.147709 1.084788 41 H 8.200663 8.984333 8.615049 7.359227 6.389246 42 H 11.867461 12.855167 12.693305 11.503754 10.396112 43 H 10.993365 12.148524 12.262096 11.229790 9.974084 44 H 7.021642 8.176608 8.503327 7.745341 6.518151 45 H 5.322003 6.427880 6.751232 6.057403 4.872028 46 H 6.428545 7.406164 7.268188 6.097490 4.870572 47 H 6.816184 7.962172 8.090909 7.102377 5.791936 48 H 7.825428 8.917986 8.899640 7.773326 6.496578 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572740 5.487804 6.306580 7.116686 7.182981 33 H 2.988656 3.375023 3.748803 3.805596 3.455828 34 H 3.193811 3.607859 4.995313 5.875796 5.633292 35 H 2.757577 4.045786 5.008224 5.057382 4.096487 36 H 7.271773 8.299426 9.595114 10.015025 9.187167 37 H 8.268541 9.080938 10.453100 11.092735 10.445372 38 H 9.985611 10.562660 11.948298 12.775066 12.310723 39 H 8.114351 8.153932 9.442064 10.573708 10.550543 40 H 5.870637 6.113858 7.460490 8.462855 8.294715 41 H 2.145095 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405645 2.147493 1.084668 2.166724 43 H 3.411422 3.873662 3.386642 2.167077 1.085048 44 H 2.710976 3.937144 4.861008 4.910007 3.989701 45 H 3.451573 4.468770 5.684713 6.098931 5.399043 46 H 3.329079 3.691174 4.799602 5.505305 5.269403 47 H 4.015051 4.758165 5.695912 6.020655 5.451582 48 H 2.668070 3.213537 3.981804 4.302457 3.906017 31 32 33 34 35 31 C 0.000000 32 H 6.464092 0.000000 33 H 3.022567 4.157391 0.000000 34 H 4.431329 4.801781 4.800469 0.000000 35 H 2.815283 7.095066 4.787512 3.515696 0.000000 36 H 7.816350 8.572467 8.516417 5.222312 5.213419 37 H 9.065029 8.090239 9.151959 5.583932 6.806675 38 H 10.964748 8.786623 10.747854 6.964294 8.935662 39 H 9.405921 7.118820 9.324169 4.987200 8.067819 40 H 7.096122 6.263643 7.437387 2.747080 5.605307 41 H 3.370409 5.086371 3.912229 3.164178 4.529601 42 H 3.392305 7.889791 4.567703 6.930103 6.068064 43 H 2.136293 7.999497 4.032772 6.554453 4.565357 44 H 2.767141 5.160267 2.733818 3.625032 2.602172 45 H 4.082668 4.580503 3.813362 2.538279 3.036882 46 H 4.264308 7.234921 6.099484 2.666774 3.062574 47 H 4.444840 8.479619 6.764849 3.925502 2.525958 48 H 3.092334 7.762478 5.617587 3.760378 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332501 0.000000 38 H 4.731775 2.467898 0.000000 39 H 6.295278 4.959822 4.299595 0.000000 40 H 4.745713 4.296670 4.960318 2.483404 0.000000 41 H 8.201337 8.746428 10.021074 7.307094 5.431032 42 H 11.083554 12.177293 13.846149 11.551381 9.485671 43 H 9.693836 11.089008 13.060113 11.513105 9.212094 44 H 5.998399 7.016452 8.976255 8.274049 6.093039 45 H 4.750418 5.400142 7.237283 6.650498 4.586875 46 H 5.826393 6.875145 8.439709 6.316162 3.970708 47 H 5.438367 7.021136 8.906544 7.505866 5.103722 48 H 6.734866 8.116862 9.916628 8.029166 5.640215 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423168 5.904755 4.471735 0.000000 45 H 4.544383 7.153700 6.047033 1.775768 0.000000 46 H 3.529696 6.472131 6.104598 4.763925 4.384989 47 H 4.925642 6.947381 6.033104 4.946511 4.831905 48 H 3.567287 5.210206 4.607434 4.432621 4.734006 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772239 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343091 0.0739991 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0138539406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9594872889 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000246 0.000365 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245572 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003449 -0.000017234 0.000002243 2 9 -0.000001428 -0.000002234 0.000000079 3 9 -0.000000774 0.000001120 0.000001706 4 8 -0.000002155 -0.000007532 -0.000001515 5 7 -0.000010176 0.000013603 0.000009757 6 7 0.000002094 -0.000004952 -0.000002674 7 7 -0.000002451 -0.000000944 0.000000011 8 7 0.000002088 -0.000000977 -0.000000630 9 7 -0.009853682 0.005795792 -0.008820748 10 6 -0.000000272 0.000000228 0.000001141 11 6 0.000002205 -0.000003021 -0.000003986 12 6 -0.000000551 -0.000008386 -0.000000548 13 6 0.000002573 -0.000010535 -0.000002934 14 6 -0.000001028 -0.000009089 -0.000004518 15 6 -0.000005620 -0.000003546 0.000002057 16 6 0.000008709 0.000008715 0.000003221 17 6 -0.000004245 0.000013724 0.000004712 18 6 0.000010476 -0.000012029 -0.000002567 19 6 0.009587957 -0.005638005 0.008584847 20 6 -0.000027302 0.000014011 -0.000022217 21 6 0.000017620 -0.000023205 0.000041022 22 6 -0.000127711 0.000061826 0.000057590 23 6 0.000314000 -0.000185444 0.000282859 24 6 0.000024435 0.000002860 -0.000151459 25 6 0.000045295 -0.000010682 0.000015615 26 6 0.000009416 0.000022882 0.000008073 27 6 -0.000005259 -0.000012139 -0.000004140 28 6 0.000002289 -0.000000423 -0.000000971 29 6 -0.000000765 -0.000001388 -0.000000502 30 6 0.000000249 -0.000000919 -0.000000531 31 6 0.000003459 0.000004355 0.000001283 32 1 -0.000001334 0.000001334 0.000001363 33 1 -0.000002221 0.000003888 0.000003105 34 1 0.000004594 0.000008629 -0.000000494 35 1 0.000005767 0.000006547 -0.000003331 36 1 -0.000001742 -0.000000263 -0.000000120 37 1 0.000001826 -0.000005206 0.000003634 38 1 0.000000999 -0.000003048 -0.000005353 39 1 -0.000003205 0.000002963 0.000004397 40 1 0.000004100 -0.000003370 0.000001957 41 1 0.000001302 0.000001574 0.000000427 42 1 0.000001046 0.000000867 0.000000450 43 1 0.000000574 0.000000110 -0.000000082 44 1 -0.000001592 -0.000002348 -0.000001887 45 1 0.000000750 0.000002890 0.000001320 46 1 0.000000600 -0.000000713 0.000000145 47 1 0.000000451 -0.000000289 -0.000002170 48 1 0.000002088 0.000000003 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853682 RMS 0.001679486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439122 RMS 0.000895880 Search for a local minimum. Step number 91 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314029 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95493 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83732 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86075 0.00000 0.00000 0.00000 0.00000 1.86075 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86860 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89898 0.00000 0.00000 0.00001 0.00001 1.89899 A26 1.93044 -0.00000 0.00000 -0.00001 -0.00001 1.93043 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91473 0.00000 0.00000 0.00001 0.00001 1.91474 A29 1.89031 -0.00000 0.00000 -0.00001 -0.00001 1.89031 A30 1.91569 -0.00000 0.00000 -0.00001 -0.00001 1.91568 A31 1.91169 0.00000 0.00000 0.00000 0.00000 1.91169 A32 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11217 0.00000 0.00000 0.00000 0.00000 2.11217 A44 2.24371 0.00000 0.00000 0.00001 0.00001 2.24372 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20934 -0.00000 0.00000 -0.00001 -0.00001 2.20933 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07665 0.00002 0.00000 0.00008 0.00008 2.07674 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09492 0.00000 0.00000 0.00001 0.00001 2.09493 A53 2.08023 -0.00001 0.00000 -0.00003 -0.00003 2.08020 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09232 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07890 A65 2.09785 -0.00001 0.00000 -0.00003 -0.00003 2.09782 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 -3.13970 -0.00000 0.00000 -0.00001 -0.00001 -3.13971 D3 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D4 -3.10418 -0.00000 0.00000 -0.00001 -0.00001 -3.10419 D5 1.19135 -0.00001 0.00000 -0.00002 -0.00002 1.19133 D6 -0.92669 -0.00001 0.00000 -0.00002 -0.00002 -0.92671 D7 -3.03030 -0.00000 0.00000 -0.00001 -0.00001 -3.03031 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04845 -0.00000 0.00000 -0.00001 -0.00001 3.04844 D10 -0.01507 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12931 0.00000 0.00000 0.00000 0.00000 3.12932 D12 -3.03865 0.00000 0.00000 0.00001 0.00001 -3.03864 D13 0.10574 0.00001 0.00000 0.00002 0.00002 0.10576 D14 -1.58841 0.00001 0.00000 0.00002 0.00002 -1.58839 D15 2.55457 0.00001 0.00000 0.00002 0.00002 2.55459 D16 0.50232 0.00001 0.00000 0.00002 0.00002 0.50234 D17 1.42441 0.00000 0.00000 0.00000 0.00000 1.42441 D18 -0.71580 0.00000 0.00000 0.00000 0.00000 -0.71580 D19 -2.76805 0.00000 0.00000 0.00000 0.00000 -2.76805 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13411 -0.00000 0.00000 -0.00001 -0.00001 -3.13411 D26 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00707 D27 3.13173 0.00000 0.00000 0.00001 0.00001 3.13174 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14083 0.00000 0.00000 0.00001 0.00001 -3.14082 D30 0.88127 0.00000 0.00000 0.00000 0.00000 0.88128 D31 3.00771 0.00000 0.00000 0.00001 0.00001 3.00771 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01123 0.00000 0.00000 0.00000 0.00000 3.01123 D34 -1.14552 0.00000 0.00000 0.00001 0.00001 -1.14551 D35 0.96851 0.00000 0.00000 0.00000 0.00000 0.96852 D36 -1.17283 0.00000 0.00000 0.00001 0.00001 -1.17282 D37 0.95360 0.00000 0.00000 0.00001 0.00001 0.95361 D38 3.06764 0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02045 0.00000 0.00000 0.00001 0.00001 -1.02043 D40 1.09896 0.00000 0.00000 0.00001 0.00001 1.09897 D41 -3.11899 0.00000 0.00000 0.00002 0.00002 -3.11897 D42 3.14077 0.00000 0.00000 0.00001 0.00001 3.14078 D43 -1.02301 0.00000 0.00000 0.00001 0.00001 -1.02300 D44 1.04223 0.00000 0.00000 0.00001 0.00001 1.04224 D45 1.04580 0.00000 0.00000 0.00001 0.00001 1.04582 D46 -3.11797 0.00000 0.00000 0.00001 0.00001 -3.11796 D47 -1.05274 0.00000 0.00000 0.00001 0.00001 -1.05273 D48 -0.04981 0.00001 0.00000 0.00003 0.00003 -0.04978 D49 3.13905 0.00000 0.00000 0.00001 0.00001 3.13906 D50 2.02632 0.00001 0.00000 0.00003 0.00003 2.02635 D51 -1.06801 0.00000 0.00000 0.00001 0.00001 -1.06800 D52 -2.15244 0.00001 0.00000 0.00003 0.00003 -2.15241 D53 1.03642 0.00000 0.00000 0.00001 0.00001 1.03643 D54 0.99792 0.00000 0.00000 0.00001 0.00001 0.99793 D55 3.09717 0.00000 0.00000 0.00001 0.00001 3.09718 D56 -1.08706 0.00000 0.00000 0.00001 0.00001 -1.08706 D57 -1.12092 -0.00000 0.00000 -0.00000 -0.00000 -1.12093 D58 0.97832 -0.00000 0.00000 -0.00000 -0.00000 0.97832 D59 3.07727 -0.00000 0.00000 -0.00000 -0.00000 3.07727 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08371 D61 -1.10023 0.00000 0.00000 0.00000 0.00000 -1.10022 D62 0.99872 0.00000 0.00000 0.00000 0.00000 0.99873 D63 2.33434 0.00001 0.00000 0.00004 0.00004 2.33439 D64 -0.80419 0.00001 0.00000 0.00003 0.00003 -0.80416 D65 -1.81719 0.00001 0.00000 0.00005 0.00005 -1.81714 D66 1.32746 0.00001 0.00000 0.00003 0.00003 1.32749 D67 0.27180 0.00001 0.00000 0.00004 0.00004 0.27184 D68 -2.86674 0.00001 0.00000 0.00003 0.00003 -2.86671 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01437 D70 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D71 3.09554 0.00000 0.00000 0.00000 0.00000 3.09555 D72 -0.03167 -0.00000 0.00000 -0.00001 -0.00001 -0.03167 D73 2.84496 0.00001 0.00000 0.00004 0.00004 2.84500 D74 -0.29619 0.00001 0.00000 0.00005 0.00005 -0.29614 D75 -0.31170 0.00001 0.00000 0.00005 0.00005 -0.31165 D76 2.83034 0.00002 0.00000 0.00006 0.00006 2.83039 D77 3.12831 0.00000 0.00000 0.00001 0.00001 3.12831 D78 -0.03734 0.00000 0.00000 0.00001 0.00001 -0.03733 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10382 0.00000 0.00000 0.00000 0.00000 3.10382 D81 -3.13167 -0.00000 0.00000 -0.00001 -0.00001 -3.13169 D82 0.00350 -0.00000 0.00000 -0.00001 -0.00001 0.00350 D83 0.01035 -0.00000 0.00000 -0.00000 -0.00000 0.01035 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D87 -3.11070 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D90 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D91 0.01092 -0.00000 0.00000 -0.00000 -0.00000 0.01092 D92 -3.12719 -0.00000 0.00000 -0.00000 -0.00000 -3.12720 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D101 -3.09756 -0.00000 0.00000 -0.00002 -0.00002 -3.09757 D102 0.02928 -0.00000 0.00000 -0.00001 -0.00001 0.02926 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12598 0.00000 0.00000 0.00000 0.00000 3.12598 D105 -0.03524 0.00000 0.00000 0.00001 0.00001 -0.03523 D106 3.09467 0.00000 0.00000 0.00002 0.00002 3.09469 D107 -3.13086 -0.00000 0.00000 -0.00001 -0.00001 -3.13087 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00229 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12438 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13148 0.00000 0.00000 0.00001 0.00001 3.13149 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.00999 0.00000 0.00000 0.00001 0.00001 -0.00998 D124 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032980 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.164909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996571 7.964284 6.678112 2 9 0 -2.064564 10.761879 2.811214 3 9 0 2.430550 9.545480 0.021155 4 8 0 1.047739 8.400475 4.457245 5 7 0 1.087347 11.117594 5.117354 6 7 0 2.049517 10.817669 6.013587 7 7 0 2.793461 12.358607 4.529269 8 7 0 -0.521901 7.364228 6.469125 9 7 0 3.798140 4.338236 11.941126 10 6 0 3.046320 11.589855 5.619657 11 6 0 1.552079 12.026748 4.237092 12 6 0 -0.157290 10.397045 5.118747 13 6 0 -0.093691 9.162101 4.176109 14 6 0 -1.385506 8.298443 4.350499 15 6 0 -1.352513 7.072042 3.431590 16 6 0 -1.510917 7.858103 5.780435 17 6 0 -2.201440 7.297819 8.045653 18 6 0 -0.884097 7.047862 7.757948 19 6 0 3.018621 4.796692 11.243247 20 6 0 0.117033 6.480434 8.667598 21 6 0 -0.083154 6.467948 10.055206 22 6 0 0.863155 5.914882 10.902993 23 6 0 2.039905 5.367797 10.371658 24 6 0 2.255293 5.386185 8.987039 25 6 0 1.300344 5.938415 8.147027 26 6 0 0.035950 9.647070 2.741279 27 6 0 1.181520 9.353388 2.002449 28 6 0 1.318909 9.842182 0.710679 29 6 0 0.345238 10.629692 0.111108 30 6 0 -0.802739 10.930374 0.838240 31 6 0 -0.936896 10.438448 2.127261 32 1 0 3.991179 11.603268 6.144909 33 1 0 0.956682 12.408309 3.419538 34 1 0 0.911086 8.008708 5.339412 35 1 0 -2.250460 8.919628 4.100429 36 1 0 -2.739334 7.103297 8.962698 37 1 0 -0.977411 6.914795 10.479333 38 1 0 0.707228 5.910251 11.977022 39 1 0 3.169450 4.965184 8.580838 40 1 0 1.458963 5.950359 7.073967 41 1 0 1.964690 8.754411 2.450488 42 1 0 0.489922 10.996385 -0.899390 43 1 0 -1.596297 11.541229 0.420566 44 1 0 -0.967621 11.065467 4.822246 45 1 0 -0.325997 10.072605 6.147348 46 1 0 -0.458796 6.479317 3.637612 47 1 0 -2.235394 6.446283 3.587773 48 1 0 -1.327092 7.381537 2.383464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862928 0.000000 3 F 8.733206 5.428638 0.000000 4 O 4.634539 4.239349 4.785614 0.000000 5 N 5.390521 3.921652 5.499725 2.796435 0.000000 6 N 5.834929 5.213825 6.137825 3.044435 1.348688 7 N 7.579714 5.394595 5.326206 4.326608 2.190155 8 N 2.554943 5.225338 7.419646 2.754131 4.301711 9 N 9.328217 12.609115 13.079427 8.948461 9.993596 10 C 7.126122 5.890164 5.991816 3.939247 2.076755 11 C 6.569049 4.088169 4.970163 3.667790 1.348109 12 C 4.051105 3.015875 5.779924 2.424040 1.438164 13 C 4.015158 2.882112 4.876722 1.400705 2.470778 14 C 2.850434 2.983125 5.904287 2.437722 3.827621 15 C 3.746855 3.808777 5.662202 2.928808 5.016095 16 C 1.739041 4.189835 7.179952 2.931164 4.220774 17 C 1.716560 6.278360 9.534143 4.964845 5.829386 18 C 2.543309 6.297428 8.779690 4.056624 5.236607 19 C 8.188811 11.511794 12.199679 7.932304 9.011669 20 C 3.981758 7.575445 9.460858 4.720153 5.920219 21 C 4.704443 8.650968 10.792223 6.029158 6.882707 22 C 6.078417 9.876325 11.578099 6.910854 7.784092 23 C 6.763883 10.153969 11.168641 6.720253 7.846989 24 C 6.289659 9.257433 9.885217 5.573434 7.013388 25 C 4.972458 7.940989 8.962035 4.442976 6.004014 26 C 5.246579 2.379044 3.625397 2.349948 2.985567 27 C 6.422450 3.629739 2.350001 2.636658 3.581050 28 C 7.600007 4.087295 1.341351 4.023532 4.593373 29 C 7.835663 3.621491 2.352048 4.934757 5.084415 30 C 6.907581 2.348024 3.611055 4.787678 4.681697 31 C 5.574404 1.357952 4.070967 3.677083 3.674160 32 H 7.896528 6.963726 6.646083 4.665825 3.118331 33 H 6.782025 3.494097 4.681568 4.140997 2.136726 34 H 4.130843 4.777680 5.740584 0.974872 3.121787 35 H 2.848475 2.256219 6.240514 3.357820 4.123851 36 H 2.454955 7.188969 10.613347 6.026914 6.748684 37 H 4.430318 8.647659 11.309650 6.524877 7.118818 38 H 6.783482 10.734671 12.614575 7.928696 8.620671 39 H 7.115812 9.710053 9.736183 5.771213 7.360912 40 H 4.905545 7.330554 7.975653 3.608241 5.537757 41 H 6.565912 4.516076 2.597013 2.234534 3.669678 42 H 8.875122 4.510984 2.592019 5.978582 6.047546 43 H 7.342492 2.557707 4.511988 5.757608 5.425978 44 H 4.144660 2.310779 6.075229 3.361114 2.076705 45 H 3.443645 3.824591 6.738446 2.745836 2.037261 46 H 4.229665 4.647770 5.552336 2.575324 5.108210 47 H 3.526175 4.388234 6.640544 3.918394 5.933075 48 H 4.644432 3.486194 4.937918 3.313401 5.221283 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329660 6.300673 0.000000 9 N 8.954130 10.966829 7.600143 0.000000 10 C 1.321011 1.357889 5.595508 9.649465 0.000000 11 C 2.205732 1.317773 5.569780 11.113512 2.082094 12 C 2.418194 3.591955 3.339826 9.944820 3.454971 13 C 3.272701 4.321807 2.945103 9.935366 4.223445 14 C 4.572936 5.829292 2.471264 10.008548 5.664383 15 C 5.680690 6.807479 3.162579 10.315770 6.674429 16 C 4.635739 6.351977 1.302443 8.861696 5.892387 17 C 5.881264 7.932563 2.304496 7.741369 7.200418 18 C 5.085305 7.221690 1.375623 6.838449 6.375748 19 C 8.033720 10.114877 6.474548 1.142307 8.818877 20 C 5.439657 7.670850 2.454101 5.371736 6.631504 21 C 6.308964 8.573841 3.722337 4.812152 7.463352 22 C 7.025031 9.266716 4.866021 3.489652 8.055133 23 C 6.978107 9.141814 5.077238 2.571889 7.893566 24 C 6.195545 8.293130 4.238555 3.493594 7.102852 25 C 5.377727 7.519071 2.858124 4.816092 6.432325 26 C 4.016560 4.260658 4.406745 11.268317 4.595846 27 C 4.357381 4.244350 5.177798 11.435722 4.643647 28 C 5.441158 4.805031 6.533646 12.750017 5.489660 29 C 6.146476 5.338828 7.199970 13.836700 6.209820 30 C 5.910354 5.347541 6.671067 13.707605 6.173501 31 C 4.915893 4.834481 5.336181 12.487798 5.421123 32 H 2.098681 2.148339 6.200198 9.295917 1.081124 33 H 3.233190 2.146563 6.076918 12.075489 3.142766 34 H 3.104964 4.808460 1.935214 8.086412 4.178801 35 H 5.074695 6.119772 3.319323 10.911060 6.123238 36 H 6.739948 8.825270 3.347088 7.697737 8.048535 37 H 6.658648 8.902686 4.060942 5.619731 7.852582 38 H 7.838817 10.069890 5.827670 3.467889 8.839986 39 H 6.488190 8.439151 4.882705 3.475608 7.257411 40 H 5.016360 7.022963 2.507724 5.635594 6.036442 41 H 4.118240 4.242454 4.925970 10.627151 4.387857 42 H 7.088973 6.052460 8.277159 14.837591 7.027471 43 H 6.715459 6.067909 7.428778 14.618699 6.970424 44 H 3.253279 3.987955 4.075542 10.892500 4.125842 45 H 2.493207 4.192255 2.734451 9.135609 3.735375 46 H 5.546007 6.777778 2.967241 9.573613 6.506300 47 H 6.584380 7.818655 3.475755 10.517884 7.647313 48 H 6.032105 6.808425 4.164284 11.264039 6.878199 11 12 13 14 15 11 C 0.000000 12 C 2.520951 0.000000 13 C 3.304312 1.554895 0.000000 14 C 4.747896 2.550068 1.563682 0.000000 15 C 5.799535 3.915444 2.550939 1.532822 0.000000 16 C 5.398282 2.952349 2.506552 1.501448 2.481946 17 C 7.138404 4.727635 4.784509 3.914226 4.696938 18 C 6.566634 4.325582 4.233713 3.664161 4.351709 19 C 10.174019 8.885936 8.870610 8.897672 9.236125 20 C 7.242261 5.292394 5.235381 4.919362 5.470406 21 C 8.211254 6.309669 6.467020 6.131110 6.771151 22 C 9.069937 7.388409 7.530667 7.326187 7.878455 23 C 9.067111 7.596978 7.571909 7.521734 7.910593 24 C 8.194729 6.774434 6.551360 6.575269 6.835304 25 C 7.240080 5.583418 5.301290 5.215088 5.527938 26 C 3.193583 2.500431 1.520111 2.535531 3.005849 27 C 3.503968 3.548654 2.527360 3.635363 3.697068 28 C 4.154790 4.681677 3.803571 4.790123 4.713123 29 C 4.520174 5.038165 4.344044 5.138349 5.154109 30 C 4.277779 4.361626 3.843294 4.427487 4.681287 31 C 3.628922 3.091680 2.556919 3.118278 3.634103 32 H 3.125430 4.440471 5.149915 6.561289 7.513265 33 H 1.080963 2.858921 3.494788 4.821154 5.814488 34 H 4.215522 2.625695 1.921761 2.517187 3.104997 35 H 4.912451 2.757007 2.171675 1.093870 2.160377 36 H 8.061510 5.682577 5.843760 4.953140 5.702403 37 H 8.455528 6.444730 6.749962 6.296319 7.059469 38 H 9.901103 8.241035 8.489420 8.261165 8.866606 39 H 8.446875 7.249716 6.903900 7.053652 7.169501 40 H 6.706641 5.119392 4.596042 4.584951 4.735977 41 H 3.751052 3.784264 2.716783 3.878371 3.846656 42 H 5.345397 6.082439 5.428249 6.193340 6.128004 43 H 4.971305 5.045078 4.692780 5.099458 5.394380 44 H 2.759594 1.091484 2.191814 2.837885 4.246117 45 H 3.315859 1.091670 2.183750 2.738407 4.175219 46 H 5.931019 4.199197 2.760546 2.162457 1.092016 47 H 6.775556 4.719207 3.508376 2.175904 1.093364 48 H 5.770922 4.235976 2.811630 2.171026 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433506 0.000000 18 C 2.227095 1.371366 0.000000 19 C 7.728600 6.612811 5.696163 0.000000 20 C 3.589415 2.535794 1.466867 4.229441 0.000000 21 C 4.716429 3.035477 2.501040 3.718272 1.402029 22 C 5.971006 4.412328 3.771980 2.451970 2.423538 23 C 6.315796 5.208098 4.266600 1.429585 2.799860 24 C 5.529650 4.939941 3.758670 2.453700 2.423134 25 C 4.145980 3.757758 2.480733 3.720562 1.401786 26 C 3.850931 6.217819 5.724451 10.232592 6.719777 27 C 4.874246 7.224271 6.535135 10.465695 7.335612 28 C 6.135708 8.524581 7.894647 11.801736 8.721147 29 C 6.577864 8.974628 8.533167 12.848944 9.512199 30 C 5.862223 8.191375 7.934915 12.668426 9.052446 31 C 4.509253 6.818357 6.572937 11.427017 7.717036 32 H 6.665745 7.778062 6.864541 8.559695 6.900463 33 H 5.689222 7.582333 7.137553 11.108498 7.961586 34 H 2.466431 4.185322 3.161522 7.043721 3.747394 35 H 2.120420 4.265848 4.329885 9.786810 5.693305 36 H 3.493642 1.080805 2.212781 6.608735 2.938346 37 H 4.822250 2.750955 2.726234 4.586741 2.160755 38 H 6.863817 5.083439 4.650490 2.668516 3.409652 39 H 6.173902 5.879971 4.630975 2.671996 3.408923 40 H 3.759375 4.019747 2.676242 4.598519 2.149747 41 H 4.896096 7.126301 6.260753 9.699841 6.872937 42 H 7.646714 10.046722 9.613962 13.866295 10.585845 43 H 6.503915 8.747268 8.633352 13.561588 9.826530 44 H 3.391236 5.109582 4.976593 9.819212 6.081590 45 H 2.538243 3.849712 3.471970 8.061632 4.410400 46 H 2.756756 4.810154 4.181064 8.530494 5.062839 47 H 2.706635 4.538608 4.424733 9.430382 5.598187 48 H 3.435160 5.729911 5.403024 10.201098 6.510593 21 22 23 24 25 21 C 0.000000 22 C 1.385686 0.000000 23 C 2.412022 1.402270 0.000000 24 C 2.789181 2.426613 1.401392 0.000000 25 C 2.415703 2.790526 2.412786 1.386545 0.000000 26 C 7.975871 9.012606 8.975003 7.879729 6.676445 27 C 8.647083 9.546956 9.309426 8.104084 7.030789 28 C 10.033514 10.932276 10.671198 9.446208 8.398750 29 C 10.788360 11.788233 11.654969 10.484504 9.353946 30 C 10.265647 11.367920 11.397760 10.319521 9.097306 31 C 8.907640 10.035751 10.126348 9.097911 7.841755 32 H 7.632962 8.048704 7.781643 7.052880 6.583284 33 H 8.966673 9.908352 9.953600 9.055036 8.020398 34 H 5.059759 5.944731 5.794147 4.689317 3.510033 35 H 6.794653 8.062132 8.387553 7.527681 6.153925 36 H 2.941519 4.260868 5.276197 5.281607 4.282671 37 H 1.085934 2.137053 3.392490 3.874786 3.403108 38 H 2.151537 1.085299 2.155801 3.407514 3.875751 39 H 3.874467 3.407833 2.155228 1.085322 2.151494 40 H 3.396146 3.875266 3.398770 2.147621 1.084785 41 H 8.200811 8.984494 8.615088 7.359068 6.389189 42 H 11.867532 12.855241 12.693304 11.503580 10.396033 43 H 10.993365 12.148497 12.262034 11.229594 9.973979 44 H 7.021633 8.176536 8.503213 7.745122 6.518014 45 H 5.322018 6.427822 6.751111 6.057181 4.871882 46 H 6.428588 7.406207 7.268174 6.097342 4.870521 47 H 6.816179 7.962150 8.090884 7.102264 5.791905 48 H 7.825449 8.917995 8.899610 7.773166 6.496513 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387850 1.391756 0.000000 31 C 1.396326 2.383405 2.729633 2.396939 1.386205 32 H 5.572723 5.487815 6.306608 7.116705 7.182978 33 H 2.988682 3.375090 3.748884 3.805660 3.455857 34 H 3.193805 3.607856 4.995309 5.875790 5.633283 35 H 2.757558 4.045757 5.008183 5.057336 4.096446 36 H 7.271797 8.299461 9.595136 10.015023 9.187150 37 H 8.268597 9.081040 10.453195 11.092788 10.445384 38 H 9.985659 10.562777 11.948419 12.775135 12.310731 39 H 8.114143 8.153735 9.441875 10.573511 10.550336 40 H 5.870504 6.113745 7.460384 8.462739 8.294585 41 H 2.145096 1.082991 2.151096 3.407639 3.872057 42 H 3.909120 3.405645 2.147493 1.084667 2.166723 43 H 3.411420 3.873663 3.386643 2.167077 1.085048 44 H 2.710983 3.937166 4.861032 4.910023 3.989704 45 H 3.451578 4.468788 5.684732 6.098942 5.399044 46 H 3.329091 3.691162 4.799587 5.505299 5.269411 47 H 4.015046 4.758131 5.695864 6.020613 5.451560 48 H 2.668062 3.213488 3.981746 4.302418 3.906009 31 32 33 34 35 31 C 0.000000 32 H 6.464072 0.000000 33 H 3.022576 4.157393 0.000000 34 H 4.431319 4.801735 4.800467 0.000000 35 H 2.815254 7.095060 4.787511 3.515711 0.000000 36 H 7.816342 8.572600 8.516472 5.222406 5.213416 37 H 9.065036 8.090481 9.152055 5.584071 6.806646 38 H 10.964739 8.786826 10.747908 6.964406 8.935602 39 H 9.405708 7.118507 9.323919 4.986992 8.067658 40 H 7.095984 6.263437 7.437221 2.746934 5.605203 41 H 3.370410 5.086392 3.912302 3.164180 4.529579 42 H 3.392303 7.889820 4.567771 6.930097 6.068015 43 H 2.136293 7.999490 4.032786 6.554443 4.565317 44 H 2.767136 5.160268 2.733817 3.625021 2.602176 45 H 4.082662 4.580496 3.813361 2.538268 3.036904 46 H 4.264324 7.234894 6.099514 2.666784 3.062577 47 H 4.444837 8.479602 6.764865 3.925525 2.525961 48 H 3.092345 7.762441 5.617606 3.760374 2.483203 36 37 38 39 40 36 H 0.000000 37 H 2.332400 0.000000 38 H 4.731628 2.467831 0.000000 39 H 6.295321 4.960012 4.299972 0.000000 40 H 4.745763 4.296810 4.960511 2.483343 0.000000 41 H 8.201395 8.746570 10.021243 7.306906 5.430932 42 H 11.083546 12.177347 13.846226 11.551189 9.485560 43 H 9.693802 11.088991 13.060086 11.512895 9.211959 44 H 5.998424 7.016467 8.976202 8.273803 6.092855 45 H 4.750492 5.400204 7.237254 6.650246 4.586678 46 H 5.826383 6.875155 8.439740 6.316031 3.970659 47 H 5.438330 7.021084 8.906507 7.505777 5.103701 48 H 6.734847 8.116848 9.916628 8.029016 5.640141 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423197 5.904772 4.471731 0.000000 45 H 4.544409 7.153713 6.047029 1.775768 0.000000 46 H 3.529674 6.472122 6.104609 4.763931 4.384989 47 H 4.925605 6.947331 6.033086 4.946518 4.831918 48 H 3.567227 5.210163 4.607437 4.432631 4.734011 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772238 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344552 0.0740537 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9011624353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8468148551 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000210 -0.000318 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156618 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004649 -0.000001318 -0.000030779 2 9 0.000001451 -0.000000318 -0.000004873 3 9 0.000007115 -0.000000510 -0.000004002 4 8 0.000002261 0.000002606 -0.000015664 5 7 -0.000002902 0.000015725 0.000010491 6 7 0.000000894 -0.000000107 -0.000007502 7 7 0.000006044 0.000003184 0.000000354 8 7 -0.000005731 0.000011905 0.000003751 9 7 0.035468122 -0.020854195 0.031749220 10 6 -0.000003139 0.000000700 -0.000001188 11 6 -0.000001638 -0.000008400 0.000000386 12 6 -0.000006799 -0.000011999 0.000001321 13 6 -0.000002004 -0.000019542 -0.000000513 14 6 0.000000534 -0.000012537 -0.000001996 15 6 -0.000003770 0.000002210 -0.000001244 16 6 -0.000023049 0.000016836 0.000002594 17 6 0.000030957 0.000001122 -0.000002505 18 6 -0.000042709 0.000001170 -0.000010230 19 6 -0.034511711 0.020297192 -0.030895063 20 6 0.000091697 -0.000049120 0.000084864 21 6 -0.000080775 0.000048858 -0.000153176 22 6 0.000460606 -0.000214302 -0.000206764 23 6 -0.001132326 0.000664476 -0.001017223 24 6 -0.000086216 -0.000006552 0.000546533 25 6 -0.000141954 0.000083304 -0.000051584 26 6 0.000012506 0.000022771 0.000011079 27 6 -0.000006469 -0.000009974 -0.000005658 28 6 -0.000006388 0.000001627 0.000003919 29 6 0.000001205 -0.000001876 -0.000001247 30 6 -0.000000809 -0.000000451 -0.000000207 31 6 0.000000715 0.000004362 0.000003017 32 1 -0.000001101 0.000001366 0.000001283 33 1 -0.000002319 0.000003109 0.000003228 34 1 -0.000004408 -0.000002019 0.000016134 35 1 0.000006202 0.000005094 -0.000003179 36 1 0.000002912 -0.000001653 -0.000004095 37 1 -0.000014268 0.000005341 -0.000014290 38 1 -0.000012015 0.000000779 0.000018069 39 1 0.000015000 -0.000003433 -0.000013652 40 1 -0.000015040 0.000005656 -0.000006569 41 1 0.000000307 0.000001238 0.000002114 42 1 0.000001051 0.000000915 0.000000130 43 1 0.000000393 0.000000166 -0.000000232 44 1 -0.000000860 -0.000001923 -0.000001455 45 1 -0.000000486 -0.000000140 -0.000000921 46 1 0.000000446 -0.000000849 0.000001364 47 1 0.000000736 0.000001135 -0.000000239 48 1 0.000002384 -0.000001629 -0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.035468122 RMS 0.006044909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970287 RMS 0.003224494 Search for a local minimum. Step number 92 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313743 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24386 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56615 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93832 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83732 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86075 -0.00001 0.00000 -0.00001 -0.00001 1.86074 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89899 -0.00000 0.00000 -0.00000 -0.00000 1.89898 A26 1.93043 0.00000 0.00000 0.00000 0.00000 1.93044 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91474 -0.00001 0.00000 -0.00001 -0.00001 1.91473 A29 1.89031 0.00000 0.00000 0.00000 0.00000 1.89031 A30 1.91568 0.00000 0.00000 0.00000 0.00000 1.91568 A31 1.91169 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11217 -0.00001 0.00000 -0.00001 -0.00001 2.11216 A44 2.24372 -0.00001 0.00000 -0.00001 -0.00001 2.24371 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20933 0.00001 0.00000 0.00001 0.00001 2.20934 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07674 -0.00009 0.00000 -0.00009 -0.00009 2.07665 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09493 -0.00001 0.00000 -0.00000 -0.00000 2.09493 A53 2.08020 0.00003 0.00000 0.00003 0.00003 2.08023 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09782 0.00003 0.00000 0.00003 0.00003 2.09785 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 -3.13971 -0.00000 0.00000 -0.00000 -0.00000 -3.13971 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10419 -0.00000 0.00000 -0.00000 -0.00000 -3.10419 D5 1.19133 -0.00000 0.00000 -0.00000 -0.00000 1.19133 D6 -0.92671 -0.00000 0.00000 -0.00000 -0.00000 -0.92671 D7 -3.03031 -0.00000 0.00000 -0.00000 -0.00000 -3.03031 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04844 -0.00000 0.00000 -0.00000 -0.00000 3.04844 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12932 0.00000 0.00000 0.00000 0.00000 3.12932 D12 -3.03864 0.00000 0.00000 0.00000 0.00000 -3.03864 D13 0.10576 0.00000 0.00000 0.00000 0.00000 0.10576 D14 -1.58839 0.00001 0.00000 0.00000 0.00000 -1.58838 D15 2.55459 0.00001 0.00000 0.00001 0.00001 2.55459 D16 0.50234 0.00000 0.00000 0.00000 0.00000 0.50234 D17 1.42441 0.00000 0.00000 0.00000 0.00000 1.42441 D18 -0.71580 0.00000 0.00000 0.00000 0.00000 -0.71580 D19 -2.76805 0.00000 0.00000 0.00000 0.00000 -2.76805 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00601 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D26 -0.00707 0.00000 0.00000 0.00000 0.00000 -0.00707 D27 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D30 0.88128 0.00001 0.00000 0.00001 0.00001 0.88128 D31 3.00771 0.00000 0.00000 0.00000 0.00000 3.00772 D32 -1.16144 0.00001 0.00000 0.00001 0.00001 -1.16144 D33 3.01123 0.00000 0.00000 0.00000 0.00000 3.01124 D34 -1.14551 -0.00000 0.00000 -0.00000 -0.00000 -1.14551 D35 0.96852 0.00000 0.00000 0.00000 0.00000 0.96852 D36 -1.17282 0.00000 0.00000 0.00000 0.00000 -1.17282 D37 0.95361 -0.00000 0.00000 -0.00000 -0.00000 0.95361 D38 3.06764 0.00000 0.00000 0.00000 0.00000 3.06764 D39 -1.02043 0.00000 0.00000 0.00000 0.00000 -1.02043 D40 1.09897 0.00000 0.00000 0.00000 0.00000 1.09898 D41 -3.11897 0.00000 0.00000 0.00000 0.00000 -3.11897 D42 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D43 -1.02300 0.00000 0.00000 0.00000 0.00000 -1.02299 D44 1.04224 0.00000 0.00000 0.00000 0.00000 1.04224 D45 1.04582 0.00000 0.00000 0.00000 0.00000 1.04582 D46 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D47 -1.05273 0.00000 0.00000 0.00000 0.00000 -1.05272 D48 -0.04978 0.00001 0.00000 0.00001 0.00001 -0.04977 D49 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D50 2.02635 0.00001 0.00000 0.00001 0.00001 2.02636 D51 -1.06800 0.00000 0.00000 0.00000 0.00000 -1.06799 D52 -2.15241 0.00001 0.00000 0.00001 0.00001 -2.15240 D53 1.03643 0.00001 0.00000 0.00001 0.00001 1.03643 D54 0.99793 -0.00000 0.00000 -0.00000 -0.00000 0.99793 D55 3.09718 -0.00000 0.00000 -0.00000 -0.00000 3.09717 D56 -1.08706 -0.00000 0.00000 -0.00000 -0.00000 -1.08706 D57 -1.12093 0.00001 0.00000 0.00001 0.00001 -1.12092 D58 0.97832 0.00000 0.00000 0.00000 0.00000 0.97832 D59 3.07727 0.00000 0.00000 0.00000 0.00000 3.07728 D60 3.08371 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 -0.00000 0.00000 -0.00000 -0.00000 -1.10023 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.33439 0.00001 0.00000 0.00001 0.00001 2.33440 D64 -0.80416 0.00001 0.00000 0.00001 0.00001 -0.80415 D65 -1.81714 0.00001 0.00000 0.00001 0.00001 -1.81713 D66 1.32749 0.00001 0.00000 0.00001 0.00001 1.32750 D67 0.27184 0.00001 0.00000 0.00001 0.00001 0.27186 D68 -2.86671 0.00001 0.00000 0.00001 0.00001 -2.86670 D69 -0.01437 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 -3.14159 -0.00001 0.00000 -0.00001 -0.00001 -3.14159 D71 3.09555 0.00000 0.00000 0.00000 0.00000 3.09555 D72 -0.03167 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84500 0.00001 0.00000 0.00001 0.00001 2.84501 D74 -0.29614 0.00001 0.00000 0.00001 0.00001 -0.29613 D75 -0.31165 0.00001 0.00000 0.00001 0.00001 -0.31164 D76 2.83039 0.00001 0.00000 0.00001 0.00001 2.83041 D77 3.12831 0.00000 0.00000 0.00000 0.00000 3.12832 D78 -0.03733 0.00000 0.00000 0.00000 0.00000 -0.03733 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10382 0.00000 0.00000 0.00000 0.00000 3.10382 D81 -3.13169 -0.00000 0.00000 -0.00000 -0.00000 -3.13169 D82 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D83 0.01035 -0.00000 0.00000 -0.00000 -0.00000 0.01034 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11070 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14128 D90 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D91 0.01092 -0.00000 0.00000 -0.00000 -0.00000 0.01092 D92 -3.12720 -0.00000 0.00000 -0.00000 -0.00000 -3.12720 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D100 0.00396 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09757 -0.00001 0.00000 -0.00000 -0.00000 -3.09758 D102 0.02926 -0.00000 0.00000 -0.00000 -0.00000 0.02926 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12598 0.00000 0.00000 0.00000 0.00000 3.12599 D105 -0.03523 0.00000 0.00000 0.00000 0.00000 -0.03523 D106 3.09469 0.00000 0.00000 0.00000 0.00000 3.09469 D107 -3.13087 -0.00000 0.00000 -0.00000 -0.00000 -3.13087 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13149 0.00000 0.00000 0.00000 0.00000 3.13149 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.00998 0.00000 0.00000 0.00000 0.00000 -0.00998 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.037962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997131 7.964727 6.677488 2 9 0 -2.064628 10.762292 2.810634 3 9 0 2.430631 9.545520 0.020967 4 8 0 1.047359 8.400642 4.456942 5 7 0 1.087109 11.117765 5.117049 6 7 0 2.049191 10.817776 6.013352 7 7 0 2.793354 12.358663 4.529091 8 7 0 -0.522483 7.364536 6.468691 9 7 0 3.815629 4.327450 11.957640 10 6 0 3.046077 11.589893 5.619497 11 6 0 1.551970 12.026886 4.236823 12 6 0 -0.157581 10.397299 5.118343 13 6 0 -0.093991 9.162351 4.175711 14 6 0 -1.385877 8.298785 4.349995 15 6 0 -1.352895 7.072380 3.431092 16 6 0 -1.511428 7.858464 5.779924 17 6 0 -2.202117 7.298216 8.045093 18 6 0 -0.884773 7.048186 7.757495 19 6 0 3.018117 4.796551 11.243543 20 6 0 0.116288 6.480701 8.667237 21 6 0 -0.083940 6.468199 10.054764 22 6 0 0.862389 5.915042 10.902594 23 6 0 2.038999 5.367978 10.371449 24 6 0 2.254433 5.386366 8.987041 25 6 0 1.299573 5.938643 8.146837 26 6 0 0.035805 9.647313 2.740891 27 6 0 1.181413 9.353538 2.002158 28 6 0 1.318952 9.842314 0.710398 29 6 0 0.345396 10.629899 0.110739 30 6 0 -0.802619 10.930676 0.837773 31 6 0 -0.936926 10.438767 2.126785 32 1 0 3.990898 11.603241 6.144820 33 1 0 0.956658 12.408487 3.419225 34 1 0 0.910595 8.008886 5.339106 35 1 0 -2.250769 8.920026 4.099852 36 1 0 -2.740085 7.103726 8.962098 37 1 0 -0.978201 6.915076 10.478864 38 1 0 0.706396 5.910411 11.976624 39 1 0 3.168616 4.965319 8.580921 40 1 0 1.458310 5.950560 7.073793 41 1 0 1.964497 8.754499 2.450268 42 1 0 0.490196 10.996576 -0.899748 43 1 0 -1.596093 11.541592 0.420027 44 1 0 -0.967841 11.065779 4.821776 45 1 0 -0.326395 10.072869 6.146929 46 1 0 -0.459235 6.479595 3.637189 47 1 0 -2.235831 6.446684 3.587208 48 1 0 -1.327368 7.381868 2.382965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862972 0.000000 3 F 8.733200 5.428640 0.000000 4 O 4.634516 4.239361 4.785610 0.000000 5 N 5.390514 3.921653 5.499733 2.796440 0.000000 6 N 5.834924 5.213828 6.137818 3.044440 1.348686 7 N 7.579710 5.394580 5.326211 4.326619 2.190159 8 N 2.554937 5.225355 7.419617 2.754098 4.301680 9 N 9.355399 12.635361 13.100787 8.972997 10.017329 10 C 7.126117 5.890157 5.991808 3.939255 2.076756 11 C 6.569041 4.088153 4.970177 3.667796 1.348108 12 C 4.051097 3.015886 5.779932 2.424040 1.438168 13 C 4.015148 2.882127 4.876723 1.400704 2.470781 14 C 2.850431 2.983153 5.904284 2.437714 3.827621 15 C 3.746849 3.808804 5.662194 2.928799 5.016095 16 C 1.739030 4.189861 7.179942 2.931147 4.220763 17 C 1.716574 6.278398 9.534114 4.964802 5.829357 18 C 2.543328 6.297466 8.779661 4.056589 5.236577 19 C 8.189592 11.512529 12.200166 7.932926 9.012240 20 C 3.981810 7.575501 9.460829 4.720132 5.920193 21 C 4.704495 8.650999 10.792130 6.029079 6.882649 22 C 6.078538 9.876390 11.577977 6.910778 7.784045 23 C 6.763953 10.154029 11.168604 6.720253 7.846965 24 C 6.289746 9.257585 9.885347 5.573570 7.013445 25 C 4.972491 7.941064 8.962065 4.443014 6.004003 26 C 5.246579 2.379047 3.625402 2.349949 2.985565 27 C 6.422440 3.629739 2.350005 2.636654 3.581052 28 C 7.600005 4.087293 1.341355 4.023528 4.593376 29 C 7.835676 3.621488 2.352050 4.934756 5.084416 30 C 6.907605 2.348021 3.611058 4.787680 4.681697 31 C 5.574425 1.357951 4.070971 3.677087 3.674158 32 H 7.896522 6.963719 6.646068 4.665833 3.118331 33 H 6.782015 3.494068 4.681596 4.141003 2.136724 34 H 4.130804 4.777695 5.740588 0.974880 3.121794 35 H 2.848484 2.256252 6.240517 3.357815 4.123855 36 H 2.454962 7.189009 10.613316 6.026869 6.748653 37 H 4.430384 8.647725 11.309596 6.524825 7.118789 38 H 6.783596 10.734743 12.614465 7.928627 8.620629 39 H 7.115893 9.710198 9.736307 5.771341 7.360955 40 H 4.905597 7.330647 7.975681 3.608281 5.537747 41 H 6.565888 4.516076 2.597017 2.234524 3.669681 42 H 8.875137 4.510981 2.592020 5.978581 6.047548 43 H 7.342526 2.557701 4.511991 5.757611 5.425976 44 H 4.144660 2.310788 6.075242 3.361114 2.076706 45 H 3.443630 3.824607 6.738449 2.745832 2.037266 46 H 4.229652 4.647793 5.552322 2.575314 5.108208 47 H 3.526168 4.388263 6.640537 3.918383 5.933072 48 H 4.644433 3.486219 4.937913 3.313399 5.221288 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329631 6.300645 0.000000 9 N 8.976591 10.987664 7.627035 0.000000 10 C 1.321011 1.357888 5.595480 9.669920 0.000000 11 C 2.205728 1.317775 5.569748 11.136269 2.082092 12 C 2.418200 3.591961 3.339797 9.970228 3.454977 13 C 3.272704 4.321811 2.945082 9.960915 4.223448 14 C 4.572939 5.829293 2.471264 10.035110 5.664384 15 C 5.680691 6.807479 3.162586 10.341677 6.674429 16 C 4.635733 6.351970 1.302450 8.888743 5.892381 17 C 5.881232 7.932536 2.304476 7.768317 7.200386 18 C 5.085271 7.221660 1.375626 6.865668 6.375714 19 C 8.034231 10.115331 6.475308 1.168766 8.819307 20 C 5.439618 7.670813 2.454138 5.398923 6.631458 21 C 6.308889 8.573766 3.722319 4.838428 7.463268 22 C 7.024954 9.266629 4.866045 3.514996 8.055033 23 C 6.978066 9.141765 5.077298 2.599060 7.893509 24 C 6.195576 8.293171 4.238692 3.518962 7.102873 25 C 5.377697 7.519051 2.858187 4.842386 6.432290 26 C 4.016555 4.260652 4.406728 11.293204 4.595838 27 C 4.357374 4.244351 5.177770 11.459156 4.643640 28 C 5.441149 4.805027 6.533622 12.772924 5.489649 29 C 6.146467 5.338816 7.199956 13.860463 6.209805 30 C 5.910347 5.347523 6.671062 13.732525 6.173485 31 C 4.915888 4.834467 5.336179 12.513220 5.421111 32 H 2.098681 2.148337 6.200171 9.314329 1.081124 33 H 3.233186 2.146564 6.076886 12.098818 3.142764 34 H 3.104975 4.808478 1.935165 8.111546 4.178818 35 H 5.074702 6.119775 3.319325 10.937906 6.123242 36 H 6.739914 8.825240 3.347067 7.723883 8.048500 37 H 6.658600 8.902643 4.060933 5.644767 7.852527 38 H 7.838746 10.069811 5.827688 3.489048 8.839893 39 H 6.488202 8.439175 4.882824 3.496817 7.257412 40 H 5.016320 7.022936 2.507792 5.660689 6.036395 41 H 4.118234 4.242464 4.925931 10.649675 4.387857 42 H 7.088963 6.052447 8.277145 14.860961 7.027454 43 H 6.715452 6.067887 7.428780 14.644012 6.970406 44 H 3.253282 3.987957 4.075520 10.918205 4.125845 45 H 2.493219 4.192265 2.734419 9.161363 3.735388 46 H 5.546005 6.777777 2.967243 9.598755 6.506298 47 H 6.584379 7.818654 3.475768 10.543977 7.647311 48 H 6.032109 6.808429 4.164289 11.289566 6.878201 11 12 13 14 15 11 C 0.000000 12 C 2.520951 0.000000 13 C 3.304313 1.554894 0.000000 14 C 4.747893 2.550065 1.563679 0.000000 15 C 5.799532 3.915441 2.550936 1.532821 0.000000 16 C 5.398269 2.952334 2.506541 1.501447 2.481949 17 C 7.138375 4.727611 4.784487 3.914222 4.696933 18 C 6.566605 4.325562 4.233699 3.664172 4.351722 19 C 10.174550 8.886592 8.871285 8.898417 9.236857 20 C 7.242232 5.292390 5.235387 4.919401 5.470447 21 C 8.211190 6.309636 6.466980 6.131108 6.771138 22 C 9.069877 7.388405 7.530647 7.326219 7.878468 23 C 9.067077 7.596984 7.571928 7.521790 7.910656 24 C 8.194787 6.774518 6.551493 6.575427 6.835497 25 C 7.240070 5.583430 5.301336 5.215163 5.528037 26 C 3.193577 2.500431 1.520112 2.535532 3.005851 27 C 3.503973 3.548654 2.527358 3.635357 3.697059 28 C 4.154795 4.681681 3.803571 4.790120 4.713118 29 C 4.520172 5.038172 4.344047 5.138354 5.154112 30 C 4.277769 4.361633 3.843300 4.427499 4.681299 31 C 3.628910 3.091685 2.556926 3.118291 3.634117 32 H 3.125428 4.440476 5.149918 6.561291 7.513264 33 H 1.080963 2.858917 3.494787 4.821147 5.814483 34 H 4.215533 2.625692 1.921761 2.517175 3.104988 35 H 4.912450 2.757008 2.171674 1.093869 2.160374 36 H 8.061480 5.682552 5.843736 4.953134 5.702395 37 H 8.455497 6.444725 6.749949 6.296339 7.059478 38 H 9.901050 8.241034 8.489405 8.261199 8.866621 39 H 8.446920 7.249789 6.904025 7.053803 7.169693 40 H 6.706631 5.119412 4.596098 4.585045 4.736097 41 H 3.751063 3.784261 2.716776 3.878356 3.846639 42 H 5.345397 6.082447 5.428253 6.193345 6.128007 43 H 4.971291 5.045086 4.692788 5.099474 5.394397 44 H 2.759591 1.091484 2.191814 2.837884 4.246116 45 H 3.315862 1.091669 2.183748 2.738402 4.175213 46 H 5.931016 4.199193 2.760542 2.162456 1.092016 47 H 6.775551 4.719201 3.508371 2.175901 1.093364 48 H 5.770925 4.235979 2.811633 2.171030 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227113 1.371358 0.000000 19 C 7.729374 6.613566 5.696924 0.000000 20 C 3.589465 2.535822 1.466899 4.230169 0.000000 21 C 4.716441 3.035520 2.501033 3.718920 1.401956 22 C 5.971067 4.412446 3.772033 2.452434 2.423522 23 C 6.315865 5.208149 4.266649 1.430297 2.799877 24 C 5.529789 4.939967 3.758729 2.454159 2.423119 25 C 4.146048 3.757741 2.480733 3.721204 1.401715 26 C 3.850926 6.217805 5.724442 10.233238 6.719783 27 C 4.874233 7.224242 6.535111 10.466270 7.335595 28 C 6.135700 8.524560 7.894627 11.802290 8.721131 29 C 6.577865 8.974625 8.533162 12.849541 9.512202 30 C 5.862231 8.191387 7.934925 12.669080 9.052468 31 C 4.509262 6.818367 6.572949 11.427697 7.717063 32 H 6.665740 7.778027 6.864503 8.560041 6.900406 33 H 5.689206 7.582307 7.137526 11.109057 7.961564 34 H 2.466403 4.185259 3.161470 7.044368 3.747363 35 H 2.120421 4.265860 4.329906 9.787571 5.693353 36 H 3.493631 1.080803 2.212767 6.609459 2.938362 37 H 4.822276 2.751001 2.726223 4.587313 2.160690 38 H 6.863872 5.083541 4.650527 2.668735 3.409619 39 H 6.174032 5.879990 4.631018 2.672206 3.408891 40 H 3.759459 4.019742 2.676242 4.599082 2.149683 41 H 4.896074 7.126254 6.260711 9.700369 6.872899 42 H 7.646716 10.046720 9.613957 13.866875 10.585846 43 H 6.503930 8.747293 8.633372 13.562265 9.826563 44 H 3.391224 5.109573 4.976584 9.819886 6.081598 45 H 2.538224 3.849683 3.471947 8.062306 4.410396 46 H 2.756756 4.810135 4.181065 8.531192 5.062866 47 H 2.706638 4.538610 4.424755 9.431139 5.598242 48 H 3.435165 5.729911 5.403037 10.201812 6.510631 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788975 2.426237 1.401191 0.000000 25 C 2.415517 2.790320 2.412739 1.386618 0.000000 26 C 7.975829 9.012573 8.975016 7.879871 6.676495 27 C 8.647009 9.546873 9.309413 8.104222 7.030828 28 C 10.033442 10.932190 10.671179 9.446345 8.398789 29 C 10.788314 11.788184 11.654967 10.484645 9.353994 30 C 10.265629 11.367914 11.397780 10.319667 9.097364 31 C 8.907629 10.035758 10.126377 9.098057 7.841815 32 H 7.632865 8.048577 7.781568 7.052876 6.583234 33 H 8.966619 9.908306 9.953575 9.055108 8.020398 34 H 5.059669 5.944653 5.794149 4.689450 3.510066 35 H 6.794674 8.062195 8.387615 7.527830 6.153996 36 H 2.941585 4.261022 5.276243 5.281587 4.282628 37 H 1.085938 2.137144 3.392424 3.874585 3.402943 38 H 2.151582 1.085309 2.155609 3.407146 3.875555 39 H 3.874272 3.407465 2.155031 1.085331 2.151537 40 H 3.395980 3.875062 3.398697 2.147708 1.084788 41 H 8.200709 8.984374 8.615056 7.359198 6.389215 42 H 11.867484 12.855185 12.693297 11.503721 10.396080 43 H 10.993366 12.148515 12.262064 11.229741 9.974042 44 H 7.021623 8.176562 8.503228 7.745205 6.518030 45 H 5.321993 6.427837 6.751123 6.057246 4.871882 46 H 6.428550 7.406182 7.268227 6.097546 4.870622 47 H 6.816186 7.962191 8.090965 7.102461 5.792012 48 H 7.825434 8.917999 8.899667 7.773362 6.496610 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387972 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572714 5.487806 6.306592 7.116685 7.182959 33 H 2.988678 3.375102 3.748899 3.805667 3.455847 34 H 3.193810 3.607860 4.995313 5.875796 5.633291 35 H 2.757561 4.045754 5.008186 5.057347 4.096463 36 H 7.271782 8.299431 9.595114 10.015021 9.187164 37 H 8.268588 9.081000 10.453160 11.092782 10.445406 38 H 9.985634 10.562705 11.948345 12.775097 12.310735 39 H 8.114278 8.153868 9.442006 10.573647 10.550476 40 H 5.870565 6.113788 7.460427 8.462795 8.294655 41 H 2.145094 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405645 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.710984 3.937170 4.861041 4.910036 3.989716 45 H 3.451576 4.468785 5.684733 6.098948 5.399051 46 H 3.329092 3.691151 4.799577 5.505297 5.269418 47 H 4.015048 4.758124 5.695861 6.020619 5.451576 48 H 2.668069 3.213484 3.981745 4.302424 3.906023 31 32 33 34 35 31 C 0.000000 32 H 6.464059 0.000000 33 H 3.022559 4.157391 0.000000 34 H 4.431328 4.801752 4.800475 0.000000 35 H 2.815271 7.095065 4.787505 3.515701 0.000000 36 H 7.816353 8.572562 8.516445 5.222342 5.213426 37 H 9.065060 8.090412 9.152035 5.584002 6.806692 38 H 10.964755 8.786706 10.747870 6.964333 8.935668 39 H 9.405848 7.118479 9.323981 4.987115 8.067802 40 H 7.096058 6.263369 7.437227 2.746968 5.605294 41 H 3.370409 5.086389 3.912320 3.164180 4.529569 42 H 3.392305 7.889797 4.567780 6.930103 6.068027 43 H 2.136293 7.999470 4.032770 6.554452 4.565339 44 H 2.767143 5.160271 2.733809 3.625017 2.602179 45 H 4.082669 4.580509 3.813359 2.538257 3.036904 46 H 4.264335 7.234891 6.099511 2.666775 3.062574 47 H 4.444853 8.479600 6.764859 3.925510 2.525955 48 H 3.092362 7.762442 5.617608 3.760373 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332467 0.000000 38 H 4.731765 2.467895 0.000000 39 H 6.295302 4.959821 4.299595 0.000000 40 H 4.745736 4.296671 4.960317 2.483401 0.000000 41 H 8.201346 8.746502 10.021134 7.307031 5.430956 42 H 11.083546 12.177341 13.846183 11.551324 9.485614 43 H 9.693831 11.089032 13.060115 11.513036 9.212036 44 H 5.998414 7.016486 8.976232 8.273877 6.092885 45 H 4.750462 5.400201 7.237269 6.650300 4.586685 46 H 5.826361 6.875136 8.439719 6.316235 3.970781 47 H 5.438329 7.021107 8.906548 7.505975 5.103831 48 H 6.734844 8.116859 9.916637 8.029212 5.640258 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423197 5.904786 4.471744 0.000000 45 H 4.544402 7.153720 6.047039 1.775767 0.000000 46 H 3.529652 6.472119 6.104621 4.763928 4.384981 47 H 4.925587 6.947339 6.033108 4.946514 4.831908 48 H 3.567215 5.210168 4.607455 4.432636 4.734011 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772239 1.774846 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343086 0.0739997 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0151210082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9607543824 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000246 0.000365 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245573 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003406 -0.000017044 0.000002303 2 9 -0.000001406 -0.000002200 0.000000094 3 9 -0.000000756 0.000001157 0.000001723 4 8 -0.000002370 -0.000007774 -0.000001463 5 7 -0.000009902 0.000013125 0.000009407 6 7 0.000002032 -0.000004867 -0.000002581 7 7 -0.000002472 -0.000000901 0.000000052 8 7 0.000002078 -0.000000987 -0.000000617 9 7 -0.009853838 0.005795287 -0.008820870 10 6 -0.000000270 0.000000232 0.000001141 11 6 0.000002073 -0.000002749 -0.000003777 12 6 -0.000000537 -0.000008051 -0.000000524 13 6 0.000002622 -0.000010061 -0.000002845 14 6 -0.000001052 -0.000008966 -0.000004614 15 6 -0.000005632 -0.000003391 0.000001869 16 6 0.000008778 0.000008291 0.000003089 17 6 -0.000004331 0.000013448 0.000004617 18 6 0.000010491 -0.000011692 -0.000002382 19 6 0.009588066 -0.005637599 0.008584957 20 6 -0.000027140 0.000014170 -0.000022289 21 6 0.000017564 -0.000023315 0.000041016 22 6 -0.000127731 0.000061785 0.000057586 23 6 0.000314018 -0.000185401 0.000282865 24 6 0.000024391 0.000002775 -0.000151464 25 6 0.000045334 -0.000010626 0.000015617 26 6 0.000009231 0.000022099 0.000007792 27 6 -0.000005137 -0.000011878 -0.000004049 28 6 0.000002318 -0.000000373 -0.000000950 29 6 -0.000000691 -0.000001251 -0.000000443 30 6 0.000000248 -0.000000918 -0.000000531 31 6 0.000003313 0.000004099 0.000001178 32 1 -0.000001336 0.000001336 0.000001366 33 1 -0.000002145 0.000003718 0.000002970 34 1 0.000004694 0.000008754 -0.000000426 35 1 0.000005642 0.000006517 -0.000002956 36 1 -0.000001726 -0.000000240 -0.000000105 37 1 0.000001831 -0.000005191 0.000003630 38 1 0.000001054 -0.000002942 -0.000005345 39 1 -0.000003235 0.000002901 0.000004392 40 1 0.000004074 -0.000003404 0.000001950 41 1 0.000001337 0.000001638 0.000000452 42 1 0.000001040 0.000000856 0.000000445 43 1 0.000000575 0.000000111 -0.000000081 44 1 -0.000001573 -0.000002305 -0.000001867 45 1 0.000000694 0.000002841 0.000001300 46 1 0.000000605 -0.000000709 0.000000148 47 1 0.000000471 -0.000000311 -0.000002148 48 1 0.000002112 0.000000006 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853838 RMS 0.001679483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439101 RMS 0.000895878 Search for a local minimum. Step number 93 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314014 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24386 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56615 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89661 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04243 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86074 0.00000 0.00000 0.00000 0.00000 1.86074 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89898 0.00000 0.00000 0.00001 0.00001 1.89899 A26 1.93044 -0.00000 0.00000 -0.00001 -0.00001 1.93043 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91473 0.00000 0.00000 0.00001 0.00001 1.91474 A29 1.89031 -0.00000 0.00000 -0.00001 -0.00001 1.89030 A30 1.91568 -0.00000 0.00000 -0.00001 -0.00001 1.91567 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11216 0.00000 0.00000 0.00000 0.00000 2.11217 A44 2.24371 0.00000 0.00000 0.00001 0.00001 2.24372 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20934 -0.00000 0.00000 -0.00001 -0.00001 2.20933 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07665 0.00002 0.00000 0.00008 0.00008 2.07673 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09493 0.00000 0.00000 0.00001 0.00001 2.09493 A53 2.08023 -0.00001 0.00000 -0.00003 -0.00003 2.08020 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07890 A65 2.09785 -0.00001 0.00000 -0.00003 -0.00003 2.09782 A66 2.09784 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 -3.13971 -0.00000 0.00000 -0.00001 -0.00001 -3.13972 D3 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D4 -3.10419 -0.00000 0.00000 -0.00001 -0.00001 -3.10420 D5 1.19133 -0.00001 0.00000 -0.00002 -0.00002 1.19131 D6 -0.92671 -0.00001 0.00000 -0.00002 -0.00002 -0.92673 D7 -3.03031 -0.00000 0.00000 -0.00001 -0.00001 -3.03033 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04844 -0.00000 0.00000 -0.00001 -0.00001 3.04843 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12932 0.00000 0.00000 0.00000 0.00000 3.12932 D12 -3.03864 0.00000 0.00000 0.00001 0.00001 -3.03862 D13 0.10576 0.00001 0.00000 0.00002 0.00002 0.10578 D14 -1.58838 0.00001 0.00000 0.00002 0.00002 -1.58837 D15 2.55459 0.00001 0.00000 0.00002 0.00002 2.55461 D16 0.50234 0.00001 0.00000 0.00002 0.00002 0.50236 D17 1.42441 0.00000 0.00000 0.00000 0.00000 1.42442 D18 -0.71580 0.00000 0.00000 0.00000 0.00000 -0.71579 D19 -2.76805 0.00000 0.00000 0.00000 0.00000 -2.76804 D20 -0.00601 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D26 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D27 3.13174 0.00000 0.00000 0.00001 0.00001 3.13175 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14081 D30 0.88128 0.00000 0.00000 0.00000 0.00000 0.88128 D31 3.00772 0.00000 0.00000 0.00001 0.00001 3.00772 D32 -1.16144 0.00000 0.00000 0.00000 0.00000 -1.16144 D33 3.01124 0.00000 0.00000 0.00000 0.00000 3.01124 D34 -1.14551 0.00000 0.00000 0.00001 0.00001 -1.14550 D35 0.96852 0.00000 0.00000 0.00000 0.00000 0.96852 D36 -1.17282 0.00000 0.00000 0.00001 0.00001 -1.17282 D37 0.95361 0.00000 0.00000 0.00001 0.00001 0.95362 D38 3.06764 0.00000 0.00000 0.00000 0.00000 3.06765 D39 -1.02043 0.00000 0.00000 0.00001 0.00001 -1.02042 D40 1.09898 0.00000 0.00000 0.00001 0.00001 1.09899 D41 -3.11897 0.00000 0.00000 0.00001 0.00001 -3.11896 D42 3.14078 0.00000 0.00000 0.00001 0.00001 3.14080 D43 -1.02299 0.00000 0.00000 0.00001 0.00001 -1.02298 D44 1.04224 0.00000 0.00000 0.00001 0.00001 1.04226 D45 1.04582 0.00000 0.00000 0.00001 0.00001 1.04583 D46 -3.11796 0.00000 0.00000 0.00001 0.00001 -3.11795 D47 -1.05272 0.00000 0.00000 0.00001 0.00001 -1.05271 D48 -0.04977 0.00001 0.00000 0.00003 0.00003 -0.04974 D49 3.13906 0.00000 0.00000 0.00001 0.00001 3.13907 D50 2.02636 0.00001 0.00000 0.00003 0.00003 2.02639 D51 -1.06799 0.00000 0.00000 0.00001 0.00001 -1.06798 D52 -2.15240 0.00001 0.00000 0.00003 0.00003 -2.15237 D53 1.03643 0.00000 0.00000 0.00001 0.00001 1.03645 D54 0.99793 0.00000 0.00000 0.00001 0.00001 0.99794 D55 3.09717 0.00000 0.00000 0.00001 0.00001 3.09718 D56 -1.08706 0.00000 0.00000 0.00001 0.00001 -1.08705 D57 -1.12092 -0.00000 0.00000 -0.00000 -0.00000 -1.12092 D58 0.97832 -0.00000 0.00000 -0.00000 -0.00000 0.97832 D59 3.07728 -0.00000 0.00000 -0.00000 -0.00000 3.07727 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10023 0.00000 0.00000 0.00000 0.00000 -1.10022 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99873 D63 2.33440 0.00001 0.00000 0.00004 0.00004 2.33445 D64 -0.80415 0.00001 0.00000 0.00003 0.00003 -0.80413 D65 -1.81713 0.00001 0.00000 0.00005 0.00005 -1.81709 D66 1.32750 0.00001 0.00000 0.00003 0.00003 1.32753 D67 0.27186 0.00001 0.00000 0.00004 0.00004 0.27190 D68 -2.86670 0.00001 0.00000 0.00003 0.00003 -2.86667 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D71 3.09555 0.00000 0.00000 0.00000 0.00000 3.09555 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84501 0.00001 0.00000 0.00004 0.00004 2.84505 D74 -0.29613 0.00001 0.00000 0.00005 0.00005 -0.29608 D75 -0.31164 0.00001 0.00000 0.00005 0.00005 -0.31159 D76 2.83041 0.00002 0.00000 0.00006 0.00006 2.83046 D77 3.12832 0.00000 0.00000 0.00001 0.00001 3.12833 D78 -0.03733 0.00000 0.00000 0.00001 0.00001 -0.03732 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10382 0.00000 0.00000 0.00000 0.00000 3.10382 D81 -3.13169 -0.00000 0.00000 -0.00001 -0.00001 -3.13170 D82 0.00349 -0.00000 0.00000 -0.00001 -0.00001 0.00349 D83 0.01034 -0.00000 0.00000 -0.00000 -0.00000 0.01034 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D87 -3.11070 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14128 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D91 0.01092 -0.00000 0.00000 -0.00000 -0.00000 0.01091 D92 -3.12720 -0.00000 0.00000 -0.00000 -0.00000 -3.12720 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09758 -0.00000 0.00000 -0.00002 -0.00002 -3.09759 D102 0.02926 -0.00000 0.00000 -0.00001 -0.00001 0.02925 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12599 0.00000 0.00000 0.00000 0.00000 3.12599 D105 -0.03523 0.00000 0.00000 0.00001 0.00001 -0.03522 D106 3.09469 0.00000 0.00000 0.00002 0.00002 3.09471 D107 -3.13087 -0.00000 0.00000 -0.00001 -0.00001 -3.13088 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13149 0.00000 0.00000 0.00001 0.00001 3.13150 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.00998 0.00000 0.00000 0.00001 0.00001 -0.00998 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032983 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.162350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996604 7.964210 6.678070 2 9 0 -2.064524 10.761967 2.811281 3 9 0 2.430466 9.545403 0.021093 4 8 0 1.047738 8.400444 4.457222 5 7 0 1.087394 11.117553 5.117375 6 7 0 2.049585 10.817580 6.013570 7 7 0 2.793516 12.358547 4.529275 8 7 0 -0.521912 7.364236 6.469120 9 7 0 3.798175 4.338398 11.941167 10 6 0 3.046392 11.589757 5.619633 11 6 0 1.552119 12.026722 4.237126 12 6 0 -0.157253 10.397019 5.118774 13 6 0 -0.093682 9.162094 4.176110 14 6 0 -1.385509 8.298452 4.350491 15 6 0 -1.352534 7.072058 3.431571 16 6 0 -1.510930 7.858095 5.780421 17 6 0 -2.201478 7.297744 8.045614 18 6 0 -0.884122 7.047833 7.757930 19 6 0 3.018644 4.796817 11.243277 20 6 0 0.117013 6.480432 8.667591 21 6 0 -0.083226 6.467865 10.055191 22 6 0 0.863094 5.914837 10.902990 23 6 0 2.039912 5.367876 10.371676 24 6 0 2.255352 5.386344 8.987066 25 6 0 1.300388 5.938531 8.147042 26 6 0 0.035949 9.647084 2.741287 27 6 0 1.181485 9.353357 2.002423 28 6 0 1.318858 9.842150 0.710651 29 6 0 0.345202 10.629701 0.111110 30 6 0 -0.802743 10.930428 0.838276 31 6 0 -0.936883 10.438502 2.127299 32 1 0 3.991267 11.603135 6.144857 33 1 0 0.956703 12.408324 3.419604 34 1 0 0.911089 8.008679 5.339390 35 1 0 -2.250453 8.919652 4.100423 36 1 0 -2.739385 7.103194 8.962645 37 1 0 -0.977536 6.914616 10.479307 38 1 0 0.707125 5.910141 11.977013 39 1 0 3.169560 4.965440 8.580881 40 1 0 1.459049 5.950536 7.073990 41 1 0 1.964643 8.754344 2.450437 42 1 0 0.489872 10.996392 -0.899391 43 1 0 -1.596288 11.541315 0.420625 44 1 0 -0.967580 11.065458 4.822301 45 1 0 -0.325947 10.072560 6.147371 46 1 0 -0.458828 6.479315 3.637590 47 1 0 -2.235427 6.446314 3.587744 48 1 0 -1.327104 7.381563 2.383447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862949 0.000000 3 F 8.733190 5.428638 0.000000 4 O 4.634563 4.239350 4.785615 0.000000 5 N 5.390582 3.921619 5.499781 2.796437 0.000000 6 N 5.835007 5.213793 6.137857 3.044415 1.348688 7 N 7.579776 5.394546 5.326283 4.326605 2.190155 8 N 2.554943 5.225324 7.419641 2.754135 4.301682 9 N 9.328222 12.609056 13.079438 8.948438 9.993468 10 C 7.126197 5.890122 5.991861 3.939230 2.076756 11 C 6.569102 4.088122 4.970249 3.667797 1.348109 12 C 4.051158 3.015858 5.779956 2.424039 1.438164 13 C 4.015182 2.882112 4.876722 1.400705 2.470778 14 C 2.850434 2.983142 5.904256 2.437722 3.827622 15 C 3.746820 3.808821 5.662145 2.928802 5.016096 16 C 1.739041 4.189837 7.179935 2.931174 4.220780 17 C 1.716560 6.278363 9.534140 4.964868 5.829426 18 C 2.543310 6.297419 8.779693 4.056638 5.236605 19 C 8.188816 11.511741 12.199691 7.932285 9.011554 20 C 3.981759 7.575422 9.460869 4.720159 5.920183 21 C 4.704441 8.650959 10.792267 6.029196 6.882730 22 C 6.078417 9.876303 11.578141 6.910879 7.784080 23 C 6.763887 10.153925 11.168654 6.720241 7.846895 24 C 6.289666 9.257374 9.885197 5.573384 7.013229 25 C 4.972464 7.940939 8.962012 4.442929 6.003875 26 C 5.246590 2.379044 3.625397 2.349949 2.985567 27 C 6.422448 3.629740 2.350001 2.636659 3.581085 28 C 7.599998 4.087295 1.341351 4.023533 4.593414 29 C 7.835654 3.621491 2.352048 4.934758 5.084441 30 C 6.907581 2.348025 3.611055 4.787679 4.681701 31 C 5.574414 1.357952 4.070967 3.677084 3.674148 32 H 7.896609 6.963684 6.646115 4.665801 3.118331 33 H 6.782064 3.494046 4.681684 4.141019 2.136726 34 H 4.130872 4.777678 5.740585 0.974871 3.121774 35 H 2.848487 2.256232 6.240472 3.357819 4.123855 36 H 2.454953 7.188974 10.613345 6.026939 6.748734 37 H 4.430314 8.647674 11.309720 6.524947 7.118913 38 H 6.783480 10.734659 12.614637 7.928738 8.620694 39 H 7.115820 9.709977 9.736134 5.771130 7.360692 40 H 4.905556 7.330492 7.975592 3.608143 5.537556 41 H 6.565910 4.516076 2.597013 2.234535 3.669725 42 H 8.875109 4.510984 2.592019 5.978584 6.047577 43 H 7.342492 2.557707 4.511988 5.757609 5.425973 44 H 4.144702 2.310756 6.075267 3.361114 2.076704 45 H 3.443717 3.824582 6.738471 2.745831 2.037261 46 H 4.229626 4.647812 5.552294 2.575320 5.108211 47 H 3.526119 4.388276 6.640475 3.918392 5.933076 48 H 4.644405 3.486254 4.937839 3.313388 5.221282 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329631 6.300651 0.000000 9 N 8.953981 10.966689 7.600141 0.000000 10 C 1.321011 1.357889 5.595485 9.649310 0.000000 11 C 2.205732 1.317773 5.569756 11.113386 2.082094 12 C 2.418194 3.591954 3.339788 9.944714 3.454971 13 C 3.272688 4.321800 2.945092 9.935326 4.223432 14 C 4.572932 5.829287 2.471264 10.008545 5.664376 15 C 5.680675 6.807470 3.162595 10.315810 6.674412 16 C 4.635749 6.351983 1.302443 8.861695 5.892396 17 C 5.881325 7.932612 2.304495 7.741376 7.200479 18 C 5.085314 7.221698 1.375623 6.838451 6.375761 19 C 8.033586 10.114755 6.474547 1.142307 8.818740 20 C 5.439624 7.670825 2.454101 5.371737 6.631479 21 C 6.309010 8.573886 3.722343 4.812152 7.463409 22 C 7.025032 9.266723 4.866025 3.489652 8.055145 23 C 6.977998 9.141720 5.077237 2.571889 7.893461 24 C 6.195348 8.292956 4.238550 3.493595 7.102653 25 C 5.377557 7.518927 2.858118 4.816092 6.432160 26 C 4.016544 4.260646 4.406738 11.268286 4.595826 27 C 4.357390 4.244383 5.177794 11.435712 4.643659 28 C 5.441174 4.805077 6.533640 12.750011 5.489682 29 C 6.146483 5.338852 7.199961 13.836682 6.209828 30 C 5.910345 5.347530 6.671056 13.707570 6.173486 31 C 4.915872 4.834453 5.336171 12.487756 5.421094 32 H 2.098681 2.148339 6.200177 9.295746 1.081124 33 H 3.233190 2.146563 6.076897 12.075376 3.142766 34 H 3.104935 4.808448 1.935222 8.086388 4.178777 35 H 5.074700 6.119765 3.319322 10.911052 6.123236 36 H 6.740025 8.825333 3.347088 7.697751 8.048615 37 H 6.658783 8.902814 4.060955 5.619729 7.852730 38 H 7.838865 10.069943 5.827676 3.467889 8.840050 39 H 6.487910 8.438895 4.882696 3.475609 7.257117 40 H 5.016108 7.022747 2.507712 5.635593 6.036193 41 H 4.118261 4.242509 4.925969 10.627152 4.387887 42 H 7.088985 6.052492 8.277150 14.837576 7.027485 43 H 6.715446 6.067887 7.428766 14.618657 6.970402 44 H 3.253282 3.987955 4.075497 10.892383 4.125845 45 H 2.493213 4.192257 2.734400 9.135484 3.735380 46 H 5.545986 6.777773 2.967259 9.573661 6.506280 47 H 6.584370 7.818648 3.475779 10.517953 7.647300 48 H 6.032084 6.808411 4.164295 11.264073 6.878173 11 12 13 14 15 11 C 0.000000 12 C 2.520950 0.000000 13 C 3.304313 1.554895 0.000000 14 C 4.747895 2.550070 1.563682 0.000000 15 C 5.799537 3.915446 2.550940 1.532822 0.000000 16 C 5.398285 2.952347 2.506555 1.501448 2.481943 17 C 7.138439 4.727658 4.784524 3.914225 4.696918 18 C 6.566633 4.325567 4.233713 3.664162 4.351711 19 C 10.173907 8.885838 8.870573 8.897669 9.236162 20 C 7.242230 5.292350 5.235371 4.919362 5.470421 21 C 8.211281 6.309670 6.467037 6.131117 6.771155 22 C 9.069930 7.388383 7.530671 7.326191 7.878469 23 C 9.067022 7.596893 7.571879 7.521732 7.910625 24 C 8.194577 6.774304 6.551301 6.575262 6.835350 25 C 7.239951 5.583300 5.301235 5.215081 5.527979 26 C 3.193584 2.500435 1.520111 2.535525 3.005850 27 C 3.504018 3.548675 2.527360 3.635342 3.697032 28 C 4.154852 4.681702 3.803571 4.790098 4.713083 29 C 4.520213 5.038185 4.344044 5.138330 5.154085 30 C 4.277781 4.361634 3.843294 4.427479 4.681289 31 C 3.628904 3.091678 2.556919 3.118279 3.634121 32 H 3.125429 4.440470 5.149899 6.561280 7.513241 33 H 1.080963 2.858921 3.494799 4.821157 5.814504 34 H 4.215517 2.625679 1.921758 2.517191 3.105000 35 H 4.912446 2.757016 2.171673 1.093870 2.160376 36 H 8.061555 5.682608 5.843777 4.953139 5.702378 37 H 8.455626 6.444789 6.750011 6.296334 7.059462 38 H 9.901133 8.241035 8.489439 8.261173 8.866613 39 H 8.446658 7.249546 6.903815 7.053639 7.169559 40 H 6.706452 5.119229 4.595953 4.584939 4.736035 41 H 3.751119 3.784289 2.716783 3.878345 3.846605 42 H 5.345442 6.082461 5.428250 6.193318 6.127976 43 H 4.971294 5.045081 4.692780 5.099454 5.394392 44 H 2.759590 1.091484 2.191815 2.837885 4.246123 45 H 3.315859 1.091670 2.183750 2.738413 4.175220 46 H 5.931027 4.199197 2.760550 2.162458 1.092016 47 H 6.775556 4.719209 3.508376 2.175904 1.093365 48 H 5.770923 4.235982 2.811629 2.171027 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433506 0.000000 18 C 2.227096 1.371366 0.000000 19 C 7.728600 6.612818 5.696165 0.000000 20 C 3.589416 2.535795 1.466867 4.229442 0.000000 21 C 4.716433 3.035472 2.501041 3.718272 1.402030 22 C 5.971009 4.412327 3.771981 2.451970 2.423539 23 C 6.315797 5.208104 4.266602 1.429585 2.799862 24 C 5.529647 4.939951 3.758672 2.453701 2.423135 25 C 4.145977 3.757768 2.480734 3.720562 1.401786 26 C 3.850929 6.217827 5.724452 10.232565 6.719772 27 C 4.874236 7.224275 6.535139 10.465687 7.335617 28 C 6.135694 8.524579 7.894648 11.801732 8.721151 29 C 6.577851 8.974624 8.533164 12.848929 9.512196 30 C 5.862214 8.191372 7.934909 12.668395 9.052436 31 C 4.509250 6.818359 6.572932 11.426980 7.717023 32 H 6.665756 7.778133 6.864561 8.559547 6.900443 33 H 5.689223 7.582355 7.137547 11.108398 7.961555 34 H 2.466446 4.185349 3.161541 7.043701 3.747401 35 H 2.120423 4.265855 4.329888 9.786803 5.693305 36 H 3.493641 1.080805 2.212782 6.608748 2.938350 37 H 4.822259 2.750942 2.726236 4.586740 2.160756 38 H 6.863821 5.083435 4.650491 2.668516 3.409653 39 H 6.173897 5.879983 4.630976 2.671996 3.408924 40 H 3.759371 4.019761 2.676244 4.598518 2.149748 41 H 4.896087 7.126307 6.260761 9.699844 6.872948 42 H 7.646699 10.046715 9.613958 13.866283 10.585843 43 H 6.503907 8.747263 8.633343 13.561550 9.826515 44 H 3.391224 5.109591 4.976565 9.819103 6.081534 45 H 2.538245 3.849746 3.471949 8.061514 4.410341 46 H 2.756751 4.810128 4.181063 8.530539 5.062856 47 H 2.706632 4.538578 4.424738 9.430445 5.598213 48 H 3.435158 5.729895 5.403025 10.201129 6.510605 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789180 2.426613 1.401392 0.000000 25 C 2.415702 2.790526 2.412786 1.386545 0.000000 26 C 7.975891 9.012615 8.974983 7.879683 6.676403 27 C 8.647118 9.546983 9.309423 8.104050 7.030756 28 C 10.033547 10.932304 10.671197 9.446178 8.398720 29 C 10.788382 11.788249 11.654959 10.484468 9.353912 30 C 10.265656 11.367921 11.397736 10.319476 9.097266 31 C 8.907647 10.035747 10.126318 9.097861 7.841711 32 H 7.633034 8.048728 7.781532 7.052662 6.583108 33 H 8.966690 9.908340 9.953520 9.054906 8.020288 34 H 5.059797 5.944755 5.794133 4.689266 3.509982 35 H 6.794660 8.062134 8.387548 7.527670 6.153916 36 H 2.941510 4.260867 5.276208 5.281625 4.282688 37 H 1.085934 2.137051 3.392489 3.874786 3.403108 38 H 2.151536 1.085299 2.155801 3.407514 3.875750 39 H 3.874466 3.407833 2.155228 1.085322 2.151493 40 H 3.396145 3.875265 3.398769 2.147620 1.084785 41 H 8.200856 8.984534 8.615095 7.359039 6.389159 42 H 11.867555 12.855259 12.693296 11.503547 10.396001 43 H 10.993367 12.148489 12.262003 11.229546 9.973938 44 H 7.021616 8.176493 8.503118 7.744991 6.517895 45 H 5.322011 6.427782 6.751006 6.057028 4.871739 46 H 6.428593 7.406223 7.268212 6.097397 4.870570 47 H 6.816180 7.962168 8.090938 7.102345 5.791980 48 H 7.825454 8.918008 8.899637 7.773202 6.496544 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387850 1.391756 0.000000 31 C 1.396326 2.383405 2.729633 2.396939 1.386205 32 H 5.572698 5.487817 6.306619 7.116704 7.182957 33 H 2.988703 3.375166 3.748977 3.805728 3.455876 34 H 3.193804 3.607856 4.995310 5.875790 5.633282 35 H 2.757543 4.045726 5.008147 5.057303 4.096423 36 H 7.271805 8.299467 9.595135 10.015019 9.187147 37 H 8.268645 9.081101 10.453254 11.092836 10.445419 38 H 9.985682 10.562822 11.948465 12.775167 12.310745 39 H 8.114072 8.153672 9.441818 10.573451 10.550270 40 H 5.870433 6.113675 7.460321 8.462679 8.294525 41 H 2.145096 1.082991 2.151096 3.407639 3.872057 42 H 3.909119 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.710991 3.937191 4.861064 4.910051 3.989719 45 H 3.451580 4.468803 5.684751 6.098959 5.399052 46 H 3.329102 3.691141 4.799562 5.505291 5.269425 47 H 4.015043 4.758092 5.695815 6.020578 5.451554 48 H 2.668061 3.213436 3.981689 4.302386 3.906015 31 32 33 34 35 31 C 0.000000 32 H 6.464040 0.000000 33 H 3.022568 4.157393 0.000000 34 H 4.431318 4.801707 4.800473 0.000000 35 H 2.815242 7.095058 4.787504 3.515716 0.000000 36 H 7.816345 8.572693 8.516501 5.222436 5.213423 37 H 9.065068 8.090653 9.152132 5.584140 6.806662 38 H 10.964747 8.786911 10.747926 6.964445 8.935608 39 H 9.405637 7.118175 9.323735 4.986908 8.067641 40 H 7.095920 6.263169 7.437063 2.746824 5.605190 41 H 3.370410 5.086409 3.912390 3.164182 4.529549 42 H 3.392303 7.889825 4.567844 6.930097 6.067979 43 H 2.136293 7.999464 4.032783 6.554442 4.565299 44 H 2.767137 5.160272 2.733809 3.625007 2.602182 45 H 4.082663 4.580502 3.813358 2.538246 3.036925 46 H 4.264350 7.234864 6.099540 2.666786 3.062577 47 H 4.444849 8.479584 6.764875 3.925533 2.525959 48 H 3.092372 7.762406 5.617626 3.760370 2.483203 36 37 38 39 40 36 H 0.000000 37 H 2.332367 0.000000 38 H 4.731619 2.467828 0.000000 39 H 6.295344 4.960012 4.299972 0.000000 40 H 4.745786 4.296811 4.960510 2.483341 0.000000 41 H 8.201404 8.746643 10.021302 7.306844 5.430857 42 H 11.083540 12.177395 13.846260 11.551133 9.485503 43 H 9.693797 11.089016 13.060089 11.512828 9.211903 44 H 5.998440 7.016502 8.976181 8.273637 6.092705 45 H 4.750535 5.400263 7.237243 6.650053 4.586492 46 H 5.826352 6.875146 8.439750 6.316102 3.970731 47 H 5.438293 7.021056 8.906510 7.505883 5.103808 48 H 6.734826 8.116846 9.916636 8.029061 5.640184 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423224 5.904802 4.471740 0.000000 45 H 4.544427 7.153732 6.047035 1.775768 0.000000 46 H 3.529632 6.472110 6.104631 4.763934 4.384981 47 H 4.925552 6.947291 6.033090 4.946520 4.831921 48 H 3.567158 5.210126 4.607458 4.432645 4.734016 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772238 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344548 0.0740543 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9023645303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8480169755 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000211 -0.000319 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156619 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004606 -0.000001129 -0.000030721 2 9 0.000001473 -0.000000283 -0.000004857 3 9 0.000007130 -0.000000478 -0.000003987 4 8 0.000002063 0.000002387 -0.000015611 5 7 -0.000002632 0.000015255 0.000010149 6 7 0.000000832 -0.000000020 -0.000007409 7 7 0.000006025 0.000003224 0.000000392 8 7 -0.000005742 0.000011893 0.000003763 9 7 0.035468715 -0.020852519 0.031749691 10 6 -0.000003137 0.000000706 -0.000001188 11 6 -0.000001766 -0.000008137 0.000000589 12 6 -0.000006783 -0.000011673 0.000001343 13 6 -0.000001956 -0.000019088 -0.000000425 14 6 0.000000522 -0.000012400 -0.000002083 15 6 -0.000003776 0.000002353 -0.000001418 16 6 -0.000022992 0.000016424 0.000002465 17 6 0.000030875 0.000000849 -0.000002597 18 6 -0.000042696 0.000001494 -0.000010056 19 6 -0.034512326 0.020295479 -0.030895528 20 6 0.000091849 -0.000048973 0.000084799 21 6 -0.000080821 0.000048766 -0.000153182 22 6 0.000460619 -0.000214287 -0.000206757 23 6 -0.001132335 0.000664453 -0.001017240 24 6 -0.000086280 -0.000006670 0.000546525 25 6 -0.000141932 0.000083328 -0.000051586 26 6 0.000012312 0.000021997 0.000010800 27 6 -0.000006339 -0.000009698 -0.000005560 28 6 -0.000006359 0.000001678 0.000003940 29 6 0.000001273 -0.000001750 -0.000001193 30 6 -0.000000807 -0.000000445 -0.000000205 31 6 0.000000575 0.000004115 0.000002916 32 1 -0.000001102 0.000001368 0.000001285 33 1 -0.000002247 0.000002947 0.000003100 34 1 -0.000004318 -0.000001910 0.000016194 35 1 0.000006077 0.000005056 -0.000002824 36 1 0.000002928 -0.000001629 -0.000004080 37 1 -0.000014262 0.000005358 -0.000014293 38 1 -0.000011964 0.000000878 0.000018077 39 1 0.000014973 -0.000003489 -0.000013656 40 1 -0.000015062 0.000005630 -0.000006575 41 1 0.000000337 0.000001293 0.000002134 42 1 0.000001044 0.000000905 0.000000126 43 1 0.000000393 0.000000166 -0.000000231 44 1 -0.000000841 -0.000001881 -0.000001436 45 1 -0.000000542 -0.000000189 -0.000000940 46 1 0.000000452 -0.000000844 0.000001366 47 1 0.000000754 0.000001115 -0.000000219 48 1 0.000002403 -0.000001627 -0.000003798 ------------------------------------------------------------------- Cartesian Forces: Max 0.035468715 RMS 0.006044911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970307 RMS 0.003224495 Search for a local minimum. Step number 94 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313745 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89661 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04243 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05213 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86074 -0.00001 0.00000 -0.00001 -0.00001 1.86074 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A25 1.89899 -0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91474 -0.00001 0.00000 -0.00001 -0.00001 1.91473 A29 1.89030 0.00000 0.00000 0.00000 0.00000 1.89031 A30 1.91567 0.00000 0.00000 0.00000 0.00000 1.91568 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89465 0.00000 0.00000 0.00000 0.00000 1.89465 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11217 -0.00001 0.00000 -0.00001 -0.00001 2.11216 A44 2.24372 -0.00001 0.00000 -0.00001 -0.00001 2.24371 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20933 0.00001 0.00000 0.00001 0.00001 2.20934 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08914 A50 2.07673 -0.00009 0.00000 -0.00009 -0.00009 2.07665 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09493 -0.00001 0.00000 -0.00000 -0.00000 2.09493 A53 2.08020 0.00003 0.00000 0.00003 0.00003 2.08023 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09782 0.00003 0.00000 0.00003 0.00003 2.09785 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08447 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14475 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13973 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10420 -0.00000 0.00000 -0.00000 -0.00000 -3.10420 D5 1.19131 -0.00000 0.00000 -0.00000 -0.00000 1.19131 D6 -0.92673 -0.00000 0.00000 -0.00000 -0.00000 -0.92673 D7 -3.03033 -0.00000 0.00000 -0.00000 -0.00000 -3.03033 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04843 -0.00000 0.00000 -0.00000 -0.00000 3.04843 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12932 0.00000 0.00000 0.00000 0.00000 3.12932 D12 -3.03862 0.00000 0.00000 0.00000 0.00000 -3.03862 D13 0.10578 0.00000 0.00000 0.00000 0.00000 0.10578 D14 -1.58837 0.00000 0.00000 0.00000 0.00000 -1.58836 D15 2.55461 0.00001 0.00000 0.00001 0.00001 2.55462 D16 0.50236 0.00000 0.00000 0.00000 0.00000 0.50236 D17 1.42442 0.00000 0.00000 0.00000 0.00000 1.42442 D18 -0.71579 0.00000 0.00000 0.00000 0.00000 -0.71579 D19 -2.76804 0.00000 0.00000 0.00000 0.00000 -2.76804 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D26 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00707 D27 3.13175 0.00000 0.00000 0.00000 0.00000 3.13176 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D30 0.88128 0.00001 0.00000 0.00001 0.00001 0.88129 D31 3.00772 0.00000 0.00000 0.00000 0.00000 3.00773 D32 -1.16144 0.00001 0.00000 0.00001 0.00001 -1.16143 D33 3.01124 0.00000 0.00000 0.00000 0.00000 3.01125 D34 -1.14550 -0.00000 0.00000 -0.00000 -0.00000 -1.14551 D35 0.96852 0.00000 0.00000 0.00000 0.00000 0.96852 D36 -1.17282 0.00000 0.00000 0.00000 0.00000 -1.17281 D37 0.95362 -0.00000 0.00000 -0.00000 -0.00000 0.95362 D38 3.06765 0.00000 0.00000 0.00000 0.00000 3.06765 D39 -1.02042 0.00000 0.00000 0.00000 0.00000 -1.02042 D40 1.09899 0.00000 0.00000 0.00000 0.00000 1.09899 D41 -3.11896 0.00000 0.00000 0.00000 0.00000 -3.11896 D42 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D43 -1.02298 0.00000 0.00000 0.00000 0.00000 -1.02298 D44 1.04226 0.00000 0.00000 0.00000 0.00000 1.04226 D45 1.04583 0.00000 0.00000 0.00000 0.00000 1.04583 D46 -3.11795 0.00000 0.00000 0.00000 0.00000 -3.11795 D47 -1.05271 0.00000 0.00000 0.00000 0.00000 -1.05271 D48 -0.04974 0.00001 0.00000 0.00001 0.00001 -0.04974 D49 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D50 2.02639 0.00001 0.00000 0.00001 0.00001 2.02640 D51 -1.06798 0.00000 0.00000 0.00000 0.00000 -1.06798 D52 -2.15237 0.00001 0.00000 0.00001 0.00001 -2.15236 D53 1.03645 0.00001 0.00000 0.00001 0.00001 1.03645 D54 0.99794 -0.00000 0.00000 -0.00000 -0.00000 0.99794 D55 3.09718 -0.00000 0.00000 -0.00000 -0.00000 3.09718 D56 -1.08705 -0.00000 0.00000 -0.00000 -0.00000 -1.08705 D57 -1.12092 0.00001 0.00000 0.00001 0.00001 -1.12092 D58 0.97832 0.00000 0.00000 0.00000 0.00000 0.97833 D59 3.07727 0.00000 0.00000 0.00000 0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 -0.00000 0.00000 -0.00000 -0.00000 -1.10022 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.33445 0.00001 0.00000 0.00001 0.00001 2.33446 D64 -0.80413 0.00001 0.00000 0.00001 0.00001 -0.80412 D65 -1.81709 0.00001 0.00000 0.00001 0.00001 -1.81707 D66 1.32753 0.00001 0.00000 0.00001 0.00001 1.32754 D67 0.27190 0.00001 0.00000 0.00001 0.00001 0.27191 D68 -2.86667 0.00001 0.00000 0.00001 0.00001 -2.86666 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01437 D70 3.14159 -0.00001 0.00000 -0.00000 -0.00000 3.14158 D71 3.09555 0.00000 0.00000 0.00000 0.00000 3.09555 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84505 0.00001 0.00000 0.00001 0.00001 2.84506 D74 -0.29608 0.00001 0.00000 0.00001 0.00001 -0.29608 D75 -0.31159 0.00001 0.00000 0.00001 0.00001 -0.31158 D76 2.83046 0.00001 0.00000 0.00001 0.00001 2.83047 D77 3.12833 0.00000 0.00000 0.00000 0.00000 3.12833 D78 -0.03732 0.00000 0.00000 0.00000 0.00000 -0.03731 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10382 0.00000 0.00000 0.00000 0.00000 3.10383 D81 -3.13170 -0.00000 0.00000 -0.00000 -0.00000 -3.13170 D82 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D83 0.01034 -0.00000 0.00000 -0.00000 -0.00000 0.01034 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13728 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11070 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D91 0.01091 -0.00000 0.00000 -0.00000 -0.00000 0.01091 D92 -3.12720 -0.00000 0.00000 -0.00000 -0.00000 -3.12720 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09759 -0.00000 0.00000 -0.00000 -0.00000 -3.09760 D102 0.02925 -0.00000 0.00000 -0.00000 -0.00000 0.02924 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12599 0.00000 0.00000 0.00000 0.00000 3.12599 D105 -0.03522 0.00000 0.00000 0.00000 0.00000 -0.03522 D106 3.09471 0.00000 0.00000 0.00000 0.00000 3.09471 D107 -3.13088 -0.00000 0.00000 -0.00000 -0.00000 -3.13088 D108 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00137 D123 -0.00998 0.00000 0.00000 0.00000 0.00000 -0.00998 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-7.034793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997164 7.964653 6.677447 2 9 0 -2.064589 10.762379 2.810700 3 9 0 2.430548 9.545443 0.020906 4 8 0 1.047358 8.400611 4.456919 5 7 0 1.087155 11.117724 5.117070 6 7 0 2.049259 10.817688 6.013335 7 7 0 2.793409 12.358603 4.529097 8 7 0 -0.522495 7.364544 6.468686 9 7 0 3.815664 4.327611 11.957680 10 6 0 3.046149 11.589796 5.619472 11 6 0 1.552009 12.026861 4.236856 12 6 0 -0.157544 10.397273 5.118370 13 6 0 -0.093983 9.162344 4.175712 14 6 0 -1.385881 8.298794 4.349987 15 6 0 -1.352916 7.072396 3.431073 16 6 0 -1.511440 7.858456 5.779910 17 6 0 -2.202155 7.298142 8.045054 18 6 0 -0.884798 7.048157 7.757477 19 6 0 3.018140 4.796675 11.243574 20 6 0 0.116268 6.480699 8.667230 21 6 0 -0.084012 6.468116 10.054750 22 6 0 0.862329 5.914997 10.902591 23 6 0 2.039006 5.368056 10.371468 24 6 0 2.254491 5.386524 8.987069 25 6 0 1.299617 5.938759 8.146853 26 6 0 0.035804 9.647327 2.740899 27 6 0 1.181379 9.353507 2.002132 28 6 0 1.318901 9.842282 0.710370 29 6 0 0.345360 10.629908 0.110741 30 6 0 -0.802623 10.930729 0.837808 31 6 0 -0.936914 10.438820 2.126822 32 1 0 3.990985 11.603109 6.144769 33 1 0 0.956679 12.408502 3.419290 34 1 0 0.910598 8.008857 5.339085 35 1 0 -2.250762 8.920050 4.099846 36 1 0 -2.740136 7.103623 8.962046 37 1 0 -0.978326 6.914898 10.478838 38 1 0 0.706293 5.910300 11.976614 39 1 0 3.168725 4.965574 8.580964 40 1 0 1.458396 5.950737 7.073815 41 1 0 1.964450 8.754433 2.450217 42 1 0 0.490146 10.996582 -0.899749 43 1 0 -1.596084 11.541677 0.420086 44 1 0 -0.967799 11.065769 4.821830 45 1 0 -0.326346 10.072824 6.146952 46 1 0 -0.459267 6.479593 3.637167 47 1 0 -2.235864 6.446714 3.587179 48 1 0 -1.327380 7.381893 2.382948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862993 0.000000 3 F 8.733184 5.428640 0.000000 4 O 4.634540 4.239363 4.785611 0.000000 5 N 5.390575 3.921620 5.499788 2.796442 0.000000 6 N 5.835001 5.213796 6.137850 3.044420 1.348687 7 N 7.579772 5.394531 5.326287 4.326616 2.190159 8 N 2.554937 5.225342 7.419613 2.754102 4.301651 9 N 9.355404 12.635303 13.100798 8.972975 10.017203 10 C 7.126192 5.890116 5.991853 3.939238 2.076756 11 C 6.569094 4.088107 4.970262 3.667804 1.348108 12 C 4.051149 3.015869 5.779963 2.424039 1.438168 13 C 4.015172 2.882127 4.876724 1.400704 2.470781 14 C 2.850431 2.983169 5.904253 2.437714 3.827622 15 C 3.746815 3.808847 5.662137 2.928793 5.016095 16 C 1.739030 4.189863 7.179926 2.931158 4.220768 17 C 1.716574 6.278402 9.534111 4.964825 5.829396 18 C 2.543329 6.297456 8.779664 4.056604 5.236575 19 C 8.189596 11.512477 12.200178 7.932907 9.012126 20 C 3.981811 7.575478 9.460840 4.720139 5.920157 21 C 4.704493 8.650991 10.792173 6.029117 6.882672 22 C 6.078538 9.876369 11.578019 6.910803 7.784033 23 C 6.763957 10.153985 11.168617 6.720241 7.846871 24 C 6.289752 9.257526 9.885327 5.573522 7.013288 25 C 4.972497 7.941015 8.962042 4.442967 6.003865 26 C 5.246589 2.379047 3.625402 2.349950 2.985565 27 C 6.422438 3.629739 2.350005 2.636655 3.581086 28 C 7.599995 4.087294 1.341355 4.023529 4.593416 29 C 7.835667 3.621488 2.352050 4.934757 5.084443 30 C 6.907605 2.348021 3.611058 4.787681 4.681700 31 C 5.574435 1.357951 4.070971 3.677089 3.674146 32 H 7.896603 6.963678 6.646101 4.665809 3.118331 33 H 6.782054 3.494019 4.681711 4.141025 2.136724 34 H 4.130833 4.777693 5.740590 0.974880 3.121781 35 H 2.848496 2.256265 6.240476 3.357814 4.123859 36 H 2.454960 7.189014 10.613315 6.026894 6.748704 37 H 4.430380 8.647741 11.309666 6.524894 7.118884 38 H 6.783593 10.734731 12.614527 7.928669 8.620653 39 H 7.115901 9.710122 9.736258 5.771259 7.360737 40 H 4.905607 7.330585 7.975621 3.608183 5.537547 41 H 6.565885 4.516076 2.597017 2.234525 3.669727 42 H 8.875124 4.510981 2.592020 5.978582 6.047579 43 H 7.342526 2.557701 4.511991 5.757612 5.425972 44 H 4.144702 2.310766 6.075280 3.361114 2.076705 45 H 3.443702 3.824598 6.738474 2.745827 2.037267 46 H 4.229614 4.647834 5.552280 2.575310 5.108209 47 H 3.526113 4.388304 6.640469 3.918381 5.933073 48 H 4.644407 3.486278 4.937835 3.313385 5.221287 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329603 6.300623 0.000000 9 N 8.976443 10.987525 7.627034 0.000000 10 C 1.321011 1.357888 5.595457 9.669766 0.000000 11 C 2.205727 1.317775 5.569724 11.136144 2.082092 12 C 2.418200 3.591961 3.339759 9.970123 3.454976 13 C 3.272691 4.321804 2.945070 9.960875 4.223435 14 C 4.572935 5.829288 2.471264 10.035107 5.664378 15 C 5.680676 6.807470 3.162601 10.341717 6.674411 16 C 4.635744 6.351975 1.302449 8.888743 5.892390 17 C 5.881293 7.932584 2.304475 7.768323 7.200447 18 C 5.085280 7.221667 1.375626 6.865670 6.375727 19 C 8.034098 10.115210 6.475307 1.168766 8.819172 20 C 5.439585 7.670788 2.454139 5.398924 6.631433 21 C 6.308935 8.573811 3.722325 4.838428 7.463324 22 C 7.024956 9.266637 4.866049 3.514996 8.055046 23 C 6.977959 9.141672 5.077298 2.599060 7.893405 24 C 6.195381 8.292999 4.238686 3.518962 7.102676 25 C 5.377528 7.518907 2.858180 4.842386 6.432126 26 C 4.016538 4.260640 4.406721 11.293174 4.595818 27 C 4.357383 4.244384 5.177766 11.459146 4.643652 28 C 5.441165 4.805073 6.533616 12.772918 5.489670 29 C 6.146474 5.338839 7.199947 13.860445 6.209812 30 C 5.910337 5.347512 6.671052 13.732491 6.173470 31 C 4.915867 4.834439 5.336169 12.513179 5.421083 32 H 2.098681 2.148337 6.200150 9.314159 1.081124 33 H 3.233186 2.146564 6.076865 12.098707 3.142764 34 H 3.104946 4.808466 1.935173 8.111522 4.178794 35 H 5.074707 6.119768 3.319324 10.937897 6.123241 36 H 6.739990 8.825303 3.347067 7.723897 8.048580 37 H 6.658735 8.902771 4.060946 5.644765 7.852675 38 H 7.838795 10.069865 5.827694 3.489048 8.839958 39 H 6.487924 8.438920 4.882815 3.496818 7.257120 40 H 5.016069 7.022721 2.507780 5.660688 6.036147 41 H 4.118255 4.242518 4.925929 10.649677 4.387886 42 H 7.088975 6.052478 8.277136 14.860947 7.027468 43 H 6.715439 6.067865 7.428768 14.643970 6.970385 44 H 3.253286 3.987957 4.075475 10.918089 4.125847 45 H 2.493225 4.192268 2.734368 9.161239 3.735393 46 H 5.545984 6.777773 2.967261 9.598802 6.506278 47 H 6.584369 7.818646 3.475792 10.544045 7.647298 48 H 6.032088 6.808414 4.164301 11.289599 6.878175 11 12 13 14 15 11 C 0.000000 12 C 2.520951 0.000000 13 C 3.304313 1.554894 0.000000 14 C 4.747892 2.550066 1.563678 0.000000 15 C 5.799534 3.915443 2.550937 1.532822 0.000000 16 C 5.398272 2.952332 2.506544 1.501447 2.481947 17 C 7.138410 4.727635 4.784501 3.914222 4.696913 18 C 6.566604 4.325548 4.233700 3.664173 4.351724 19 C 10.174440 8.886495 8.871248 8.898414 9.236894 20 C 7.242201 5.292347 5.235376 4.919401 5.470462 21 C 8.211218 6.309638 6.466998 6.131115 6.771143 22 C 9.069871 7.388380 7.530651 7.326224 7.878481 23 C 9.066989 7.596900 7.571899 7.521788 7.910688 24 C 8.194636 6.774389 6.551435 6.575420 6.835542 25 C 7.239942 5.583312 5.301281 5.215156 5.528078 26 C 3.193579 2.500434 1.520112 2.535526 3.005853 27 C 3.504023 3.548676 2.527358 3.635335 3.697024 28 C 4.154856 4.681706 3.803571 4.790096 4.713078 29 C 4.520211 5.038192 4.344048 5.138335 5.154089 30 C 4.277771 4.361641 3.843300 4.427491 4.681300 31 C 3.628891 3.091683 2.556926 3.118292 3.634135 32 H 3.125428 4.440476 5.149901 6.561282 7.513240 33 H 1.080963 2.858917 3.494798 4.821150 5.814499 34 H 4.215527 2.625676 1.921758 2.517180 3.104990 35 H 4.912445 2.757017 2.171672 1.093869 2.160373 36 H 8.061525 5.682584 5.843753 4.953133 5.702370 37 H 8.455595 6.444784 6.749998 6.296355 7.059470 38 H 9.901081 8.241035 8.489424 8.261207 8.866628 39 H 8.446705 7.249620 6.903940 7.053790 7.169750 40 H 6.706443 5.119249 4.596009 4.585032 4.736155 41 H 3.751129 3.784286 2.716776 3.878331 3.846588 42 H 5.345441 6.082469 5.428254 6.193324 6.127979 43 H 4.971280 5.045090 4.692788 5.099470 5.394408 44 H 2.759588 1.091484 2.191815 2.837883 4.246122 45 H 3.315862 1.091669 2.183748 2.738408 4.175214 46 H 5.931023 4.199192 2.760546 2.162456 1.092016 47 H 6.775551 4.719203 3.508371 2.175901 1.093364 48 H 5.770926 4.235985 2.811632 2.171031 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227114 1.371358 0.000000 19 C 7.729374 6.613573 5.696926 0.000000 20 C 3.589466 2.535824 1.466899 4.230171 0.000000 21 C 4.716445 3.035515 2.501034 3.718920 1.401956 22 C 5.971069 4.412445 3.772035 2.452435 2.423523 23 C 6.315865 5.208155 4.266651 1.430297 2.799878 24 C 5.529787 4.939976 3.758730 2.454159 2.423120 25 C 4.146045 3.757751 2.480735 3.721204 1.401715 26 C 3.850924 6.217813 5.724443 10.233212 6.719778 27 C 4.874224 7.224246 6.535114 10.466262 7.335600 28 C 6.135686 8.524558 7.894628 11.802286 8.721136 29 C 6.577852 8.974621 8.533159 12.849526 9.512199 30 C 5.862223 8.191384 7.934919 12.669049 9.052457 31 C 4.509259 6.818370 6.572944 11.427660 7.717050 32 H 6.665751 7.778098 6.864523 8.559895 6.900387 33 H 5.689206 7.582329 7.137521 11.108958 7.961534 34 H 2.466418 4.185286 3.161489 7.044348 3.747370 35 H 2.120424 4.265867 4.329909 9.787564 5.693353 36 H 3.493630 1.080803 2.212768 6.609472 2.938366 37 H 4.822285 2.750988 2.726226 4.587311 2.160691 38 H 6.863876 5.083536 4.650528 2.668735 3.409620 39 H 6.174028 5.880002 4.631018 2.672207 3.408891 40 H 3.759456 4.019756 2.676244 4.599081 2.149683 41 H 4.896064 7.126260 6.260719 9.700373 6.872911 42 H 7.646701 10.046714 9.613953 13.866863 10.585844 43 H 6.503922 8.747288 8.633363 13.562227 9.826548 44 H 3.391212 5.109582 4.976557 9.819778 6.081544 45 H 2.538227 3.849717 3.471926 8.062189 4.410338 46 H 2.756752 4.810109 4.181064 8.531236 5.062883 47 H 2.706635 4.538581 4.424760 9.431202 5.598268 48 H 3.435163 5.729895 5.403039 10.201842 6.510643 21 22 23 24 25 21 C 0.000000 22 C 1.385762 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788975 2.426237 1.401191 0.000000 25 C 2.415516 2.790319 2.412739 1.386618 0.000000 26 C 7.975848 9.012583 8.974996 7.879825 6.676453 27 C 8.647043 9.546901 9.309410 8.104188 7.030795 28 C 10.033475 10.932219 10.671179 9.446314 8.398759 29 C 10.788336 11.788200 11.654957 10.484610 9.353960 30 C 10.265639 11.367915 11.397756 10.319622 9.097324 31 C 8.907636 10.035755 10.126348 9.098007 7.841772 32 H 7.632936 8.048602 7.781458 7.052660 6.583059 33 H 8.966636 9.908295 9.953496 9.054979 8.020288 34 H 5.059707 5.944677 5.794136 4.689399 3.510014 35 H 6.794680 8.062197 8.387611 7.527819 6.153987 36 H 2.941575 4.261021 5.276254 5.281605 4.282645 37 H 1.085938 2.137142 3.392423 3.874584 3.402943 38 H 2.151581 1.085309 2.155609 3.407146 3.875554 39 H 3.874271 3.407465 2.155031 1.085331 2.151536 40 H 3.395979 3.875061 3.398696 2.147706 1.084787 41 H 8.200754 8.984414 8.615063 7.359169 6.389185 42 H 11.867507 12.855204 12.693289 11.503687 10.396048 43 H 10.993368 12.148507 12.262033 11.229694 9.974001 44 H 7.021606 8.176520 8.503134 7.745075 6.517912 45 H 5.321986 6.427798 6.751019 6.057094 4.871740 46 H 6.428555 7.406198 7.268266 6.097600 4.870671 47 H 6.816187 7.962209 8.091019 7.102542 5.792087 48 H 7.825440 8.918011 8.899693 7.773397 6.496641 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387971 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572689 5.487807 6.306602 7.116684 7.182938 33 H 2.988698 3.375177 3.748992 3.805734 3.455866 34 H 3.193809 3.607860 4.995314 5.875796 5.633290 35 H 2.757545 4.045724 5.008149 5.057314 4.096441 36 H 7.271791 8.299437 9.595113 10.015017 9.187161 37 H 8.268635 9.081061 10.453220 11.092830 10.445440 38 H 9.985658 10.562749 11.948391 12.775129 12.310749 39 H 8.114208 8.153805 9.441949 10.573587 10.550410 40 H 5.870495 6.113718 7.460364 8.462735 8.294595 41 H 2.145094 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.710991 3.937195 4.861073 4.910063 3.989731 45 H 3.451579 4.468800 5.684752 6.098964 5.399060 46 H 3.329103 3.691130 4.799553 5.505290 5.269432 47 H 4.015045 4.758085 5.695812 6.020585 5.451569 48 H 2.668069 3.213433 3.981688 4.302393 3.906029 31 32 33 34 35 31 C 0.000000 32 H 6.464027 0.000000 33 H 3.022551 4.157391 0.000000 34 H 4.431326 4.801724 4.800480 0.000000 35 H 2.815259 7.095063 4.787498 3.515706 0.000000 36 H 7.816357 8.572655 8.516474 5.222371 5.213433 37 H 9.065093 8.090583 9.152112 5.584070 6.806708 38 H 10.964763 8.786791 10.747889 6.964372 8.935673 39 H 9.405777 7.118149 9.323798 4.987032 8.067785 40 H 7.095995 6.263103 7.437070 2.746858 5.605281 41 H 3.370409 5.086405 3.912407 3.164181 4.529539 42 H 3.392305 7.889802 4.567852 6.930103 6.067991 43 H 2.136293 7.999444 4.032768 6.554450 4.565322 44 H 2.767144 5.160275 2.733801 3.625002 2.602184 45 H 4.082669 4.580515 3.813356 2.538235 3.036924 46 H 4.264360 7.234862 6.099536 2.666778 3.062574 47 H 4.444865 8.479583 6.764868 3.925518 2.525953 48 H 3.092389 7.762407 5.617627 3.760369 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332434 0.000000 38 H 4.731756 2.467892 0.000000 39 H 6.295325 4.959820 4.299595 0.000000 40 H 4.745759 4.296673 4.960316 2.483399 0.000000 41 H 8.201355 8.746575 10.021193 7.306969 5.430881 42 H 11.083540 12.177389 13.846217 11.551267 9.485557 43 H 9.693826 11.089058 13.060118 11.512970 9.211980 44 H 5.998430 7.016522 8.976212 8.273712 6.092735 45 H 4.750505 5.400261 7.237259 6.650109 4.586500 46 H 5.826329 6.875127 8.439728 6.316305 3.970852 47 H 5.438291 7.021079 8.906551 7.506081 5.103938 48 H 6.734823 8.116856 9.916645 8.029257 5.640300 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956568 2.528132 0.000000 44 H 4.423224 5.904817 4.471754 0.000000 45 H 4.544419 7.153739 6.047045 1.775767 0.000000 46 H 3.529610 6.472108 6.104642 4.763931 4.384974 47 H 4.925534 6.947298 6.033112 4.946516 4.831911 48 H 3.567147 5.210132 4.607476 4.432650 4.734016 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343082 0.0740003 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0163054733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9619388727 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000531 -0.000245 0.000365 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245574 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003362 -0.000016856 0.000002363 2 9 -0.000001383 -0.000002165 0.000000109 3 9 -0.000000741 0.000001187 0.000001737 4 8 -0.000002563 -0.000007988 -0.000001410 5 7 -0.000009634 0.000012658 0.000009067 6 7 0.000001970 -0.000004780 -0.000002487 7 7 -0.000002491 -0.000000862 0.000000089 8 7 0.000002068 -0.000000997 -0.000000604 9 7 -0.009853985 0.005794809 -0.008820985 10 6 -0.000000268 0.000000238 0.000001140 11 6 0.000001947 -0.000002487 -0.000003576 12 6 -0.000000521 -0.000007728 -0.000000502 13 6 0.000002669 -0.000009613 -0.000002757 14 6 -0.000001061 -0.000008824 -0.000004698 15 6 -0.000005637 -0.000003251 0.000001699 16 6 0.000008833 0.000007882 0.000002962 17 6 -0.000004416 0.000013175 0.000004524 18 6 0.000010508 -0.000011371 -0.000002208 19 6 0.009588169 -0.005637212 0.008585061 20 6 -0.000026993 0.000014313 -0.000022356 21 6 0.000017519 -0.000023403 0.000041013 22 6 -0.000127753 0.000061737 0.000057582 23 6 0.000314036 -0.000185359 0.000282872 24 6 0.000024353 0.000002701 -0.000151469 25 6 0.000045359 -0.000010597 0.000015617 26 6 0.000009035 0.000021328 0.000007515 27 6 -0.000005005 -0.000011599 -0.000003950 28 6 0.000002347 -0.000000322 -0.000000930 29 6 -0.000000624 -0.000001129 -0.000000390 30 6 0.000000251 -0.000000910 -0.000000528 31 6 0.000003174 0.000003855 0.000001078 32 1 -0.000001337 0.000001338 0.000001367 33 1 -0.000002074 0.000003559 0.000002844 34 1 0.000004781 0.000008859 -0.000000369 35 1 0.000005517 0.000006478 -0.000002606 36 1 -0.000001711 -0.000000216 -0.000000090 37 1 0.000001838 -0.000005174 0.000003627 38 1 0.000001106 -0.000002842 -0.000005337 39 1 -0.000003263 0.000002844 0.000004388 40 1 0.000004054 -0.000003426 0.000001945 41 1 0.000001366 0.000001692 0.000000471 42 1 0.000001034 0.000000845 0.000000440 43 1 0.000000575 0.000000111 -0.000000081 44 1 -0.000001554 -0.000002264 -0.000001848 45 1 0.000000638 0.000002793 0.000001281 46 1 0.000000611 -0.000000703 0.000000150 47 1 0.000000488 -0.000000331 -0.000002129 48 1 0.000002131 0.000000009 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.009853985 RMS 0.001679481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439080 RMS 0.000895876 Search for a local minimum. Step number 95 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314003 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54755 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06711 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05213 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86074 0.00000 0.00000 0.00000 0.00000 1.86074 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91481 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89899 0.00000 0.00000 0.00001 0.00001 1.89899 A26 1.93043 -0.00000 0.00000 -0.00001 -0.00001 1.93042 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91473 0.00000 0.00000 0.00001 0.00001 1.91475 A29 1.89031 -0.00000 0.00000 -0.00001 -0.00001 1.89030 A30 1.91568 -0.00000 0.00000 -0.00001 -0.00001 1.91567 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89465 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11216 0.00000 0.00000 0.00000 0.00000 2.11216 A44 2.24371 0.00000 0.00000 0.00001 0.00001 2.24373 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20934 -0.00000 0.00000 -0.00001 -0.00001 2.20933 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08914 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07665 0.00002 0.00000 0.00008 0.00008 2.07673 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09493 0.00000 0.00000 0.00001 0.00001 2.09493 A53 2.08023 -0.00001 0.00000 -0.00003 -0.00003 2.08020 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07890 A65 2.09785 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08447 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14475 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 -3.13973 -0.00000 0.00000 -0.00001 -0.00001 -3.13974 D3 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D4 -3.10420 -0.00000 0.00000 -0.00001 -0.00001 -3.10420 D5 1.19131 -0.00001 0.00000 -0.00002 -0.00002 1.19129 D6 -0.92673 -0.00001 0.00000 -0.00002 -0.00002 -0.92676 D7 -3.03033 -0.00000 0.00000 -0.00001 -0.00001 -3.03034 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04843 -0.00000 0.00000 -0.00001 -0.00001 3.04842 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12932 0.00000 0.00000 0.00000 0.00000 3.12933 D12 -3.03862 0.00000 0.00000 0.00001 0.00001 -3.03861 D13 0.10578 0.00000 0.00000 0.00002 0.00002 0.10580 D14 -1.58836 0.00001 0.00000 0.00002 0.00002 -1.58834 D15 2.55462 0.00001 0.00000 0.00002 0.00002 2.55463 D16 0.50236 0.00001 0.00000 0.00002 0.00002 0.50238 D17 1.42442 0.00000 0.00000 0.00000 0.00000 1.42442 D18 -0.71579 0.00000 0.00000 0.00000 0.00000 -0.71579 D19 -2.76804 0.00000 0.00000 0.00000 0.00000 -2.76804 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D26 -0.00707 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D27 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D30 0.88129 0.00000 0.00000 0.00000 0.00000 0.88129 D31 3.00773 0.00000 0.00000 0.00001 0.00001 3.00773 D32 -1.16143 0.00000 0.00000 0.00000 0.00000 -1.16143 D33 3.01125 0.00000 0.00000 0.00000 0.00000 3.01125 D34 -1.14551 0.00000 0.00000 0.00001 0.00001 -1.14550 D35 0.96852 0.00000 0.00000 0.00000 0.00000 0.96852 D36 -1.17281 0.00000 0.00000 0.00001 0.00001 -1.17281 D37 0.95362 0.00000 0.00000 0.00001 0.00001 0.95363 D38 3.06765 0.00000 0.00000 0.00000 0.00000 3.06765 D39 -1.02042 0.00000 0.00000 0.00001 0.00001 -1.02041 D40 1.09899 0.00000 0.00000 0.00001 0.00001 1.09900 D41 -3.11896 0.00000 0.00000 0.00001 0.00001 -3.11894 D42 3.14080 0.00000 0.00000 0.00001 0.00001 3.14081 D43 -1.02298 0.00000 0.00000 0.00001 0.00001 -1.02297 D44 1.04226 0.00000 0.00000 0.00001 0.00001 1.04227 D45 1.04583 0.00000 0.00000 0.00001 0.00001 1.04584 D46 -3.11795 0.00000 0.00000 0.00001 0.00001 -3.11794 D47 -1.05271 0.00000 0.00000 0.00001 0.00001 -1.05270 D48 -0.04974 0.00001 0.00000 0.00003 0.00003 -0.04971 D49 3.13907 0.00000 0.00000 0.00001 0.00001 3.13908 D50 2.02640 0.00001 0.00000 0.00003 0.00003 2.02643 D51 -1.06798 0.00000 0.00000 0.00001 0.00001 -1.06797 D52 -2.15236 0.00001 0.00000 0.00003 0.00003 -2.15233 D53 1.03645 0.00000 0.00000 0.00001 0.00001 1.03646 D54 0.99794 0.00000 0.00000 0.00001 0.00001 0.99794 D55 3.09718 0.00000 0.00000 0.00001 0.00001 3.09719 D56 -1.08705 0.00000 0.00000 0.00001 0.00001 -1.08705 D57 -1.12092 -0.00000 0.00000 -0.00000 -0.00000 -1.12092 D58 0.97833 -0.00000 0.00000 -0.00000 -0.00000 0.97833 D59 3.07728 -0.00000 0.00000 -0.00000 -0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 0.00000 0.00000 0.00000 0.00000 -1.10022 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99873 D63 2.33446 0.00001 0.00000 0.00004 0.00004 2.33450 D64 -0.80412 0.00001 0.00000 0.00003 0.00003 -0.80409 D65 -1.81707 0.00001 0.00000 0.00005 0.00005 -1.81703 D66 1.32754 0.00001 0.00000 0.00003 0.00003 1.32757 D67 0.27191 0.00001 0.00000 0.00004 0.00004 0.27195 D68 -2.86666 0.00001 0.00000 0.00003 0.00003 -2.86663 D69 -0.01437 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D71 3.09555 0.00000 0.00000 0.00000 0.00000 3.09556 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84506 0.00001 0.00000 0.00004 0.00004 2.84510 D74 -0.29608 0.00001 0.00000 0.00005 0.00005 -0.29603 D75 -0.31158 0.00001 0.00000 0.00005 0.00005 -0.31153 D76 2.83047 0.00002 0.00000 0.00006 0.00006 2.83053 D77 3.12833 0.00000 0.00000 0.00001 0.00001 3.12834 D78 -0.03731 0.00000 0.00000 0.00001 0.00001 -0.03730 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10383 0.00000 0.00000 0.00000 0.00000 3.10383 D81 -3.13170 -0.00000 0.00000 -0.00001 -0.00001 -3.13171 D82 0.00348 -0.00000 0.00000 -0.00001 -0.00001 0.00348 D83 0.01034 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11070 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D91 0.01091 -0.00000 0.00000 -0.00000 -0.00000 0.01091 D92 -3.12720 -0.00000 0.00000 -0.00000 -0.00000 -3.12721 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09760 -0.00000 0.00000 -0.00001 -0.00001 -3.09761 D102 0.02924 -0.00000 0.00000 -0.00001 -0.00001 0.02923 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12599 0.00000 0.00000 0.00000 0.00000 3.12599 D105 -0.03522 0.00000 0.00000 0.00001 0.00001 -0.03521 D106 3.09471 0.00000 0.00000 0.00001 0.00001 3.09473 D107 -3.13088 -0.00000 0.00000 -0.00001 -0.00001 -3.13089 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13150 0.00000 0.00000 0.00001 0.00001 3.13151 D122 0.00137 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00998 0.00000 0.00000 0.00001 0.00001 -0.00997 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032986 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.159959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996637 7.964139 6.678031 2 9 0 -2.064486 10.762051 2.811344 3 9 0 2.430385 9.545329 0.021033 4 8 0 1.047737 8.400414 4.457200 5 7 0 1.087439 11.117514 5.117395 6 7 0 2.049650 10.817495 6.013552 7 7 0 2.793569 12.358489 4.529280 8 7 0 -0.521923 7.364244 6.469115 9 7 0 3.798209 4.338552 11.941206 10 6 0 3.046462 11.589663 5.619608 11 6 0 1.552157 12.026698 4.237157 12 6 0 -0.157216 10.396994 5.118800 13 6 0 -0.093674 9.162086 4.176111 14 6 0 -1.385512 8.298461 4.350483 15 6 0 -1.352555 7.072074 3.431552 16 6 0 -1.510942 7.858088 5.780408 17 6 0 -2.201515 7.297672 8.045577 18 6 0 -0.884146 7.047805 7.757913 19 6 0 3.018665 4.796936 11.243307 20 6 0 0.116994 6.480431 8.667586 21 6 0 -0.083296 6.467783 10.055178 22 6 0 0.863036 5.914792 10.902987 23 6 0 2.039919 5.367951 10.371694 24 6 0 2.255409 5.386499 8.987093 25 6 0 1.300432 5.938646 8.147058 26 6 0 0.035949 9.647097 2.741294 27 6 0 1.181452 9.353327 2.002398 28 6 0 1.318809 9.842118 0.710623 29 6 0 0.345167 10.629710 0.111111 30 6 0 -0.802746 10.930479 0.838310 31 6 0 -0.936871 10.438554 2.127334 32 1 0 3.991352 11.603007 6.144806 33 1 0 0.956724 12.408338 3.419666 34 1 0 0.911092 8.008652 5.339370 35 1 0 -2.250446 8.919676 4.100418 36 1 0 -2.739434 7.103093 8.962595 37 1 0 -0.977659 6.914440 10.479282 38 1 0 0.707024 5.910031 11.977003 39 1 0 3.169667 4.965689 8.580923 40 1 0 1.459133 5.950711 7.074012 41 1 0 1.964597 8.754279 2.450388 42 1 0 0.489824 10.996398 -0.899392 43 1 0 -1.596280 11.541397 0.420682 44 1 0 -0.967539 11.065449 4.822352 45 1 0 -0.325898 10.072517 6.147393 46 1 0 -0.458861 6.479314 3.637569 47 1 0 -2.235460 6.446344 3.587717 48 1 0 -1.327116 7.381587 2.383431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862971 0.000000 3 F 8.733175 5.428638 0.000000 4 O 4.634586 4.239352 4.785616 0.000000 5 N 5.390643 3.921588 5.499834 2.796438 0.000000 6 N 5.835082 5.213763 6.137887 3.044396 1.348689 7 N 7.579837 5.394499 5.326356 4.326602 2.190155 8 N 2.554942 5.225311 7.419637 2.754139 4.301654 9 N 9.328227 12.609000 13.079449 8.948416 9.993347 10 C 7.126270 5.890082 5.991902 3.939214 2.076756 11 C 6.569153 4.088078 4.970330 3.667805 1.348109 12 C 4.051209 3.015841 5.779987 2.424038 1.438164 13 C 4.015205 2.882113 4.876723 1.400706 2.470777 14 C 2.850434 2.983158 5.904227 2.437722 3.827623 15 C 3.746787 3.808862 5.662090 2.928796 5.016096 16 C 1.739041 4.189839 7.179920 2.931184 4.220785 17 C 1.716560 6.278367 9.534137 4.964890 5.829465 18 C 2.543311 6.297410 8.779696 4.056653 5.236603 19 C 8.188820 11.511690 12.199702 7.932267 9.011445 20 C 3.981760 7.575400 9.460880 4.720166 5.920148 21 C 4.704440 8.650952 10.792309 6.029234 6.882755 22 C 6.078417 9.876284 11.578182 6.910905 7.784070 23 C 6.763891 10.153882 11.168667 6.720230 7.846804 24 C 6.289672 9.257317 9.885176 5.573337 7.013077 25 C 4.972470 7.940891 8.961988 4.442883 6.003740 26 C 5.246601 2.379045 3.625397 2.349951 2.985567 27 C 6.422447 3.629740 2.350001 2.636660 3.581117 28 C 7.599989 4.087295 1.341351 4.023534 4.593452 29 C 7.835646 3.621491 2.352048 4.934759 5.084466 30 C 6.907581 2.348025 3.611055 4.787680 4.681704 31 C 5.574424 1.357953 4.070967 3.677085 3.674136 32 H 7.896688 6.963644 6.646145 4.665778 3.118331 33 H 6.782102 3.493998 4.681795 4.141041 2.136726 34 H 4.130900 4.777676 5.740587 0.974871 3.121761 35 H 2.848498 2.256244 6.240433 3.357818 4.123858 36 H 2.454951 7.188978 10.613344 6.026964 6.748784 37 H 4.430310 8.647691 11.309788 6.525015 7.119009 38 H 6.783477 10.734648 12.614697 7.928779 8.620720 39 H 7.115827 9.709902 9.736085 5.771049 7.360479 40 H 4.905567 7.330431 7.975533 3.608046 5.537361 41 H 6.565907 4.516076 2.597014 2.234535 3.669770 42 H 8.875097 4.510984 2.592019 5.978585 6.047606 43 H 7.342492 2.557706 4.511988 5.757610 5.425968 44 H 4.144744 2.310735 6.075304 3.361114 2.076703 45 H 3.443788 3.824574 6.738495 2.745826 2.037262 46 H 4.229589 4.647851 5.552254 2.575317 5.108211 47 H 3.526065 4.388315 6.640410 3.918389 5.933076 48 H 4.644379 3.486310 4.937764 3.313375 5.221281 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329603 6.300629 0.000000 9 N 8.953839 10.966555 7.600140 0.000000 10 C 1.321010 1.357889 5.595462 9.649162 0.000000 11 C 2.205732 1.317773 5.569732 11.113267 2.082094 12 C 2.418194 3.591954 3.339750 9.944612 3.454970 13 C 3.272676 4.321793 2.945081 9.935287 4.223419 14 C 4.572928 5.829281 2.471264 10.008542 5.664370 15 C 5.680661 6.807462 3.162610 10.315848 6.674395 16 C 4.635759 6.351988 1.302443 8.861695 5.892405 17 C 5.881385 7.932659 2.304495 7.741382 7.200540 18 C 5.085324 7.221705 1.375623 6.838452 6.375774 19 C 8.033458 10.114638 6.474546 1.142307 8.818611 20 C 5.439593 7.670801 2.454101 5.371738 6.631455 21 C 6.309056 8.573933 3.722349 4.812152 7.463466 22 C 7.025035 9.266733 4.866029 3.489652 8.055160 23 C 6.977895 9.141630 5.077237 2.571889 7.893360 24 C 6.195159 8.292789 4.238544 3.493595 7.102461 25 C 5.377392 7.518787 2.858111 4.816093 6.432000 26 C 4.016528 4.260635 4.406732 11.268257 4.595807 27 C 4.357398 4.244414 5.177790 11.435702 4.643670 28 C 5.441190 4.805120 6.533634 12.750006 5.489702 29 C 6.146490 5.338873 7.199953 13.836665 6.209834 30 C 5.910335 5.347519 6.671046 13.707537 6.173470 31 C 4.915851 4.834426 5.336162 12.487716 5.421067 32 H 2.098681 2.148339 6.200156 9.295583 1.081124 33 H 3.233190 2.146562 6.076876 12.075269 3.142766 34 H 3.104905 4.808436 1.935230 8.086365 4.178753 35 H 5.074705 6.119759 3.319321 10.911044 6.123234 36 H 6.740101 8.825395 3.347088 7.697765 8.048693 37 H 6.658917 8.902940 4.060967 5.619727 7.852877 38 H 7.838916 10.069998 5.827682 3.467889 8.840117 39 H 6.487639 8.438646 4.882687 3.475610 7.256831 40 H 5.015862 7.022536 2.507700 5.635592 6.035949 41 H 4.118281 4.242560 4.925967 10.627154 4.387914 42 H 7.088996 6.052522 8.277142 14.837563 7.027498 43 H 6.715433 6.067866 7.428754 14.618616 6.970381 44 H 3.253286 3.987954 4.075453 10.892271 4.125848 45 H 2.493218 4.192259 2.734350 9.135364 3.735385 46 H 5.545966 6.777769 2.967276 9.573707 6.506261 47 H 6.584361 7.818640 3.475803 10.518019 7.647288 48 H 6.032064 6.808397 4.164307 11.264106 6.878148 11 12 13 14 15 11 C 0.000000 12 C 2.520950 0.000000 13 C 3.304313 1.554895 0.000000 14 C 4.747894 2.550071 1.563682 0.000000 15 C 5.799539 3.915448 2.550941 1.532823 0.000000 16 C 5.398288 2.952345 2.506557 1.501448 2.481941 17 C 7.138474 4.727682 4.784538 3.914225 4.696899 18 C 6.566633 4.325553 4.233714 3.664162 4.351712 19 C 10.173801 8.885744 8.870538 8.897667 9.236197 20 C 7.242200 5.292309 5.235361 4.919363 5.470436 21 C 8.211310 6.309674 6.467055 6.131124 6.771160 22 C 9.069927 7.388360 7.530675 7.326196 7.878483 23 C 9.066937 7.596812 7.571851 7.521731 7.910656 24 C 8.194430 6.774179 6.551244 6.575255 6.835393 25 C 7.239825 5.583184 5.301181 5.215074 5.528019 26 C 3.193586 2.500438 1.520111 2.535520 3.005851 27 C 3.504066 3.548696 2.527361 3.635321 3.696998 28 C 4.154910 4.681726 3.803572 4.790074 4.713044 29 C 4.520249 5.038203 4.344044 5.138312 5.154062 30 C 4.277783 4.361641 3.843294 4.427471 4.681290 31 C 3.628886 3.091675 2.556919 3.118280 3.634138 32 H 3.125429 4.440470 5.149883 6.561272 7.513218 33 H 1.080963 2.858921 3.494810 4.821160 5.814519 34 H 4.215511 2.625664 1.921754 2.517196 3.105003 35 H 4.912440 2.757024 2.171671 1.093870 2.160376 36 H 8.061600 5.682639 5.843794 4.953138 5.702353 37 H 8.455724 6.444848 6.750059 6.296350 7.059454 38 H 9.901166 8.241037 8.489458 8.261181 8.866620 39 H 8.446448 7.249380 6.903732 7.053626 7.169614 40 H 6.706267 5.119070 4.595865 4.584926 4.736092 41 H 3.751183 3.784314 2.716783 3.878321 3.846557 42 H 5.345485 6.082482 5.428250 6.193298 6.127949 43 H 4.971283 5.045084 4.692781 5.099451 5.394403 44 H 2.759587 1.091483 2.191816 2.837884 4.246128 45 H 3.315858 1.091669 2.183750 2.738419 4.175221 46 H 5.931034 4.199196 2.760554 2.162458 1.092016 47 H 6.775556 4.719210 3.508377 2.175904 1.093365 48 H 5.770924 4.235987 2.811629 2.171028 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433505 0.000000 18 C 2.227096 1.371367 0.000000 19 C 7.728600 6.612824 5.696167 0.000000 20 C 3.589416 2.535797 1.466867 4.229443 0.000000 21 C 4.716437 3.035467 2.501042 3.718272 1.402030 22 C 5.971012 4.412326 3.771982 2.451970 2.423540 23 C 6.315797 5.208109 4.266604 1.429585 2.799863 24 C 5.529645 4.939960 3.758673 2.453701 2.423136 25 C 4.145975 3.757777 2.480735 3.720563 1.401786 26 C 3.850927 6.217834 5.724453 10.232540 6.719767 27 C 4.874228 7.224279 6.535143 10.465680 7.335621 28 C 6.135681 8.524578 7.894649 11.801729 8.721155 29 C 6.577838 8.974620 8.533160 12.848915 9.512194 30 C 5.862206 8.191370 7.934903 12.668366 9.052425 31 C 4.509247 6.818362 6.572927 11.426945 7.717011 32 H 6.665767 7.778203 6.864580 8.559406 6.900424 33 H 5.689223 7.582377 7.137542 11.108303 7.961526 34 H 2.466462 4.185376 3.161559 7.043682 3.747408 35 H 2.120425 4.265861 4.329890 9.786797 5.693304 36 H 3.493640 1.080805 2.212783 6.608761 2.938354 37 H 4.822269 2.750929 2.726239 4.586738 2.160757 38 H 6.863825 5.083430 4.650492 2.668516 3.409653 39 H 6.173893 5.879995 4.630977 2.671997 3.408924 40 H 3.759368 4.019775 2.676246 4.598517 2.149748 41 H 4.896077 7.126314 6.260768 9.699848 6.872960 42 H 7.646685 10.046709 9.613954 13.866272 10.585841 43 H 6.503900 8.747259 8.633334 13.561515 9.826500 44 H 3.391213 5.109601 4.976538 9.818999 6.081482 45 H 2.538248 3.849780 3.471930 8.061402 4.410284 46 H 2.756746 4.810103 4.181062 8.530582 5.062872 47 H 2.706629 4.538549 4.424742 9.430506 5.598238 48 H 3.435156 5.729879 5.403026 10.201159 6.510617 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789179 2.426612 1.401392 0.000000 25 C 2.415701 2.790525 2.412786 1.386545 0.000000 26 C 7.975911 9.012625 8.974964 7.879638 6.676362 27 C 8.647151 9.547010 9.309420 8.104016 7.030722 28 C 10.033580 10.932333 10.671197 9.446148 8.398690 29 C 10.788404 11.788266 11.654949 10.484432 9.353879 30 C 10.265667 11.367923 11.397713 10.319432 9.097227 31 C 8.907655 10.035744 10.126290 9.097812 7.841668 32 H 7.633105 8.048754 7.781426 7.052451 6.582937 33 H 8.966708 9.908331 9.953444 9.054780 8.020180 34 H 5.059835 5.944778 5.794120 4.689217 3.509932 35 H 6.794666 8.062136 8.387543 7.527660 6.153907 36 H 2.941500 4.260865 5.276219 5.281643 4.282704 37 H 1.085934 2.137049 3.392488 3.874785 3.403108 38 H 2.151536 1.085299 2.155801 3.407513 3.875750 39 H 3.874465 3.407833 2.155228 1.085322 2.151493 40 H 3.396145 3.875264 3.398768 2.147619 1.084785 41 H 8.200901 8.984574 8.615102 7.359010 6.389128 42 H 11.867579 12.855277 12.693289 11.503514 10.395970 43 H 10.993370 12.148483 12.261974 11.229500 9.973898 44 H 7.021601 8.176453 8.503027 7.744864 6.517781 45 H 5.322006 6.427746 6.750907 6.056881 4.871601 46 H 6.428598 7.406240 7.268250 6.097450 4.870618 47 H 6.816181 7.962186 8.090991 7.102424 5.792053 48 H 7.825460 8.918020 8.899662 7.773237 6.496575 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387850 1.391756 0.000000 31 C 1.396326 2.383405 2.729633 2.396939 1.386205 32 H 5.572673 5.487817 6.306628 7.116701 7.182936 33 H 2.988723 3.375240 3.749067 3.805792 3.455894 34 H 3.193803 3.607857 4.995311 5.875790 5.633281 35 H 2.757528 4.045698 5.008112 5.057271 4.096402 36 H 7.271814 8.299473 9.595135 10.015016 9.187146 37 H 8.268692 9.081162 10.453313 11.092883 10.445453 38 H 9.985706 10.562866 11.948511 12.775199 12.310759 39 H 8.114002 8.153610 9.441761 10.573393 10.550205 40 H 5.870364 6.113606 7.460259 8.462620 8.294466 41 H 2.145096 1.082991 2.151097 3.407639 3.872057 42 H 3.909119 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.710998 3.937216 4.861094 4.910077 3.989733 45 H 3.451583 4.468817 5.684770 6.098974 5.399060 46 H 3.329114 3.691120 4.799539 5.505284 5.269438 47 H 4.015040 4.758054 5.695768 6.020545 5.451547 48 H 2.668060 3.213388 3.981635 4.302356 3.906020 31 32 33 34 35 31 C 0.000000 32 H 6.464009 0.000000 33 H 3.022561 4.157392 0.000000 34 H 4.431316 4.801679 4.800478 0.000000 35 H 2.815231 7.095057 4.787497 3.515721 0.000000 36 H 7.816349 8.572785 8.516529 5.222464 5.213430 37 H 9.065101 8.090823 9.152209 5.584207 6.806678 38 H 10.964756 8.786997 10.747947 6.964483 8.935614 39 H 9.405568 7.117853 9.323557 4.986827 8.067624 40 H 7.095857 6.262908 7.436909 2.746717 5.605176 41 H 3.370410 5.086424 3.912474 3.164183 4.529520 42 H 3.392303 7.889829 4.567914 6.930097 6.067945 43 H 2.136293 7.999439 4.032781 6.554441 4.565283 44 H 2.767139 5.160276 2.733801 3.624992 2.602187 45 H 4.082664 4.580508 3.813355 2.538225 3.036945 46 H 4.264374 7.234836 6.099565 2.666790 3.062577 47 H 4.444861 8.479567 6.764884 3.925542 2.525957 48 H 3.092397 7.762372 5.617645 3.760367 2.483203 36 37 38 39 40 36 H 0.000000 37 H 2.332334 0.000000 38 H 4.731609 2.467826 0.000000 39 H 6.295367 4.960011 4.299972 0.000000 40 H 4.745808 4.296812 4.960509 2.483339 0.000000 41 H 8.201413 8.746715 10.021360 7.306783 5.430782 42 H 11.083533 12.177442 13.846294 11.551077 9.485447 43 H 9.693793 11.089042 13.060094 11.512763 9.211847 44 H 5.998457 7.016540 8.976164 8.273475 6.092557 45 H 4.750578 5.400324 7.237235 6.649867 4.586311 46 H 5.826321 6.875137 8.439759 6.316171 3.970801 47 H 5.438256 7.021029 8.906513 7.505987 5.103913 48 H 6.734805 8.116843 9.916644 8.029105 5.640226 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423250 5.904831 4.471749 0.000000 45 H 4.544444 7.153750 6.047040 1.775767 0.000000 46 H 3.529592 6.472099 6.104652 4.763937 4.384974 47 H 4.925501 6.947252 6.033094 4.946521 4.831925 48 H 3.567092 5.210091 4.607477 4.432659 4.734020 46 47 48 46 H 0.000000 47 H 1.777604 0.000000 48 H 1.772238 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344543 0.0740549 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9034904996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8491429694 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000212 -0.000320 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156620 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004561 -0.000000942 -0.000030663 2 9 0.000001496 -0.000000247 -0.000004841 3 9 0.000007143 -0.000000452 -0.000003975 4 8 0.000001885 0.000002195 -0.000015557 5 7 -0.000002370 0.000014796 0.000009818 6 7 0.000000770 0.000000069 -0.000007315 7 7 0.000006007 0.000003261 0.000000427 8 7 -0.000005752 0.000011881 0.000003775 9 7 0.035469279 -0.020850929 0.031750139 10 6 -0.000003136 0.000000712 -0.000001188 11 6 -0.000001887 -0.000007885 0.000000783 12 6 -0.000006765 -0.000011360 0.000001364 13 6 -0.000001910 -0.000018658 -0.000000339 14 6 0.000000521 -0.000012247 -0.000002158 15 6 -0.000003777 0.000002483 -0.000001576 16 6 -0.000022946 0.000016026 0.000002340 17 6 0.000030794 0.000000581 -0.000002689 18 6 -0.000042682 0.000001802 -0.000009892 19 6 -0.034512909 0.020293856 -0.030895969 20 6 0.000091988 -0.000048841 0.000084739 21 6 -0.000080857 0.000048696 -0.000153186 22 6 0.000460629 -0.000214278 -0.000206752 23 6 -0.001132344 0.000664431 -0.001017256 24 6 -0.000086339 -0.000006776 0.000546519 25 6 -0.000141922 0.000083328 -0.000051590 26 6 0.000012109 0.000021237 0.000010525 27 6 -0.000006200 -0.000009408 -0.000005455 28 6 -0.000006330 0.000001729 0.000003961 29 6 0.000001335 -0.000001637 -0.000001144 30 6 -0.000000802 -0.000000432 -0.000000200 31 6 0.000000441 0.000003880 0.000002819 32 1 -0.000001102 0.000001368 0.000001286 33 1 -0.000002180 0.000002795 0.000002980 34 1 -0.000004241 -0.000001820 0.000016244 35 1 0.000005954 0.000005012 -0.000002492 36 1 0.000002943 -0.000001604 -0.000004065 37 1 -0.000014255 0.000005378 -0.000014296 38 1 -0.000011915 0.000000971 0.000018084 39 1 0.000014948 -0.000003539 -0.000013659 40 1 -0.000015078 0.000005614 -0.000006580 41 1 0.000000362 0.000001339 0.000002151 42 1 0.000001038 0.000000894 0.000000121 43 1 0.000000392 0.000000165 -0.000000232 44 1 -0.000000822 -0.000001841 -0.000001417 45 1 -0.000000596 -0.000000236 -0.000000960 46 1 0.000000458 -0.000000838 0.000001366 47 1 0.000000770 0.000001098 -0.000000202 48 1 0.000002418 -0.000001625 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035469279 RMS 0.006044913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970328 RMS 0.003224496 Search for a local minimum. Step number 96 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313747 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84226 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86074 -0.00001 0.00000 -0.00001 -0.00001 1.86073 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26121 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91285 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89899 -0.00000 0.00000 -0.00000 -0.00000 1.89899 A26 1.93042 0.00000 0.00000 0.00000 0.00000 1.93043 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91475 -0.00001 0.00000 -0.00001 -0.00001 1.91474 A29 1.89030 0.00000 0.00000 0.00000 0.00000 1.89031 A30 1.91567 0.00000 0.00000 0.00000 0.00000 1.91567 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11216 -0.00001 0.00000 -0.00001 -0.00001 2.11216 A44 2.24373 -0.00001 0.00000 -0.00001 -0.00001 2.24372 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99056 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20933 0.00001 0.00000 0.00001 0.00001 2.20934 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07673 -0.00009 0.00000 -0.00009 -0.00009 2.07665 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09493 -0.00001 0.00000 -0.00000 -0.00000 2.09493 A53 2.08020 0.00003 0.00000 0.00003 0.00003 2.08023 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09781 0.00003 0.00000 0.00003 0.00003 2.09784 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13976 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 -3.13974 -0.00000 0.00000 -0.00000 -0.00000 -3.13974 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10420 -0.00000 0.00000 -0.00000 -0.00000 -3.10420 D5 1.19129 -0.00000 0.00000 -0.00000 -0.00000 1.19129 D6 -0.92676 -0.00000 0.00000 -0.00000 -0.00000 -0.92676 D7 -3.03034 -0.00000 0.00000 -0.00000 -0.00000 -3.03034 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04842 -0.00000 0.00000 -0.00000 -0.00000 3.04841 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12933 0.00000 0.00000 0.00000 0.00000 3.12933 D12 -3.03861 0.00000 0.00000 0.00000 0.00000 -3.03861 D13 0.10580 0.00000 0.00000 0.00000 0.00000 0.10580 D14 -1.58834 0.00000 0.00000 0.00000 0.00000 -1.58834 D15 2.55463 0.00001 0.00000 0.00001 0.00001 2.55464 D16 0.50238 0.00000 0.00000 0.00000 0.00000 0.50239 D17 1.42442 0.00000 0.00000 0.00000 0.00000 1.42442 D18 -0.71579 0.00000 0.00000 0.00000 0.00000 -0.71579 D19 -2.76804 0.00000 0.00000 0.00000 0.00000 -2.76804 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13412 D26 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D27 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D30 0.88129 0.00001 0.00000 0.00001 0.00001 0.88130 D31 3.00773 0.00000 0.00000 0.00000 0.00000 3.00773 D32 -1.16143 0.00001 0.00000 0.00001 0.00001 -1.16143 D33 3.01125 0.00000 0.00000 0.00000 0.00000 3.01125 D34 -1.14550 -0.00000 0.00000 -0.00000 -0.00000 -1.14550 D35 0.96852 0.00000 0.00000 0.00000 0.00000 0.96853 D36 -1.17281 0.00000 0.00000 0.00000 0.00000 -1.17280 D37 0.95363 -0.00000 0.00000 -0.00000 -0.00000 0.95363 D38 3.06765 0.00000 0.00000 0.00000 0.00000 3.06766 D39 -1.02041 0.00000 0.00000 0.00000 0.00000 -1.02041 D40 1.09900 0.00000 0.00000 0.00000 0.00000 1.09900 D41 -3.11894 0.00000 0.00000 0.00000 0.00000 -3.11894 D42 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D43 -1.02297 0.00000 0.00000 0.00000 0.00000 -1.02297 D44 1.04227 0.00000 0.00000 0.00000 0.00000 1.04228 D45 1.04584 0.00000 0.00000 0.00000 0.00000 1.04584 D46 -3.11794 0.00000 0.00000 0.00000 0.00000 -3.11794 D47 -1.05270 0.00000 0.00000 0.00000 0.00000 -1.05269 D48 -0.04971 0.00001 0.00000 0.00001 0.00001 -0.04970 D49 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D50 2.02643 0.00001 0.00000 0.00001 0.00001 2.02643 D51 -1.06797 0.00000 0.00000 0.00000 0.00000 -1.06796 D52 -2.15233 0.00001 0.00000 0.00001 0.00001 -2.15232 D53 1.03646 0.00001 0.00000 0.00000 0.00000 1.03647 D54 0.99794 -0.00000 0.00000 -0.00000 -0.00000 0.99794 D55 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D56 -1.08705 -0.00000 0.00000 -0.00000 -0.00000 -1.08705 D57 -1.12092 0.00001 0.00000 0.00001 0.00001 -1.12091 D58 0.97833 0.00000 0.00000 0.00000 0.00000 0.97833 D59 3.07728 0.00000 0.00000 0.00000 0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 -0.00000 0.00000 -0.00000 -0.00000 -1.10022 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.33450 0.00001 0.00000 0.00001 0.00001 2.33451 D64 -0.80409 0.00001 0.00000 0.00001 0.00001 -0.80408 D65 -1.81703 0.00001 0.00000 0.00001 0.00001 -1.81702 D66 1.32757 0.00001 0.00000 0.00001 0.00001 1.32758 D67 0.27195 0.00001 0.00000 0.00001 0.00001 0.27197 D68 -2.86663 0.00001 0.00000 0.00001 0.00001 -2.86662 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D71 3.09556 0.00000 0.00000 0.00000 0.00000 3.09556 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84510 0.00001 0.00000 0.00001 0.00001 2.84510 D74 -0.29603 0.00001 0.00000 0.00001 0.00001 -0.29602 D75 -0.31153 0.00001 0.00000 0.00001 0.00001 -0.31152 D76 2.83053 0.00001 0.00000 0.00001 0.00001 2.83054 D77 3.12834 0.00000 0.00000 0.00000 0.00000 3.12834 D78 -0.03730 0.00000 0.00000 0.00000 0.00000 -0.03730 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10383 0.00000 0.00000 0.00000 0.00000 3.10383 D81 -3.13171 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D82 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D83 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11070 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D90 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D91 0.01091 -0.00000 0.00000 -0.00000 -0.00000 0.01090 D92 -3.12721 -0.00000 0.00000 -0.00000 -0.00000 -3.12721 D93 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09761 -0.00000 0.00000 -0.00000 -0.00000 -3.09762 D102 0.02923 -0.00000 0.00000 -0.00000 -0.00000 0.02922 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D104 3.12599 0.00000 0.00000 0.00000 0.00000 3.12600 D105 -0.03521 0.00000 0.00000 0.00000 0.00000 -0.03520 D106 3.09473 0.00000 0.00000 0.00000 0.00000 3.09473 D107 -3.13089 -0.00000 0.00000 -0.00000 -0.00000 -3.13089 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13151 0.00000 0.00000 0.00000 0.00000 3.13151 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00997 0.00000 0.00000 0.00000 0.00000 -0.00997 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.031810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997197 7.964583 6.677408 2 9 0 -2.064551 10.762462 2.810762 3 9 0 2.430468 9.545369 0.020846 4 8 0 1.047357 8.400581 4.456897 5 7 0 1.087200 11.117685 5.117090 6 7 0 2.049324 10.817603 6.013317 7 7 0 2.793462 12.358546 4.529102 8 7 0 -0.522505 7.364552 6.468682 9 7 0 3.815698 4.327764 11.957719 10 6 0 3.046218 11.589703 5.619448 11 6 0 1.552047 12.026836 4.236887 12 6 0 -0.157508 10.397249 5.118396 13 6 0 -0.093975 9.162336 4.175713 14 6 0 -1.385884 8.298803 4.349980 15 6 0 -1.352937 7.072412 3.431054 16 6 0 -1.511453 7.858449 5.779898 17 6 0 -2.202192 7.298070 8.045017 18 6 0 -0.884822 7.048130 7.757461 19 6 0 3.018161 4.796792 11.243603 20 6 0 0.116249 6.480698 8.667225 21 6 0 -0.084082 6.468034 10.054737 22 6 0 0.862270 5.914951 10.902588 23 6 0 2.039013 5.368131 10.371485 24 6 0 2.254548 5.386679 8.987095 25 6 0 1.299660 5.938873 8.146868 26 6 0 0.035804 9.647340 2.740906 27 6 0 1.181346 9.353477 2.002107 28 6 0 1.318853 9.842251 0.710342 29 6 0 0.345326 10.629916 0.110743 30 6 0 -0.802626 10.930779 0.837842 31 6 0 -0.936901 10.438871 2.126857 32 1 0 3.991069 11.602983 6.144717 33 1 0 0.956700 12.408517 3.419352 34 1 0 0.910602 8.008831 5.339065 35 1 0 -2.250756 8.920074 4.099841 36 1 0 -2.740184 7.103524 8.961996 37 1 0 -0.978447 6.914722 10.478813 38 1 0 0.706192 5.910191 11.976605 39 1 0 3.168831 4.965822 8.581006 40 1 0 1.458480 5.950910 7.073838 41 1 0 1.964405 8.754369 2.450168 42 1 0 0.490098 10.996588 -0.899750 43 1 0 -1.596076 11.541758 0.420142 44 1 0 -0.967759 11.065760 4.821881 45 1 0 -0.326297 10.072782 6.146973 46 1 0 -0.459299 6.479592 3.637147 47 1 0 -2.235897 6.446745 3.587152 48 1 0 -1.327392 7.381917 2.382932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863014 0.000000 3 F 8.733169 5.428641 0.000000 4 O 4.634563 4.239364 4.785612 0.000000 5 N 5.390635 3.921589 5.499840 2.796444 0.000000 6 N 5.835076 5.213767 6.137879 3.044401 1.348687 7 N 7.579833 5.394484 5.326358 4.326614 2.190159 8 N 2.554937 5.225329 7.419609 2.754106 4.301623 9 N 9.355408 12.635247 13.100809 8.972953 10.017082 10 C 7.126264 5.890076 5.991894 3.939222 2.076756 11 C 6.569145 4.088062 4.970342 3.667812 1.348108 12 C 4.051200 3.015852 5.779994 2.424038 1.438168 13 C 4.015195 2.882128 4.876724 1.400705 2.470780 14 C 2.850431 2.983185 5.904225 2.437714 3.827623 15 C 3.746782 3.808887 5.662083 2.928787 5.016096 16 C 1.739030 4.189866 7.179910 2.931167 4.220774 17 C 1.716574 6.278406 9.534108 4.964847 5.829436 18 C 2.543330 6.297447 8.779667 4.056619 5.236574 19 C 8.189601 11.512427 12.200190 7.932890 9.012018 20 C 3.981812 7.575457 9.460850 4.720145 5.920123 21 C 4.704492 8.650985 10.792215 6.029154 6.882697 22 C 6.078538 9.876350 11.578060 6.910828 7.784024 23 C 6.763961 10.153943 11.168629 6.720230 7.846782 24 C 6.289758 9.257470 9.885306 5.573474 7.013136 25 C 4.972503 7.940966 8.962018 4.442921 6.003731 26 C 5.246600 2.379047 3.625402 2.349951 2.985565 27 C 6.422437 3.629739 2.350005 2.636657 3.581118 28 C 7.599987 4.087294 1.341355 4.023530 4.593454 29 C 7.835659 3.621488 2.352050 4.934758 5.084467 30 C 6.907605 2.348021 3.611058 4.787682 4.681703 31 C 5.574445 1.357951 4.070971 3.677090 3.674135 32 H 7.896681 6.963639 6.646130 4.665786 3.118331 33 H 6.782093 3.493971 4.681821 4.141046 2.136724 34 H 4.130861 4.777691 5.740592 0.974879 3.121768 35 H 2.848507 2.256277 6.240437 3.357813 4.123862 36 H 2.454958 7.189018 10.613313 6.026918 6.748753 37 H 4.430376 8.647758 11.309734 6.524962 7.118980 38 H 6.783591 10.734721 12.614588 7.928710 8.620680 39 H 7.115909 9.710048 9.736209 5.771179 7.360525 40 H 4.905618 7.330524 7.975561 3.608086 5.537353 41 H 6.565883 4.516077 2.597017 2.234526 3.669772 42 H 8.875112 4.510981 2.592020 5.978583 6.047608 43 H 7.342527 2.557701 4.511991 5.757614 5.425967 44 H 4.144744 2.310744 6.075316 3.361113 2.076704 45 H 3.443772 3.824590 6.738498 2.745822 2.037267 46 H 4.229576 4.647873 5.552240 2.575306 5.108209 47 H 3.526059 4.388343 6.640405 3.918378 5.933074 48 H 4.644381 3.486334 4.937761 3.313373 5.221287 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329575 6.300602 0.000000 9 N 8.976302 10.987392 7.627032 0.000000 10 C 1.321011 1.357888 5.595434 9.669619 0.000000 11 C 2.205727 1.317775 5.569701 11.136026 2.082092 12 C 2.418200 3.591960 3.339722 9.970023 3.454976 13 C 3.272679 4.321797 2.945059 9.960836 4.223422 14 C 4.572931 5.829282 2.471264 10.035104 5.664371 15 C 5.680661 6.807462 3.162616 10.341755 6.674395 16 C 4.635753 6.351981 1.302449 8.888743 5.892399 17 C 5.881352 7.932631 2.304474 7.768330 7.200507 18 C 5.085290 7.221675 1.375626 6.865672 6.375740 19 C 8.033971 10.115095 6.475306 1.168766 8.819044 20 C 5.439554 7.670765 2.454139 5.398926 6.631410 21 C 6.308981 8.573858 3.722332 4.838427 7.463381 22 C 7.024960 9.266647 4.866053 3.514996 8.055061 23 C 6.977856 9.141583 5.077297 2.599060 7.893306 24 C 6.195193 8.292833 4.238681 3.518963 7.102486 25 C 5.377364 7.518768 2.858174 4.842386 6.431967 26 C 4.016523 4.260629 4.406715 11.293145 4.595799 27 C 4.357391 4.244415 5.177762 11.459137 4.643663 28 C 5.441180 4.805115 6.533610 12.772912 5.489690 29 C 6.146480 5.338860 7.199939 13.860428 6.209818 30 C 5.910328 5.347501 6.671042 13.732458 6.173454 31 C 4.915847 4.834412 5.336159 12.513140 5.421055 32 H 2.098681 2.148337 6.200129 9.313998 1.081124 33 H 3.233185 2.146564 6.076844 12.098601 3.142763 34 H 3.104917 4.808454 1.935181 8.111499 4.178770 35 H 5.074711 6.119762 3.319323 10.937889 6.123239 36 H 6.740066 8.825364 3.347066 7.723910 8.048657 37 H 6.658868 8.902897 4.060958 5.644763 7.852821 38 H 7.838846 10.069920 5.827700 3.489048 8.840024 39 H 6.487655 8.438673 4.882806 3.496819 7.256836 40 H 5.015825 7.022511 2.507768 5.660687 6.035905 41 H 4.118274 4.242570 4.925928 10.649678 4.387913 42 H 7.088986 6.052507 8.277127 14.860934 7.027480 43 H 6.715426 6.067844 7.428757 14.643930 6.970363 44 H 3.253289 3.987957 4.075432 10.917978 4.125850 45 H 2.493231 4.192270 2.734319 9.161120 3.735397 46 H 5.545964 6.777768 2.967278 9.598849 6.506259 47 H 6.584360 7.818639 3.475815 10.544111 7.647286 48 H 6.032068 6.808400 4.164312 11.289631 6.878151 11 12 13 14 15 11 C 0.000000 12 C 2.520950 0.000000 13 C 3.304314 1.554894 0.000000 14 C 4.747890 2.550068 1.563678 0.000000 15 C 5.799536 3.915445 2.550938 1.532822 0.000000 16 C 5.398274 2.952331 2.506546 1.501447 2.481944 17 C 7.138445 4.727659 4.784515 3.914221 4.696894 18 C 6.566603 4.325534 4.233701 3.664174 4.351725 19 C 10.174335 8.886402 8.871214 8.898412 9.236929 20 C 7.242172 5.292306 5.235366 4.919402 5.470477 21 C 8.211247 6.309642 6.467015 6.131122 6.771147 22 C 9.069868 7.388357 7.530655 7.326228 7.878495 23 C 9.066906 7.596820 7.571871 7.521787 7.910719 24 C 8.194491 6.774265 6.551378 6.575413 6.835586 25 C 7.239817 5.583198 5.301227 5.215149 5.528117 26 C 3.193580 2.500438 1.520112 2.535521 3.005854 27 C 3.504070 3.548696 2.527358 3.635315 3.696990 28 C 4.154914 4.681730 3.803572 4.790073 4.713039 29 C 4.520247 5.038210 4.344048 5.138317 5.154066 30 C 4.277773 4.361648 3.843301 4.427483 4.681302 31 C 3.628874 3.091680 2.556926 3.118293 3.634152 32 H 3.125427 4.440476 5.149885 6.561274 7.513217 33 H 1.080963 2.858917 3.494808 4.821153 5.814514 34 H 4.215521 2.625661 1.921754 2.517185 3.104994 35 H 4.912439 2.757024 2.171670 1.093870 2.160373 36 H 8.061570 5.682615 5.843770 4.953132 5.702345 37 H 8.455693 6.444843 6.750047 6.296370 7.059463 38 H 9.901114 8.241038 8.489443 8.261215 8.866635 39 H 8.446496 7.249455 6.903858 7.053778 7.169806 40 H 6.706260 5.119091 4.595922 4.585020 4.736212 41 H 3.751193 3.784311 2.716776 3.878307 3.846540 42 H 5.345483 6.082490 5.428254 6.193305 6.127952 43 H 4.971269 5.045093 4.692788 5.099467 5.394419 44 H 2.759585 1.091483 2.191815 2.837882 4.246127 45 H 3.315861 1.091669 2.183748 2.738414 4.175215 46 H 5.931031 4.199192 2.760550 2.162457 1.092016 47 H 6.775551 4.719204 3.508372 2.175901 1.093364 48 H 5.770926 4.235990 2.811632 2.171031 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227114 1.371359 0.000000 19 C 7.729374 6.613579 5.696928 0.000000 20 C 3.589467 2.535825 1.466899 4.230172 0.000000 21 C 4.716449 3.035510 2.501035 3.718920 1.401957 22 C 5.971072 4.412444 3.772036 2.452435 2.423523 23 C 6.315866 5.208160 4.266653 1.430297 2.799880 24 C 5.529785 4.939986 3.758731 2.454159 2.423121 25 C 4.146043 3.757760 2.480736 3.721204 1.401715 26 C 3.850922 6.217820 5.724444 10.233187 6.719773 27 C 4.874215 7.224250 6.535118 10.466256 7.335604 28 C 6.135674 8.524557 7.894629 11.802283 8.721140 29 C 6.577839 8.974617 8.533156 12.849512 9.512196 30 C 5.862215 8.191382 7.934913 12.669020 9.052447 31 C 4.509256 6.818373 6.572939 11.427625 7.717038 32 H 6.665761 7.778168 6.864542 8.559755 6.900368 33 H 5.689206 7.582351 7.137516 11.108864 7.961505 34 H 2.466434 4.185313 3.161507 7.044329 3.747377 35 H 2.120426 4.265873 4.329911 9.787557 5.693353 36 H 3.493629 1.080803 2.212769 6.609484 2.938369 37 H 4.822294 2.750976 2.726229 4.587310 2.160692 38 H 6.863880 5.083531 4.650528 2.668735 3.409620 39 H 6.174023 5.880014 4.631019 2.672208 3.408892 40 H 3.759452 4.019770 2.676246 4.599080 2.149684 41 H 4.896055 7.126267 6.260727 9.700377 6.872922 42 H 7.646687 10.046707 9.613949 13.866852 10.585842 43 H 6.503914 8.747284 8.633355 13.562192 9.826533 44 H 3.391201 5.109591 4.976531 9.819676 6.081492 45 H 2.538230 3.849750 3.471907 8.062078 4.410282 46 H 2.756747 4.810084 4.181064 8.531279 5.062899 47 H 2.706632 4.538552 4.424764 9.431262 5.598293 48 H 3.435161 5.729879 5.403040 10.201872 6.510655 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788974 2.426236 1.401190 0.000000 25 C 2.415516 2.790318 2.412739 1.386618 0.000000 26 C 7.975868 9.012592 8.974977 7.879780 6.676412 27 C 8.647077 9.546928 9.309407 8.104154 7.030761 28 C 10.033508 10.932247 10.671179 9.446285 8.398729 29 C 10.788358 11.788217 11.654947 10.484574 9.353927 30 C 10.265650 11.367917 11.397733 10.319578 9.097285 31 C 8.907644 10.035752 10.126320 9.097959 7.841729 32 H 7.633008 8.048628 7.781354 7.052451 6.582889 33 H 8.966654 9.908286 9.953421 9.054854 8.020182 34 H 5.059744 5.944700 5.794123 4.689350 3.509964 35 H 6.794686 8.062200 8.387606 7.527808 6.153978 36 H 2.941566 4.261019 5.276265 5.281622 4.282661 37 H 1.085938 2.137140 3.392422 3.874583 3.402943 38 H 2.151581 1.085309 2.155609 3.407145 3.875553 39 H 3.874270 3.407465 2.155031 1.085331 2.151536 40 H 3.395979 3.875060 3.398695 2.147705 1.084787 41 H 8.200798 8.984453 8.615070 7.359140 6.389154 42 H 11.867530 12.855222 12.693282 11.503655 10.396017 43 H 10.993371 12.148501 12.262005 11.229648 9.973961 44 H 7.021592 8.176481 8.503044 7.744949 6.517799 45 H 5.321982 6.427762 6.750921 6.056948 4.871603 46 H 6.428560 7.406214 7.268303 6.097653 4.870719 47 H 6.816187 7.962226 8.091071 7.102620 5.792159 48 H 7.825445 8.918024 8.899719 7.773432 6.496671 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387971 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387849 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572665 5.487808 6.306611 7.116681 7.182917 33 H 2.988718 3.375250 3.749081 3.805797 3.455884 34 H 3.193808 3.607861 4.995315 5.875796 5.633289 35 H 2.757530 4.045695 5.008115 5.057282 4.096420 36 H 7.271800 8.299443 9.595113 10.015014 9.187160 37 H 8.268682 9.081122 10.453278 11.092877 10.445475 38 H 9.985682 10.562793 11.948436 12.775160 12.310764 39 H 8.114138 8.153743 9.441893 10.573529 10.550345 40 H 5.870425 6.113650 7.460302 8.462677 8.294537 41 H 2.145094 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.710998 3.937219 4.861103 4.910089 3.989744 45 H 3.451581 4.468815 5.684771 6.098980 5.399067 46 H 3.329114 3.691109 4.799530 5.505283 5.269445 47 H 4.015042 4.758047 5.695766 6.020553 5.451563 48 H 2.668068 3.213385 3.981634 4.302363 3.906034 31 32 33 34 35 31 C 0.000000 32 H 6.463996 0.000000 33 H 3.022544 4.157391 0.000000 34 H 4.431325 4.801696 4.800485 0.000000 35 H 2.815248 7.095061 4.787491 3.515711 0.000000 36 H 7.816361 8.572746 8.516502 5.222399 5.213439 37 H 9.065126 8.090752 9.152189 5.584137 6.806724 38 H 10.964772 8.786878 10.747910 6.964411 8.935679 39 H 9.405708 7.117829 9.323621 4.986952 8.067768 40 H 7.095932 6.262843 7.436916 2.746751 5.605267 41 H 3.370409 5.086420 3.912491 3.164183 4.529510 42 H 3.392304 7.889806 4.567921 6.930103 6.067957 43 H 2.136293 7.999418 4.032765 6.554449 4.565305 44 H 2.767146 5.160279 2.733793 3.624988 2.602190 45 H 4.082670 4.580521 3.813352 2.538214 3.036943 46 H 4.264384 7.234834 6.099561 2.666782 3.062574 47 H 4.444876 8.479566 6.764877 3.925527 2.525951 48 H 3.092414 7.762374 5.617646 3.760366 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332401 0.000000 38 H 4.731746 2.467889 0.000000 39 H 6.295347 4.959819 4.299595 0.000000 40 H 4.745781 4.296674 4.960315 2.483397 0.000000 41 H 8.201363 8.746646 10.021250 7.306908 5.430807 42 H 11.083534 12.177436 13.846251 11.551212 9.485501 43 H 9.693822 11.089084 13.060123 11.512905 9.211924 44 H 5.998447 7.016560 8.976196 8.273551 6.092588 45 H 4.750547 5.400322 7.237252 6.649924 4.586320 46 H 5.826298 6.875118 8.439737 6.316374 3.970922 47 H 5.438254 7.021052 8.906554 7.506184 5.104042 48 H 6.734803 8.116854 9.916653 8.029301 5.640342 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423250 5.904845 4.471762 0.000000 45 H 4.544436 7.153757 6.047051 1.775767 0.000000 46 H 3.529571 6.472097 6.104662 4.763934 4.384967 47 H 4.925484 6.947260 6.033115 4.946517 4.831915 48 H 3.567081 5.210098 4.607495 4.432664 4.734020 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343077 0.0740009 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0174153411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9630487650 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000245 0.000364 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245575 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003318 -0.000016671 0.000002421 2 9 -0.000001360 -0.000002129 0.000000125 3 9 -0.000000729 0.000001213 0.000001750 4 8 -0.000002736 -0.000008175 -0.000001356 5 7 -0.000009374 0.000012202 0.000008739 6 7 0.000001909 -0.000004691 -0.000002393 7 7 -0.000002509 -0.000000825 0.000000124 8 7 0.000002059 -0.000001006 -0.000000593 9 7 -0.009854124 0.005794354 -0.008821093 10 6 -0.000000267 0.000000244 0.000001141 11 6 0.000001826 -0.000002238 -0.000003384 12 6 -0.000000502 -0.000007417 -0.000000481 13 6 0.000002715 -0.000009188 -0.000002671 14 6 -0.000001059 -0.000008669 -0.000004771 15 6 -0.000005636 -0.000003124 0.000001544 16 6 0.000008878 0.000007486 0.000002838 17 6 -0.000004499 0.000012906 0.000004433 18 6 0.000010525 -0.000011067 -0.000002044 19 6 0.009588268 -0.005636842 0.008585159 20 6 -0.000026859 0.000014440 -0.000022418 21 6 0.000017484 -0.000023470 0.000041011 22 6 -0.000127778 0.000061686 0.000057577 23 6 0.000314052 -0.000185320 0.000282877 24 6 0.000024320 0.000002638 -0.000151473 25 6 0.000045371 -0.000010591 0.000015616 26 6 0.000008831 0.000020571 0.000007240 27 6 -0.000004865 -0.000011307 -0.000003843 28 6 0.000002376 -0.000000272 -0.000000910 29 6 -0.000000563 -0.000001018 -0.000000342 30 6 0.000000256 -0.000000897 -0.000000522 31 6 0.000003041 0.000003622 0.000000983 32 1 -0.000001337 0.000001338 0.000001368 33 1 -0.000002008 0.000003409 0.000002725 34 1 0.000004856 0.000008945 -0.000000321 35 1 0.000005394 0.000006433 -0.000002280 36 1 -0.000001696 -0.000000191 -0.000000075 37 1 0.000001846 -0.000005153 0.000003624 38 1 0.000001155 -0.000002749 -0.000005330 39 1 -0.000003288 0.000002792 0.000004384 40 1 0.000004040 -0.000003439 0.000001940 41 1 0.000001389 0.000001736 0.000000487 42 1 0.000001028 0.000000835 0.000000435 43 1 0.000000574 0.000000110 -0.000000081 44 1 -0.000001535 -0.000002223 -0.000001829 45 1 0.000000584 0.000002746 0.000001262 46 1 0.000000617 -0.000000697 0.000000149 47 1 0.000000504 -0.000000348 -0.000002112 48 1 0.000002144 0.000000011 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854124 RMS 0.001679478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439058 RMS 0.000895875 Search for a local minimum. Step number 97 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313993 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84226 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06296 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61857 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86073 0.00000 0.00000 0.00000 0.00000 1.86073 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26121 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89899 0.00000 0.00000 0.00001 0.00001 1.89900 A26 1.93043 -0.00000 0.00000 -0.00001 -0.00001 1.93042 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91474 0.00000 0.00000 0.00001 0.00001 1.91475 A29 1.89031 -0.00000 0.00000 -0.00001 -0.00001 1.89030 A30 1.91567 -0.00000 0.00000 -0.00001 -0.00001 1.91567 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98114 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11216 0.00000 0.00000 0.00000 0.00000 2.11216 A44 2.24372 0.00000 0.00000 0.00001 0.00001 2.24373 A45 1.99056 0.00001 0.00000 0.00002 0.00002 1.99058 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20934 -0.00000 0.00000 -0.00001 -0.00001 2.20933 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07665 0.00002 0.00000 0.00008 0.00008 2.07673 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08023 -0.00001 0.00000 -0.00003 -0.00003 2.08019 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09236 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07890 A65 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D2 -3.13974 -0.00000 0.00000 -0.00001 -0.00001 -3.13975 D3 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D4 -3.10420 -0.00000 0.00000 -0.00001 -0.00001 -3.10421 D5 1.19129 -0.00001 0.00000 -0.00002 -0.00002 1.19127 D6 -0.92676 -0.00001 0.00000 -0.00002 -0.00002 -0.92678 D7 -3.03034 -0.00000 0.00000 -0.00001 -0.00001 -3.03036 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04841 -0.00000 0.00000 -0.00001 -0.00001 3.04841 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12933 0.00000 0.00000 0.00000 0.00000 3.12933 D12 -3.03861 0.00000 0.00000 0.00001 0.00001 -3.03860 D13 0.10580 0.00000 0.00000 0.00002 0.00002 0.10582 D14 -1.58834 0.00000 0.00000 0.00002 0.00002 -1.58832 D15 2.55464 0.00000 0.00000 0.00002 0.00002 2.55466 D16 0.50239 0.00001 0.00000 0.00002 0.00002 0.50240 D17 1.42442 0.00000 0.00000 0.00000 0.00000 1.42443 D18 -0.71579 0.00000 0.00000 0.00000 0.00000 -0.71578 D19 -2.76804 0.00000 0.00000 0.00000 0.00000 -2.76803 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13412 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D26 -0.00708 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D27 3.13177 0.00000 0.00000 0.00001 0.00001 3.13178 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14078 D30 0.88130 0.00000 0.00000 0.00000 0.00000 0.88130 D31 3.00773 0.00000 0.00000 0.00001 0.00001 3.00774 D32 -1.16143 0.00000 0.00000 0.00000 0.00000 -1.16143 D33 3.01125 0.00000 0.00000 0.00000 0.00000 3.01126 D34 -1.14550 0.00000 0.00000 0.00001 0.00001 -1.14549 D35 0.96853 0.00000 0.00000 0.00000 0.00000 0.96853 D36 -1.17280 0.00000 0.00000 0.00000 0.00000 -1.17280 D37 0.95363 0.00000 0.00000 0.00001 0.00001 0.95364 D38 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D39 -1.02041 0.00000 0.00000 0.00001 0.00001 -1.02039 D40 1.09900 0.00000 0.00000 0.00001 0.00001 1.09901 D41 -3.11894 0.00000 0.00000 0.00001 0.00001 -3.11893 D42 3.14081 0.00000 0.00000 0.00001 0.00001 3.14082 D43 -1.02297 0.00000 0.00000 0.00001 0.00001 -1.02296 D44 1.04228 0.00000 0.00000 0.00001 0.00001 1.04229 D45 1.04584 0.00000 0.00000 0.00001 0.00001 1.04585 D46 -3.11794 0.00000 0.00000 0.00001 0.00001 -3.11793 D47 -1.05269 0.00000 0.00000 0.00001 0.00001 -1.05268 D48 -0.04970 0.00001 0.00000 0.00003 0.00003 -0.04967 D49 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D50 2.02643 0.00001 0.00000 0.00003 0.00003 2.02646 D51 -1.06796 0.00000 0.00000 0.00001 0.00001 -1.06795 D52 -2.15232 0.00001 0.00000 0.00003 0.00003 -2.15229 D53 1.03647 0.00000 0.00000 0.00001 0.00001 1.03648 D54 0.99794 0.00000 0.00000 0.00001 0.00001 0.99795 D55 3.09719 0.00000 0.00000 0.00001 0.00001 3.09719 D56 -1.08705 0.00000 0.00000 0.00001 0.00001 -1.08704 D57 -1.12091 -0.00000 0.00000 -0.00000 -0.00000 -1.12092 D58 0.97833 -0.00000 0.00000 -0.00000 -0.00000 0.97833 D59 3.07728 -0.00000 0.00000 -0.00000 -0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 0.00000 0.00000 0.00000 0.00000 -1.10022 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99873 D63 2.33451 0.00001 0.00000 0.00004 0.00004 2.33455 D64 -0.80408 0.00001 0.00000 0.00003 0.00003 -0.80405 D65 -1.81702 0.00001 0.00000 0.00004 0.00004 -1.81697 D66 1.32758 0.00001 0.00000 0.00003 0.00003 1.32761 D67 0.27197 0.00001 0.00000 0.00004 0.00004 0.27201 D68 -2.86662 0.00001 0.00000 0.00003 0.00003 -2.86660 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D71 3.09556 0.00000 0.00000 0.00000 0.00000 3.09556 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84510 0.00001 0.00000 0.00004 0.00004 2.84514 D74 -0.29602 0.00001 0.00000 0.00005 0.00005 -0.29598 D75 -0.31152 0.00001 0.00000 0.00005 0.00005 -0.31147 D76 2.83054 0.00002 0.00000 0.00005 0.00005 2.83060 D77 3.12834 0.00000 0.00000 0.00001 0.00001 3.12835 D78 -0.03730 0.00000 0.00000 0.00001 0.00001 -0.03729 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01372 D80 3.10383 0.00000 0.00000 0.00000 0.00000 3.10383 D81 -3.13172 -0.00000 0.00000 -0.00001 -0.00001 -3.13172 D82 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00347 D83 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11070 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D90 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D91 0.01090 -0.00000 0.00000 -0.00000 -0.00000 0.01090 D92 -3.12721 -0.00000 0.00000 -0.00000 -0.00000 -3.12721 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09762 -0.00000 0.00000 -0.00001 -0.00001 -3.09763 D102 0.02922 -0.00000 0.00000 -0.00001 -0.00001 0.02921 D103 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D104 3.12600 0.00000 0.00000 0.00000 0.00000 3.12600 D105 -0.03520 0.00000 0.00000 0.00001 0.00001 -0.03519 D106 3.09473 0.00000 0.00000 0.00001 0.00001 3.09474 D107 -3.13089 -0.00000 0.00000 -0.00001 -0.00001 -3.13090 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12439 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13151 0.00000 0.00000 0.00001 0.00001 3.13152 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00997 0.00000 0.00000 0.00001 0.00001 -0.00996 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032989 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.157725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996668 7.964070 6.677994 2 9 0 -2.064449 10.762132 2.811405 3 9 0 2.430308 9.545257 0.020976 4 8 0 1.047736 8.400384 4.457178 5 7 0 1.087482 11.117476 5.117414 6 7 0 2.049714 10.817413 6.013535 7 7 0 2.793621 12.358434 4.529284 8 7 0 -0.521933 7.364253 6.469111 9 7 0 3.798241 4.338699 11.941243 10 6 0 3.046529 11.589573 5.619584 11 6 0 1.552194 12.026674 4.237186 12 6 0 -0.157181 10.396970 5.118825 13 6 0 -0.093667 9.162079 4.176112 14 6 0 -1.385516 8.298470 4.350477 15 6 0 -1.352576 7.072090 3.431534 16 6 0 -1.510954 7.858081 5.780396 17 6 0 -2.201551 7.297602 8.045542 18 6 0 -0.884169 7.047779 7.757897 19 6 0 3.018686 4.797050 11.243335 20 6 0 0.116976 6.480430 8.667581 21 6 0 -0.083365 6.467702 10.055165 22 6 0 0.862978 5.914746 10.902984 23 6 0 2.039925 5.368024 10.371711 24 6 0 2.255465 5.386650 8.987119 25 6 0 1.300475 5.938758 8.147073 26 6 0 0.035948 9.647110 2.741301 27 6 0 1.181421 9.353298 2.002373 28 6 0 1.318762 9.842088 0.710597 29 6 0 0.345134 10.629717 0.111113 30 6 0 -0.802749 10.930527 0.838342 31 6 0 -0.936859 10.438603 2.127369 32 1 0 3.991434 11.602884 6.144755 33 1 0 0.956744 12.408352 3.419725 34 1 0 0.911095 8.008627 5.339351 35 1 0 -2.250440 8.919700 4.100414 36 1 0 -2.739481 7.102996 8.962547 37 1 0 -0.977778 6.914268 10.479258 38 1 0 0.706924 5.909921 11.976994 39 1 0 3.169771 4.965932 8.580964 40 1 0 1.459216 5.950882 7.074034 41 1 0 1.964554 8.754217 2.450340 42 1 0 0.489778 10.996403 -0.899393 43 1 0 -1.596271 11.541475 0.420736 44 1 0 -0.967500 11.065440 4.822401 45 1 0 -0.325851 10.072476 6.147414 46 1 0 -0.458892 6.479313 3.637550 47 1 0 -2.235492 6.446374 3.587691 48 1 0 -1.327129 7.381612 2.383416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862992 0.000000 3 F 8.733162 5.428639 0.000000 4 O 4.634609 4.239353 4.785617 0.000000 5 N 5.390702 3.921557 5.499885 2.796440 0.000000 6 N 5.835156 5.213734 6.137914 3.044377 1.348689 7 N 7.579897 5.394454 5.326425 4.326600 2.190156 8 N 2.554942 5.225299 7.419633 2.754143 4.301626 9 N 9.328231 12.608948 13.079459 8.948396 9.993232 10 C 7.126341 5.890044 5.991941 3.939198 2.076756 11 C 6.569204 4.088035 4.970407 3.667813 1.348109 12 C 4.051259 3.015825 5.780016 2.424037 1.438165 13 C 4.015228 2.882113 4.876723 1.400706 2.470777 14 C 2.850434 2.983173 5.904199 2.437722 3.827624 15 C 3.746754 3.808901 5.662038 2.928790 5.016096 16 C 1.739041 4.189842 7.179904 2.931193 4.220790 17 C 1.716560 6.278371 9.534135 4.964912 5.829504 18 C 2.543312 6.297401 8.779698 4.056667 5.236602 19 C 8.188825 11.511642 12.199713 7.932250 9.011341 20 C 3.981762 7.575380 9.460890 4.720172 5.920115 21 C 4.704438 8.650947 10.792351 6.029271 6.882781 22 C 6.078417 9.876266 11.578222 6.910930 7.784063 23 C 6.763895 10.153842 11.168679 6.720219 7.846719 24 C 6.289678 9.257262 9.885155 5.573290 7.012929 25 C 4.972476 7.940843 8.961965 4.442837 6.003609 26 C 5.246612 2.379045 3.625397 2.349952 2.985567 27 C 6.422446 3.629740 2.350001 2.636662 3.581148 28 C 7.599981 4.087296 1.341351 4.023535 4.593488 29 C 7.835639 3.621491 2.352048 4.934760 5.084490 30 C 6.907581 2.348025 3.611055 4.787681 4.681706 31 C 5.574434 1.357953 4.070967 3.677086 3.674125 32 H 7.896765 6.963606 6.646173 4.665756 3.118331 33 H 6.782140 3.493952 4.681901 4.141062 2.136726 34 H 4.130928 4.777673 5.740588 0.974871 3.121749 35 H 2.848509 2.256256 6.240396 3.357817 4.123861 36 H 2.454949 7.188984 10.613343 6.026987 6.748833 37 H 4.430306 8.647710 11.309855 6.525082 7.119104 38 H 6.783475 10.734640 12.614757 7.928820 8.620749 39 H 7.115835 9.709830 9.736037 5.770971 7.360272 40 H 4.905577 7.330371 7.975474 3.607951 5.537170 41 H 6.565905 4.516077 2.597014 2.234536 3.669813 42 H 8.875086 4.510984 2.592019 5.978586 6.047634 43 H 7.342493 2.557706 4.511988 5.757612 5.425964 44 H 4.144786 2.310714 6.075339 3.361114 2.076702 45 H 3.443858 3.824566 6.738518 2.745821 2.037262 46 H 4.229552 4.647888 5.552216 2.575313 5.108212 47 H 3.526012 4.388353 6.640348 3.918387 5.933077 48 H 4.644353 3.486363 4.937693 3.313362 5.221281 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329576 6.300609 0.000000 9 N 8.953704 10.966428 7.600138 0.000000 10 C 1.321010 1.357889 5.595440 9.649021 0.000000 11 C 2.205731 1.317773 5.569710 11.113153 2.082094 12 C 2.418194 3.591954 3.339714 9.944516 3.454970 13 C 3.272664 4.321787 2.945070 9.935250 4.223406 14 C 4.572925 5.829276 2.471265 10.008539 5.664363 15 C 5.680647 6.807454 3.162626 10.315885 6.674379 16 C 4.635769 6.351993 1.302443 8.861695 5.892414 17 C 5.881443 7.932706 2.304494 7.741389 7.200599 18 C 5.085333 7.221713 1.375624 6.838454 6.375787 19 C 8.033337 10.114528 6.474545 1.142307 8.818488 20 C 5.439564 7.670779 2.454102 5.371740 6.631433 21 C 6.309103 8.573980 3.722355 4.812152 7.463523 22 C 7.025041 9.266744 4.866033 3.489652 8.055177 23 C 6.977796 9.141545 5.077237 2.571889 7.893265 24 C 6.194975 8.292627 4.238539 3.493596 7.102276 25 C 5.377232 7.518651 2.858104 4.816093 6.431844 26 C 4.016512 4.260624 4.406726 11.268230 4.595788 27 C 4.357405 4.244444 5.177785 11.435693 4.643680 28 C 5.441204 4.805161 6.533629 12.750001 5.489720 29 C 6.146495 5.338893 7.199945 13.836648 6.209839 30 C 5.910326 5.347508 6.671037 13.707506 6.173455 31 C 4.915832 4.834400 5.336152 12.487679 5.421040 32 H 2.098681 2.148339 6.200136 9.295428 1.081124 33 H 3.233190 2.146562 6.076856 12.075167 3.142766 34 H 3.104876 4.808423 1.935238 8.086344 4.178730 35 H 5.074709 6.119752 3.319319 10.911036 6.123232 36 H 6.740175 8.825455 3.347088 7.697778 8.048769 37 H 6.659049 8.903066 4.060980 5.619725 7.853023 38 H 7.838968 10.070055 5.827688 3.467889 8.840185 39 H 6.487376 8.438405 4.882678 3.475611 7.256554 40 H 5.015623 7.022329 2.507688 5.635591 6.035712 41 H 4.118299 4.242610 4.925966 10.627156 4.387940 42 H 7.089006 6.052549 8.277133 14.837550 7.027509 43 H 6.715420 6.067845 7.428743 14.618578 6.970360 44 H 3.253290 3.987954 4.075411 10.892164 4.125850 45 H 2.493224 4.192261 2.734303 9.135250 3.735390 46 H 5.545947 6.777765 2.967294 9.573752 6.506243 47 H 6.584352 7.818633 3.475826 10.518083 7.647276 48 H 6.032044 6.808383 4.164318 11.264137 6.878124 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304314 1.554895 0.000000 14 C 4.747893 2.550073 1.563681 0.000000 15 C 5.799541 3.915450 2.550942 1.532823 0.000000 16 C 5.398291 2.952344 2.506560 1.501448 2.481938 17 C 7.138508 4.727706 4.784552 3.914225 4.696880 18 C 6.566633 4.325540 4.233715 3.664163 4.351714 19 C 10.173701 8.885655 8.870505 8.897665 9.236232 20 C 7.242173 5.292269 5.235351 4.919363 5.470450 21 C 8.211340 6.309679 6.467073 6.131132 6.771164 22 C 9.069925 7.388339 7.530681 7.326201 7.878496 23 C 9.066857 7.596735 7.571824 7.521730 7.910686 24 C 8.194289 6.774058 6.551188 6.575248 6.835436 25 C 7.239703 5.583073 5.301128 5.215067 5.528058 26 C 3.193587 2.500442 1.520111 2.535515 3.005852 27 C 3.504112 3.548715 2.527361 3.635301 3.696965 28 C 4.154966 4.681749 3.803572 4.790052 4.713007 29 C 4.520284 5.038221 4.344045 5.138294 5.154040 30 C 4.277784 4.361648 3.843295 4.427463 4.681292 31 C 3.628869 3.091673 2.556919 3.118280 3.634154 32 H 3.125429 4.440470 5.149867 6.561264 7.513196 33 H 1.080963 2.858920 3.494821 4.821163 5.814533 34 H 4.215505 2.625649 1.921750 2.517202 3.105008 35 H 4.912435 2.757031 2.171670 1.093870 2.160375 36 H 8.061645 5.682670 5.843810 4.953137 5.702329 37 H 8.455822 6.444908 6.750108 6.296366 7.059447 38 H 9.901201 8.241042 8.489478 8.261189 8.866627 39 H 8.446244 7.249220 6.903651 7.053614 7.169669 40 H 6.706087 5.118914 4.595779 4.584914 4.736147 41 H 3.751244 3.784337 2.716783 3.878297 3.846511 42 H 5.345525 6.082502 5.428251 6.193279 6.127923 43 H 4.971272 5.045088 4.692781 5.099447 5.394413 44 H 2.759584 1.091483 2.191816 2.837883 4.246133 45 H 3.315858 1.091669 2.183750 2.738425 4.175223 46 H 5.931042 4.199196 2.760557 2.162459 1.092016 47 H 6.775556 4.719212 3.508377 2.175904 1.093365 48 H 5.770925 4.235992 2.811628 2.171028 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433505 0.000000 18 C 2.227097 1.371367 0.000000 19 C 7.728600 6.612830 5.696168 0.000000 20 C 3.589417 2.535798 1.466867 4.229445 0.000000 21 C 4.716441 3.035463 2.501043 3.718272 1.402030 22 C 5.971015 4.412325 3.771983 2.451970 2.423540 23 C 6.315798 5.208115 4.266606 1.429585 2.799864 24 C 5.529643 4.939969 3.758674 2.453701 2.423137 25 C 4.145973 3.757785 2.480736 3.720563 1.401786 26 C 3.850925 6.217842 5.724454 10.232516 6.719763 27 C 4.874219 7.224283 6.535146 10.465673 7.335625 28 C 6.135669 8.524577 7.894651 11.801726 8.721159 29 C 6.577826 8.974617 8.533158 12.848901 9.512191 30 C 5.862199 8.191368 7.934898 12.668338 9.052416 31 C 4.509245 6.818365 6.572923 11.426911 7.716999 32 H 6.665777 7.778272 6.864599 8.559272 6.900406 33 H 5.689224 7.582399 7.137538 11.108213 7.961498 34 H 2.466476 4.185402 3.161577 7.043663 3.747415 35 H 2.120428 4.265867 4.329893 9.786790 5.693304 36 H 3.493639 1.080805 2.212784 6.608773 2.938357 37 H 4.822278 2.750916 2.726241 4.586737 2.160759 38 H 6.863828 5.083425 4.650492 2.668516 3.409654 39 H 6.173888 5.880006 4.630978 2.671998 3.408924 40 H 3.759364 4.019788 2.676248 4.598516 2.149749 41 H 4.896068 7.126320 6.260776 9.699852 6.872971 42 H 7.646671 10.046703 9.613951 13.866262 10.585839 43 H 6.503893 8.747255 8.633327 13.561480 9.826486 44 H 3.391202 5.109611 4.976513 9.818900 6.081432 45 H 2.538251 3.849814 3.471912 8.061295 4.410230 46 H 2.756742 4.810078 4.181062 8.530623 5.062888 47 H 2.706627 4.538521 4.424747 9.430565 5.598263 48 H 3.435155 5.729864 5.403028 10.201188 6.510629 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789179 2.426611 1.401392 0.000000 25 C 2.415700 2.790524 2.412786 1.386545 0.000000 26 C 7.975931 9.012635 8.974946 7.879594 6.676321 27 C 8.647185 9.547037 9.309417 8.103983 7.030689 28 C 10.033613 10.932361 10.671197 9.446118 8.398660 29 C 10.788427 11.788283 11.654939 10.484398 9.353846 30 C 10.265678 11.367925 11.397691 10.319390 9.097189 31 C 8.907663 10.035742 10.126263 9.097765 7.841626 32 H 7.633177 8.048783 7.781326 7.052247 6.582770 33 H 8.966728 9.908324 9.953372 9.054659 8.020076 34 H 5.059872 5.944802 5.794108 4.689168 3.509882 35 H 6.794672 8.062139 8.387539 7.527649 6.153898 36 H 2.941491 4.260863 5.276230 5.281660 4.282720 37 H 1.085933 2.137048 3.392487 3.874784 3.403108 38 H 2.151535 1.085299 2.155801 3.407513 3.875749 39 H 3.874465 3.407832 2.155228 1.085322 2.151493 40 H 3.396145 3.875263 3.398767 2.147618 1.084785 41 H 8.200944 8.984612 8.615109 7.358982 6.389098 42 H 11.867602 12.855296 12.693282 11.503482 10.395940 43 H 10.993374 12.148478 12.261946 11.229454 9.973859 44 H 7.021589 8.176417 8.502941 7.744742 6.517670 45 H 5.322003 6.427712 6.750812 6.056739 4.871468 46 H 6.428603 7.406255 7.268286 6.097502 4.870665 47 H 6.816181 7.962202 8.091042 7.102502 5.792124 48 H 7.825466 8.918033 8.899688 7.773271 6.496604 26 27 28 29 30 26 C 0.000000 27 C 1.394435 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391756 0.000000 31 C 1.396326 2.383405 2.729633 2.396939 1.386205 32 H 5.572649 5.487817 6.306636 7.116698 7.182915 33 H 2.988743 3.375310 3.749152 3.805854 3.455911 34 H 3.193802 3.607858 4.995311 5.875790 5.633280 35 H 2.757514 4.045670 5.008079 5.057241 4.096382 36 H 7.271823 8.299479 9.595136 10.015013 9.187144 37 H 8.268739 9.081222 10.453371 11.092930 10.445489 38 H 9.985731 10.562909 11.948556 12.775230 12.310775 39 H 8.113934 8.153550 9.441706 10.573335 10.550142 40 H 5.870295 6.113538 7.460197 8.462562 8.294408 41 H 2.145096 1.082991 2.151097 3.407639 3.872057 42 H 3.909119 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711004 3.937239 4.861123 4.910102 3.989746 45 H 3.451585 4.468831 5.684788 6.098989 5.399067 46 H 3.329124 3.691100 4.799517 5.505277 5.269451 47 H 4.015038 4.758018 5.695723 6.020514 5.451541 48 H 2.668060 3.213341 3.981583 4.302327 3.906025 31 32 33 34 35 31 C 0.000000 32 H 6.463979 0.000000 33 H 3.022554 4.157392 0.000000 34 H 4.431315 4.801651 4.800482 0.000000 35 H 2.815221 7.095055 4.787490 3.515725 0.000000 36 H 7.816353 8.572874 8.516558 5.222492 5.213435 37 H 9.065135 8.090990 9.152286 5.584273 6.806694 38 H 10.964767 8.787084 10.747970 6.964521 8.935619 39 H 9.405500 7.117540 9.323384 4.986749 8.067608 40 H 7.095796 6.262653 7.436758 2.746612 5.605163 41 H 3.370409 5.086438 3.912555 3.164185 4.529492 42 H 3.392303 7.889832 4.567980 6.930097 6.067913 43 H 2.136293 7.999413 4.032778 6.554439 4.565267 44 H 2.767140 5.160280 2.733793 3.624978 2.602192 45 H 4.082664 4.580514 3.813352 2.538204 3.036963 46 H 4.264396 7.234810 6.099589 2.666795 3.062577 47 H 4.444871 8.479551 6.764892 3.925552 2.525955 48 H 3.092420 7.762340 5.617662 3.760365 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332301 0.000000 38 H 4.731600 2.467823 0.000000 39 H 6.295389 4.960010 4.299972 0.000000 40 H 4.745831 4.296813 4.960508 2.483337 0.000000 41 H 8.201421 8.746785 10.021417 7.306723 5.430709 42 H 11.083528 12.177490 13.846329 11.551022 9.485391 43 H 9.693789 11.089069 13.060100 11.512699 9.211792 44 H 5.998474 7.016578 8.976151 8.273319 6.092414 45 H 4.750620 5.400385 7.237230 6.649687 4.586135 46 H 5.826290 6.875129 8.439767 6.316238 3.970870 47 H 5.438219 7.021002 8.906515 7.506088 5.104015 48 H 6.734785 8.116841 9.916652 8.029148 5.640266 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423275 5.904859 4.471758 0.000000 45 H 4.544460 7.153767 6.047046 1.775767 0.000000 46 H 3.529554 6.472089 6.104671 4.763940 4.384968 47 H 4.925454 6.947215 6.033097 4.946523 4.831928 48 H 3.567029 5.210058 4.607495 4.432671 4.734025 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772238 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344539 0.0740554 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9045469039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8501993977 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000212 -0.000321 Rot= 1.000000 0.000001 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156620 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004517 -0.000000758 -0.000030605 2 9 0.000001520 -0.000000211 -0.000004825 3 9 0.000007153 -0.000000429 -0.000003964 4 8 0.000001726 0.000002027 -0.000015502 5 7 -0.000002116 0.000014350 0.000009499 6 7 0.000000709 0.000000157 -0.000007221 7 7 0.000005991 0.000003295 0.000000460 8 7 -0.000005761 0.000011870 0.000003786 9 7 0.035469814 -0.020849420 0.031750566 10 6 -0.000003136 0.000000719 -0.000001186 11 6 -0.000002004 -0.000007644 0.000000967 12 6 -0.000006744 -0.000011058 0.000001385 13 6 -0.000001865 -0.000018251 -0.000000255 14 6 0.000000530 -0.000012084 -0.000002222 15 6 -0.000003772 0.000002602 -0.000001721 16 6 -0.000022911 0.000015642 0.000002220 17 6 0.000030714 0.000000317 -0.000002778 18 6 -0.000042667 0.000002093 -0.000009738 19 6 -0.034513463 0.020292316 -0.030896388 20 6 0.000092114 -0.000048723 0.000084683 21 6 -0.000080884 0.000048644 -0.000153188 22 6 0.000460636 -0.000214274 -0.000206746 23 6 -0.001132352 0.000664410 -0.001017271 24 6 -0.000086393 -0.000006872 0.000546512 25 6 -0.000141924 0.000083308 -0.000051596 26 6 0.000011900 0.000020493 0.000010253 27 6 -0.000006055 -0.000009107 -0.000005344 28 6 -0.000006302 0.000001778 0.000003981 29 6 0.000001391 -0.000001535 -0.000001099 30 6 -0.000000795 -0.000000415 -0.000000192 31 6 0.000000313 0.000003657 0.000002728 32 1 -0.000001102 0.000001367 0.000001286 33 1 -0.000002116 0.000002652 0.000002867 34 1 -0.000004175 -0.000001747 0.000016285 35 1 0.000005833 0.000004962 -0.000002183 36 1 0.000002958 -0.000001579 -0.000004050 37 1 -0.000014246 0.000005400 -0.000014299 38 1 -0.000011870 0.000001058 0.000018090 39 1 0.000014926 -0.000003585 -0.000013662 40 1 -0.000015089 0.000005607 -0.000006584 41 1 0.000000382 0.000001376 0.000002164 42 1 0.000001033 0.000000884 0.000000117 43 1 0.000000390 0.000000162 -0.000000233 44 1 -0.000000803 -0.000001801 -0.000001399 45 1 -0.000000650 -0.000000281 -0.000000978 46 1 0.000000465 -0.000000831 0.000001364 47 1 0.000000785 0.000001082 -0.000000187 48 1 0.000002428 -0.000001623 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035469814 RMS 0.006044915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970348 RMS 0.003224498 Search for a local minimum. Step number 98 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313748 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89661 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64931 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61857 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86073 -0.00001 0.00000 -0.00001 -0.00001 1.86073 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93042 0.00000 0.00000 0.00000 0.00000 1.93042 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91475 -0.00001 0.00000 -0.00001 -0.00001 1.91474 A29 1.89030 0.00000 0.00000 0.00000 0.00000 1.89030 A30 1.91567 0.00001 0.00000 0.00000 0.00000 1.91567 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92705 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98114 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11216 -0.00001 0.00000 -0.00001 -0.00001 2.11215 A44 2.24373 -0.00001 0.00000 -0.00001 -0.00001 2.24372 A45 1.99058 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20933 0.00001 0.00000 0.00001 0.00001 2.20934 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07673 -0.00009 0.00000 -0.00009 -0.00009 2.07665 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09493 A53 2.08019 0.00003 0.00000 0.00003 0.00003 2.08023 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09236 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10642 A64 2.07890 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09781 0.00003 0.00000 0.00003 0.00003 2.09784 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D2 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10421 -0.00000 0.00000 -0.00000 -0.00000 -3.10421 D5 1.19127 -0.00000 0.00000 -0.00000 -0.00000 1.19127 D6 -0.92678 -0.00000 0.00000 -0.00000 -0.00000 -0.92678 D7 -3.03036 -0.00000 0.00000 -0.00000 -0.00000 -3.03036 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01226 D9 3.04841 -0.00000 0.00000 -0.00000 -0.00000 3.04840 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01508 D11 3.12933 0.00000 0.00000 0.00000 0.00000 3.12933 D12 -3.03860 0.00000 0.00000 0.00000 0.00000 -3.03859 D13 0.10582 0.00000 0.00000 0.00000 0.00000 0.10582 D14 -1.58832 0.00000 0.00000 0.00000 0.00000 -1.58832 D15 2.55466 0.00001 0.00000 0.00000 0.00000 2.55466 D16 0.50240 0.00000 0.00000 0.00000 0.00000 0.50241 D17 1.42443 0.00000 0.00000 0.00000 0.00000 1.42443 D18 -0.71578 0.00000 0.00000 0.00000 0.00000 -0.71578 D19 -2.76803 0.00000 0.00000 0.00000 0.00000 -2.76803 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D26 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D27 3.13178 0.00000 0.00000 0.00000 0.00000 3.13178 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D30 0.88130 0.00001 0.00000 0.00001 0.00001 0.88131 D31 3.00774 0.00000 0.00000 0.00000 0.00000 3.00774 D32 -1.16143 0.00001 0.00000 0.00001 0.00001 -1.16142 D33 3.01126 0.00000 0.00000 0.00000 0.00000 3.01126 D34 -1.14549 -0.00000 0.00000 -0.00000 -0.00000 -1.14549 D35 0.96853 0.00000 0.00000 0.00000 0.00000 0.96853 D36 -1.17280 0.00000 0.00000 0.00000 0.00000 -1.17280 D37 0.95364 -0.00000 0.00000 -0.00000 -0.00000 0.95364 D38 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D39 -1.02039 0.00000 0.00000 0.00000 0.00000 -1.02039 D40 1.09901 0.00000 0.00000 0.00000 0.00000 1.09901 D41 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11893 D42 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D43 -1.02296 0.00000 0.00000 0.00000 0.00000 -1.02296 D44 1.04229 0.00000 0.00000 0.00000 0.00000 1.04229 D45 1.04585 0.00000 0.00000 0.00000 0.00000 1.04585 D46 -3.11793 0.00000 0.00000 0.00000 0.00000 -3.11793 D47 -1.05268 0.00000 0.00000 0.00000 0.00000 -1.05268 D48 -0.04967 0.00001 0.00000 0.00001 0.00001 -0.04966 D49 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D50 2.02646 0.00001 0.00000 0.00001 0.00001 2.02647 D51 -1.06795 0.00000 0.00000 0.00000 0.00000 -1.06795 D52 -2.15229 0.00001 0.00000 0.00001 0.00001 -2.15228 D53 1.03648 0.00001 0.00000 0.00000 0.00000 1.03648 D54 0.99795 -0.00000 0.00000 -0.00000 -0.00000 0.99795 D55 3.09719 -0.00000 0.00000 -0.00000 -0.00000 3.09719 D56 -1.08704 -0.00000 0.00000 -0.00000 -0.00000 -1.08705 D57 -1.12092 0.00001 0.00000 0.00001 0.00001 -1.12091 D58 0.97833 0.00000 0.00000 0.00000 0.00000 0.97833 D59 3.07728 0.00000 0.00000 0.00000 0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 -0.00000 0.00000 -0.00000 -0.00000 -1.10022 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.33455 0.00001 0.00000 0.00001 0.00001 2.33457 D64 -0.80405 0.00001 0.00000 0.00001 0.00001 -0.80404 D65 -1.81697 0.00001 0.00000 0.00001 0.00001 -1.81696 D66 1.32761 0.00001 0.00000 0.00001 0.00001 1.32762 D67 0.27201 0.00001 0.00000 0.00001 0.00001 0.27202 D68 -2.86660 0.00001 0.00000 0.00001 0.00001 -2.86659 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D71 3.09556 0.00000 0.00000 0.00000 0.00000 3.09556 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84514 0.00001 0.00000 0.00001 0.00001 2.84515 D74 -0.29598 0.00001 0.00000 0.00001 0.00001 -0.29597 D75 -0.31147 0.00001 0.00000 0.00001 0.00001 -0.31146 D76 2.83060 0.00001 0.00000 0.00001 0.00001 2.83061 D77 3.12835 0.00000 0.00000 0.00000 0.00000 3.12835 D78 -0.03729 0.00000 0.00000 0.00000 0.00000 -0.03729 D79 -0.01372 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10383 0.00000 0.00000 0.00000 0.00000 3.10384 D81 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13173 D82 0.00347 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D83 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01033 D84 -3.13766 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D90 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D91 0.01090 -0.00000 0.00000 -0.00000 -0.00000 0.01090 D92 -3.12721 -0.00000 0.00000 -0.00000 -0.00000 -3.12721 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09763 -0.00000 0.00000 -0.00000 -0.00000 -3.09764 D102 0.02921 -0.00000 0.00000 -0.00000 -0.00000 0.02921 D103 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D104 3.12600 0.00000 0.00000 0.00000 0.00000 3.12600 D105 -0.03519 0.00000 0.00000 0.00000 0.00000 -0.03519 D106 3.09474 0.00000 0.00000 0.00000 0.00000 3.09475 D107 -3.13090 -0.00000 0.00000 -0.00000 -0.00000 -3.13090 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12439 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00198 D121 3.13152 0.00000 0.00000 0.00000 0.00000 3.13152 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00996 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.029009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997228 7.964514 6.677371 2 9 0 -2.064514 10.762542 2.810823 3 9 0 2.430392 9.545298 0.020790 4 8 0 1.047355 8.400552 4.456876 5 7 0 1.087243 11.117648 5.117108 6 7 0 2.049387 10.817522 6.013299 7 7 0 2.793513 12.358491 4.529105 8 7 0 -0.522515 7.364561 6.468678 9 7 0 3.815730 4.327911 11.957757 10 6 0 3.046285 11.589614 5.619423 11 6 0 1.552084 12.026813 4.236916 12 6 0 -0.157473 10.397225 5.118420 13 6 0 -0.093967 9.162330 4.175714 14 6 0 -1.385888 8.298812 4.349973 15 6 0 -1.352958 7.072428 3.431037 16 6 0 -1.511464 7.858442 5.779886 17 6 0 -2.202228 7.298001 8.044982 18 6 0 -0.884844 7.048104 7.757445 19 6 0 3.018182 4.796905 11.243631 20 6 0 0.116231 6.480697 8.667220 21 6 0 -0.084150 6.467953 10.054724 22 6 0 0.862213 5.914906 10.902586 23 6 0 2.039019 5.368203 10.371502 24 6 0 2.254603 5.386829 8.987121 25 6 0 1.299703 5.938985 8.146884 26 6 0 0.035803 9.647352 2.740913 27 6 0 1.181315 9.353448 2.002083 28 6 0 1.318806 9.842221 0.710316 29 6 0 0.345293 10.629924 0.110744 30 6 0 -0.802629 10.930827 0.837874 31 6 0 -0.936889 10.438919 2.126891 32 1 0 3.991151 11.602861 6.144667 33 1 0 0.956720 12.408530 3.419411 34 1 0 0.910605 8.008806 5.339046 35 1 0 -2.250750 8.920098 4.099837 36 1 0 -2.740231 7.103427 8.961948 37 1 0 -0.978566 6.914550 10.478789 38 1 0 0.706094 5.910081 11.976596 39 1 0 3.168936 4.966063 8.581047 40 1 0 1.458562 5.951081 7.073860 41 1 0 1.964362 8.754307 2.450121 42 1 0 0.490053 10.996594 -0.899751 43 1 0 -1.596067 11.541836 0.420196 44 1 0 -0.967720 11.065752 4.821930 45 1 0 -0.326251 10.072742 6.146994 46 1 0 -0.459331 6.479591 3.637127 47 1 0 -2.235929 6.446775 3.587127 48 1 0 -1.327405 7.381942 2.382917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863036 0.000000 3 F 8.733156 5.428641 0.000000 4 O 4.634585 4.239365 4.785613 0.000000 5 N 5.390694 3.921559 5.499890 2.796445 0.000000 6 N 5.835150 5.213738 6.137906 3.044382 1.348687 7 N 7.579892 5.394440 5.326426 4.326611 2.190159 8 N 2.554936 5.225317 7.419605 2.754109 4.301596 9 N 9.355413 12.635195 13.100820 8.972933 10.016968 10 C 7.126335 5.890038 5.991932 3.939207 2.076756 11 C 6.569196 4.088020 4.970419 3.667820 1.348108 12 C 4.051250 3.015836 5.780022 2.424037 1.438168 13 C 4.015218 2.882128 4.876725 1.400705 2.470780 14 C 2.850431 2.983200 5.904197 2.437714 3.827625 15 C 3.746749 3.808926 5.662032 2.928782 5.016096 16 C 1.739030 4.189868 7.179895 2.931176 4.220779 17 C 1.716574 6.278410 9.534106 4.964868 5.829474 18 C 2.543331 6.297439 8.779670 4.056632 5.236573 19 C 8.189605 11.512379 12.200201 7.932873 9.011914 20 C 3.981814 7.575436 9.460860 4.720152 5.920091 21 C 4.704491 8.650979 10.792257 6.029191 6.882723 22 C 6.078538 9.876332 11.578101 6.910853 7.784017 23 C 6.763965 10.153903 11.168641 6.720219 7.846697 24 C 6.289764 9.257415 9.885285 5.573428 7.012990 25 C 4.972509 7.940919 8.961995 4.442876 6.003601 26 C 5.246611 2.379047 3.625402 2.349953 2.985565 27 C 6.422436 3.629740 2.350005 2.636658 3.581149 28 C 7.599979 4.087294 1.341355 4.023531 4.593490 29 C 7.835652 3.621489 2.352050 4.934759 5.084490 30 C 6.907606 2.348021 3.611058 4.787683 4.681705 31 C 5.574455 1.357951 4.070971 3.677091 3.674123 32 H 7.896758 6.963601 6.646157 4.665764 3.118331 33 H 6.782131 3.493925 4.681926 4.141067 2.136724 34 H 4.130888 4.777688 5.740593 0.974879 3.121755 35 H 2.848518 2.256289 6.240400 3.357812 4.123865 36 H 2.454956 7.189024 10.613312 6.026941 6.748802 37 H 4.430372 8.647777 11.309800 6.525029 7.119075 38 H 6.783589 10.734712 12.614647 7.928751 8.620708 39 H 7.115916 9.709977 9.736161 5.771100 7.360320 40 H 4.905628 7.330464 7.975503 3.607992 5.537163 41 H 6.565881 4.516077 2.597018 2.234527 3.669814 42 H 8.875101 4.510981 2.592020 5.978585 6.047635 43 H 7.342528 2.557701 4.511991 5.757615 5.425963 44 H 4.144785 2.310724 6.075351 3.361113 2.076703 45 H 3.443842 3.824582 6.738520 2.745817 2.037268 46 H 4.229539 4.647909 5.552202 2.575303 5.108210 47 H 3.526006 4.388380 6.640343 3.918376 5.933075 48 H 4.644355 3.486386 4.937691 3.313360 5.221286 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329548 6.300581 0.000000 9 N 8.976168 10.987266 7.627031 0.000000 10 C 1.321011 1.357888 5.595412 9.669480 0.000000 11 C 2.205727 1.317775 5.569678 11.135913 2.082092 12 C 2.418200 3.591960 3.339686 9.969927 3.454976 13 C 3.272667 4.321791 2.945048 9.960800 4.223410 14 C 4.572928 5.829277 2.471264 10.035101 5.664365 15 C 5.680648 6.807455 3.162632 10.341792 6.674379 16 C 4.635763 6.351986 1.302449 8.888743 5.892407 17 C 5.881411 7.932678 2.304474 7.768337 7.200567 18 C 5.085299 7.221683 1.375626 6.865673 6.375753 19 C 8.033851 10.114985 6.475305 1.168766 8.818922 20 C 5.439525 7.670743 2.454139 5.398927 6.631388 21 C 6.309029 8.573905 3.722338 4.838427 7.463439 22 C 7.024966 9.266659 4.866057 3.514996 8.055078 23 C 6.977759 9.141499 5.077297 2.599060 7.893212 24 C 6.195011 8.292672 4.238675 3.518963 7.102302 25 C 5.377204 7.518633 2.858167 4.842387 6.431812 26 C 4.016507 4.260618 4.406709 11.293118 4.595781 27 C 4.357398 4.244444 5.177758 11.459128 4.643673 28 C 5.441194 4.805156 6.533605 12.772908 5.489708 29 C 6.146486 5.338880 7.199931 13.860412 6.209823 30 C 5.910319 5.347490 6.671033 13.732427 6.173439 31 C 4.915827 4.834386 5.336150 12.513103 5.421029 32 H 2.098681 2.148337 6.200109 9.313844 1.081124 33 H 3.233185 2.146563 6.076824 12.098500 3.142763 34 H 3.104888 4.808441 1.935188 8.111478 4.178747 35 H 5.074715 6.119755 3.319322 10.937882 6.123237 36 H 6.740139 8.825425 3.347066 7.723923 8.048734 37 H 6.659001 8.903023 4.060971 5.644761 7.852966 38 H 7.838898 10.069977 5.827706 3.489048 8.840092 39 H 6.487394 8.438434 4.882797 3.496820 7.256561 40 H 5.015586 7.022305 2.507756 5.660687 6.035669 41 H 4.118291 4.242618 4.925926 10.649680 4.387938 42 H 7.088996 6.052535 8.277119 14.860921 7.027491 43 H 6.715413 6.067823 7.428746 14.643892 6.970343 44 H 3.253293 3.987956 4.075390 10.917872 4.125853 45 H 2.493236 4.192272 2.734272 9.161007 3.735402 46 H 5.545945 6.777764 2.967296 9.598893 6.506241 47 H 6.584351 7.818632 3.475839 10.544174 7.647275 48 H 6.032048 6.808387 4.164323 11.289663 6.878127 11 12 13 14 15 11 C 0.000000 12 C 2.520950 0.000000 13 C 3.304315 1.554894 0.000000 14 C 4.747889 2.550069 1.563677 0.000000 15 C 5.799538 3.915447 2.550939 1.532823 0.000000 16 C 5.398277 2.952329 2.506549 1.501447 2.481941 17 C 7.138479 4.727682 4.784529 3.914221 4.696875 18 C 6.566604 4.325521 4.233702 3.664175 4.351727 19 C 10.174235 8.886314 8.871181 8.898410 9.236964 20 C 7.242145 5.292267 5.235357 4.919403 5.470491 21 C 8.211277 6.309648 6.467034 6.131129 6.771152 22 C 9.069867 7.388337 7.530661 7.326234 7.878508 23 C 9.066827 7.596744 7.571844 7.521786 7.910749 24 C 8.194350 6.774145 6.551323 6.575406 6.835628 25 C 7.239695 5.583087 5.301175 5.215142 5.528156 26 C 3.193582 2.500441 1.520112 2.535516 3.005855 27 C 3.504116 3.548715 2.527358 3.635296 3.696958 28 C 4.154969 4.681753 3.803572 4.790050 4.713003 29 C 4.520281 5.038228 4.344049 5.138300 5.154044 30 C 4.277774 4.361655 3.843301 4.427476 4.681303 31 C 3.628857 3.091678 2.556927 3.118294 3.634167 32 H 3.125427 4.440475 5.149870 6.561266 7.513196 33 H 1.080963 2.858917 3.494819 4.821156 5.814528 34 H 4.215515 2.625645 1.921750 2.517190 3.104999 35 H 4.912434 2.757032 2.171668 1.093870 2.160373 36 H 8.061615 5.682645 5.843786 4.953131 5.702322 37 H 8.455791 6.444903 6.750096 6.296386 7.059456 38 H 9.901149 8.241043 8.489463 8.261223 8.866642 39 H 8.446293 7.249296 6.903778 7.053766 7.169860 40 H 6.706080 5.118937 4.595837 4.585007 4.736267 41 H 3.751254 3.784334 2.716776 3.878284 3.846494 42 H 5.345523 6.082509 5.428255 6.193286 6.127927 43 H 4.971258 5.045096 4.692789 5.099463 5.394429 44 H 2.759582 1.091483 2.191816 2.837881 4.246131 45 H 3.315861 1.091669 2.183748 2.738420 4.175217 46 H 5.931038 4.199192 2.760553 2.162458 1.092016 47 H 6.775552 4.719206 3.508372 2.175901 1.093364 48 H 5.770927 4.235995 2.811631 2.171032 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227115 1.371359 0.000000 19 C 7.729374 6.613585 5.696929 0.000000 20 C 3.589467 2.535827 1.466899 4.230173 0.000000 21 C 4.716453 3.035506 2.501036 3.718920 1.401957 22 C 5.971075 4.412442 3.772037 2.452435 2.423524 23 C 6.315866 5.208166 4.266655 1.430297 2.799881 24 C 5.529783 4.939994 3.758733 2.454159 2.423122 25 C 4.146041 3.757768 2.480736 3.721204 1.401715 26 C 3.850921 6.217828 5.724445 10.233163 6.719768 27 C 4.874207 7.224254 6.535122 10.466249 7.335608 28 C 6.135661 8.524556 7.894630 11.802280 8.721144 29 C 6.577828 8.974614 8.533153 12.849498 9.512194 30 C 5.862208 8.191381 7.934908 12.668993 9.052438 31 C 4.509254 6.818376 6.572935 11.427592 7.717026 32 H 6.665772 7.778236 6.864561 8.559623 6.900351 33 H 5.689207 7.582372 7.137511 11.108775 7.961478 34 H 2.466448 4.185339 3.161525 7.044311 3.747384 35 H 2.120429 4.265879 4.329914 9.787551 5.693352 36 H 3.493628 1.080802 2.212770 6.609496 2.938373 37 H 4.822303 2.750963 2.726231 4.587308 2.160693 38 H 6.863884 5.083527 4.650529 2.668736 3.409621 39 H 6.174018 5.880025 4.631020 2.672208 3.408892 40 H 3.759449 4.019783 2.676248 4.599079 2.149684 41 H 4.896046 7.126273 6.260734 9.700381 6.872933 42 H 7.646673 10.046702 9.613946 13.866842 10.585840 43 H 6.503908 8.747281 8.633347 13.562158 9.826520 44 H 3.391191 5.109601 4.976506 9.819578 6.081442 45 H 2.538232 3.849784 3.471889 8.061972 4.410228 46 H 2.756743 4.810060 4.181063 8.531321 5.062915 47 H 2.706630 4.538524 4.424769 9.431321 5.598317 48 H 3.435160 5.729864 5.403041 10.201901 6.510667 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788973 2.426235 1.401190 0.000000 25 C 2.415515 2.790317 2.412739 1.386618 0.000000 26 C 7.975889 9.012603 8.974959 7.879737 6.676372 27 C 8.647110 9.546955 9.309404 8.104121 7.030728 28 C 10.033540 10.932275 10.671179 9.446255 8.398699 29 C 10.788381 11.788233 11.654938 10.484540 9.353894 30 C 10.265661 11.367920 11.397712 10.319536 9.097248 31 C 8.907653 10.035751 10.126293 9.097912 7.841687 32 H 7.633080 8.048657 7.781255 7.052248 6.582724 33 H 8.966674 9.908279 9.953349 9.054733 8.020078 34 H 5.059781 5.944723 5.794111 4.689302 3.509916 35 H 6.794693 8.062202 8.387601 7.527798 6.153969 36 H 2.941557 4.261017 5.276275 5.281639 4.282677 37 H 1.085938 2.137139 3.392421 3.874583 3.402943 38 H 2.151581 1.085309 2.155609 3.407145 3.875553 39 H 3.874270 3.407464 2.155031 1.085331 2.151536 40 H 3.395979 3.875059 3.398694 2.147704 1.084787 41 H 8.200842 8.984492 8.615077 7.359112 6.389124 42 H 11.867554 12.855241 12.693275 11.503623 10.395987 43 H 10.993376 12.148497 12.261977 11.229603 9.973922 44 H 7.021580 8.176445 8.502959 7.744828 6.517689 45 H 5.321980 6.427729 6.750827 6.056807 4.871471 46 H 6.428565 7.406230 7.268339 6.097705 4.870766 47 H 6.816188 7.962243 8.091122 7.102697 5.792230 48 H 7.825451 8.918036 8.899744 7.773465 6.496701 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409854 1.387971 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572641 5.487808 6.306619 7.116678 7.182897 33 H 2.988737 3.375320 3.749166 3.805858 3.455901 34 H 3.193807 3.607862 4.995316 5.875796 5.633288 35 H 2.757517 4.045668 5.008083 5.057253 4.096400 36 H 7.271809 8.299448 9.595114 10.015011 9.187159 37 H 8.268729 9.081181 10.453336 11.092924 10.445511 38 H 9.985706 10.562837 11.948481 12.775192 12.310779 39 H 8.114071 8.153683 9.441837 10.573471 10.550283 40 H 5.870357 6.113582 7.460240 8.462619 8.294479 41 H 2.145094 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711005 3.937241 4.861131 4.910114 3.989757 45 H 3.451583 4.468828 5.684788 6.098995 5.399075 46 H 3.329125 3.691090 4.799508 5.505276 5.269457 47 H 4.015040 4.758012 5.695721 6.020522 5.451557 48 H 2.668067 3.213339 3.981583 4.302334 3.906039 31 32 33 34 35 31 C 0.000000 32 H 6.463967 0.000000 33 H 3.022537 4.157390 0.000000 34 H 4.431323 4.801669 4.800490 0.000000 35 H 2.815238 7.095059 4.787484 3.515715 0.000000 36 H 7.816365 8.572835 8.516531 5.222426 5.213445 37 H 9.065160 8.090919 9.152266 5.584203 6.806740 38 H 10.964783 8.786965 10.747934 6.964449 8.935685 39 H 9.405641 7.117519 9.323449 4.986874 8.067752 40 H 7.095871 6.262589 7.436766 2.746647 5.605254 41 H 3.370408 5.086433 3.912571 3.164184 4.529483 42 H 3.392304 7.889808 4.567987 6.930103 6.067926 43 H 2.136293 7.999393 4.032762 6.554448 4.565290 44 H 2.767147 5.160283 2.733785 3.624974 2.602194 45 H 4.082670 4.580527 3.813349 2.538193 3.036961 46 H 4.264406 7.234808 6.099584 2.666787 3.062574 47 H 4.444886 8.479550 6.764885 3.925537 2.525950 48 H 3.092437 7.762342 5.617663 3.760365 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332369 0.000000 38 H 4.731737 2.467886 0.000000 39 H 6.295368 4.959819 4.299595 0.000000 40 H 4.745803 4.296675 4.960314 2.483395 0.000000 41 H 8.201371 8.746716 10.021307 7.306849 5.430734 42 H 11.083528 12.177484 13.846285 11.551157 9.485446 43 H 9.693818 11.089111 13.060130 11.512841 9.211869 44 H 5.998464 7.016599 8.976183 8.273396 6.092446 45 H 4.750589 5.400383 7.237247 6.649745 4.586145 46 H 5.826268 6.875110 8.439746 6.316441 3.970991 47 H 5.438218 7.021025 8.906556 7.506284 5.104144 48 H 6.734783 8.116852 9.916661 8.029343 5.640383 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423275 5.904873 4.471771 0.000000 45 H 4.544452 7.153774 6.047056 1.775767 0.000000 46 H 3.529533 6.472087 6.104682 4.763937 4.384961 47 H 4.925437 6.947223 6.033118 4.946519 4.831918 48 H 3.567020 5.210065 4.607512 4.432676 4.734025 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343073 0.0740015 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0184572362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9640906839 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000245 0.000364 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245576 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003274 -0.000016487 0.000002480 2 9 -0.000001336 -0.000002093 0.000000142 3 9 -0.000000718 0.000001235 0.000001760 4 8 -0.000002892 -0.000008337 -0.000001301 5 7 -0.000009121 0.000011759 0.000008422 6 7 0.000001848 -0.000004603 -0.000002300 7 7 -0.000002525 -0.000000791 0.000000157 8 7 0.000002050 -0.000001015 -0.000000583 9 7 -0.009854255 0.005793922 -0.008821195 10 6 -0.000000267 0.000000251 0.000001143 11 6 0.000001711 -0.000002000 -0.000003201 12 6 -0.000000480 -0.000007118 -0.000000461 13 6 0.000002759 -0.000008785 -0.000002588 14 6 -0.000001048 -0.000008504 -0.000004832 15 6 -0.000005631 -0.000003008 0.000001402 16 6 0.000008913 0.000007105 0.000002719 17 6 -0.000004579 0.000012643 0.000004344 18 6 0.000010543 -0.000010779 -0.000001891 19 6 0.009588361 -0.005636488 0.008585252 20 6 -0.000026737 0.000014553 -0.000022476 21 6 0.000017458 -0.000023519 0.000041011 22 6 -0.000127804 0.000061631 0.000057572 23 6 0.000314067 -0.000185282 0.000282883 24 6 0.000024292 0.000002583 -0.000151477 25 6 0.000045372 -0.000010605 0.000015612 26 6 0.000008620 0.000019831 0.000006969 27 6 -0.000004718 -0.000011004 -0.000003731 28 6 0.000002403 -0.000000223 -0.000000890 29 6 -0.000000508 -0.000000918 -0.000000298 30 6 0.000000264 -0.000000879 -0.000000514 31 6 0.000002915 0.000003401 0.000000892 32 1 -0.000001337 0.000001337 0.000001368 33 1 -0.000001945 0.000003268 0.000002613 34 1 0.000004919 0.000009015 -0.000000282 35 1 0.000005274 0.000006381 -0.000001975 36 1 -0.000001681 -0.000000167 -0.000000061 37 1 0.000001855 -0.000005131 0.000003621 38 1 0.000001201 -0.000002661 -0.000005323 39 1 -0.000003311 0.000002745 0.000004381 40 1 0.000004029 -0.000003444 0.000001937 41 1 0.000001409 0.000001771 0.000000500 42 1 0.000001022 0.000000825 0.000000431 43 1 0.000000572 0.000000107 -0.000000082 44 1 -0.000001516 -0.000002184 -0.000001812 45 1 0.000000531 0.000002701 0.000001243 46 1 0.000000624 -0.000000691 0.000000147 47 1 0.000000518 -0.000000363 -0.000002097 48 1 0.000002153 0.000000013 0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854255 RMS 0.001679475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439037 RMS 0.000895873 Search for a local minimum. Step number 99 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313982 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06296 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89661 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06711 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64931 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86073 0.00000 0.00000 0.00000 0.00000 1.86073 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91285 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93042 -0.00000 0.00000 -0.00001 -0.00001 1.93041 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91474 0.00000 0.00000 0.00001 0.00001 1.91475 A29 1.89030 -0.00000 0.00000 -0.00001 -0.00001 1.89030 A30 1.91567 -0.00000 0.00000 -0.00001 -0.00001 1.91566 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11215 0.00000 0.00000 0.00000 0.00000 2.11216 A44 2.24372 0.00000 0.00000 0.00001 0.00001 2.24373 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20934 -0.00000 0.00000 -0.00001 -0.00001 2.20933 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11735 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07665 0.00002 0.00000 0.00008 0.00008 2.07673 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08023 -0.00001 0.00000 -0.00003 -0.00003 2.08019 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10642 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D2 -3.13975 -0.00000 0.00000 -0.00001 -0.00001 -3.13976 D3 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00849 D4 -3.10421 -0.00000 0.00000 -0.00001 -0.00001 -3.10422 D5 1.19127 -0.00001 0.00000 -0.00002 -0.00002 1.19125 D6 -0.92678 -0.00001 0.00000 -0.00002 -0.00002 -0.92680 D7 -3.03036 -0.00000 0.00000 -0.00001 -0.00001 -3.03038 D8 0.01226 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04840 -0.00000 0.00000 -0.00001 -0.00001 3.04839 D10 -0.01508 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12933 0.00000 0.00000 0.00000 0.00000 3.12933 D12 -3.03859 0.00000 0.00000 0.00001 0.00001 -3.03858 D13 0.10582 0.00000 0.00000 0.00002 0.00002 0.10584 D14 -1.58832 0.00000 0.00000 0.00002 0.00002 -1.58830 D15 2.55466 0.00000 0.00000 0.00002 0.00002 2.55468 D16 0.50241 0.00001 0.00000 0.00002 0.00002 0.50242 D17 1.42443 0.00000 0.00000 0.00000 0.00000 1.42443 D18 -0.71578 0.00000 0.00000 0.00000 0.00000 -0.71578 D19 -2.76803 0.00000 0.00000 0.00000 0.00000 -2.76803 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D26 -0.00708 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D27 3.13178 0.00000 0.00000 0.00001 0.00001 3.13179 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14078 0.00000 0.00000 0.00001 0.00001 -3.14077 D30 0.88131 0.00000 0.00000 0.00000 0.00000 0.88131 D31 3.00774 0.00000 0.00000 0.00001 0.00001 3.00775 D32 -1.16142 0.00000 0.00000 0.00000 0.00000 -1.16142 D33 3.01126 0.00000 0.00000 0.00000 0.00000 3.01126 D34 -1.14549 0.00000 0.00000 0.00001 0.00001 -1.14548 D35 0.96853 0.00000 0.00000 0.00000 0.00000 0.96853 D36 -1.17280 0.00000 0.00000 0.00000 0.00000 -1.17279 D37 0.95364 0.00000 0.00000 0.00001 0.00001 0.95365 D38 3.06766 0.00000 0.00000 0.00000 0.00000 3.06766 D39 -1.02039 0.00000 0.00000 0.00001 0.00001 -1.02038 D40 1.09901 0.00000 0.00000 0.00001 0.00001 1.09902 D41 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11891 D42 3.14082 0.00000 0.00000 0.00001 0.00001 3.14083 D43 -1.02296 0.00000 0.00000 0.00001 0.00001 -1.02295 D44 1.04229 0.00000 0.00000 0.00001 0.00001 1.04230 D45 1.04585 0.00000 0.00000 0.00001 0.00001 1.04586 D46 -3.11793 0.00000 0.00000 0.00001 0.00001 -3.11793 D47 -1.05268 0.00000 0.00000 0.00001 0.00001 -1.05267 D48 -0.04966 0.00001 0.00000 0.00003 0.00003 -0.04964 D49 3.13910 0.00000 0.00000 0.00001 0.00001 3.13911 D50 2.02647 0.00001 0.00000 0.00003 0.00003 2.02650 D51 -1.06795 0.00000 0.00000 0.00001 0.00001 -1.06794 D52 -2.15228 0.00001 0.00000 0.00003 0.00003 -2.15226 D53 1.03648 0.00000 0.00000 0.00001 0.00001 1.03649 D54 0.99795 0.00000 0.00000 0.00001 0.00001 0.99795 D55 3.09719 0.00000 0.00000 0.00001 0.00001 3.09720 D56 -1.08705 0.00000 0.00000 0.00001 0.00001 -1.08704 D57 -1.12091 -0.00000 0.00000 -0.00000 -0.00000 -1.12091 D58 0.97833 -0.00000 0.00000 -0.00000 -0.00000 0.97833 D59 3.07728 -0.00000 0.00000 -0.00000 -0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 0.00000 0.00000 0.00000 0.00000 -1.10022 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99873 D63 2.33457 0.00001 0.00000 0.00004 0.00004 2.33461 D64 -0.80404 0.00001 0.00000 0.00003 0.00003 -0.80401 D65 -1.81696 0.00001 0.00000 0.00004 0.00004 -1.81692 D66 1.32762 0.00001 0.00000 0.00003 0.00003 1.32764 D67 0.27202 0.00001 0.00000 0.00004 0.00004 0.27206 D68 -2.86659 0.00001 0.00000 0.00003 0.00003 -2.86656 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D71 3.09556 0.00000 0.00000 0.00000 0.00000 3.09557 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84515 0.00001 0.00000 0.00004 0.00004 2.84519 D74 -0.29597 0.00001 0.00000 0.00005 0.00005 -0.29592 D75 -0.31146 0.00001 0.00000 0.00005 0.00005 -0.31141 D76 2.83061 0.00002 0.00000 0.00005 0.00005 2.83066 D77 3.12835 0.00000 0.00000 0.00001 0.00001 3.12835 D78 -0.03729 0.00000 0.00000 0.00001 0.00001 -0.03728 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10384 0.00000 0.00000 0.00000 0.00000 3.10384 D81 -3.13173 -0.00000 0.00000 -0.00001 -0.00001 -3.13173 D82 0.00347 -0.00000 0.00000 -0.00001 -0.00001 0.00346 D83 0.01033 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D90 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D91 0.01090 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D92 -3.12721 -0.00000 0.00000 -0.00000 -0.00000 -3.12722 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13909 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09764 -0.00000 0.00000 -0.00001 -0.00001 -3.09765 D102 0.02921 -0.00000 0.00000 -0.00001 -0.00001 0.02920 D103 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D104 3.12600 0.00000 0.00000 0.00000 0.00000 3.12600 D105 -0.03519 0.00000 0.00000 0.00001 0.00001 -0.03518 D106 3.09475 0.00000 0.00000 0.00001 0.00001 3.09476 D107 -3.13090 -0.00000 0.00000 -0.00001 -0.00001 -3.13091 D108 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00198 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13152 0.00000 0.00000 0.00001 0.00001 3.13152 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00996 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032992 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.155633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996699 7.964003 6.677958 2 9 0 -2.064413 10.762209 2.811463 3 9 0 2.430234 9.545188 0.020921 4 8 0 1.047735 8.400356 4.457158 5 7 0 1.087524 11.117440 5.117431 6 7 0 2.049776 10.817334 6.013517 7 7 0 2.793671 12.358380 4.529286 8 7 0 -0.521942 7.364262 6.469108 9 7 0 3.798271 4.338840 11.941280 10 6 0 3.046594 11.589486 5.619559 11 6 0 1.552230 12.026652 4.237214 12 6 0 -0.157147 10.396948 5.118849 13 6 0 -0.093659 9.162073 4.176113 14 6 0 -1.385519 8.298478 4.350471 15 6 0 -1.352597 7.072106 3.431518 16 6 0 -1.510965 7.858075 5.780385 17 6 0 -2.201586 7.297535 8.045508 18 6 0 -0.884191 7.047754 7.757883 19 6 0 3.018706 4.797159 11.243363 20 6 0 0.116959 6.480430 8.667576 21 6 0 -0.083431 6.467622 10.055153 22 6 0 0.862922 5.914700 10.902982 23 6 0 2.039931 5.368093 10.371728 24 6 0 2.255519 5.386797 8.987144 25 6 0 1.300517 5.938869 8.147089 26 6 0 0.035947 9.647122 2.741308 27 6 0 1.181390 9.353270 2.002350 28 6 0 1.318716 9.842059 0.710572 29 6 0 0.345102 10.629725 0.111114 30 6 0 -0.802752 10.930574 0.838373 31 6 0 -0.936847 10.438650 2.127401 32 1 0 3.991514 11.602766 6.144705 33 1 0 0.956763 12.408365 3.419782 34 1 0 0.911098 8.008603 5.339333 35 1 0 -2.250434 8.919724 4.100411 36 1 0 -2.739527 7.102902 8.962500 37 1 0 -0.977895 6.914098 10.479235 38 1 0 0.706828 5.909812 11.976986 39 1 0 3.169873 4.966169 8.581003 40 1 0 1.459298 5.951051 7.074056 41 1 0 1.964512 8.754157 2.450295 42 1 0 0.489734 10.996408 -0.899394 43 1 0 -1.596263 11.541550 0.420788 44 1 0 -0.967462 11.065433 4.822448 45 1 0 -0.325806 10.072438 6.147434 46 1 0 -0.458924 6.479312 3.637531 47 1 0 -2.235524 6.446404 3.587667 48 1 0 -1.327142 7.381635 2.383402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863013 0.000000 3 F 8.733149 5.428639 0.000000 4 O 4.634631 4.239354 4.785618 0.000000 5 N 5.390760 3.921529 5.499932 2.796442 0.000000 6 N 5.835228 5.213707 6.137940 3.044359 1.348689 7 N 7.579956 5.394410 5.326490 4.326598 2.190156 8 N 2.554942 5.225287 7.419629 2.754146 4.301600 9 N 9.328236 12.608897 13.079469 8.948376 9.993122 10 C 7.126411 5.890008 5.991977 3.939183 2.076756 11 C 6.569254 4.087994 4.970481 3.667821 1.348109 12 C 4.051308 3.015810 5.780043 2.424037 1.438165 13 C 4.015251 2.882113 4.876724 1.400706 2.470776 14 C 2.850433 2.983188 5.904173 2.437722 3.827626 15 C 3.746722 3.808938 5.661989 2.928785 5.016097 16 C 1.739041 4.189844 7.179890 2.931202 4.220796 17 C 1.716560 6.278376 9.534133 4.964932 5.829542 18 C 2.543313 6.297394 8.779701 4.056680 5.236601 19 C 8.188829 11.511597 12.199724 7.932234 9.011241 20 C 3.981763 7.575360 9.460900 4.720178 5.920084 21 C 4.704437 8.650943 10.792392 6.029307 6.882808 22 C 6.078417 9.876250 11.578262 6.910954 7.784058 23 C 6.763899 10.153804 11.168690 6.720209 7.846637 24 C 6.289684 9.257208 9.885135 5.573245 7.012786 25 C 4.972482 7.940798 8.961941 4.442793 6.003482 26 C 5.246622 2.379045 3.625397 2.349953 2.985567 27 C 6.422445 3.629740 2.350001 2.636663 3.581178 28 C 7.599974 4.087296 1.341351 4.023536 4.593523 29 C 7.835633 3.621491 2.352048 4.934762 5.084512 30 C 6.907583 2.348025 3.611055 4.787682 4.681709 31 C 5.574445 1.357953 4.070967 3.677088 3.674114 32 H 7.896840 6.963569 6.646198 4.665735 3.118331 33 H 6.782178 3.493908 4.682003 4.141082 2.136726 34 H 4.130954 4.777671 5.740590 0.974871 3.121736 35 H 2.848519 2.256267 6.240360 3.357816 4.123864 36 H 2.454947 7.188989 10.613342 6.027010 6.748882 37 H 4.430303 8.647729 11.309921 6.525148 7.119199 38 H 6.783473 10.734633 12.614815 7.928861 8.620778 39 H 7.115842 9.709760 9.735989 5.770894 7.360072 40 H 4.905586 7.330313 7.975415 3.607858 5.536983 41 H 6.565904 4.516077 2.597014 2.234537 3.669854 42 H 8.875076 4.510984 2.592019 5.978587 6.047660 43 H 7.342495 2.557706 4.511988 5.757613 5.425959 44 H 4.144827 2.310695 6.075372 3.361114 2.076701 45 H 3.443926 3.824558 6.738539 2.745816 2.037263 46 H 4.229516 4.647923 5.552179 2.575310 5.108213 47 H 3.525960 4.388387 6.640289 3.918385 5.933078 48 H 4.644328 3.486414 4.937626 3.313351 5.221280 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329550 6.300589 0.000000 9 N 8.953575 10.966307 7.600137 0.000000 10 C 1.321010 1.357889 5.595418 9.648888 0.000000 11 C 2.205731 1.317773 5.569688 11.113045 2.082094 12 C 2.418194 3.591953 3.339680 9.944424 3.454970 13 C 3.272653 4.321781 2.945059 9.935215 4.223395 14 C 4.572921 5.829272 2.471265 10.008537 5.664357 15 C 5.680633 6.807447 3.162641 10.315922 6.674364 16 C 4.635778 6.351999 1.302443 8.861695 5.892422 17 C 5.881501 7.932752 2.304493 7.741395 7.200657 18 C 5.085342 7.221721 1.375624 6.838456 6.375800 19 C 8.033221 10.114422 6.474544 1.142307 8.818370 20 C 5.439536 7.670758 2.454102 5.371741 6.631412 21 C 6.309151 8.574028 3.722361 4.812152 7.463581 22 C 7.025049 9.266758 4.866037 3.489652 8.055196 23 C 6.977702 9.141464 5.077236 2.571889 7.893175 24 C 6.194798 8.292471 4.238533 3.493596 7.102096 25 C 5.377076 7.518519 2.858098 4.816093 6.431692 26 C 4.016497 4.260613 4.406720 11.268204 4.595770 27 C 4.357411 4.244472 5.177781 11.435685 4.643689 28 C 5.441216 4.805200 6.533624 12.749996 5.489737 29 C 6.146500 5.338912 7.199937 13.836633 6.209844 30 C 5.910317 5.347497 6.671028 13.707476 6.173440 31 C 4.915812 4.834375 5.336143 12.487643 5.421014 32 H 2.098681 2.148339 6.200116 9.295280 1.081124 33 H 3.233190 2.146562 6.076836 12.075071 3.142766 34 H 3.104847 4.808411 1.935245 8.086323 4.178706 35 H 5.074712 6.119746 3.319318 10.911029 6.123230 36 H 6.740247 8.825515 3.347088 7.697790 8.048844 37 H 6.659181 8.903191 4.060993 5.619723 7.853166 38 H 7.839021 10.070113 5.827694 3.467889 8.840253 39 H 6.487121 8.438171 4.882669 3.475612 7.256285 40 H 5.015389 7.022128 2.507676 5.635591 6.035480 41 H 4.118315 4.242656 4.925964 10.627158 4.387963 42 H 7.089015 6.052575 8.277126 14.837538 7.027519 43 H 6.715407 6.067824 7.428733 14.618541 6.970340 44 H 3.253293 3.987954 4.075370 10.892062 4.125853 45 H 2.493229 4.192263 2.734257 9.135141 3.735394 46 H 5.545928 6.777761 2.967312 9.573796 6.506226 47 H 6.584343 7.818626 3.475850 10.518144 7.647265 48 H 6.032025 6.808370 4.164330 11.264168 6.878101 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304315 1.554895 0.000000 14 C 4.747892 2.550074 1.563681 0.000000 15 C 5.799542 3.915452 2.550943 1.532824 0.000000 16 C 5.398293 2.952343 2.506562 1.501448 2.481936 17 C 7.138542 4.727729 4.784566 3.914224 4.696861 18 C 6.566634 4.325528 4.233717 3.664164 4.351716 19 C 10.173605 8.885570 8.870474 8.897663 9.236265 20 C 7.242147 5.292232 5.235342 4.919364 5.470465 21 C 8.211371 6.309686 6.467092 6.131139 6.771169 22 C 9.069926 7.388321 7.530687 7.326206 7.878508 23 C 9.066781 7.596662 7.571798 7.521729 7.910716 24 C 8.194151 6.773941 6.551135 6.575241 6.835478 25 C 7.239584 5.582964 5.301077 5.215061 5.528096 26 C 3.193589 2.500445 1.520111 2.535510 3.005853 27 C 3.504156 3.548734 2.527361 3.635283 3.696934 28 C 4.155019 4.681771 3.803572 4.790031 4.712972 29 C 4.520316 5.038238 4.344045 5.138278 5.154019 30 C 4.277785 4.361655 3.843295 4.427457 4.681293 31 C 3.628852 3.091671 2.556919 3.118281 3.634169 32 H 3.125429 4.440469 5.149852 6.561256 7.513175 33 H 1.080963 2.858920 3.494831 4.821166 5.814547 34 H 4.215498 2.625634 1.921747 2.517207 3.105013 35 H 4.912430 2.757038 2.171668 1.093871 2.160375 36 H 8.061689 5.682701 5.843826 4.953136 5.702306 37 H 8.455919 6.444969 6.750157 6.296382 7.059440 38 H 9.901237 8.241049 8.489499 8.261197 8.866633 39 H 8.446046 7.249065 6.903572 7.053602 7.169722 40 H 6.705911 5.118763 4.595695 4.584901 4.736202 41 H 3.751303 3.784359 2.716783 3.878275 3.846467 42 H 5.345563 6.082521 5.428251 6.193261 6.127898 43 H 4.971261 5.045091 4.692781 5.099444 5.394423 44 H 2.759581 1.091483 2.191816 2.837881 4.246137 45 H 3.315858 1.091669 2.183750 2.738431 4.175224 46 H 5.931049 4.199196 2.760561 2.162459 1.092016 47 H 6.775556 4.719213 3.508378 2.175904 1.093365 48 H 5.770925 4.235996 2.811627 2.171029 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433504 0.000000 18 C 2.227097 1.371367 0.000000 19 C 7.728600 6.612836 5.696170 0.000000 20 C 3.589417 2.535800 1.466868 4.229446 0.000000 21 C 4.716445 3.035458 2.501044 3.718272 1.402031 22 C 5.971017 4.412324 3.771984 2.451970 2.423541 23 C 6.315798 5.208120 4.266607 1.429585 2.799866 24 C 5.529640 4.939978 3.758675 2.453701 2.423137 25 C 4.145970 3.757794 2.480737 3.720563 1.401786 26 C 3.850924 6.217849 5.724455 10.232494 6.719759 27 C 4.874211 7.224287 6.535150 10.465667 7.335630 28 C 6.135658 8.524577 7.894652 11.801723 8.721163 29 C 6.577815 8.974615 8.533155 12.848889 9.512189 30 C 5.862192 8.191367 7.934893 12.668312 9.052407 31 C 4.509242 6.818369 6.572919 11.426880 7.716988 32 H 6.665787 7.778339 6.864618 8.559145 6.900390 33 H 5.689224 7.582421 7.137534 11.108128 7.961472 34 H 2.466491 4.185427 3.161594 7.043646 3.747422 35 H 2.120430 4.265873 4.329895 9.786784 5.693304 36 H 3.493638 1.080805 2.212785 6.608785 2.938361 37 H 4.822287 2.750904 2.726244 4.586735 2.160760 38 H 6.863832 5.083420 4.650493 2.668517 3.409654 39 H 6.173883 5.880017 4.630979 2.671998 3.408925 40 H 3.759360 4.019802 2.676250 4.598515 2.149749 41 H 4.896060 7.126326 6.260783 9.699856 6.872981 42 H 7.646659 10.046698 9.613948 13.866252 10.585837 43 H 6.503886 8.747252 8.633319 13.561448 9.826473 44 H 3.391192 5.109621 4.976490 9.818805 6.081384 45 H 2.538253 3.849847 3.471894 8.061192 4.410179 46 H 2.756738 4.810054 4.181062 8.530664 5.062904 47 H 2.706624 4.538493 4.424751 9.430622 5.598287 48 H 3.435153 5.729849 5.403029 10.201216 6.510641 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789178 2.426611 1.401392 0.000000 25 C 2.415699 2.790524 2.412786 1.386545 0.000000 26 C 7.975951 9.012646 8.974929 7.879552 6.676282 27 C 8.647217 9.547064 9.309415 8.103950 7.030657 28 C 10.033645 10.932388 10.671197 9.446089 8.398631 29 C 10.788449 11.788299 11.654930 10.484364 9.353814 30 C 10.265690 11.367929 11.397670 10.319348 9.097152 31 C 8.907672 10.035742 10.126237 9.097719 7.841586 32 H 7.633249 8.048813 7.781230 7.052050 6.582609 33 H 8.966749 9.908319 9.953303 9.054541 8.019974 34 H 5.059908 5.944825 5.794096 4.689121 3.509834 35 H 6.794679 8.062142 8.387534 7.527639 6.153889 36 H 2.941482 4.260861 5.276240 5.281677 4.282736 37 H 1.085933 2.137046 3.392486 3.874784 3.403108 38 H 2.151535 1.085299 2.155801 3.407512 3.875748 39 H 3.874464 3.407832 2.155228 1.085321 2.151493 40 H 3.396144 3.875262 3.398766 2.147616 1.084785 41 H 8.200986 8.984650 8.615115 7.358954 6.389068 42 H 11.867625 12.855315 12.693275 11.503451 10.395909 43 H 10.993379 12.148474 12.261920 11.229411 9.973820 44 H 7.021579 8.176383 8.502858 7.744624 6.517562 45 H 5.322002 6.427682 6.750721 6.056601 4.871339 46 H 6.428608 7.406271 7.268321 6.097553 4.870711 47 H 6.816182 7.962218 8.091091 7.102577 5.792194 48 H 7.825471 8.918045 8.899712 7.773304 6.496634 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391756 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572626 5.487817 6.306642 7.116695 7.182895 33 H 2.988761 3.375378 3.749234 3.805913 3.455927 34 H 3.193801 3.607858 4.995312 5.875790 5.633279 35 H 2.757500 4.045645 5.008048 5.057212 4.096363 36 H 7.271832 8.299484 9.595136 10.015011 9.187144 37 H 8.268786 9.081281 10.453428 11.092977 10.445524 38 H 9.985755 10.562953 11.948601 12.775262 12.310791 39 H 8.113868 8.153490 9.441651 10.573278 10.550080 40 H 5.870228 6.113471 7.460137 8.462505 8.294351 41 H 2.145096 1.082991 2.151097 3.407640 3.872057 42 H 3.909119 3.405645 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711011 3.937260 4.861150 4.910125 3.989758 45 H 3.451587 4.468844 5.684804 6.099004 5.399074 46 H 3.329134 3.691081 4.799496 5.505270 5.269462 47 H 4.015035 4.757984 5.695681 6.020484 5.451535 48 H 2.668059 3.213297 3.981533 4.302299 3.906029 31 32 33 34 35 31 C 0.000000 32 H 6.463950 0.000000 33 H 3.022547 4.157392 0.000000 34 H 4.431313 4.801623 4.800486 0.000000 35 H 2.815211 7.095053 4.787483 3.515730 0.000000 36 H 7.816358 8.572961 8.516586 5.222519 5.213441 37 H 9.065169 8.091155 9.152364 5.584338 6.806710 38 H 10.964778 8.787172 10.747996 6.964559 8.935625 39 H 9.405434 7.117237 9.323216 4.986672 8.067592 40 H 7.095735 6.262403 7.436611 2.746509 5.605149 41 H 3.370409 5.086450 3.912633 3.164186 4.529466 42 H 3.392303 7.889833 4.568043 6.930097 6.067882 43 H 2.136292 7.999389 4.032775 6.554438 4.565253 44 H 2.767142 5.160284 2.733786 3.624964 2.602196 45 H 4.082665 4.580520 3.813349 2.538183 3.036980 46 H 4.264418 7.234784 6.099612 2.666801 3.062577 47 H 4.444881 8.479536 6.764900 3.925562 2.525953 48 H 3.092443 7.762309 5.617679 3.760364 2.483204 36 37 38 39 40 36 H 0.000000 37 H 2.332270 0.000000 38 H 4.731591 2.467820 0.000000 39 H 6.295410 4.960010 4.299971 0.000000 40 H 4.745852 4.296814 4.960507 2.483334 0.000000 41 H 8.201429 8.746854 10.021472 7.306664 5.430637 42 H 11.083523 12.177537 13.846363 11.550969 9.485336 43 H 9.693786 11.089096 13.060107 11.512637 9.211738 44 H 5.998491 7.016618 8.976139 8.273167 6.092274 45 H 4.750662 5.400448 7.237227 6.649513 4.585963 46 H 5.826261 6.875121 8.439776 6.316304 3.970937 47 H 5.438184 7.020975 8.906517 7.506186 5.104116 48 H 6.734765 8.116839 9.916660 8.029190 5.640306 41 42 43 44 45 41 H 0.000000 42 H 4.292211 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423299 5.904885 4.471766 0.000000 45 H 4.544476 7.153784 6.047051 1.775767 0.000000 46 H 3.529517 6.472079 6.104689 4.763942 4.384962 47 H 4.925408 6.947179 6.033100 4.946524 4.831931 48 H 3.566970 5.210026 4.607512 4.432683 4.734029 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772238 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344535 0.0740560 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9055404991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8511930161 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000213 -0.000322 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156621 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004473 -0.000000576 -0.000030548 2 9 0.000001543 -0.000000174 -0.000004808 3 9 0.000007162 -0.000000410 -0.000003956 4 8 0.000001583 0.000001881 -0.000015446 5 7 -0.000001869 0.000013917 0.000009190 6 7 0.000000650 0.000000246 -0.000007129 7 7 0.000005975 0.000003328 0.000000491 8 7 -0.000005768 0.000011860 0.000003795 9 7 0.035470325 -0.020847983 0.031750973 10 6 -0.000003136 0.000000727 -0.000001184 11 6 -0.000002115 -0.000007415 0.000001143 12 6 -0.000006722 -0.000010767 0.000001404 13 6 -0.000001822 -0.000017865 -0.000000173 14 6 0.000000545 -0.000011914 -0.000002275 15 6 -0.000003763 0.000002710 -0.000001853 16 6 -0.000022883 0.000015272 0.000002104 17 6 0.000030637 0.000000059 -0.000002865 18 6 -0.000042652 0.000002369 -0.000009594 19 6 -0.034513989 0.020290853 -0.030896788 20 6 0.000092229 -0.000048619 0.000084631 21 6 -0.000080903 0.000048609 -0.000153189 22 6 0.000460642 -0.000214274 -0.000206742 23 6 -0.001132360 0.000664390 -0.001017286 24 6 -0.000086442 -0.000006960 0.000546507 25 6 -0.000141934 0.000083270 -0.000051603 26 6 0.000011685 0.000019765 0.000009986 27 6 -0.000005904 -0.000008797 -0.000005229 28 6 -0.000006275 0.000001826 0.000004001 29 6 0.000001442 -0.000001442 -0.000001059 30 6 -0.000000785 -0.000000395 -0.000000184 31 6 0.000000192 0.000003445 0.000002641 32 1 -0.000001102 0.000001366 0.000001285 33 1 -0.000002057 0.000002518 0.000002761 34 1 -0.000004119 -0.000001690 0.000016318 35 1 0.000005715 0.000004907 -0.000001896 36 1 0.000002972 -0.000001554 -0.000004036 37 1 -0.000014236 0.000005423 -0.000014302 38 1 -0.000011827 0.000001140 0.000018097 39 1 0.000014906 -0.000003627 -0.000013664 40 1 -0.000015097 0.000005606 -0.000006587 41 1 0.000000398 0.000001405 0.000002174 42 1 0.000001027 0.000000875 0.000000112 43 1 0.000000388 0.000000159 -0.000000234 44 1 -0.000000784 -0.000001762 -0.000001383 45 1 -0.000000702 -0.000000324 -0.000000997 46 1 0.000000472 -0.000000824 0.000001361 47 1 0.000000797 0.000001068 -0.000000173 48 1 0.000002434 -0.000001621 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035470325 RMS 0.006044917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970369 RMS 0.003224499 Search for a local minimum. Step number 100 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313750 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87260 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83732 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86073 -0.00001 0.00000 -0.00001 -0.00001 1.86072 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91285 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93041 0.00000 0.00000 0.00000 0.00000 1.93042 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93614 A28 1.91475 -0.00001 0.00000 -0.00001 -0.00001 1.91474 A29 1.89030 0.00000 0.00000 0.00000 0.00000 1.89030 A30 1.91566 0.00001 0.00000 0.00000 0.00000 1.91567 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92688 A43 2.11216 -0.00001 0.00000 -0.00001 -0.00001 2.11215 A44 2.24373 -0.00001 0.00000 -0.00001 -0.00001 2.24372 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20933 0.00001 0.00000 0.00001 0.00001 2.20934 A48 2.11735 0.00004 0.00000 0.00004 0.00004 2.11739 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07673 -0.00009 0.00000 -0.00009 -0.00009 2.07664 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09493 A53 2.08019 0.00003 0.00000 0.00003 0.00003 2.08022 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09781 0.00003 0.00000 0.00003 0.00003 2.09784 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D2 -3.13976 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D3 0.00849 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10422 -0.00000 0.00000 -0.00000 -0.00000 -3.10422 D5 1.19125 -0.00000 0.00000 -0.00000 -0.00000 1.19125 D6 -0.92680 -0.00000 0.00000 -0.00000 -0.00000 -0.92680 D7 -3.03038 -0.00000 0.00000 -0.00000 -0.00000 -3.03038 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04839 -0.00000 0.00000 -0.00000 -0.00000 3.04839 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12933 0.00000 0.00000 0.00000 0.00000 3.12933 D12 -3.03858 0.00000 0.00000 0.00000 0.00000 -3.03858 D13 0.10584 0.00000 0.00000 0.00000 0.00000 0.10584 D14 -1.58830 0.00000 0.00000 0.00000 0.00000 -1.58830 D15 2.55468 0.00000 0.00000 0.00000 0.00000 2.55468 D16 0.50242 0.00000 0.00000 0.00000 0.00000 0.50243 D17 1.42443 0.00000 0.00000 0.00000 0.00000 1.42443 D18 -0.71578 0.00000 0.00000 0.00000 0.00000 -0.71578 D19 -2.76803 0.00000 0.00000 0.00000 0.00000 -2.76803 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D26 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D27 3.13179 0.00000 0.00000 0.00000 0.00000 3.13180 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D30 0.88131 0.00001 0.00000 0.00001 0.00001 0.88132 D31 3.00775 0.00000 0.00000 0.00000 0.00000 3.00775 D32 -1.16142 0.00001 0.00000 0.00000 0.00000 -1.16142 D33 3.01126 0.00000 0.00000 0.00000 0.00000 3.01127 D34 -1.14548 -0.00000 0.00000 -0.00000 -0.00000 -1.14548 D35 0.96853 0.00000 0.00000 0.00000 0.00000 0.96854 D36 -1.17279 0.00000 0.00000 0.00000 0.00000 -1.17279 D37 0.95365 -0.00000 0.00000 -0.00000 -0.00000 0.95365 D38 3.06766 0.00000 0.00000 0.00000 0.00000 3.06767 D39 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02038 D40 1.09902 0.00000 0.00000 0.00000 0.00000 1.09902 D41 -3.11891 0.00000 0.00000 0.00000 0.00000 -3.11891 D42 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D43 -1.02295 0.00000 0.00000 0.00000 0.00000 -1.02295 D44 1.04230 0.00000 0.00000 0.00000 0.00000 1.04231 D45 1.04586 0.00000 0.00000 0.00000 0.00000 1.04586 D46 -3.11793 0.00000 0.00000 0.00000 0.00000 -3.11792 D47 -1.05267 0.00000 0.00000 0.00000 0.00000 -1.05267 D48 -0.04964 0.00001 0.00000 0.00001 0.00001 -0.04963 D49 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D50 2.02650 0.00001 0.00000 0.00001 0.00001 2.02650 D51 -1.06794 0.00000 0.00000 0.00000 0.00000 -1.06794 D52 -2.15226 0.00001 0.00000 0.00001 0.00001 -2.15225 D53 1.03649 0.00000 0.00000 0.00000 0.00000 1.03650 D54 0.99795 -0.00000 0.00000 -0.00000 -0.00000 0.99795 D55 3.09720 -0.00000 0.00000 -0.00000 -0.00000 3.09720 D56 -1.08704 -0.00000 0.00000 -0.00000 -0.00000 -1.08704 D57 -1.12091 0.00001 0.00000 0.00001 0.00001 -1.12091 D58 0.97833 0.00000 0.00000 0.00000 0.00000 0.97834 D59 3.07728 0.00000 0.00000 0.00000 0.00000 3.07729 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 -0.00000 0.00000 -0.00000 -0.00000 -1.10022 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.33461 0.00001 0.00000 0.00001 0.00001 2.33462 D64 -0.80401 0.00001 0.00000 0.00001 0.00001 -0.80400 D65 -1.81692 0.00001 0.00000 0.00001 0.00001 -1.81691 D66 1.32764 0.00001 0.00000 0.00001 0.00001 1.32765 D67 0.27206 0.00001 0.00000 0.00001 0.00001 0.27207 D68 -2.86656 0.00001 0.00000 0.00001 0.00001 -2.86655 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D71 3.09557 0.00000 0.00000 0.00000 0.00000 3.09557 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84519 0.00001 0.00000 0.00001 0.00001 2.84520 D74 -0.29592 0.00001 0.00000 0.00001 0.00001 -0.29592 D75 -0.31141 0.00001 0.00000 0.00001 0.00001 -0.31140 D76 2.83066 0.00001 0.00000 0.00001 0.00001 2.83067 D77 3.12835 0.00000 0.00000 0.00000 0.00000 3.12836 D78 -0.03728 0.00000 0.00000 0.00000 0.00000 -0.03728 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10384 0.00000 0.00000 0.00000 0.00000 3.10384 D81 -3.13173 -0.00000 0.00000 -0.00000 -0.00000 -3.13174 D82 0.00346 -0.00000 0.00000 -0.00000 -0.00000 0.00346 D83 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D90 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D91 0.01089 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D92 -3.12722 -0.00000 0.00000 -0.00000 -0.00000 -3.12722 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09765 -0.00000 0.00000 -0.00000 -0.00000 -3.09765 D102 0.02920 -0.00000 0.00000 -0.00000 -0.00000 0.02919 D103 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D104 3.12600 0.00000 0.00000 0.00000 0.00000 3.12600 D105 -0.03518 0.00000 0.00000 0.00000 0.00000 -0.03518 D106 3.09476 0.00000 0.00000 0.00000 0.00000 3.09476 D107 -3.13091 -0.00000 0.00000 -0.00000 -0.00000 -3.13091 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13152 0.00000 0.00000 0.00000 0.00000 3.13153 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00996 0.00000 0.00000 0.00000 0.00000 -0.00996 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003224 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.026362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997258 7.964447 6.677336 2 9 0 -2.064479 10.762618 2.810880 3 9 0 2.430318 9.545230 0.020736 4 8 0 1.047354 8.400524 4.456856 5 7 0 1.087285 11.117612 5.117125 6 7 0 2.049448 10.817444 6.013281 7 7 0 2.793563 12.358438 4.529107 8 7 0 -0.522525 7.364570 6.468675 9 7 0 3.815761 4.328051 11.957793 10 6 0 3.046350 11.589527 5.619399 11 6 0 1.552120 12.026790 4.236943 12 6 0 -0.157439 10.397203 5.118443 13 6 0 -0.093960 9.162323 4.175715 14 6 0 -1.385891 8.298821 4.349967 15 6 0 -1.352979 7.072444 3.431020 16 6 0 -1.511475 7.858436 5.779875 17 6 0 -2.202262 7.297934 8.044949 18 6 0 -0.884866 7.048080 7.757430 19 6 0 3.018201 4.797013 11.243658 20 6 0 0.116214 6.480697 8.667216 21 6 0 -0.084216 6.467874 10.054712 22 6 0 0.862158 5.914859 10.902583 23 6 0 2.039025 5.368271 10.371519 24 6 0 2.254657 5.386975 8.987147 25 6 0 1.299745 5.939095 8.146899 26 6 0 0.035802 9.647364 2.740920 27 6 0 1.181285 9.353420 2.002060 28 6 0 1.318761 9.842192 0.710291 29 6 0 0.345262 10.629931 0.110746 30 6 0 -0.802632 10.930873 0.837904 31 6 0 -0.936878 10.438966 2.126923 32 1 0 3.991230 11.602743 6.144617 33 1 0 0.956739 12.408544 3.419467 34 1 0 0.910608 8.008783 5.339028 35 1 0 -2.250744 8.920122 4.099834 36 1 0 -2.740277 7.103333 8.961902 37 1 0 -0.978682 6.914381 10.478767 38 1 0 0.705997 5.909972 11.976588 39 1 0 3.169037 4.966299 8.581086 40 1 0 1.458644 5.951249 7.073882 41 1 0 1.964320 8.754248 2.450076 42 1 0 0.490010 10.996599 -0.899752 43 1 0 -1.596059 11.541910 0.420248 44 1 0 -0.967682 11.065745 4.821976 45 1 0 -0.326206 10.072704 6.147014 46 1 0 -0.459362 6.479590 3.637108 47 1 0 -2.235962 6.446804 3.587103 48 1 0 -1.327418 7.381965 2.382903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863057 0.000000 3 F 8.733143 5.428641 0.000000 4 O 4.634607 4.239366 4.785614 0.000000 5 N 5.390752 3.921531 5.499937 2.796447 0.000000 6 N 5.835221 5.213711 6.137931 3.044364 1.348687 7 N 7.579951 5.394397 5.326491 4.326609 2.190159 8 N 2.554936 5.225305 7.419601 2.754112 4.301569 9 N 9.355417 12.635145 13.100830 8.972913 10.016859 10 C 7.126404 5.890002 5.991967 3.939192 2.076756 11 C 6.569246 4.087979 4.970491 3.667827 1.348108 12 C 4.051299 3.015821 5.780049 2.424036 1.438169 13 C 4.015240 2.882128 4.876725 1.400705 2.470779 14 C 2.850430 2.983215 5.904171 2.437714 3.827626 15 C 3.746717 3.808962 5.661983 2.928777 5.016097 16 C 1.739030 4.189870 7.179881 2.931185 4.220784 17 C 1.716574 6.278415 9.534104 4.964889 5.829512 18 C 2.543331 6.297432 8.779673 4.056646 5.236572 19 C 8.189609 11.512334 12.200212 7.932857 9.011816 20 C 3.981815 7.575417 9.460870 4.720158 5.920060 21 C 4.704489 8.650975 10.792298 6.029228 6.882750 22 C 6.078538 9.876317 11.578140 6.910878 7.784013 23 C 6.763969 10.153866 11.168653 6.720209 7.846616 24 C 6.289770 9.257362 9.885265 5.573383 7.012848 25 C 4.972515 7.940874 8.961971 4.442832 6.003475 26 C 5.246622 2.379048 3.625402 2.349954 2.985565 27 C 6.422435 3.629740 2.350005 2.636659 3.581178 28 C 7.599972 4.087294 1.341355 4.023532 4.593524 29 C 7.835646 3.621489 2.352050 4.934760 5.084512 30 C 6.907607 2.348021 3.611058 4.787684 4.681708 31 C 5.574465 1.357951 4.070971 3.677092 3.674112 32 H 7.896833 6.963564 6.646181 4.665743 3.118332 33 H 6.782168 3.493881 4.682027 4.141088 2.136724 34 H 4.130914 4.777686 5.740594 0.974879 3.121742 35 H 2.848528 2.256300 6.240365 3.357811 4.123867 36 H 2.454954 7.189029 10.613311 6.026964 6.748850 37 H 4.430369 8.647796 11.309866 6.525095 7.119170 38 H 6.783586 10.734706 12.614705 7.928792 8.620738 39 H 7.115923 9.709907 9.736114 5.771024 7.360121 40 H 4.905637 7.330406 7.975445 3.607899 5.536977 41 H 6.565879 4.516077 2.597018 2.234527 3.669855 42 H 8.875091 4.510981 2.592020 5.978586 6.047660 43 H 7.342530 2.557701 4.511991 5.757616 5.425958 44 H 4.144826 2.310705 6.075384 3.361113 2.076702 45 H 3.443909 3.824574 6.738542 2.745813 2.037268 46 H 4.229503 4.647944 5.552166 2.575300 5.108211 47 H 3.525954 4.388414 6.640285 3.918374 5.933075 48 H 4.644330 3.486436 4.937624 3.313349 5.221285 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329522 6.300561 0.000000 9 N 8.976040 10.987146 7.627030 0.000000 10 C 1.321011 1.357888 5.595390 9.669347 0.000000 11 C 2.205727 1.317775 5.569656 11.135806 2.082092 12 C 2.418200 3.591959 3.339652 9.969836 3.454975 13 C 3.272656 4.321785 2.945038 9.960765 4.223398 14 C 4.572924 5.829273 2.471264 10.035099 5.664359 15 C 5.680634 6.807447 3.162647 10.341828 6.674364 16 C 4.635772 6.351991 1.302449 8.888742 5.892416 17 C 5.881468 7.932724 2.304473 7.768343 7.200624 18 C 5.085309 7.221691 1.375627 6.865675 6.375765 19 C 8.033736 10.114881 6.475304 1.168766 8.818806 20 C 5.439498 7.670722 2.454140 5.398928 6.631367 21 C 6.309076 8.573953 3.722344 4.838427 7.463497 22 C 7.024974 9.266673 4.866061 3.514996 8.055097 23 C 6.977666 9.141419 5.077296 2.599060 7.893122 24 C 6.194835 8.292517 4.238670 3.518963 7.102123 25 C 5.377049 7.518502 2.858161 4.842387 6.431661 26 C 4.016492 4.260608 4.406703 11.293092 4.595762 27 C 4.357404 4.244472 5.177754 11.459119 4.643682 28 C 5.441206 4.805194 6.533600 12.772903 5.489725 29 C 6.146490 5.338898 7.199923 13.860396 6.209827 30 C 5.910309 5.347479 6.671024 13.732397 6.173424 31 C 4.915808 4.834361 5.336141 12.513067 5.421003 32 H 2.098681 2.148337 6.200089 9.313697 1.081124 33 H 3.233185 2.146563 6.076805 12.098404 3.142763 34 H 3.104859 4.808429 1.935195 8.111458 4.178723 35 H 5.074718 6.119749 3.319320 10.937875 6.123235 36 H 6.740212 8.825485 3.347066 7.723936 8.048808 37 H 6.659132 8.903148 4.060984 5.644759 7.853110 38 H 7.838952 10.070035 5.827712 3.489048 8.840161 39 H 6.487141 8.438201 4.882788 3.496822 7.256294 40 H 5.015354 7.022105 2.507744 5.660686 6.035438 41 H 4.118308 4.242665 4.925925 10.649682 4.387961 42 H 7.089004 6.052560 8.277112 14.860909 7.027501 43 H 6.715400 6.067802 7.428736 14.643856 6.970323 44 H 3.253297 3.987956 4.075349 10.917771 4.125855 45 H 2.493242 4.192274 2.734226 9.160899 3.735406 46 H 5.545927 6.777761 2.967314 9.598937 6.506224 47 H 6.584343 7.818625 3.475862 10.544236 7.647263 48 H 6.032030 6.808374 4.164335 11.289694 6.878104 11 12 13 14 15 11 C 0.000000 12 C 2.520950 0.000000 13 C 3.304316 1.554894 0.000000 14 C 4.747888 2.550071 1.563677 0.000000 15 C 5.799540 3.915448 2.550940 1.532823 0.000000 16 C 5.398280 2.952329 2.506551 1.501448 2.481939 17 C 7.138513 4.727706 4.784543 3.914221 4.696857 18 C 6.566604 4.325509 4.233703 3.664176 4.351729 19 C 10.174141 8.886230 8.871150 8.898408 9.236997 20 C 7.242119 5.292230 5.235348 4.919403 5.470506 21 C 8.211308 6.309655 6.467052 6.131137 6.771156 22 C 9.069868 7.388319 7.530667 7.326239 7.878520 23 C 9.066751 7.596671 7.571819 7.521785 7.910778 24 C 8.194214 6.774028 6.551270 6.575399 6.835670 25 C 7.239577 5.582979 5.301124 5.215135 5.528194 26 C 3.193583 2.500444 1.520112 2.535511 3.005856 27 C 3.504159 3.548733 2.527359 3.635277 3.696927 28 C 4.155021 4.681774 3.803572 4.790029 4.712968 29 C 4.520313 5.038244 4.344049 5.138284 5.154024 30 C 4.277774 4.361662 3.843301 4.427469 4.681305 31 C 3.628840 3.091676 2.556927 3.118294 3.634182 32 H 3.125427 4.440475 5.149855 6.561258 7.513175 33 H 1.080963 2.858917 3.494829 4.821159 5.814541 34 H 4.215508 2.625630 1.921747 2.517195 3.105004 35 H 4.912429 2.757038 2.171667 1.093870 2.160372 36 H 8.061658 5.682676 5.843802 4.953130 5.702298 37 H 8.455889 6.444964 6.750144 6.296402 7.059449 38 H 9.901186 8.241050 8.489484 8.261231 8.866648 39 H 8.446096 7.249142 6.903699 7.053754 7.169913 40 H 6.705905 5.118786 4.595753 4.584995 4.736321 41 H 3.751312 3.784356 2.716776 3.878262 3.846451 42 H 5.345560 6.082528 5.428255 6.193268 6.127903 43 H 4.971248 5.045099 4.692789 5.099460 5.394439 44 H 2.759579 1.091483 2.191816 2.837880 4.246135 45 H 3.315861 1.091668 2.183747 2.738425 4.175218 46 H 5.931045 4.199191 2.760557 2.162458 1.092016 47 H 6.775552 4.719207 3.508372 2.175901 1.093364 48 H 5.770927 4.235999 2.811630 2.171033 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227116 1.371359 0.000000 19 C 7.729374 6.613591 5.696931 0.000000 20 C 3.589468 2.535828 1.466900 4.230174 0.000000 21 C 4.716457 3.035501 2.501037 3.718920 1.401957 22 C 5.971078 4.412441 3.772038 2.452435 2.423525 23 C 6.315867 5.208171 4.266656 1.430297 2.799882 24 C 5.529780 4.940003 3.758734 2.454160 2.423122 25 C 4.146038 3.757777 2.480737 3.721205 1.401716 26 C 3.850919 6.217835 5.724447 10.233141 6.719764 27 C 4.874199 7.224259 6.535125 10.466243 7.335612 28 C 6.135650 8.524556 7.894632 11.802277 8.721147 29 C 6.577817 8.974612 8.533151 12.849486 9.512191 30 C 5.862201 8.191380 7.934903 12.668967 9.052429 31 C 4.509251 6.818380 6.572931 11.427561 7.717015 32 H 6.665782 7.778303 6.864579 8.559497 6.900334 33 H 5.689208 7.582394 7.137508 11.108691 7.961452 34 H 2.466463 4.185364 3.161542 7.044294 3.747391 35 H 2.120431 4.265884 4.329916 9.787545 5.693352 36 H 3.493628 1.080802 2.212771 6.609508 2.938377 37 H 4.822313 2.750951 2.726234 4.587307 2.160694 38 H 6.863888 5.083522 4.650530 2.668736 3.409621 39 H 6.174014 5.880036 4.631021 2.672209 3.408892 40 H 3.759445 4.019796 2.676250 4.599078 2.149685 41 H 4.896038 7.126279 6.260741 9.700385 6.872943 42 H 7.646661 10.046697 9.613943 13.866833 10.585838 43 H 6.503901 8.747278 8.633340 13.562126 9.826507 44 H 3.391181 5.109612 4.976483 9.819484 6.081395 45 H 2.538235 3.849817 3.471872 8.061871 4.410178 46 H 2.756739 4.810036 4.181063 8.531361 5.062931 47 H 2.706628 4.538496 4.424774 9.431377 5.598341 48 H 3.435159 5.729849 5.403043 10.201929 6.510679 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788973 2.426235 1.401190 0.000000 25 C 2.415514 2.790317 2.412739 1.386618 0.000000 26 C 7.975909 9.012614 8.974942 7.879694 6.676333 27 C 8.647143 9.546981 9.309402 8.104088 7.030696 28 C 10.033572 10.932303 10.671179 9.446226 8.398670 29 C 10.788403 11.788250 11.654929 10.484506 9.353862 30 C 10.265673 11.367924 11.397691 10.319495 9.097210 31 C 8.907662 10.035750 10.126268 9.097867 7.841647 32 H 7.633151 8.048687 7.781160 7.052052 6.582563 33 H 8.966696 9.908275 9.953281 9.054616 8.019977 34 H 5.059817 5.944746 5.794099 4.689255 3.509868 35 H 6.794699 8.062205 8.387597 7.527788 6.153960 36 H 2.941547 4.261015 5.276285 5.281656 4.282693 37 H 1.085937 2.137137 3.392420 3.874582 3.402943 38 H 2.151580 1.085309 2.155609 3.407144 3.875552 39 H 3.874269 3.407464 2.155031 1.085331 2.151535 40 H 3.395978 3.875058 3.398693 2.147703 1.084787 41 H 8.200884 8.984529 8.615084 7.359084 6.389095 42 H 11.867577 12.855260 12.693269 11.503592 10.395956 43 H 10.993381 12.148493 12.261951 11.229559 9.973883 44 H 7.021571 8.176412 8.502877 7.744711 6.517582 45 H 5.321979 6.427699 6.750737 6.056671 4.871342 46 H 6.428570 7.406245 7.268374 6.097756 4.870812 47 H 6.816188 7.962259 8.091171 7.102772 5.792299 48 H 7.825456 8.918048 8.899768 7.773498 6.496730 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824716 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572618 5.487807 6.306626 7.116674 7.182877 33 H 2.988756 3.375388 3.749247 3.805917 3.455917 34 H 3.193807 3.607862 4.995316 5.875796 5.633287 35 H 2.757503 4.045643 5.008052 5.057225 4.096381 36 H 7.271818 8.299454 9.595115 10.015009 9.187158 37 H 8.268776 9.081240 10.453394 11.092971 10.445546 38 H 9.985731 10.562880 11.948526 12.775224 12.310795 39 H 8.114005 8.153623 9.441783 10.573415 10.550221 40 H 5.870290 6.113515 7.460180 8.462561 8.294422 41 H 2.145094 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711011 3.937263 4.861158 4.910137 3.989770 45 H 3.451586 4.468841 5.684805 6.099009 5.399082 46 H 3.329135 3.691071 4.799487 5.505269 5.269469 47 H 4.015037 4.757978 5.695679 6.020492 5.451551 48 H 2.668066 3.213295 3.981534 4.302306 3.906043 31 32 33 34 35 31 C 0.000000 32 H 6.463938 0.000000 33 H 3.022530 4.157390 0.000000 34 H 4.431322 4.801641 4.800494 0.000000 35 H 2.815228 7.095057 4.787477 3.515720 0.000000 36 H 7.816369 8.572921 8.516559 5.222453 5.213451 37 H 9.065194 8.091084 9.152344 5.584268 6.806755 38 H 10.964794 8.787053 10.747959 6.964486 8.935691 39 H 9.405575 7.117217 9.323282 4.986797 8.067736 40 H 7.095810 6.262341 7.436619 2.746544 5.605240 41 H 3.370408 5.086445 3.912648 3.164186 4.529457 42 H 3.392304 7.889810 4.568050 6.930103 6.067896 43 H 2.136293 7.999369 4.032759 6.554447 4.565276 44 H 2.767149 5.160287 2.733778 3.624960 2.602198 45 H 4.082671 4.580533 3.813346 2.538172 3.036979 46 H 4.264427 7.234783 6.099607 2.666793 3.062574 47 H 4.444896 8.479535 6.764893 3.925547 2.525948 48 H 3.092459 7.762311 5.617680 3.760364 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332337 0.000000 38 H 4.731728 2.467884 0.000000 39 H 6.295390 4.959818 4.299595 0.000000 40 H 4.745825 4.296676 4.960313 2.483392 0.000000 41 H 8.201380 8.746785 10.021362 7.306790 5.430662 42 H 11.083524 12.177531 13.846319 11.551104 9.485391 43 H 9.693816 11.089138 13.060137 11.512779 9.211815 44 H 5.998482 7.016639 8.976172 8.273246 6.092307 45 H 4.750631 5.400446 7.237245 6.649572 4.585974 46 H 5.826239 6.875102 8.439754 6.316506 3.971058 47 H 5.438183 7.020998 8.906558 7.506382 5.104244 48 H 6.734763 8.116850 9.916669 8.029385 5.640422 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423298 5.904898 4.471779 0.000000 45 H 4.544468 7.153790 6.047061 1.775767 0.000000 46 H 3.529497 6.472077 6.104700 4.763940 4.384955 47 H 4.925392 6.947188 6.033121 4.946520 4.831921 48 H 3.566961 5.210033 4.607529 4.432687 4.734029 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343069 0.0740020 0.0660883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0194376439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9650711146 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000245 0.000364 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245576 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003230 -0.000016306 0.000002537 2 9 -0.000001313 -0.000002056 0.000000158 3 9 -0.000000710 0.000001254 0.000001769 4 8 -0.000003032 -0.000008478 -0.000001244 5 7 -0.000008876 0.000011328 0.000008116 6 7 0.000001789 -0.000004514 -0.000002209 7 7 -0.000002540 -0.000000759 0.000000188 8 7 0.000002043 -0.000001023 -0.000000573 9 7 -0.009854379 0.005793511 -0.008821292 10 6 -0.000000267 0.000000259 0.000001145 11 6 0.000001601 -0.000001773 -0.000003027 12 6 -0.000000458 -0.000006830 -0.000000442 13 6 0.000002802 -0.000008404 -0.000002507 14 6 -0.000001032 -0.000008332 -0.000004883 15 6 -0.000005620 -0.000002901 0.000001273 16 6 0.000008939 0.000006739 0.000002603 17 6 -0.000004658 0.000012385 0.000004256 18 6 0.000010561 -0.000010506 -0.000001747 19 6 0.009588451 -0.005636150 0.008585340 20 6 -0.000026626 0.000014653 -0.000022530 21 6 0.000017440 -0.000023551 0.000041012 22 6 -0.000127832 0.000061573 0.000057566 23 6 0.000314082 -0.000185246 0.000282888 24 6 0.000024268 0.000002537 -0.000151479 25 6 0.000045365 -0.000010636 0.000015608 26 6 0.000008404 0.000019107 0.000006703 27 6 -0.000004566 -0.000010692 -0.000003615 28 6 0.000002430 -0.000000176 -0.000000870 29 6 -0.000000459 -0.000000827 -0.000000259 30 6 0.000000274 -0.000000858 -0.000000505 31 6 0.000002795 0.000003191 0.000000806 32 1 -0.000001336 0.000001335 0.000001367 33 1 -0.000001886 0.000003135 0.000002509 34 1 0.000004973 0.000009068 -0.000000251 35 1 0.000005157 0.000006327 -0.000001691 36 1 -0.000001667 -0.000000143 -0.000000047 37 1 0.000001865 -0.000005106 0.000003618 38 1 0.000001244 -0.000002578 -0.000005316 39 1 -0.000003332 0.000002702 0.000004378 40 1 0.000004023 -0.000003442 0.000001934 41 1 0.000001424 0.000001798 0.000000509 42 1 0.000001017 0.000000816 0.000000427 43 1 0.000000569 0.000000103 -0.000000084 44 1 -0.000001497 -0.000002145 -0.000001795 45 1 0.000000479 0.000002658 0.000001225 46 1 0.000000631 -0.000000684 0.000000144 47 1 0.000000530 -0.000000377 -0.000002084 48 1 0.000002159 0.000000015 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854379 RMS 0.001679472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014439015 RMS 0.000895872 Search for a local minimum. Step number 101 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313973 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87260 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83732 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04995 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86072 0.00000 0.00000 0.00000 0.00000 1.86072 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85830 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89900 A26 1.93042 -0.00000 0.00000 -0.00001 -0.00001 1.93041 A27 1.93614 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91474 0.00000 0.00000 0.00001 0.00001 1.91475 A29 1.89030 -0.00000 0.00000 -0.00001 -0.00001 1.89030 A30 1.91567 -0.00000 0.00000 -0.00001 -0.00001 1.91566 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92688 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11215 0.00000 0.00000 0.00000 0.00000 2.11216 A44 2.24372 0.00000 0.00000 0.00001 0.00001 2.24373 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20934 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11739 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07664 0.00002 0.00000 0.00008 0.00008 2.07673 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08022 -0.00001 0.00000 -0.00003 -0.00003 2.08019 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12206 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D2 -3.13977 -0.00000 0.00000 -0.00001 -0.00001 -3.13977 D3 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D4 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10422 D5 1.19125 -0.00001 0.00000 -0.00002 -0.00002 1.19123 D6 -0.92680 -0.00001 0.00000 -0.00002 -0.00002 -0.92682 D7 -3.03038 -0.00000 0.00000 -0.00001 -0.00001 -3.03039 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04839 -0.00000 0.00000 -0.00001 -0.00001 3.04838 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12933 0.00000 0.00000 0.00000 0.00000 3.12934 D12 -3.03858 0.00000 0.00000 0.00001 0.00001 -3.03857 D13 0.10584 0.00000 0.00000 0.00001 0.00001 0.10586 D14 -1.58830 0.00000 0.00000 0.00002 0.00002 -1.58828 D15 2.55468 0.00000 0.00000 0.00002 0.00002 2.55470 D16 0.50243 0.00000 0.00000 0.00002 0.00002 0.50245 D17 1.42443 0.00000 0.00000 0.00000 0.00000 1.42444 D18 -0.71578 0.00000 0.00000 0.00000 0.00000 -0.71577 D19 -2.76803 0.00000 0.00000 0.00000 0.00000 -2.76803 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D26 -0.00708 -0.00000 0.00000 -0.00000 -0.00000 -0.00708 D27 3.13180 0.00000 0.00000 0.00001 0.00001 3.13181 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14077 0.00000 0.00000 0.00001 0.00001 -3.14076 D30 0.88132 0.00000 0.00000 0.00000 0.00000 0.88132 D31 3.00775 0.00000 0.00000 0.00001 0.00001 3.00776 D32 -1.16142 0.00000 0.00000 0.00000 0.00000 -1.16141 D33 3.01127 0.00000 0.00000 0.00000 0.00000 3.01127 D34 -1.14548 0.00000 0.00000 0.00001 0.00001 -1.14548 D35 0.96854 0.00000 0.00000 0.00000 0.00000 0.96854 D36 -1.17279 0.00000 0.00000 0.00000 0.00000 -1.17278 D37 0.95365 0.00000 0.00000 0.00001 0.00001 0.95366 D38 3.06767 0.00000 0.00000 0.00000 0.00000 3.06767 D39 -1.02038 0.00000 0.00000 0.00001 0.00001 -1.02037 D40 1.09902 0.00000 0.00000 0.00001 0.00001 1.09903 D41 -3.11891 0.00000 0.00000 0.00001 0.00001 -3.11890 D42 3.14084 0.00000 0.00000 0.00001 0.00001 3.14085 D43 -1.02295 0.00000 0.00000 0.00001 0.00001 -1.02294 D44 1.04231 0.00000 0.00000 0.00001 0.00001 1.04232 D45 1.04586 0.00000 0.00000 0.00001 0.00001 1.04587 D46 -3.11792 0.00000 0.00000 0.00001 0.00001 -3.11792 D47 -1.05267 0.00000 0.00000 0.00001 0.00001 -1.05266 D48 -0.04963 0.00001 0.00000 0.00003 0.00003 -0.04961 D49 3.13911 0.00000 0.00000 0.00001 0.00001 3.13912 D50 2.02650 0.00001 0.00000 0.00003 0.00003 2.02653 D51 -1.06794 0.00000 0.00000 0.00001 0.00001 -1.06793 D52 -2.15225 0.00001 0.00000 0.00002 0.00002 -2.15222 D53 1.03650 0.00000 0.00000 0.00001 0.00001 1.03650 D54 0.99795 0.00000 0.00000 0.00001 0.00001 0.99796 D55 3.09720 0.00000 0.00000 0.00001 0.00001 3.09720 D56 -1.08704 0.00000 0.00000 0.00001 0.00001 -1.08703 D57 -1.12091 -0.00000 0.00000 -0.00000 -0.00000 -1.12091 D58 0.97834 -0.00000 0.00000 -0.00000 -0.00000 0.97834 D59 3.07729 -0.00000 0.00000 -0.00000 -0.00000 3.07728 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08372 D61 -1.10022 0.00000 0.00000 0.00000 0.00000 -1.10021 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99873 D63 2.33462 0.00001 0.00000 0.00004 0.00004 2.33466 D64 -0.80400 0.00001 0.00000 0.00003 0.00003 -0.80398 D65 -1.81691 0.00001 0.00000 0.00004 0.00004 -1.81687 D66 1.32765 0.00001 0.00000 0.00003 0.00003 1.32768 D67 0.27207 0.00001 0.00000 0.00004 0.00004 0.27211 D68 -2.86655 0.00001 0.00000 0.00003 0.00003 -2.86653 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14155 -0.00000 0.00000 -0.00001 -0.00001 3.14154 D71 3.09557 0.00000 0.00000 0.00000 0.00000 3.09557 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84520 0.00001 0.00000 0.00004 0.00004 2.84524 D74 -0.29592 0.00001 0.00000 0.00005 0.00005 -0.29587 D75 -0.31140 0.00001 0.00000 0.00005 0.00005 -0.31135 D76 2.83067 0.00002 0.00000 0.00005 0.00005 2.83072 D77 3.12836 0.00000 0.00000 0.00001 0.00001 3.12836 D78 -0.03728 0.00000 0.00000 0.00001 0.00001 -0.03727 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10384 0.00000 0.00000 0.00000 0.00000 3.10384 D81 -3.13174 -0.00000 0.00000 -0.00001 -0.00001 -3.13175 D82 0.00346 -0.00000 0.00000 -0.00001 -0.00001 0.00345 D83 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13729 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D90 0.00315 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01089 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D92 -3.12722 -0.00000 0.00000 -0.00000 -0.00000 -3.12722 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09765 -0.00000 0.00000 -0.00001 -0.00001 -3.09767 D102 0.02919 -0.00000 0.00000 -0.00001 -0.00001 0.02918 D103 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D104 3.12600 0.00000 0.00000 0.00000 0.00000 3.12601 D105 -0.03518 0.00000 0.00000 0.00001 0.00001 -0.03517 D106 3.09476 0.00000 0.00000 0.00001 0.00001 3.09478 D107 -3.13091 -0.00000 0.00000 -0.00001 -0.00001 -3.13092 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13153 0.00000 0.00000 0.00001 0.00001 3.13153 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00995 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032994 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.153672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996729 7.963937 6.677923 2 9 0 -2.064379 10.762283 2.811518 3 9 0 2.430163 9.545121 0.020869 4 8 0 1.047733 8.400329 4.457138 5 7 0 1.087565 11.117406 5.117447 6 7 0 2.049835 10.817258 6.013499 7 7 0 2.793719 12.358328 4.529287 8 7 0 -0.521951 7.364272 6.469106 9 7 0 3.798301 4.338975 11.941314 10 6 0 3.046658 11.589402 5.619534 11 6 0 1.552265 12.026630 4.237240 12 6 0 -0.157114 10.396927 5.118871 13 6 0 -0.093652 9.162066 4.176114 14 6 0 -1.385523 8.298487 4.350465 15 6 0 -1.352618 7.072121 3.431502 16 6 0 -1.510976 7.858070 5.780375 17 6 0 -2.201619 7.297469 8.045475 18 6 0 -0.884212 7.047730 7.757869 19 6 0 3.018724 4.797263 11.243389 20 6 0 0.116943 6.480430 8.667572 21 6 0 -0.083496 6.467544 10.055142 22 6 0 0.862868 5.914653 10.902980 23 6 0 2.039937 5.368160 10.371744 24 6 0 2.255573 5.386941 8.987169 25 6 0 1.300559 5.938977 8.147104 26 6 0 0.035947 9.647133 2.741314 27 6 0 1.181361 9.353242 2.002328 28 6 0 1.318673 9.842030 0.710548 29 6 0 0.345072 10.629732 0.111116 30 6 0 -0.802754 10.930618 0.838403 31 6 0 -0.936836 10.438694 2.127432 32 1 0 3.991592 11.602651 6.144655 33 1 0 0.956782 12.408378 3.419835 34 1 0 0.911102 8.008582 5.339317 35 1 0 -2.250429 8.919747 4.100408 36 1 0 -2.739572 7.102810 8.962456 37 1 0 -0.978009 6.913931 10.479214 38 1 0 0.706733 5.909703 11.976978 39 1 0 3.169973 4.966400 8.581042 40 1 0 1.459378 5.951217 7.074078 41 1 0 1.964471 8.754099 2.450252 42 1 0 0.489692 10.996413 -0.899396 43 1 0 -1.596255 11.541622 0.420838 44 1 0 -0.967425 11.065426 4.822493 45 1 0 -0.325762 10.072402 6.147454 46 1 0 -0.458955 6.479311 3.637513 47 1 0 -2.235556 6.446433 3.587644 48 1 0 -1.327155 7.381659 2.383389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863034 0.000000 3 F 8.733136 5.428639 0.000000 4 O 4.634652 4.239355 4.785619 0.000000 5 N 5.390817 3.921501 5.499978 2.796444 0.000000 6 N 5.835299 5.213680 6.137963 3.044341 1.348689 7 N 7.580013 5.394369 5.326551 4.326596 2.190156 8 N 2.554941 5.225276 7.419625 2.754149 4.301574 9 N 9.328240 12.608849 13.079479 8.948358 9.993017 10 C 7.126479 5.889973 5.992011 3.939168 2.076756 11 C 6.569304 4.087954 4.970551 3.667828 1.348109 12 C 4.051357 3.015795 5.780069 2.424036 1.438165 13 C 4.015273 2.882114 4.876724 1.400707 2.470776 14 C 2.850433 2.983201 5.904148 2.437722 3.827627 15 C 3.746690 3.808973 5.661942 2.928780 5.016097 16 C 1.739041 4.189847 7.179876 2.931210 4.220801 17 C 1.716560 6.278381 9.534131 4.964952 5.829580 18 C 2.543313 6.297386 8.779704 4.056693 5.236601 19 C 8.188833 11.511553 12.199735 7.932219 9.011146 20 C 3.981764 7.575341 9.460909 4.720184 5.920054 21 C 4.704436 8.650940 10.792432 6.029343 6.882836 22 C 6.078417 9.876236 11.578301 6.910979 7.784055 23 C 6.763903 10.153767 11.168702 6.720200 7.846559 24 C 6.289690 9.257157 9.885114 5.573201 7.012647 25 C 4.972488 7.940753 8.961918 4.442749 6.003358 26 C 5.246633 2.379045 3.625397 2.349954 2.985566 27 C 6.422445 3.629740 2.350001 2.636664 3.581206 28 C 7.599967 4.087296 1.341351 4.023537 4.593556 29 C 7.835627 3.621491 2.352048 4.934763 5.084533 30 C 6.907584 2.348025 3.611055 4.787683 4.681710 31 C 5.574455 1.357953 4.070967 3.677089 3.674103 32 H 7.896913 6.963534 6.646221 4.665714 3.118332 33 H 6.782215 3.493866 4.682100 4.141102 2.136726 34 H 4.130980 4.777669 5.740591 0.974871 3.121723 35 H 2.848529 2.256278 6.240327 3.357815 4.123866 36 H 2.454945 7.188995 10.613341 6.027032 6.748929 37 H 4.430300 8.647749 11.309986 6.525213 7.119294 38 H 6.783471 10.734628 12.614872 7.928902 8.620810 39 H 7.115849 9.709691 9.735942 5.770819 7.359877 40 H 4.905596 7.330255 7.975358 3.607766 5.536801 41 H 6.565902 4.516077 2.597014 2.234537 3.669893 42 H 8.875066 4.510985 2.592019 5.978588 6.047684 43 H 7.342497 2.557706 4.511988 5.757614 5.425954 44 H 4.144868 2.310676 6.075403 3.361114 2.076700 45 H 3.443992 3.824551 6.738560 2.745812 2.037263 46 H 4.229480 4.647956 5.552145 2.575307 5.108214 47 H 3.525908 4.388420 6.640233 3.918383 5.933079 48 H 4.644303 3.486461 4.937561 3.313340 5.221279 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329524 6.300569 0.000000 9 N 8.953451 10.966192 7.600136 0.000000 10 C 1.321010 1.357889 5.595397 9.648760 0.000000 11 C 2.205731 1.317773 5.569666 11.112942 2.082094 12 C 2.418194 3.591953 3.339646 9.944336 3.454969 13 C 3.272641 4.321775 2.945049 9.935182 4.223383 14 C 4.572918 5.829267 2.471265 10.008534 5.664352 15 C 5.680621 6.807440 3.162656 10.315957 6.674349 16 C 4.635787 6.352004 1.302443 8.861694 5.892430 17 C 5.881557 7.932798 2.304493 7.741401 7.200714 18 C 5.085352 7.221729 1.375624 6.838457 6.375813 19 C 8.033110 10.114322 6.474543 1.142307 8.818258 20 C 5.439509 7.670738 2.454102 5.371742 6.631392 21 C 6.309200 8.574076 3.722367 4.812152 7.463639 22 C 7.025059 9.266773 4.866041 3.489652 8.055216 23 C 6.977613 9.141386 5.077236 2.571889 7.893088 24 C 6.194626 8.292319 4.238528 3.493596 7.101922 25 C 5.376924 7.518390 2.858091 4.816094 6.431545 26 C 4.016482 4.260603 4.406715 11.268179 4.595752 27 C 4.357417 4.244499 5.177778 11.435677 4.643697 28 C 5.441228 4.805236 6.533619 12.749992 5.489753 29 C 6.146504 5.338929 7.199930 13.836619 6.209847 30 C 5.910307 5.347486 6.671019 13.707447 6.173426 31 C 4.915794 4.834351 5.336135 12.487609 5.420989 32 H 2.098681 2.148339 6.200097 9.295139 1.081124 33 H 3.233190 2.146562 6.076818 12.074979 3.142766 34 H 3.104819 4.808398 1.935252 8.086304 4.178683 35 H 5.074715 6.119739 3.319317 10.911022 6.123228 36 H 6.740319 8.825574 3.347088 7.697802 8.048918 37 H 6.659311 8.903315 4.061005 5.619721 7.853309 38 H 7.839075 10.070172 5.827700 3.467889 8.840323 39 H 6.486874 8.437943 4.882660 3.475613 7.256024 40 H 5.015160 7.021930 2.507665 5.635590 6.035253 41 H 4.118330 4.242701 4.925963 10.627160 4.387985 42 H 7.089023 6.052599 8.277118 14.837527 7.027528 43 H 6.715395 6.067804 7.428723 14.618507 6.970320 44 H 3.253297 3.987953 4.075331 10.891965 4.125855 45 H 2.493235 4.192265 2.734212 9.135037 3.735399 46 H 5.545911 6.777758 2.967329 9.573839 6.506209 47 H 6.584335 7.818620 3.475873 10.518204 7.647254 48 H 6.032007 6.808357 4.164341 11.264198 6.878079 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304316 1.554895 0.000000 14 C 4.747890 2.550075 1.563680 0.000000 15 C 5.799544 3.915453 2.550944 1.532824 0.000000 16 C 5.398296 2.952342 2.506564 1.501448 2.481934 17 C 7.138576 4.727753 4.784579 3.914224 4.696843 18 C 6.566634 4.325517 4.233718 3.664165 4.351718 19 C 10.173514 8.885489 8.870444 8.897661 9.236298 20 C 7.242122 5.292196 5.235334 4.919365 5.470479 21 C 8.211403 6.309694 6.467110 6.131147 6.771173 22 C 9.069929 7.388305 7.530693 7.326211 7.878521 23 C 9.066708 7.596592 7.571774 7.521729 7.910745 24 C 8.194018 6.773828 6.551082 6.575234 6.835519 25 C 7.239468 5.582859 5.301027 5.215054 5.528134 26 C 3.193590 2.500448 1.520111 2.535505 3.005854 27 C 3.504198 3.548751 2.527361 3.635265 3.696905 28 C 4.155069 4.681792 3.803573 4.790010 4.712938 29 C 4.520347 5.038254 4.344046 5.138262 5.153999 30 C 4.277786 4.361661 3.843295 4.427450 4.681294 31 C 3.628836 3.091669 2.556919 3.118282 3.634183 32 H 3.125429 4.440469 5.149838 6.561249 7.513154 33 H 1.080963 2.858920 3.494841 4.821169 5.814560 34 H 4.215492 2.625619 1.921743 2.517212 3.105019 35 H 4.912425 2.757044 2.171666 1.093871 2.160375 36 H 8.061732 5.682731 5.843842 4.953135 5.702283 37 H 8.456017 6.445029 6.750205 6.296398 7.059433 38 H 9.901275 8.241058 8.489520 8.261206 8.866640 39 H 8.445853 7.248914 6.903496 7.053590 7.169774 40 H 6.705738 5.118615 4.595612 4.584889 4.736255 41 H 3.751359 3.784381 2.716783 3.878254 3.846425 42 H 5.345599 6.082539 5.428252 6.193244 6.127875 43 H 4.971251 5.045093 4.692782 5.099441 5.394431 44 H 2.759578 1.091483 2.191817 2.837880 4.246141 45 H 3.315857 1.091669 2.183750 2.738436 4.175226 46 H 5.931056 4.199196 2.760564 2.162460 1.092016 47 H 6.775556 4.719214 3.508378 2.175904 1.093365 48 H 5.770925 4.236000 2.811627 2.171030 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433504 0.000000 18 C 2.227098 1.371367 0.000000 19 C 7.728600 6.612842 5.696172 0.000000 20 C 3.589418 2.535801 1.466868 4.229447 0.000000 21 C 4.716449 3.035454 2.501045 3.718272 1.402031 22 C 5.971020 4.412323 3.771985 2.451971 2.423541 23 C 6.315799 5.208125 4.266609 1.429585 2.799867 24 C 5.529638 4.939986 3.758677 2.453701 2.423138 25 C 4.145968 3.757802 2.480738 3.720563 1.401787 26 C 3.850923 6.217857 5.724457 10.232472 6.719755 27 C 4.874203 7.224292 6.535153 10.465662 7.335634 28 C 6.135647 8.524577 7.894653 11.801721 8.721167 29 C 6.577805 8.974612 8.533153 12.848877 9.512187 30 C 5.862185 8.191367 7.934889 12.668287 9.052398 31 C 4.509240 6.818373 6.572916 11.426849 7.716977 32 H 6.665797 7.778404 6.864636 8.559023 6.900374 33 H 5.689225 7.582442 7.137530 11.108046 7.961447 34 H 2.466505 4.185452 3.161611 7.043630 3.747429 35 H 2.120433 4.265878 4.329897 9.786778 5.693303 36 H 3.493638 1.080804 2.212786 6.608796 2.938365 37 H 4.822297 2.750892 2.726246 4.586733 2.160761 38 H 6.863837 5.083416 4.650494 2.668517 3.409655 39 H 6.173879 5.880027 4.630979 2.671999 3.408925 40 H 3.759356 4.019814 2.676252 4.598514 2.149749 41 H 4.896052 7.126332 6.260790 9.699860 6.872992 42 H 7.646647 10.046694 9.613945 13.866243 10.585836 43 H 6.503880 8.747250 8.633312 13.561417 9.826461 44 H 3.391182 5.109633 4.976468 9.818715 6.081338 45 H 2.538256 3.849880 3.471878 8.061094 4.410130 46 H 2.756734 4.810030 4.181062 8.530704 5.062920 47 H 2.706622 4.538466 4.424756 9.430677 5.598311 48 H 3.435152 5.729834 5.403031 10.201244 6.510652 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789178 2.426610 1.401392 0.000000 25 C 2.415699 2.790523 2.412786 1.386545 0.000000 26 C 7.975972 9.012657 8.974912 7.879510 6.676243 27 C 8.647250 9.547091 9.309413 8.103918 7.030625 28 C 10.033677 10.932416 10.671197 9.446061 8.398602 29 C 10.788472 11.788316 11.654922 10.484331 9.353782 30 C 10.265702 11.367933 11.397650 10.319308 9.097116 31 C 8.907682 10.035742 10.126213 9.097675 7.841546 32 H 7.633320 8.048844 7.781139 7.051858 6.582451 33 H 8.966771 9.908316 9.953238 9.054427 8.019875 34 H 5.059944 5.944847 5.794085 4.689076 3.509787 35 H 6.794685 8.062145 8.387530 7.527629 6.153880 36 H 2.941473 4.260859 5.276250 5.281693 4.282751 37 H 1.085933 2.137044 3.392485 3.874783 3.403108 38 H 2.151535 1.085299 2.155801 3.407512 3.875748 39 H 3.874464 3.407832 2.155228 1.085321 2.151492 40 H 3.396144 3.875261 3.398765 2.147615 1.084784 41 H 8.201028 8.984687 8.615122 7.358926 6.389039 42 H 11.867649 12.855334 12.693269 11.503420 10.395880 43 H 10.993385 12.148471 12.261895 11.229368 9.973783 44 H 7.021571 8.176353 8.502779 7.744510 6.517458 45 H 5.322003 6.427654 6.750634 6.056469 4.871213 46 H 6.428613 7.406286 7.268356 6.097603 4.870756 47 H 6.816182 7.962233 8.091139 7.102650 5.792262 48 H 7.825477 8.918057 8.899736 7.773336 6.496662 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572603 5.487815 6.306648 7.116690 7.182875 33 H 2.988779 3.375443 3.749313 3.805969 3.455942 34 H 3.193801 3.607859 4.995313 5.875789 5.633278 35 H 2.757488 4.045620 5.008019 5.057186 4.096345 36 H 7.271842 8.299490 9.595137 10.015010 9.187144 37 H 8.268832 9.081339 10.453485 11.093024 10.445560 38 H 9.985780 10.562995 11.948645 12.775294 12.310808 39 H 8.113803 8.153431 9.441597 10.573223 10.550020 40 H 5.870162 6.113405 7.460077 8.462448 8.294295 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909119 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711017 3.937281 4.861176 4.910148 3.989770 45 H 3.451589 4.468856 5.684820 6.099017 5.399081 46 H 3.329144 3.691063 4.799476 5.505264 5.269473 47 H 4.015032 4.757951 5.695640 6.020455 5.451529 48 H 2.668058 3.213254 3.981486 4.302272 3.906033 31 32 33 34 35 31 C 0.000000 32 H 6.463921 0.000000 33 H 3.022540 4.157392 0.000000 34 H 4.431312 4.801596 4.800490 0.000000 35 H 2.815202 7.095050 4.787476 3.515735 0.000000 36 H 7.816363 8.573047 8.516615 5.222545 5.213446 37 H 9.065203 8.091318 9.152442 5.584402 6.806725 38 H 10.964790 8.787260 10.748022 6.964596 8.935631 39 H 9.405369 7.116942 9.323052 4.986597 8.067576 40 H 7.095675 6.262160 7.436466 2.746408 5.605136 41 H 3.370409 5.086461 3.912708 3.164187 4.529441 42 H 3.392303 7.889834 4.568104 6.930098 6.067854 43 H 2.136292 7.999365 4.032772 6.554437 4.565239 44 H 2.767143 5.160288 2.733778 3.624950 2.602200 45 H 4.082665 4.580526 3.813346 2.538163 3.036996 46 H 4.264438 7.234760 6.099634 2.666808 3.062577 47 H 4.444890 8.479521 6.764908 3.925573 2.525952 48 H 3.092463 7.762279 5.617695 3.760364 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332238 0.000000 38 H 4.731581 2.467817 0.000000 39 H 6.295431 4.960009 4.299971 0.000000 40 H 4.745873 4.296815 4.960506 2.483332 0.000000 41 H 8.201438 8.746922 10.021527 7.306606 5.430566 42 H 11.083519 12.177584 13.846397 11.550916 9.485282 43 H 9.693784 11.089124 13.060116 11.512576 9.211684 44 H 5.998510 7.016660 8.976131 8.273020 6.092137 45 H 4.750704 5.400510 7.237227 6.649343 4.585796 46 H 5.826232 6.875114 8.439784 6.316368 3.971004 47 H 5.438149 7.020948 8.906518 7.506282 5.104214 48 H 6.734745 8.116838 9.916668 8.029230 5.640346 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423322 5.904910 4.471773 0.000000 45 H 4.544490 7.153799 6.047056 1.775767 0.000000 46 H 3.529483 6.472069 6.104706 4.763945 4.384957 47 H 4.925365 6.947145 6.033102 4.946525 4.831934 48 H 3.566913 5.209996 4.607528 4.432694 4.734033 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772238 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344532 0.0740565 0.0661410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9064772054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8521297449 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000551 0.000214 -0.000323 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156622 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004429 -0.000000398 -0.000030492 2 9 0.000001566 -0.000000137 -0.000004792 3 9 0.000007170 -0.000000394 -0.000003948 4 8 0.000001456 0.000001757 -0.000015389 5 7 -0.000001630 0.000013496 0.000008893 6 7 0.000000591 0.000000334 -0.000007039 7 7 0.000005961 0.000003358 0.000000521 8 7 -0.000005776 0.000011851 0.000003805 9 7 0.035470813 -0.020846614 0.031751361 10 6 -0.000003137 0.000000735 -0.000001182 11 6 -0.000002220 -0.000007198 0.000001311 12 6 -0.000006698 -0.000010488 0.000001424 13 6 -0.000001781 -0.000017498 -0.000000094 14 6 0.000000565 -0.000011738 -0.000002319 15 6 -0.000003750 0.000002811 -0.000001974 16 6 -0.000022863 0.000014917 0.000001992 17 6 0.000030562 -0.000000193 -0.000002951 18 6 -0.000042637 0.000002631 -0.000009458 19 6 -0.034514490 0.020289461 -0.030897169 20 6 0.000092333 -0.000048527 0.000084583 21 6 -0.000080914 0.000048589 -0.000153188 22 6 0.000460645 -0.000214277 -0.000206738 23 6 -0.001132368 0.000664371 -0.001017300 24 6 -0.000086486 -0.000007040 0.000546502 25 6 -0.000141953 0.000083217 -0.000051611 26 6 0.000011466 0.000019056 0.000009724 27 6 -0.000005749 -0.000008481 -0.000005110 28 6 -0.000006249 0.000001872 0.000004020 29 6 0.000001488 -0.000001358 -0.000001023 30 6 -0.000000774 -0.000000372 -0.000000174 31 6 0.000000077 0.000003243 0.000002558 32 1 -0.000001101 0.000001364 0.000001284 33 1 -0.000002001 0.000002391 0.000002661 34 1 -0.000004072 -0.000001647 0.000016344 35 1 0.000005600 0.000004850 -0.000001628 36 1 0.000002987 -0.000001530 -0.000004022 37 1 -0.000014226 0.000005449 -0.000014305 38 1 -0.000011787 0.000001217 0.000018103 39 1 0.000014888 -0.000003665 -0.000013666 40 1 -0.000015101 0.000005612 -0.000006590 41 1 0.000000411 0.000001427 0.000002181 42 1 0.000001022 0.000000865 0.000000108 43 1 0.000000385 0.000000154 -0.000000236 44 1 -0.000000765 -0.000001724 -0.000001367 45 1 -0.000000753 -0.000000367 -0.000001015 46 1 0.000000479 -0.000000817 0.000001357 47 1 0.000000809 0.000001055 -0.000000161 48 1 0.000002438 -0.000001619 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035470813 RMS 0.006044919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970390 RMS 0.003224500 Search for a local minimum. Step number 102 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313752 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71774 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64787 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04995 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86072 -0.00001 0.00000 -0.00001 -0.00001 1.86071 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96350 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93041 0.00000 0.00000 0.00000 0.00000 1.93041 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91475 -0.00001 0.00000 -0.00001 -0.00001 1.91475 A29 1.89030 0.00000 0.00000 0.00000 0.00000 1.89030 A30 1.91566 0.00001 0.00000 0.00000 0.00000 1.91566 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11216 -0.00001 0.00000 -0.00001 -0.00001 2.11215 A44 2.24373 -0.00001 0.00000 -0.00001 -0.00001 2.24372 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20935 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07673 -0.00009 0.00000 -0.00009 -0.00009 2.07664 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10778 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09493 A53 2.08019 0.00003 0.00000 0.00003 0.00003 2.08022 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09781 0.00003 0.00000 0.00003 0.00003 2.09784 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D2 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13978 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00849 D4 -3.10422 -0.00000 0.00000 -0.00000 -0.00000 -3.10422 D5 1.19123 -0.00000 0.00000 -0.00000 -0.00000 1.19123 D6 -0.92682 -0.00000 0.00000 -0.00000 -0.00000 -0.92682 D7 -3.03039 -0.00000 0.00000 -0.00000 -0.00000 -3.03040 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04838 -0.00000 0.00000 -0.00000 -0.00000 3.04838 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12934 0.00000 0.00000 0.00000 0.00000 3.12934 D12 -3.03857 0.00000 0.00000 0.00000 0.00000 -3.03857 D13 0.10586 0.00000 0.00000 0.00000 0.00000 0.10586 D14 -1.58828 0.00000 0.00000 0.00000 0.00000 -1.58827 D15 2.55470 0.00000 0.00000 0.00000 0.00000 2.55470 D16 0.50245 0.00000 0.00000 0.00000 0.00000 0.50245 D17 1.42444 0.00000 0.00000 0.00000 0.00000 1.42444 D18 -0.71577 0.00000 0.00000 0.00000 0.00000 -0.71577 D19 -2.76803 0.00000 0.00000 0.00000 0.00000 -2.76803 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01042 D25 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D26 -0.00708 0.00000 0.00000 0.00000 0.00000 -0.00708 D27 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D30 0.88132 0.00001 0.00000 0.00001 0.00001 0.88132 D31 3.00776 0.00000 0.00000 0.00000 0.00000 3.00776 D32 -1.16141 0.00001 0.00000 0.00000 0.00000 -1.16141 D33 3.01127 0.00000 0.00000 0.00000 0.00000 3.01127 D34 -1.14548 -0.00000 0.00000 -0.00000 -0.00000 -1.14548 D35 0.96854 0.00000 0.00000 0.00000 0.00000 0.96854 D36 -1.17278 0.00000 0.00000 0.00000 0.00000 -1.17278 D37 0.95366 -0.00000 0.00000 -0.00000 -0.00000 0.95366 D38 3.06767 0.00000 0.00000 0.00000 0.00000 3.06767 D39 -1.02037 0.00000 0.00000 0.00000 0.00000 -1.02037 D40 1.09903 0.00000 0.00000 0.00000 0.00000 1.09903 D41 -3.11890 0.00000 0.00000 0.00000 0.00000 -3.11890 D42 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D43 -1.02294 0.00000 0.00000 0.00000 0.00000 -1.02294 D44 1.04232 0.00000 0.00000 0.00000 0.00000 1.04232 D45 1.04587 0.00000 0.00000 0.00000 0.00000 1.04587 D46 -3.11792 0.00000 0.00000 0.00000 0.00000 -3.11792 D47 -1.05266 0.00000 0.00000 0.00000 0.00000 -1.05266 D48 -0.04961 0.00001 0.00000 0.00001 0.00001 -0.04960 D49 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D50 2.02653 0.00001 0.00000 0.00001 0.00001 2.02654 D51 -1.06793 0.00000 0.00000 0.00000 0.00000 -1.06793 D52 -2.15222 0.00001 0.00000 0.00001 0.00001 -2.15221 D53 1.03650 0.00000 0.00000 0.00000 0.00000 1.03651 D54 0.99796 -0.00000 0.00000 -0.00000 -0.00000 0.99796 D55 3.09720 -0.00000 0.00000 -0.00000 -0.00000 3.09720 D56 -1.08703 -0.00000 0.00000 -0.00000 -0.00000 -1.08704 D57 -1.12091 0.00001 0.00000 0.00001 0.00001 -1.12091 D58 0.97834 0.00000 0.00000 0.00000 0.00000 0.97834 D59 3.07728 0.00000 0.00000 0.00000 0.00000 3.07729 D60 3.08372 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 -0.00000 0.00000 -0.00000 -0.00000 -1.10021 D62 0.99873 -0.00000 0.00000 -0.00000 -0.00000 0.99873 D63 2.33466 0.00001 0.00000 0.00001 0.00001 2.33467 D64 -0.80398 0.00001 0.00000 0.00001 0.00001 -0.80397 D65 -1.81687 0.00001 0.00000 0.00001 0.00001 -1.81686 D66 1.32768 0.00001 0.00000 0.00001 0.00001 1.32769 D67 0.27211 0.00001 0.00000 0.00001 0.00001 0.27212 D68 -2.86653 0.00001 0.00000 0.00001 0.00001 -2.86652 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D71 3.09557 0.00000 0.00000 0.00000 0.00000 3.09558 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84524 0.00001 0.00000 0.00001 0.00001 2.84524 D74 -0.29587 0.00001 0.00000 0.00001 0.00001 -0.29587 D75 -0.31135 0.00001 0.00000 0.00001 0.00001 -0.31134 D76 2.83072 0.00001 0.00000 0.00001 0.00001 2.83073 D77 3.12836 0.00000 0.00000 0.00000 0.00000 3.12837 D78 -0.03727 0.00000 0.00000 0.00000 0.00000 -0.03727 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10384 0.00000 0.00000 0.00000 0.00000 3.10385 D81 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13175 D82 0.00345 -0.00000 0.00000 -0.00000 -0.00000 0.00345 D83 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01089 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D92 -3.12722 -0.00000 0.00000 -0.00000 -0.00000 -3.12722 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D101 -3.09767 -0.00000 0.00000 -0.00000 -0.00000 -3.09767 D102 0.02918 -0.00000 0.00000 -0.00000 -0.00000 0.02918 D103 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D104 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D105 -0.03517 0.00000 0.00000 0.00000 0.00000 -0.03517 D106 3.09478 0.00000 0.00000 0.00000 0.00000 3.09478 D107 -3.13092 -0.00000 0.00000 -0.00000 -0.00000 -3.13092 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13153 0.00000 0.00000 0.00000 0.00000 3.13153 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00995 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.023871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997288 7.964382 6.677301 2 9 0 -2.064445 10.762691 2.810935 3 9 0 2.430248 9.545163 0.020684 4 8 0 1.047352 8.400497 4.456836 5 7 0 1.087325 11.117578 5.117141 6 7 0 2.049508 10.817368 6.013263 7 7 0 2.793611 12.358387 4.529108 8 7 0 -0.522534 7.364580 6.468673 9 7 0 3.815790 4.328185 11.957828 10 6 0 3.046413 11.589444 5.619374 11 6 0 1.552154 12.026769 4.236969 12 6 0 -0.157406 10.397182 5.118466 13 6 0 -0.093953 9.162317 4.175716 14 6 0 -1.385895 8.298829 4.349962 15 6 0 -1.353000 7.072459 3.431005 16 6 0 -1.511486 7.858431 5.779864 17 6 0 -2.202295 7.297869 8.044916 18 6 0 -0.884887 7.048056 7.757417 19 6 0 3.018220 4.797116 11.243685 20 6 0 0.116198 6.480697 8.667212 21 6 0 -0.084281 6.467796 10.054701 22 6 0 0.862103 5.914813 10.902581 23 6 0 2.039031 5.368337 10.371535 24 6 0 2.254711 5.387118 8.987172 25 6 0 1.299787 5.939204 8.146914 26 6 0 0.035802 9.647375 2.740926 27 6 0 1.181256 9.353393 2.002038 28 6 0 1.318718 9.842163 0.710267 29 6 0 0.345231 10.629938 0.110747 30 6 0 -0.802634 10.930917 0.837934 31 6 0 -0.936867 10.439010 2.126954 32 1 0 3.991307 11.602630 6.144567 33 1 0 0.956758 12.408556 3.419520 34 1 0 0.910612 8.008762 5.339012 35 1 0 -2.250739 8.920145 4.099832 36 1 0 -2.740321 7.103242 8.961858 37 1 0 -0.978795 6.914215 10.478746 38 1 0 0.705903 5.909863 11.976580 39 1 0 3.169137 4.966529 8.581124 40 1 0 1.458723 5.951415 7.073903 41 1 0 1.964280 8.754190 2.450033 42 1 0 0.489968 10.996603 -0.899754 43 1 0 -1.596051 11.541981 0.420297 44 1 0 -0.967646 11.065738 4.822021 45 1 0 -0.326162 10.072668 6.147033 46 1 0 -0.459394 6.479589 3.637090 47 1 0 -2.235993 6.446833 3.587080 48 1 0 -1.327431 7.381989 2.382890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863077 0.000000 3 F 8.733131 5.428641 0.000000 4 O 4.634628 4.239367 4.785615 0.000000 5 N 5.390808 3.921503 5.499982 2.796449 0.000000 6 N 5.835291 5.213685 6.137954 3.044347 1.348687 7 N 7.580008 5.394356 5.326551 4.326608 2.190159 8 N 2.554936 5.225294 7.419597 2.754115 4.301544 9 N 9.355422 12.635097 13.100840 8.972895 10.016755 10 C 7.126472 5.889967 5.992001 3.939177 2.076757 11 C 6.569295 4.087940 4.970561 3.667835 1.348108 12 C 4.051347 3.015807 5.780075 2.424035 1.438169 13 C 4.015262 2.882128 4.876726 1.400706 2.470779 14 C 2.850430 2.983228 5.904146 2.437714 3.827627 15 C 3.746685 3.808997 5.661936 2.928772 5.016097 16 C 1.739030 4.189873 7.179867 2.931193 4.220790 17 C 1.716573 6.278420 9.534102 4.964908 5.829550 18 C 2.543332 6.297424 8.779676 4.056658 5.236572 19 C 8.189613 11.512291 12.200222 7.932842 9.011722 20 C 3.981816 7.575398 9.460879 4.720164 5.920030 21 C 4.704488 8.650973 10.792338 6.029264 6.882779 22 C 6.078538 9.876302 11.578178 6.910902 7.784010 23 C 6.763972 10.153829 11.168664 6.720200 7.846539 24 C 6.289776 9.257310 9.885244 5.573339 7.012710 25 C 4.972520 7.940829 8.961948 4.442788 6.003352 26 C 5.246632 2.379048 3.625402 2.349955 2.985564 27 C 6.422435 3.629740 2.350005 2.636660 3.581206 28 C 7.599965 4.087294 1.341355 4.023533 4.593556 29 C 7.835640 3.621489 2.352051 4.934761 5.084533 30 C 6.907609 2.348021 3.611058 4.787685 4.681709 31 C 5.574476 1.357951 4.070971 3.677093 3.674102 32 H 7.896906 6.963529 6.646204 4.665722 3.118332 33 H 6.782205 3.493840 4.682123 4.141107 2.136724 34 H 4.130940 4.777684 5.740596 0.974879 3.121729 35 H 2.848537 2.256311 6.240332 3.357810 4.123870 36 H 2.454953 7.189036 10.613311 6.026986 6.748898 37 H 4.430366 8.647817 11.309931 6.525159 7.119265 38 H 6.783584 10.734701 12.614762 7.928833 8.620770 39 H 7.115930 9.709839 9.736067 5.770950 7.359927 40 H 4.905646 7.330348 7.975387 3.607807 5.536795 41 H 6.565878 4.516077 2.597018 2.234528 3.669893 42 H 8.875082 4.510981 2.592020 5.978587 6.047684 43 H 7.342533 2.557701 4.511991 5.757617 5.425953 44 H 4.144867 2.310687 6.075415 3.361113 2.076701 45 H 3.443976 3.824567 6.738562 2.745808 2.037269 46 H 4.229468 4.647977 5.552132 2.575297 5.108212 47 H 3.525903 4.388447 6.640229 3.918372 5.933076 48 H 4.644305 3.486483 4.937560 3.313338 5.221284 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329497 6.300542 0.000000 9 N 8.975918 10.987032 7.627029 0.000000 10 C 1.321010 1.357888 5.595369 9.669220 0.000000 11 C 2.205727 1.317775 5.569635 11.135704 2.082091 12 C 2.418200 3.591959 3.339618 9.969749 3.454975 13 C 3.272645 4.321779 2.945028 9.960732 4.223386 14 C 4.572921 5.829268 2.471265 10.035097 5.664353 15 C 5.680622 6.807440 3.162663 10.341863 6.674349 16 C 4.635781 6.351996 1.302449 8.888742 5.892424 17 C 5.881524 7.932769 2.304473 7.768349 7.200681 18 C 5.085318 7.221699 1.375627 6.865677 6.375778 19 C 8.033626 10.114781 6.475303 1.168766 8.818695 20 C 5.439471 7.670703 2.454140 5.398929 6.631347 21 C 6.309125 8.574001 3.722350 4.838427 7.463555 22 C 7.024985 9.266689 4.866065 3.514996 8.055118 23 C 6.977577 9.141342 5.077296 2.599060 7.893036 24 C 6.194664 8.292366 4.238665 3.518964 7.101950 25 C 5.376899 7.518374 2.858154 4.842387 6.431514 26 C 4.016477 4.260597 4.406698 11.293067 4.595745 27 C 4.357409 4.244498 5.177750 11.459111 4.643689 28 C 5.441217 4.805230 6.533595 12.772899 5.489740 29 C 6.146494 5.338915 7.199916 13.860382 6.209831 30 C 5.910300 5.347468 6.671015 13.732369 6.173410 31 C 4.915790 4.834337 5.336133 12.513034 5.420979 32 H 2.098681 2.148337 6.200070 9.313557 1.081124 33 H 3.233185 2.146563 6.076786 12.098313 3.142763 34 H 3.104830 4.808416 1.935202 8.111438 4.178700 35 H 5.074721 6.119742 3.319319 10.937868 6.123232 36 H 6.740282 8.825544 3.347066 7.723948 8.048882 37 H 6.659261 8.903272 4.060996 5.644757 7.853252 38 H 7.839006 10.070095 5.827718 3.489048 8.840231 39 H 6.486895 8.437975 4.882779 3.496823 7.256034 40 H 5.015126 7.021908 2.507732 5.660685 6.035212 41 H 4.118322 4.242708 4.925923 10.649684 4.387983 42 H 7.089012 6.052583 8.277104 14.860898 7.027509 43 H 6.715388 6.067782 7.428726 14.643821 6.970303 44 H 3.253300 3.987956 4.075310 10.917674 4.125858 45 H 2.493247 4.192276 2.734182 9.160796 3.735411 46 H 5.545910 6.777758 2.967331 9.598979 6.506208 47 H 6.584335 7.818619 3.475885 10.544295 7.647253 48 H 6.032011 6.808361 4.164346 11.289724 6.878082 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304316 1.554894 0.000000 14 C 4.747887 2.550072 1.563677 0.000000 15 C 5.799541 3.915450 2.550940 1.532823 0.000000 16 C 5.398283 2.952328 2.506554 1.501448 2.481937 17 C 7.138547 4.727730 4.784557 3.914220 4.696838 18 C 6.566605 4.325498 4.233705 3.664177 4.351731 19 C 10.174050 8.886149 8.871121 8.898407 9.237030 20 C 7.242095 5.292194 5.235340 4.919404 5.470520 21 C 8.211340 6.309663 6.467071 6.131145 6.771161 22 C 9.069871 7.388303 7.530674 7.326244 7.878533 23 C 9.066679 7.596602 7.571795 7.521785 7.910807 24 C 8.194082 6.773916 6.551218 6.575393 6.835711 25 C 7.239462 5.582874 5.301074 5.215129 5.528232 26 C 3.193584 2.500447 1.520112 2.535507 3.005856 27 C 3.504200 3.548751 2.527359 3.635259 3.696898 28 C 4.155071 4.681795 3.803573 4.790009 4.712935 29 C 4.520343 5.038260 4.344049 5.138269 5.154004 30 C 4.277775 4.361668 3.843302 4.427462 4.681305 31 C 3.628824 3.091674 2.556927 3.118295 3.634196 32 H 3.125427 4.440475 5.149841 6.561251 7.513154 33 H 1.080963 2.858917 3.494839 4.821162 5.814554 34 H 4.215502 2.625615 1.921743 2.517201 3.105010 35 H 4.912424 2.757044 2.171665 1.093870 2.160372 36 H 8.061702 5.682707 5.843818 4.953129 5.702275 37 H 8.455986 6.445025 6.750192 6.296418 7.059442 38 H 9.901225 8.241059 8.489505 8.261239 8.866654 39 H 8.445905 7.248992 6.903623 7.053742 7.169965 40 H 6.705733 5.118639 4.595671 4.584983 4.736374 41 H 3.751367 3.784377 2.716776 3.878241 3.846410 42 H 5.345596 6.082546 5.428256 6.193251 6.127879 43 H 4.971237 5.045102 4.692789 5.099457 5.394447 44 H 2.759576 1.091482 2.191817 2.837878 4.246139 45 H 3.315860 1.091668 2.183747 2.738431 4.175220 46 H 5.931053 4.199191 2.760560 2.162458 1.092016 47 H 6.775552 4.719208 3.508373 2.175901 1.093364 48 H 5.770927 4.236003 2.811629 2.171033 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227116 1.371359 0.000000 19 C 7.729374 6.613596 5.696933 0.000000 20 C 3.589468 2.535830 1.466900 4.230176 0.000000 21 C 4.716462 3.035497 2.501037 3.718920 1.401957 22 C 5.971081 4.412440 3.772039 2.452435 2.423525 23 C 6.315867 5.208176 4.266658 1.430297 2.799884 24 C 5.529778 4.940012 3.758735 2.454160 2.423123 25 C 4.146036 3.757785 2.480738 3.721205 1.401716 26 C 3.850918 6.217843 5.724448 10.233120 6.719760 27 C 4.874191 7.224263 6.535129 10.466238 7.335617 28 C 6.135639 8.524556 7.894633 11.802275 8.721151 29 C 6.577807 8.974610 8.533149 12.849474 9.512189 30 C 5.862195 8.191379 7.934899 12.668942 9.052420 31 C 4.509250 6.818384 6.572928 11.427531 7.717005 32 H 6.665791 7.778368 6.864597 8.559376 6.900319 33 H 5.689209 7.582416 7.137504 11.108610 7.961428 34 H 2.466477 4.185388 3.161559 7.044277 3.747398 35 H 2.120434 4.265890 4.329918 9.787539 5.693352 36 H 3.493627 1.080802 2.212772 6.609519 2.938381 37 H 4.822322 2.750939 2.726236 4.587305 2.160695 38 H 6.863892 5.083517 4.650530 2.668736 3.409621 39 H 6.174009 5.880046 4.631021 2.672210 3.408893 40 H 3.759441 4.019809 2.676252 4.599077 2.149685 41 H 4.896030 7.126285 6.260748 9.700388 6.872954 42 H 7.646649 10.046693 9.613940 13.866823 10.585837 43 H 6.503895 8.747276 8.633333 13.562095 9.826495 44 H 3.391172 5.109623 4.976461 9.819395 6.081349 45 H 2.538238 3.849850 3.471856 8.061774 4.410129 46 H 2.756734 4.810012 4.181063 8.531400 5.062947 47 H 2.706625 4.538469 4.424778 9.431432 5.598365 48 H 3.435157 5.729834 5.403044 10.201957 6.510690 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788972 2.426234 1.401190 0.000000 25 C 2.415513 2.790316 2.412739 1.386619 0.000000 26 C 7.975930 9.012625 8.974926 7.879653 6.676294 27 C 8.647175 9.547008 9.309400 8.104056 7.030664 28 C 10.033604 10.932330 10.671179 9.446198 8.398641 29 C 10.788426 11.788267 11.654920 10.484473 9.353831 30 C 10.265685 11.367928 11.397672 10.319455 9.097174 31 C 8.907672 10.035750 10.126244 9.097822 7.841607 32 H 7.633223 8.048719 7.781069 7.051862 6.582406 33 H 8.966718 9.908273 9.953216 9.054503 8.019879 34 H 5.059853 5.944769 5.794088 4.689210 3.509821 35 H 6.794705 8.062208 8.387593 7.527778 6.153951 36 H 2.941538 4.261013 5.276295 5.281673 4.282708 37 H 1.085937 2.137135 3.392419 3.874581 3.402943 38 H 2.151580 1.085309 2.155609 3.407144 3.875551 39 H 3.874268 3.407464 2.155031 1.085331 2.151535 40 H 3.395978 3.875057 3.398693 2.147701 1.084787 41 H 8.200925 8.984566 8.615090 7.359056 6.389065 42 H 11.867600 12.855278 12.693263 11.503562 10.395927 43 H 10.993387 12.148491 12.261926 11.229517 9.973846 44 H 7.021563 8.176382 8.502799 7.744597 6.517478 45 H 5.321981 6.427672 6.750650 6.056539 4.871217 46 H 6.428575 7.406260 7.268408 6.097805 4.870857 47 H 6.816189 7.962274 8.091218 7.102845 5.792367 48 H 7.825462 8.918060 8.899793 7.773531 6.496759 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572595 5.487805 6.306631 7.116670 7.182857 33 H 2.988774 3.375452 3.749325 3.805972 3.455932 34 H 3.193806 3.607863 4.995317 5.875796 5.633286 35 H 2.757491 4.045619 5.008023 5.057198 4.096364 36 H 7.271827 8.299460 9.595115 10.015008 9.187158 37 H 8.268823 9.081299 10.453450 11.093018 10.445582 38 H 9.985756 10.562923 11.948570 12.775256 12.310812 39 H 8.113940 8.153565 9.441729 10.573360 10.550161 40 H 5.870224 6.113449 7.460120 8.462505 8.294366 41 H 2.145094 1.082991 2.151097 3.407639 3.872056 42 H 3.909122 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711017 3.937284 4.861184 4.910160 3.989781 45 H 3.451588 4.468853 5.684821 6.099022 5.399089 46 H 3.329144 3.691053 4.799467 5.505263 5.269480 47 H 4.015035 4.757945 5.695639 6.020464 5.451545 48 H 2.668065 3.213253 3.981487 4.302280 3.906047 31 32 33 34 35 31 C 0.000000 32 H 6.463910 0.000000 33 H 3.022524 4.157390 0.000000 34 H 4.431321 4.801614 4.800497 0.000000 35 H 2.815219 7.095055 4.787470 3.515725 0.000000 36 H 7.816374 8.573006 8.516588 5.222479 5.213456 37 H 9.065228 8.091246 9.152422 5.584331 6.806771 38 H 10.964807 8.787141 10.747986 6.964523 8.935696 39 H 9.405511 7.116924 9.323119 4.986723 8.067720 40 H 7.095751 6.262099 7.436475 2.746443 5.605227 41 H 3.370408 5.086456 3.912722 3.164187 4.529433 42 H 3.392304 7.889810 4.568110 6.930103 6.067867 43 H 2.136293 7.999345 4.032756 6.554445 4.565262 44 H 2.767150 5.160290 2.733770 3.624946 2.602201 45 H 4.082671 4.580538 3.813344 2.538152 3.036995 46 H 4.264447 7.234759 6.099629 2.666800 3.062574 47 H 4.444905 8.479520 6.764901 3.925558 2.525946 48 H 3.092479 7.762281 5.617696 3.760364 2.483206 36 37 38 39 40 36 H 0.000000 37 H 2.332306 0.000000 38 H 4.731718 2.467881 0.000000 39 H 6.295410 4.959817 4.299595 0.000000 40 H 4.745846 4.296677 4.960312 2.483390 0.000000 41 H 8.201388 8.746853 10.021417 7.306732 5.430591 42 H 11.083520 12.177578 13.846354 11.551051 9.485337 43 H 9.693814 11.089167 13.060146 11.512719 9.211762 44 H 5.998500 7.016681 8.976164 8.273099 6.092171 45 H 4.750673 5.400508 7.237245 6.649403 4.585808 46 H 5.826210 6.875095 8.439762 6.316570 3.971124 47 H 5.438148 7.020972 8.906559 7.506478 5.104342 48 H 6.734744 8.116849 9.916677 8.029426 5.640461 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423320 5.904923 4.471786 0.000000 45 H 4.544482 7.153805 6.047066 1.775767 0.000000 46 H 3.529463 6.472068 6.104717 4.763942 4.384949 47 H 4.925350 6.947154 6.033123 4.946521 4.831924 48 H 3.566905 5.210003 4.607545 4.432698 4.734033 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343066 0.0740025 0.0660882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0203623091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9659958021 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000245 0.000364 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245577 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003187 -0.000016128 0.000002593 2 9 -0.000001289 -0.000002019 0.000000175 3 9 -0.000000702 0.000001270 0.000001776 4 8 -0.000003156 -0.000008599 -0.000001188 5 7 -0.000008639 0.000010911 0.000007821 6 7 0.000001731 -0.000004427 -0.000002119 7 7 -0.000002555 -0.000000729 0.000000217 8 7 0.000002037 -0.000001030 -0.000000564 9 7 -0.009854497 0.005793118 -0.008821383 10 6 -0.000000268 0.000000267 0.000001148 11 6 0.000001497 -0.000001558 -0.000002861 12 6 -0.000000433 -0.000006553 -0.000000422 13 6 0.000002842 -0.000008041 -0.000002428 14 6 -0.000001011 -0.000008156 -0.000004924 15 6 -0.000005606 -0.000002803 0.000001154 16 6 0.000008960 0.000006386 0.000002492 17 6 -0.000004735 0.000012133 0.000004171 18 6 0.000010579 -0.000010248 -0.000001611 19 6 0.009588536 -0.005635824 0.008585423 20 6 -0.000026526 0.000014742 -0.000022580 21 6 0.000017429 -0.000023569 0.000041015 22 6 -0.000127860 0.000061514 0.000057561 23 6 0.000314095 -0.000185212 0.000282893 24 6 0.000024247 0.000002497 -0.000151482 25 6 0.000045350 -0.000010682 0.000015602 26 6 0.000008185 0.000018402 0.000006442 27 6 -0.000004411 -0.000010376 -0.000003496 28 6 0.000002456 -0.000000131 -0.000000852 29 6 -0.000000413 -0.000000744 -0.000000223 30 6 0.000000285 -0.000000835 -0.000000495 31 6 0.000002681 0.000002992 0.000000724 32 1 -0.000001336 0.000001333 0.000001366 33 1 -0.000001831 0.000003010 0.000002410 34 1 0.000005019 0.000009108 -0.000000228 35 1 0.000005043 0.000006269 -0.000001427 36 1 -0.000001653 -0.000000119 -0.000000033 37 1 0.000001876 -0.000005080 0.000003615 38 1 0.000001284 -0.000002501 -0.000005310 39 1 -0.000003351 0.000002663 0.000004376 40 1 0.000004020 -0.000003434 0.000001932 41 1 0.000001435 0.000001819 0.000000516 42 1 0.000001011 0.000000806 0.000000423 43 1 0.000000567 0.000000099 -0.000000086 44 1 -0.000001478 -0.000002107 -0.000001779 45 1 0.000000428 0.000002616 0.000001207 46 1 0.000000638 -0.000000676 0.000000140 47 1 0.000000542 -0.000000390 -0.000002072 48 1 0.000002162 0.000000017 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854497 RMS 0.001679470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438994 RMS 0.000895870 Search for a local minimum. Step number 103 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313962 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71774 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64945 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64787 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86072 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26121 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96350 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89901 A26 1.93041 -0.00000 0.00000 -0.00001 -0.00001 1.93040 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91475 0.00000 0.00000 0.00001 0.00001 1.91476 A29 1.89030 -0.00000 0.00000 -0.00001 -0.00001 1.89029 A30 1.91566 -0.00000 0.00000 -0.00001 -0.00001 1.91566 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A44 2.24372 0.00000 0.00000 0.00001 0.00001 2.24373 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07664 0.00002 0.00000 0.00008 0.00008 2.07673 A51 2.10778 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08022 -0.00001 0.00000 -0.00003 -0.00003 2.08019 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D2 -3.13978 -0.00000 0.00000 -0.00001 -0.00001 -3.13979 D3 0.00849 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D4 -3.10422 -0.00000 0.00000 -0.00001 -0.00001 -3.10423 D5 1.19123 -0.00001 0.00000 -0.00002 -0.00002 1.19121 D6 -0.92682 -0.00001 0.00000 -0.00002 -0.00002 -0.92685 D7 -3.03040 -0.00000 0.00000 -0.00001 -0.00001 -3.03041 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04838 -0.00000 0.00000 -0.00001 -0.00001 3.04837 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12934 0.00000 0.00000 0.00000 0.00000 3.12934 D12 -3.03857 0.00000 0.00000 0.00001 0.00001 -3.03856 D13 0.10586 0.00000 0.00000 0.00001 0.00001 0.10587 D14 -1.58827 0.00000 0.00000 0.00002 0.00002 -1.58826 D15 2.55470 0.00000 0.00000 0.00002 0.00002 2.55472 D16 0.50245 0.00000 0.00000 0.00002 0.00002 0.50247 D17 1.42444 0.00000 0.00000 0.00000 0.00000 1.42444 D18 -0.71577 0.00000 0.00000 0.00000 0.00000 -0.71577 D19 -2.76803 0.00000 0.00000 0.00000 0.00000 -2.76802 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01042 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D26 -0.00708 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13181 0.00000 0.00000 0.00001 0.00001 3.13182 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14076 0.00000 0.00000 0.00001 0.00001 -3.14075 D30 0.88132 0.00000 0.00000 0.00000 0.00000 0.88133 D31 3.00776 0.00000 0.00000 0.00001 0.00001 3.00777 D32 -1.16141 0.00000 0.00000 0.00000 0.00000 -1.16141 D33 3.01127 0.00000 0.00000 0.00000 0.00000 3.01128 D34 -1.14548 0.00000 0.00000 0.00001 0.00001 -1.14547 D35 0.96854 0.00000 0.00000 0.00000 0.00000 0.96854 D36 -1.17278 0.00000 0.00000 0.00000 0.00000 -1.17278 D37 0.95366 0.00000 0.00000 0.00001 0.00001 0.95366 D38 3.06767 0.00000 0.00000 0.00000 0.00000 3.06767 D39 -1.02037 0.00000 0.00000 0.00001 0.00001 -1.02036 D40 1.09903 0.00000 0.00000 0.00001 0.00001 1.09904 D41 -3.11890 0.00000 0.00000 0.00001 0.00001 -3.11889 D42 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D43 -1.02294 0.00000 0.00000 0.00001 0.00001 -1.02293 D44 1.04232 0.00000 0.00000 0.00001 0.00001 1.04233 D45 1.04587 0.00000 0.00000 0.00001 0.00001 1.04588 D46 -3.11792 0.00000 0.00000 0.00001 0.00001 -3.11791 D47 -1.05266 0.00000 0.00000 0.00001 0.00001 -1.05265 D48 -0.04960 0.00001 0.00000 0.00002 0.00002 -0.04958 D49 3.13912 0.00000 0.00000 0.00001 0.00001 3.13913 D50 2.02654 0.00001 0.00000 0.00002 0.00002 2.02656 D51 -1.06793 0.00000 0.00000 0.00001 0.00001 -1.06792 D52 -2.15221 0.00001 0.00000 0.00002 0.00002 -2.15219 D53 1.03651 0.00000 0.00000 0.00001 0.00001 1.03652 D54 0.99796 0.00000 0.00000 0.00001 0.00001 0.99796 D55 3.09720 0.00000 0.00000 0.00001 0.00001 3.09721 D56 -1.08704 0.00000 0.00000 0.00001 0.00001 -1.08703 D57 -1.12091 -0.00000 0.00000 -0.00000 -0.00000 -1.12091 D58 0.97834 -0.00000 0.00000 -0.00000 -0.00000 0.97834 D59 3.07729 -0.00000 0.00000 -0.00000 -0.00000 3.07729 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 0.00000 0.00000 0.00000 0.00000 -1.10021 D62 0.99873 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33467 0.00001 0.00000 0.00004 0.00004 2.33471 D64 -0.80397 0.00001 0.00000 0.00003 0.00003 -0.80394 D65 -1.81686 0.00001 0.00000 0.00004 0.00004 -1.81681 D66 1.32769 0.00001 0.00000 0.00003 0.00003 1.32772 D67 0.27212 0.00001 0.00000 0.00004 0.00004 0.27216 D68 -2.86652 0.00001 0.00000 0.00003 0.00003 -2.86649 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D71 3.09558 0.00000 0.00000 0.00000 0.00000 3.09558 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84524 0.00001 0.00000 0.00004 0.00004 2.84528 D74 -0.29587 0.00001 0.00000 0.00004 0.00004 -0.29582 D75 -0.31134 0.00001 0.00000 0.00005 0.00005 -0.31130 D76 2.83073 0.00001 0.00000 0.00005 0.00005 2.83079 D77 3.12837 0.00000 0.00000 0.00001 0.00001 3.12837 D78 -0.03727 0.00000 0.00000 0.00001 0.00001 -0.03726 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10385 0.00000 0.00000 0.00000 0.00000 3.10385 D81 -3.13175 -0.00000 0.00000 -0.00001 -0.00001 -3.13175 D82 0.00345 -0.00000 0.00000 -0.00001 -0.00001 0.00344 D83 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01032 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01089 -0.00000 0.00000 -0.00000 -0.00000 0.01089 D92 -3.12722 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D93 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D100 0.00397 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09767 -0.00000 0.00000 -0.00001 -0.00001 -3.09768 D102 0.02918 -0.00000 0.00000 -0.00001 -0.00001 0.02916 D103 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D104 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D105 -0.03517 0.00000 0.00000 0.00001 0.00001 -0.03516 D106 3.09478 0.00000 0.00000 0.00001 0.00001 3.09479 D107 -3.13092 -0.00000 0.00000 -0.00001 -0.00001 -3.13093 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13153 0.00000 0.00000 0.00001 0.00001 3.13154 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D123 -0.00995 0.00000 0.00000 0.00000 0.00000 -0.00994 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032997 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.151832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996757 7.963873 6.677890 2 9 0 -2.064347 10.762354 2.811572 3 9 0 2.430095 9.545057 0.020819 4 8 0 1.047731 8.400302 4.457119 5 7 0 1.087605 11.117373 5.117462 6 7 0 2.049893 10.817185 6.013480 7 7 0 2.793766 12.358278 4.529288 8 7 0 -0.521960 7.364282 6.469104 9 7 0 3.798329 4.339104 11.941348 10 6 0 3.046719 11.589320 5.619509 11 6 0 1.552299 12.026609 4.237264 12 6 0 -0.157082 10.396906 5.118892 13 6 0 -0.093646 9.162060 4.176115 14 6 0 -1.385527 8.298496 4.350460 15 6 0 -1.352640 7.072137 3.431487 16 6 0 -1.510986 7.858065 5.780365 17 6 0 -2.201651 7.297406 8.045444 18 6 0 -0.884233 7.047708 7.757856 19 6 0 3.018742 4.797363 11.243415 20 6 0 0.116927 6.480430 8.667569 21 6 0 -0.083560 6.467467 10.055131 22 6 0 0.862814 5.914607 10.902978 23 6 0 2.039943 5.368224 10.371760 24 6 0 2.255625 5.387081 8.987194 25 6 0 1.300600 5.939084 8.147119 26 6 0 0.035946 9.647144 2.741321 27 6 0 1.181333 9.353215 2.002306 28 6 0 1.318632 9.842002 0.710524 29 6 0 0.345043 10.629738 0.111117 30 6 0 -0.802756 10.930661 0.838431 31 6 0 -0.936826 10.438737 2.127462 32 1 0 3.991667 11.602541 6.144607 33 1 0 0.956801 12.408390 3.419886 34 1 0 0.911105 8.008561 5.339301 35 1 0 -2.250424 8.919770 4.100407 36 1 0 -2.739615 7.102721 8.962413 37 1 0 -0.978120 6.913767 10.479193 38 1 0 0.706640 5.909595 11.976970 39 1 0 3.170071 4.966626 8.581080 40 1 0 1.459457 5.951380 7.074100 41 1 0 1.964433 8.754044 2.450210 42 1 0 0.489652 10.996418 -0.899397 43 1 0 -1.596247 11.541691 0.420886 44 1 0 -0.967389 11.065419 4.822536 45 1 0 -0.325719 10.072367 6.147472 46 1 0 -0.458987 6.479310 3.637495 47 1 0 -2.235588 6.446461 3.587622 48 1 0 -1.327169 7.381682 2.383376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863055 0.000000 3 F 8.733125 5.428639 0.000000 4 O 4.634672 4.239356 4.785619 0.000000 5 N 5.390873 3.921475 5.500021 2.796446 0.000000 6 N 5.835368 5.213655 6.137985 3.044324 1.348689 7 N 7.580070 5.394329 5.326609 4.326594 2.190156 8 N 2.554941 5.225265 7.419622 2.754152 4.301549 9 N 9.328244 12.608803 13.079489 8.948341 9.992916 10 C 7.126545 5.889939 5.992042 3.939154 2.076756 11 C 6.569352 4.087917 4.970617 3.667836 1.348109 12 C 4.051405 3.015782 5.780094 2.424035 1.438165 13 C 4.015294 2.882114 4.876725 1.400707 2.470776 14 C 2.850433 2.983214 5.904124 2.437721 3.827628 15 C 3.746659 3.809006 5.661897 2.928776 5.016098 16 C 1.739041 4.189849 7.179864 2.931218 4.220806 17 C 1.716559 6.278386 9.534129 4.964972 5.829617 18 C 2.543314 6.297380 8.779707 4.056705 5.236601 19 C 8.188837 11.511512 12.199745 7.932205 9.011056 20 C 3.981765 7.575324 9.460918 4.720190 5.920026 21 C 4.704435 8.650938 10.792472 6.029379 6.882865 22 C 6.078417 9.876223 11.578338 6.911004 7.784054 23 C 6.763906 10.153732 11.168712 6.720191 7.846484 24 C 6.289695 9.257106 9.885094 5.573158 7.012513 25 C 4.972493 7.940709 8.961894 4.442706 6.003238 26 C 5.246644 2.379045 3.625397 2.349955 2.985566 27 C 6.422445 3.629741 2.350001 2.636664 3.581233 28 C 7.599961 4.087296 1.341351 4.023538 4.593587 29 C 7.835622 3.621491 2.352048 4.934763 5.084552 30 C 6.907586 2.348025 3.611055 4.787684 4.681712 31 C 5.574466 1.357953 4.070967 3.677089 3.674093 32 H 7.896985 6.963500 6.646241 4.665694 3.118332 33 H 6.782252 3.493825 4.682194 4.141122 2.136726 34 H 4.131006 4.777667 5.740592 0.974870 3.121710 35 H 2.848539 2.256288 6.240295 3.357814 4.123868 36 H 2.454944 7.189001 10.613341 6.027054 6.748976 37 H 4.430297 8.647770 11.310049 6.525277 7.119388 38 H 6.783469 10.734624 12.614929 7.928942 8.620843 39 H 7.115855 9.709625 9.735895 5.770746 7.359687 40 H 4.905605 7.330198 7.975301 3.607676 5.536622 41 H 6.565901 4.516077 2.597015 2.234538 3.669929 42 H 8.875058 4.510985 2.592019 5.978589 6.047707 43 H 7.342500 2.557706 4.511988 5.757615 5.425950 44 H 4.144908 2.310658 6.075433 3.361114 2.076699 45 H 3.444058 3.824544 6.738579 2.745807 2.037264 46 H 4.229446 4.647988 5.552112 2.575305 5.108216 47 H 3.525858 4.388451 6.640179 3.918381 5.933079 48 H 4.644278 3.486506 4.937500 3.313329 5.221278 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329499 6.300550 0.000000 9 N 8.953333 10.966082 7.600135 0.000000 10 C 1.321010 1.357889 5.595376 9.648638 0.000000 11 C 2.205731 1.317773 5.569645 11.112844 2.082094 12 C 2.418194 3.591952 3.339614 9.944252 3.454969 13 C 3.272630 4.321769 2.945039 9.935150 4.223372 14 C 4.572914 5.829263 2.471266 10.008533 5.664346 15 C 5.680608 6.807433 3.162672 10.315991 6.674335 16 C 4.635796 6.352009 1.302442 8.861694 5.892438 17 C 5.881612 7.932842 2.304492 7.741407 7.200770 18 C 5.085361 7.221737 1.375624 6.838459 6.375826 19 C 8.033004 10.114226 6.474542 1.142307 8.818151 20 C 5.439484 7.670719 2.454103 5.371743 6.631373 21 C 6.309248 8.574124 3.722373 4.812151 7.463697 22 C 7.025071 9.266790 4.866045 3.489652 8.055238 23 C 6.977527 9.141312 5.077236 2.571889 7.893005 24 C 6.194459 8.292172 4.238523 3.493597 7.101753 25 C 5.376776 7.518265 2.858085 4.816094 6.431401 26 C 4.016467 4.260593 4.406709 11.268155 4.595734 27 C 4.357422 4.244524 5.177774 11.435669 4.643704 28 C 5.441238 4.805270 6.533614 12.749988 5.489767 29 C 6.146507 5.338945 7.199923 13.836605 6.209850 30 C 5.910298 5.347475 6.671010 13.707420 6.173411 31 C 4.915776 4.834328 5.336126 12.487577 5.420965 32 H 2.098681 2.148339 6.200078 9.295005 1.081124 33 H 3.233190 2.146562 6.076799 12.074890 3.142766 34 H 3.104790 4.808386 1.935259 8.086285 4.178660 35 H 5.074718 6.119733 3.319315 10.911016 6.123226 36 H 6.740388 8.825632 3.347088 7.697814 8.048990 37 H 6.659439 8.903438 4.061018 5.619720 7.853449 38 H 7.839131 10.070232 5.827706 3.467889 8.840393 39 H 6.486633 8.437722 4.882652 3.475614 7.255770 40 H 5.014936 7.021737 2.507653 5.635589 6.035031 41 H 4.118344 4.242743 4.925961 10.627162 4.388006 42 H 7.089030 6.052621 8.277111 14.837516 7.027535 43 H 6.715383 6.067784 7.428713 14.618473 6.970301 44 H 3.253300 3.987953 4.075293 10.891872 4.125858 45 H 2.493240 4.192267 2.734169 9.134937 3.735403 46 H 5.545894 6.777755 2.967347 9.573880 6.506194 47 H 6.584328 7.818614 3.475896 10.518262 7.647244 48 H 6.031989 6.808345 4.164353 11.264228 6.878058 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304317 1.554895 0.000000 14 C 4.747889 2.550076 1.563680 0.000000 15 C 5.799546 3.915455 2.550944 1.532824 0.000000 16 C 5.398299 2.952342 2.506567 1.501449 2.481931 17 C 7.138609 4.727777 4.784593 3.914224 4.696825 18 C 6.566636 4.325506 4.233719 3.664166 4.351720 19 C 10.173426 8.885411 8.870416 8.897660 9.236330 20 C 7.242098 5.292161 5.235326 4.919366 5.470493 21 C 8.211435 6.309703 6.467129 6.131155 6.771178 22 C 9.069934 7.388291 7.530700 7.326217 7.878533 23 C 9.066638 7.596525 7.571751 7.521728 7.910773 24 C 8.193889 6.773718 6.551032 6.575228 6.835559 25 C 7.239356 5.582757 5.300978 5.215048 5.528171 26 C 3.193591 2.500450 1.520110 2.535501 3.005855 27 C 3.504238 3.548768 2.527361 3.635248 3.696876 28 C 4.155117 4.681811 3.803573 4.789991 4.712906 29 C 4.520376 5.038269 4.344046 5.138248 5.153980 30 C 4.277786 4.361667 3.843296 4.427444 4.681295 31 C 3.628821 3.091667 2.556919 3.118282 3.634196 32 H 3.125429 4.440469 5.149824 6.561241 7.513135 33 H 1.080963 2.858920 3.494850 4.821172 5.814572 34 H 4.215485 2.625604 1.921740 2.517218 3.105026 35 H 4.912420 2.757050 2.171665 1.093871 2.160375 36 H 8.061775 5.682762 5.843858 4.953134 5.702260 37 H 8.456113 6.445090 6.750253 6.296414 7.059427 38 H 9.901315 8.241068 8.489542 8.261214 8.866646 39 H 8.445666 7.248768 6.903421 7.053579 7.169825 40 H 6.705569 5.118470 4.595531 4.584877 4.736308 41 H 3.751413 3.784401 2.716784 3.878234 3.846386 42 H 5.345633 6.082555 5.428252 6.193228 6.127852 43 H 4.971240 5.045096 4.692782 5.099438 5.394440 44 H 2.759575 1.091482 2.191817 2.837879 4.246144 45 H 3.315857 1.091669 2.183750 2.738441 4.175227 46 H 5.931063 4.199196 2.760567 2.162460 1.092016 47 H 6.775557 4.719215 3.508378 2.175904 1.093365 48 H 5.770925 4.236004 2.811626 2.171030 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433504 0.000000 18 C 2.227099 1.371367 0.000000 19 C 7.728600 6.612847 5.696173 0.000000 20 C 3.589419 2.535802 1.466868 4.229448 0.000000 21 C 4.716454 3.035449 2.501046 3.718272 1.402031 22 C 5.971023 4.412321 3.771986 2.451971 2.423542 23 C 6.315799 5.208130 4.266611 1.429585 2.799868 24 C 5.529636 4.939995 3.758678 2.453701 2.423139 25 C 4.145965 3.757811 2.480739 3.720563 1.401787 26 C 3.850921 6.217864 5.724458 10.232452 6.719751 27 C 4.874196 7.224296 6.535157 10.465656 7.335638 28 C 6.135636 8.524577 7.894655 11.801718 8.721171 29 C 6.577795 8.974611 8.533151 12.848865 9.512185 30 C 5.862179 8.191366 7.934885 12.668263 9.052390 31 C 4.509239 6.818377 6.572913 11.426821 7.716968 32 H 6.665806 7.778468 6.864654 8.558907 6.900360 33 H 5.689226 7.582464 7.137528 11.107968 7.961424 34 H 2.466519 4.185476 3.161627 7.043614 3.747435 35 H 2.120435 4.265883 4.329899 9.786773 5.693303 36 H 3.493637 1.080804 2.212787 6.608807 2.938368 37 H 4.822306 2.750881 2.726249 4.586732 2.160762 38 H 6.863841 5.083411 4.650494 2.668517 3.409655 39 H 6.173874 5.880037 4.630980 2.671999 3.408925 40 H 3.759352 4.019827 2.676254 4.598513 2.149750 41 H 4.896044 7.126338 6.260797 9.699864 6.873001 42 H 7.646635 10.046690 9.613942 13.866234 10.585835 43 H 6.503875 8.747248 8.633306 13.561388 9.826449 44 H 3.391174 5.109644 4.976447 9.818628 6.081294 45 H 2.538259 3.849913 3.471863 8.061001 4.410083 46 H 2.756729 4.810008 4.181062 8.530742 5.062936 47 H 2.706620 4.538439 4.424761 9.430731 5.598334 48 H 3.435151 5.729820 5.403033 10.201271 6.510664 21 22 23 24 25 21 C 0.000000 22 C 1.385685 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789177 2.426610 1.401391 0.000000 25 C 2.415698 2.790522 2.412786 1.386545 0.000000 26 C 7.975992 9.012668 8.974897 7.879470 6.676205 27 C 8.647282 9.547117 9.309411 8.103887 7.030593 28 C 10.033708 10.932443 10.671198 9.446033 8.398573 29 C 10.788495 11.788334 11.654914 10.484299 9.353751 30 C 10.265715 11.367938 11.397632 10.319269 9.097080 31 C 8.907693 10.035743 10.126189 9.097631 7.841506 32 H 7.633391 8.048876 7.781052 7.051672 6.582298 33 H 8.966794 9.908315 9.953175 9.054316 8.019779 34 H 5.059979 5.944870 5.794075 4.689031 3.509741 35 H 6.794691 8.062147 8.387526 7.527619 6.153871 36 H 2.941464 4.260857 5.276260 5.281709 4.282767 37 H 1.085933 2.137043 3.392485 3.874782 3.403108 38 H 2.151534 1.085299 2.155801 3.407512 3.875747 39 H 3.874463 3.407831 2.155228 1.085321 2.151492 40 H 3.396144 3.875260 3.398764 2.147614 1.084784 41 H 8.201069 8.984723 8.615128 7.358899 6.389010 42 H 11.867672 12.855353 12.693264 11.503390 10.395850 43 H 10.993391 12.148469 12.261871 11.229326 9.973746 44 H 7.021565 8.176324 8.502704 7.744399 6.517357 45 H 5.322006 6.427629 6.750551 6.056341 4.871091 46 H 6.428618 7.406300 7.268389 6.097652 4.870800 47 H 6.816182 7.962248 8.091186 7.102722 5.792328 48 H 7.825482 8.918068 8.899760 7.773368 6.496690 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572581 5.487813 6.306652 7.116685 7.182856 33 H 2.988797 3.375506 3.749388 3.806022 3.455957 34 H 3.193800 3.607860 4.995313 5.875789 5.633278 35 H 2.757476 4.045597 5.007991 5.057160 4.096329 36 H 7.271851 8.299496 9.595139 10.015009 9.187144 37 H 8.268879 9.081396 10.453541 11.093070 10.445597 38 H 9.985806 10.563038 11.948688 12.775326 12.310825 39 H 8.113740 8.153374 9.441544 10.573168 10.549961 40 H 5.870096 6.113340 7.460018 8.462392 8.294239 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909119 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711023 3.937301 4.861201 4.910169 3.989781 45 H 3.451591 4.468868 5.684836 6.099030 5.399088 46 H 3.329153 3.691046 4.799457 5.505257 5.269484 47 H 4.015030 4.757919 5.695601 6.020428 5.451523 48 H 2.668057 3.213213 3.981441 4.302247 3.906036 31 32 33 34 35 31 C 0.000000 32 H 6.463894 0.000000 33 H 3.022534 4.157392 0.000000 34 H 4.431311 4.801569 4.800493 0.000000 35 H 2.815193 7.095048 4.787470 3.515739 0.000000 36 H 7.816368 8.573130 8.516643 5.222570 5.213451 37 H 9.065238 8.091479 9.152520 5.584464 6.806741 38 H 10.964803 8.787348 10.748051 6.964633 8.935637 39 H 9.405306 7.116656 9.322893 4.986524 8.067561 40 H 7.095616 6.261922 7.436324 2.746309 5.605122 41 H 3.370409 5.086471 3.912780 3.164189 4.529418 42 H 3.392303 7.889833 4.568161 6.930098 6.067826 43 H 2.136292 7.999342 4.032769 6.554436 4.565226 44 H 2.767144 5.160291 2.733771 3.624937 2.602203 45 H 4.082666 4.580531 3.813343 2.538143 3.037012 46 H 4.264457 7.234737 6.099656 2.666815 3.062577 47 H 4.444898 8.479507 6.764915 3.925585 2.525950 48 H 3.092483 7.762250 5.617710 3.760364 2.483205 36 37 38 39 40 36 H 0.000000 37 H 2.332207 0.000000 38 H 4.731572 2.467815 0.000000 39 H 6.295451 4.960008 4.299971 0.000000 40 H 4.745894 4.296816 4.960505 2.483330 0.000000 41 H 8.201446 8.746989 10.021581 7.306549 5.430496 42 H 11.083516 12.177631 13.846431 11.550864 9.485229 43 H 9.693783 11.089153 13.060125 11.512516 9.211632 44 H 5.998528 7.016702 8.976125 8.272877 6.092004 45 H 4.750745 5.400573 7.237228 6.649179 4.585632 46 H 5.826204 6.875106 8.439792 6.316431 3.971069 47 H 5.438115 7.020923 8.906519 7.506376 5.104311 48 H 6.734726 8.116836 9.916675 8.029271 5.640384 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423343 5.904934 4.471781 0.000000 45 H 4.544504 7.153814 6.047061 1.775767 0.000000 46 H 3.529450 6.472060 6.104722 4.763947 4.384951 47 H 4.925324 6.947113 6.033104 4.946525 4.831938 48 H 3.566859 5.209967 4.607543 4.432704 4.734037 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772238 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344528 0.0740570 0.0661409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9073621379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8530146991 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000550 0.000214 -0.000324 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156623 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004386 -0.000000222 -0.000030437 2 9 0.000001590 -0.000000100 -0.000004775 3 9 0.000007176 -0.000000380 -0.000003942 4 8 0.000001342 0.000001650 -0.000015333 5 7 -0.000001398 0.000013089 0.000008606 6 7 0.000000534 0.000000420 -0.000006950 7 7 0.000005948 0.000003387 0.000000548 8 7 -0.000005782 0.000011843 0.000003814 9 7 0.035471279 -0.020845308 0.031751732 10 6 -0.000003138 0.000000744 -0.000001178 11 6 -0.000002321 -0.000006991 0.000001470 12 6 -0.000006673 -0.000010220 0.000001443 13 6 -0.000001742 -0.000017150 -0.000000018 14 6 0.000000587 -0.000011561 -0.000002352 15 6 -0.000003733 0.000002903 -0.000002086 16 6 -0.000022849 0.000014576 0.000001884 17 6 0.000030489 -0.000000438 -0.000003034 18 6 -0.000042622 0.000002877 -0.000009331 19 6 -0.034514968 0.020288134 -0.030897533 20 6 0.000092428 -0.000048446 0.000084539 21 6 -0.000080920 0.000048581 -0.000153187 22 6 0.000460648 -0.000214282 -0.000206734 23 6 -0.001132376 0.000664353 -0.001017314 24 6 -0.000086527 -0.000007114 0.000546498 25 6 -0.000141978 0.000083152 -0.000051620 26 6 0.000011245 0.000018365 0.000009467 27 6 -0.000005591 -0.000008161 -0.000004989 28 6 -0.000006224 0.000001916 0.000004038 29 6 0.000001530 -0.000001281 -0.000000989 30 6 -0.000000762 -0.000000347 -0.000000163 31 6 -0.000000032 0.000003052 0.000002480 32 1 -0.000001100 0.000001361 0.000001283 33 1 -0.000001948 0.000002272 0.000002567 34 1 -0.000004033 -0.000001617 0.000016362 35 1 0.000005489 0.000004791 -0.000001378 36 1 0.000003000 -0.000001507 -0.000004008 37 1 -0.000014214 0.000005475 -0.000014308 38 1 -0.000011750 0.000001289 0.000018108 39 1 0.000014871 -0.000003699 -0.000013668 40 1 -0.000015102 0.000005622 -0.000006592 41 1 0.000000420 0.000001443 0.000002186 42 1 0.000001017 0.000000856 0.000000104 43 1 0.000000382 0.000000149 -0.000000239 44 1 -0.000000746 -0.000001686 -0.000001352 45 1 -0.000000803 -0.000000407 -0.000001032 46 1 0.000000487 -0.000000809 0.000001352 47 1 0.000000820 0.000001043 -0.000000149 48 1 0.000002439 -0.000001617 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035471279 RMS 0.006044921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970411 RMS 0.003224501 Search for a local minimum. Step number 104 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313753 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64945 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86072 -0.00001 0.00000 -0.00001 -0.00001 1.86071 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26121 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89900 A26 1.93040 0.00000 0.00000 0.00000 0.00000 1.93041 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 -0.00001 0.00000 -0.00001 -0.00001 1.91475 A29 1.89029 0.00000 0.00000 0.00000 0.00000 1.89030 A30 1.91566 0.00001 0.00000 0.00000 0.00000 1.91566 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11215 -0.00001 0.00000 -0.00001 -0.00001 2.11215 A44 2.24373 -0.00001 0.00000 -0.00001 -0.00001 2.24372 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20935 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07673 -0.00009 0.00000 -0.00009 -0.00009 2.07664 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08019 0.00003 0.00000 0.00003 0.00003 2.08022 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10483 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09781 0.00003 0.00000 0.00003 0.00003 2.09784 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D2 -3.13979 -0.00000 0.00000 -0.00000 -0.00000 -3.13979 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D5 1.19121 -0.00000 0.00000 -0.00000 -0.00000 1.19120 D6 -0.92685 -0.00000 0.00000 -0.00000 -0.00000 -0.92685 D7 -3.03041 -0.00000 0.00000 -0.00000 -0.00000 -3.03041 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04837 -0.00000 0.00000 -0.00000 -0.00000 3.04837 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12934 0.00000 0.00000 0.00000 0.00000 3.12934 D12 -3.03856 0.00000 0.00000 0.00000 0.00000 -3.03856 D13 0.10587 0.00000 0.00000 0.00000 0.00000 0.10588 D14 -1.58826 0.00000 0.00000 0.00000 0.00000 -1.58826 D15 2.55472 0.00000 0.00000 0.00000 0.00000 2.55472 D16 0.50247 0.00000 0.00000 0.00000 0.00000 0.50247 D17 1.42444 0.00000 0.00000 0.00000 0.00000 1.42444 D18 -0.71577 0.00000 0.00000 0.00000 0.00000 -0.71577 D19 -2.76802 0.00000 0.00000 0.00000 0.00000 -2.76802 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13414 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00708 D27 3.13182 0.00000 0.00000 0.00000 0.00000 3.13182 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D30 0.88133 0.00001 0.00000 0.00001 0.00001 0.88133 D31 3.00777 0.00000 0.00000 0.00000 0.00000 3.00777 D32 -1.16141 0.00001 0.00000 0.00000 0.00000 -1.16140 D33 3.01128 0.00000 0.00000 0.00000 0.00000 3.01128 D34 -1.14547 -0.00000 0.00000 -0.00000 -0.00000 -1.14547 D35 0.96854 0.00000 0.00000 0.00000 0.00000 0.96854 D36 -1.17278 0.00000 0.00000 0.00000 0.00000 -1.17277 D37 0.95366 -0.00000 0.00000 -0.00000 -0.00000 0.95366 D38 3.06767 0.00000 0.00000 0.00000 0.00000 3.06768 D39 -1.02036 0.00000 0.00000 0.00000 0.00000 -1.02036 D40 1.09904 0.00000 0.00000 0.00000 0.00000 1.09904 D41 -3.11889 0.00000 0.00000 0.00000 0.00000 -3.11889 D42 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D43 -1.02293 0.00000 0.00000 0.00000 0.00000 -1.02293 D44 1.04233 0.00000 0.00000 0.00000 0.00000 1.04233 D45 1.04588 0.00000 0.00000 0.00000 0.00000 1.04588 D46 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11791 D47 -1.05265 0.00000 0.00000 0.00000 0.00000 -1.05265 D48 -0.04958 0.00001 0.00000 0.00001 0.00001 -0.04957 D49 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D50 2.02656 0.00001 0.00000 0.00001 0.00001 2.02657 D51 -1.06792 0.00000 0.00000 0.00000 0.00000 -1.06791 D52 -2.15219 0.00001 0.00000 0.00001 0.00001 -2.15218 D53 1.03652 0.00000 0.00000 0.00000 0.00000 1.03652 D54 0.99796 -0.00000 0.00000 -0.00000 -0.00000 0.99796 D55 3.09721 -0.00000 0.00000 -0.00000 -0.00000 3.09720 D56 -1.08703 -0.00000 0.00000 -0.00000 -0.00000 -1.08703 D57 -1.12091 0.00001 0.00000 0.00001 0.00001 -1.12090 D58 0.97834 0.00000 0.00000 0.00000 0.00000 0.97834 D59 3.07729 0.00000 0.00000 0.00000 0.00000 3.07729 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 -0.00000 0.00000 -0.00000 -0.00000 -1.10021 D62 0.99874 -0.00000 0.00000 -0.00000 -0.00000 0.99874 D63 2.33471 0.00001 0.00000 0.00001 0.00001 2.33472 D64 -0.80394 0.00001 0.00000 0.00001 0.00001 -0.80393 D65 -1.81681 0.00001 0.00000 0.00001 0.00001 -1.81680 D66 1.32772 0.00001 0.00000 0.00001 0.00001 1.32773 D67 0.27216 0.00001 0.00000 0.00001 0.00001 0.27217 D68 -2.86649 0.00001 0.00000 0.00001 0.00001 -2.86648 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D71 3.09558 0.00000 0.00000 0.00000 0.00000 3.09558 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84528 0.00001 0.00000 0.00001 0.00001 2.84529 D74 -0.29582 0.00001 0.00000 0.00001 0.00001 -0.29582 D75 -0.31130 0.00001 0.00000 0.00001 0.00001 -0.31129 D76 2.83079 0.00001 0.00000 0.00001 0.00001 2.83079 D77 3.12837 0.00000 0.00000 0.00000 0.00000 3.12837 D78 -0.03726 0.00000 0.00000 0.00000 0.00000 -0.03726 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01371 D80 3.10385 0.00000 0.00000 0.00000 0.00000 3.10385 D81 -3.13175 -0.00000 0.00000 -0.00000 -0.00000 -3.13176 D82 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D83 0.01032 -0.00000 0.00000 -0.00000 -0.00000 0.01031 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13767 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01089 -0.00000 0.00000 -0.00000 -0.00000 0.01088 D92 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09768 -0.00000 0.00000 -0.00000 -0.00000 -3.09768 D102 0.02916 -0.00000 0.00000 -0.00000 -0.00000 0.02916 D103 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D104 3.12601 0.00000 0.00000 0.00000 0.00000 3.12601 D105 -0.03516 0.00000 0.00000 0.00000 0.00000 -0.03516 D106 3.09479 0.00000 0.00000 0.00000 0.00000 3.09480 D107 -3.13093 -0.00000 0.00000 -0.00000 -0.00000 -3.13093 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D122 0.00138 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00994 0.00000 0.00000 0.00000 0.00000 -0.00994 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.021514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997317 7.964318 6.677268 2 9 0 -2.064413 10.762762 2.810988 3 9 0 2.430181 9.545099 0.020634 4 8 0 1.047350 8.400471 4.456817 5 7 0 1.087365 11.117545 5.117155 6 7 0 2.049566 10.817296 6.013245 7 7 0 2.793658 12.358337 4.529108 8 7 0 -0.522542 7.364590 6.468671 9 7 0 3.815818 4.328313 11.957861 10 6 0 3.046474 11.589363 5.619349 11 6 0 1.552188 12.026748 4.236993 12 6 0 -0.157375 10.397162 5.118487 13 6 0 -0.093947 9.162311 4.175717 14 6 0 -1.385899 8.298838 4.349957 15 6 0 -1.353021 7.072475 3.430990 16 6 0 -1.511497 7.858426 5.779855 17 6 0 -2.202327 7.297806 8.044885 18 6 0 -0.884907 7.048034 7.757404 19 6 0 3.018238 4.797215 11.243710 20 6 0 0.116183 6.480697 8.667209 21 6 0 -0.084344 6.467719 10.054690 22 6 0 0.862050 5.914766 10.902579 23 6 0 2.039037 5.368401 10.371551 24 6 0 2.254763 5.387257 8.987196 25 6 0 1.299828 5.939310 8.146929 26 6 0 0.035801 9.647386 2.740932 27 6 0 1.181228 9.353366 2.002017 28 6 0 1.318677 9.842136 0.710244 29 6 0 0.345203 10.629944 0.110748 30 6 0 -0.802636 10.930960 0.837962 31 6 0 -0.936857 10.439053 2.126984 32 1 0 3.991382 11.602520 6.144519 33 1 0 0.956776 12.408568 3.419570 34 1 0 0.910615 8.008742 5.338996 35 1 0 -2.250734 8.920168 4.099831 36 1 0 -2.740364 7.103153 8.961815 37 1 0 -0.978906 6.914051 10.478725 38 1 0 0.705810 5.909756 11.976572 39 1 0 3.169234 4.966754 8.581162 40 1 0 1.458802 5.951578 7.073925 41 1 0 1.964241 8.754135 2.449992 42 1 0 0.489929 10.996608 -0.899755 43 1 0 -1.596043 11.542050 0.420344 44 1 0 -0.967610 11.065731 4.822063 45 1 0 -0.326120 10.072633 6.147051 46 1 0 -0.459425 6.479588 3.637073 47 1 0 -2.236025 6.446861 3.587059 48 1 0 -1.327445 7.382011 2.382878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863098 0.000000 3 F 8.733120 5.428641 0.000000 4 O 4.634648 4.239369 4.785616 0.000000 5 N 5.390864 3.921477 5.500025 2.796451 0.000000 6 N 5.835360 5.213660 6.137975 3.044330 1.348687 7 N 7.580064 5.394316 5.326609 4.326606 2.190160 8 N 2.554936 5.225283 7.419594 2.754118 4.301519 9 N 9.355426 12.635052 13.100849 8.972878 10.016655 10 C 7.126538 5.889934 5.992031 3.939163 2.076757 11 C 6.569343 4.087903 4.970627 3.667842 1.348108 12 C 4.051395 3.015793 5.780100 2.424035 1.438169 13 C 4.015284 2.882129 4.876726 1.400706 2.470778 14 C 2.850430 2.983241 5.904123 2.437714 3.827628 15 C 3.746654 3.809029 5.661892 2.928767 5.016097 16 C 1.739030 4.189875 7.179855 2.931201 4.220795 17 C 1.716573 6.278426 9.534100 4.964928 5.829587 18 C 2.543333 6.297418 8.779679 4.056671 5.236572 19 C 8.189617 11.512250 12.200232 7.932828 9.011632 20 C 3.981817 7.575381 9.460888 4.720169 5.920003 21 C 4.704487 8.650971 10.792377 6.029299 6.882808 22 C 6.078538 9.876290 11.578216 6.910927 7.784009 23 C 6.763976 10.153795 11.168675 6.720191 7.846465 24 C 6.289781 9.257261 9.885224 5.573296 7.012576 25 C 4.972526 7.940786 8.961925 4.442745 6.003232 26 C 5.246643 2.379048 3.625402 2.349956 2.985564 27 C 6.422435 3.629740 2.350005 2.636661 3.581233 28 C 7.599959 4.087294 1.341355 4.023534 4.593587 29 C 7.835636 3.621489 2.352051 4.934762 5.084552 30 C 6.907611 2.348021 3.611058 4.787686 4.681711 31 C 5.574486 1.357951 4.070971 3.677094 3.674092 32 H 7.896977 6.963496 6.646224 4.665702 3.118332 33 H 6.782242 3.493799 4.682216 4.141127 2.136724 34 H 4.130965 4.777682 5.740597 0.974879 3.121716 35 H 2.848547 2.256321 6.240300 3.357809 4.123872 36 H 2.454951 7.189042 10.613310 6.027007 6.748945 37 H 4.430363 8.647838 11.309994 6.525223 7.119359 38 H 6.783583 10.734698 12.614818 7.928872 8.620803 39 H 7.115936 9.709772 9.736020 5.770877 7.359739 40 H 4.905655 7.330291 7.975330 3.607717 5.536618 41 H 6.565877 4.516077 2.597018 2.234528 3.669929 42 H 8.875074 4.510981 2.592020 5.978587 6.047707 43 H 7.342535 2.557701 4.511991 5.757618 5.425948 44 H 4.144907 2.310669 6.075445 3.361113 2.076701 45 H 3.444041 3.824560 6.738581 2.745804 2.037269 46 H 4.229433 4.648008 5.552100 2.575295 5.108214 47 H 3.525853 4.388477 6.640176 3.918370 5.933077 48 H 4.644280 3.486527 4.937499 3.313327 5.221283 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329472 6.300523 0.000000 9 N 8.975801 10.986922 7.627028 0.000000 10 C 1.321010 1.357888 5.595349 9.669099 0.000000 11 C 2.205727 1.317775 5.569614 11.135606 2.082091 12 C 2.418200 3.591958 3.339586 9.969665 3.454975 13 C 3.272634 4.321774 2.945018 9.960701 4.223375 14 C 4.572917 5.829264 2.471265 10.035095 5.664348 15 C 5.680609 6.807433 3.162678 10.341898 6.674335 16 C 4.635790 6.352001 1.302449 8.888742 5.892432 17 C 5.881578 7.932813 2.304472 7.768355 7.200736 18 C 5.085327 7.221707 1.375627 6.865678 6.375791 19 C 8.033521 10.114686 6.475302 1.168766 8.818589 20 C 5.439446 7.670684 2.454140 5.398931 6.631329 21 C 6.309173 8.574050 3.722356 4.838427 7.463613 22 C 7.024996 9.266706 4.866069 3.514996 8.055140 23 C 6.977492 9.141269 5.077296 2.599060 7.892954 24 C 6.194498 8.292219 4.238660 3.518964 7.101782 25 C 5.376752 7.518249 2.858148 4.842388 6.431371 26 C 4.016462 4.260587 4.406693 11.293044 4.595727 27 C 4.357414 4.244523 5.177747 11.459104 4.643697 28 C 5.441227 4.805264 6.533590 12.772895 5.489753 29 C 6.146497 5.338930 7.199909 13.860368 6.209833 30 C 5.910291 5.347457 6.671007 13.732342 6.173395 31 C 4.915772 4.834314 5.336124 12.513002 5.420955 32 H 2.098681 2.148337 6.200051 9.313424 1.081124 33 H 3.233185 2.146563 6.076768 12.098225 3.142763 34 H 3.104802 4.808404 1.935209 8.111420 4.178677 35 H 5.074724 6.119736 3.319318 10.937861 6.123230 36 H 6.740352 8.825601 3.347066 7.723959 8.048953 37 H 6.659390 8.903394 4.061009 5.644755 7.853392 38 H 7.839062 10.070155 5.827724 3.489048 8.840301 39 H 6.486655 8.437754 4.882770 3.496824 7.255781 40 H 5.014903 7.021716 2.507720 5.660684 6.034991 41 H 4.118336 4.242750 4.925922 10.649686 4.388003 42 H 7.089019 6.052605 8.277097 14.860887 7.027517 43 H 6.715376 6.067763 7.428716 14.643788 6.970283 44 H 3.253303 3.987955 4.075273 10.917582 4.125860 45 H 2.493252 4.192278 2.734139 9.160697 3.735415 46 H 5.545894 6.777755 2.967349 9.599021 6.506193 47 H 6.584327 7.818613 3.475908 10.544353 7.647243 48 H 6.031994 6.808349 4.164358 11.289753 6.878061 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304317 1.554894 0.000000 14 C 4.747886 2.550073 1.563676 0.000000 15 C 5.799543 3.915452 2.550941 1.532824 0.000000 16 C 5.398286 2.952327 2.506556 1.501448 2.481935 17 C 7.138580 4.727753 4.784570 3.914220 4.696821 18 C 6.566606 4.325488 4.233706 3.664178 4.351734 19 C 10.173964 8.886072 8.871093 8.898405 9.237061 20 C 7.242071 5.292160 5.235332 4.919405 5.470534 21 C 8.211373 6.309672 6.467090 6.131152 6.771165 22 C 9.069876 7.388290 7.530681 7.326249 7.878545 23 C 9.066610 7.596535 7.571772 7.521785 7.910835 24 C 8.193953 6.773807 6.551167 6.575386 6.835750 25 C 7.239350 5.582772 5.301025 5.215122 5.528268 26 C 3.193585 2.500449 1.520112 2.535502 3.005857 27 C 3.504240 3.548768 2.527359 3.635243 3.696870 28 C 4.155119 4.681814 3.803573 4.789990 4.712903 29 C 4.520372 5.038275 4.344050 5.138254 5.153985 30 C 4.277775 4.361674 3.843302 4.427456 4.681306 31 C 3.628809 3.091672 2.556927 3.118296 3.634209 32 H 3.125427 4.440474 5.149827 6.561243 7.513135 33 H 1.080963 2.858917 3.494848 4.821164 5.814567 34 H 4.215495 2.625600 1.921740 2.517207 3.105017 35 H 4.912419 2.757050 2.171663 1.093871 2.160372 36 H 8.061745 5.682737 5.843834 4.953128 5.702253 37 H 8.456082 6.445086 6.750240 6.296434 7.059436 38 H 9.901264 8.241070 8.489527 8.261248 8.866660 39 H 8.445718 7.248846 6.903549 7.053730 7.170015 40 H 6.705565 5.118495 4.595590 4.584971 4.736426 41 H 3.751420 3.784396 2.716776 3.878221 3.846371 42 H 5.345629 6.082562 5.428256 6.193235 6.127857 43 H 4.971227 5.045104 4.692789 5.099454 5.394455 44 H 2.759573 1.091482 2.191817 2.837877 4.246142 45 H 3.315860 1.091668 2.183747 2.738436 4.175221 46 H 5.931060 4.199191 2.760564 2.162459 1.092016 47 H 6.775552 4.719209 3.508373 2.175901 1.093364 48 H 5.770928 4.236007 2.811629 2.171034 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433497 0.000000 18 C 2.227117 1.371359 0.000000 19 C 7.729374 6.613602 5.696934 0.000000 20 C 3.589469 2.535831 1.466900 4.230177 0.000000 21 C 4.716466 3.035492 2.501038 3.718920 1.401958 22 C 5.971084 4.412439 3.772040 2.452435 2.423526 23 C 6.315868 5.208181 4.266660 1.430297 2.799885 24 C 5.529776 4.940020 3.758736 2.454160 2.423124 25 C 4.146033 3.757794 2.480739 3.721205 1.401716 26 C 3.850917 6.217851 5.724450 10.233099 6.719757 27 C 4.874184 7.224267 6.535132 10.466232 7.335621 28 C 6.135629 8.524556 7.894634 11.802273 8.721155 29 C 6.577797 8.974608 8.533147 12.849463 9.512188 30 C 5.862189 8.191379 7.934895 12.668919 9.052412 31 C 4.509248 6.818388 6.572925 11.427502 7.716995 32 H 6.665801 7.778431 6.864615 8.559261 6.900305 33 H 5.689210 7.582438 7.137502 11.108532 7.961404 34 H 2.466491 4.185412 3.161575 7.044262 3.747404 35 H 2.120436 4.265895 4.329920 9.787533 5.693351 36 H 3.493626 1.080802 2.212773 6.609530 2.938384 37 H 4.822331 2.750928 2.726239 4.587304 2.160696 38 H 6.863896 5.083513 4.650531 2.668736 3.409622 39 H 6.174004 5.880056 4.631022 2.672210 3.408893 40 H 3.759436 4.019821 2.676254 4.599076 2.149685 41 H 4.896023 7.126291 6.260755 9.700392 6.872963 42 H 7.646638 10.046689 9.613938 13.866815 10.585836 43 H 6.503890 8.747275 8.633327 13.562066 9.826483 44 H 3.391163 5.109635 4.976440 9.819309 6.081306 45 H 2.538241 3.849883 3.471841 8.061681 4.410083 46 H 2.756730 4.809990 4.181064 8.531439 5.062963 47 H 2.706623 4.538442 4.424783 9.431486 5.598388 48 H 3.435156 5.729820 5.403046 10.201984 6.510702 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788972 2.426234 1.401190 0.000000 25 C 2.415512 2.790315 2.412739 1.386619 0.000000 26 C 7.975950 9.012637 8.974910 7.879613 6.676256 27 C 8.647207 9.547034 9.309398 8.104025 7.030633 28 C 10.033635 10.932357 10.671180 9.446170 8.398612 29 C 10.788448 11.788284 11.654913 10.484441 9.353799 30 C 10.265698 11.367933 11.397653 10.319416 9.097139 31 C 8.907683 10.035752 10.126221 9.097779 7.841568 32 H 7.633294 8.048752 7.780983 7.051677 6.582254 33 H 8.966741 9.908272 9.953154 9.054393 8.019783 34 H 5.059888 5.944791 5.794078 4.689165 3.509775 35 H 6.794711 8.062211 8.387589 7.527768 6.153942 36 H 2.941529 4.261011 5.276305 5.281689 4.282723 37 H 1.085937 2.137134 3.392418 3.874581 3.402943 38 H 2.151579 1.085309 2.155609 3.407143 3.875551 39 H 3.874268 3.407463 2.155031 1.085331 2.151535 40 H 3.395978 3.875056 3.398692 2.147700 1.084786 41 H 8.200966 8.984602 8.615097 7.359029 6.389036 42 H 11.867624 12.855297 12.693257 11.503532 10.395898 43 H 10.993393 12.148489 12.261903 11.229475 9.973809 44 H 7.021557 8.176354 8.502724 7.744487 6.517377 45 H 5.321984 6.427647 6.750568 6.056412 4.871096 46 H 6.428580 7.406275 7.268442 6.097854 4.870901 47 H 6.816189 7.962288 8.091265 7.102916 5.792433 48 H 7.825467 8.918072 8.899816 7.773562 6.496787 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729633 2.396940 1.386205 32 H 5.572573 5.487803 6.306635 7.116664 7.182837 33 H 2.988791 3.375514 3.749399 3.806025 3.455946 34 H 3.193805 3.607864 4.995318 5.875796 5.633285 35 H 2.757480 4.045596 5.007995 5.057173 4.096347 36 H 7.271836 8.299466 9.595117 10.015007 9.187159 37 H 8.268869 9.081356 10.453506 11.093064 10.445619 38 H 9.985782 10.562965 11.948613 12.775288 12.310830 39 H 8.113877 8.153508 9.441677 10.573305 10.550102 40 H 5.870158 6.113384 7.460061 8.462449 8.294311 41 H 2.145093 1.082991 2.151098 3.407639 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711023 3.937304 4.861209 4.910181 3.989793 45 H 3.451590 4.468865 5.684836 6.099035 5.399095 46 H 3.329153 3.691036 4.799448 5.505256 5.269490 47 H 4.015032 4.757914 5.695600 6.020436 5.451539 48 H 2.668064 3.213213 3.981442 4.302255 3.906050 31 32 33 34 35 31 C 0.000000 32 H 6.463883 0.000000 33 H 3.022518 4.157390 0.000000 34 H 4.431319 4.801587 4.800500 0.000000 35 H 2.815211 7.095053 4.787464 3.515729 0.000000 36 H 7.816379 8.573090 8.516616 5.222504 5.213461 37 H 9.065263 8.091406 9.152500 5.584393 6.806787 38 H 10.964820 8.787229 10.748015 6.964560 8.935703 39 H 9.405448 7.116639 9.322961 4.986651 8.067704 40 H 7.095692 6.261862 7.436334 2.746345 5.605213 41 H 3.370408 5.086465 3.912793 3.164188 4.529409 42 H 3.392304 7.889809 4.568166 6.930104 6.067840 43 H 2.136293 7.999322 4.032753 6.554444 4.565250 44 H 2.767151 5.160294 2.733763 3.624932 2.602204 45 H 4.082672 4.580544 3.813341 2.538132 3.037010 46 H 4.264466 7.234736 6.099651 2.666808 3.062574 47 H 4.444913 8.479506 6.764908 3.925570 2.525945 48 H 3.092498 7.762252 5.617711 3.760365 2.483206 36 37 38 39 40 36 H 0.000000 37 H 2.332276 0.000000 38 H 4.731709 2.467878 0.000000 39 H 6.295430 4.959816 4.299595 0.000000 40 H 4.745867 4.296678 4.960312 2.483388 0.000000 41 H 8.201396 8.746919 10.021470 7.306676 5.430521 42 H 11.083516 12.177625 13.846388 11.551000 9.485284 43 H 9.693812 11.089195 13.060155 11.512659 9.211710 44 H 5.998519 7.016723 8.976158 8.272957 6.092038 45 H 4.750714 5.400571 7.237247 6.649240 4.585645 46 H 5.826182 6.875088 8.439770 6.316633 3.971189 47 H 5.438114 7.020946 8.906560 7.506571 5.104438 48 H 6.734725 8.116847 9.916684 8.029465 5.640500 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423342 5.904947 4.471793 0.000000 45 H 4.544496 7.153820 6.047071 1.775767 0.000000 46 H 3.529431 6.472058 6.104733 4.763944 4.384944 47 H 4.925309 6.947122 6.033125 4.946521 4.831928 48 H 3.566851 5.209974 4.607559 4.432708 4.734037 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343062 0.0740030 0.0660882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0212362771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9668697917 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000244 0.000363 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245578 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003143 -0.000015954 0.000002649 2 9 -0.000001266 -0.000001982 0.000000191 3 9 -0.000000696 0.000001283 0.000001783 4 8 -0.000003266 -0.000008702 -0.000001131 5 7 -0.000008409 0.000010506 0.000007537 6 7 0.000001674 -0.000004341 -0.000002031 7 7 -0.000002568 -0.000000700 0.000000244 8 7 0.000002031 -0.000001035 -0.000000556 9 7 -0.009854608 0.005792743 -0.008821470 10 6 -0.000000269 0.000000276 0.000001151 11 6 0.000001397 -0.000001353 -0.000002704 12 6 -0.000000408 -0.000006287 -0.000000403 13 6 0.000002881 -0.000007697 -0.000002353 14 6 -0.000000988 -0.000007977 -0.000004956 15 6 -0.000005589 -0.000002712 0.000001044 16 6 0.000008974 0.000006048 0.000002386 17 6 -0.000004809 0.000011888 0.000004088 18 6 0.000010597 -0.000010005 -0.000001485 19 6 0.009588618 -0.005635512 0.008585501 20 6 -0.000026434 0.000014819 -0.000022626 21 6 0.000017425 -0.000023575 0.000041018 22 6 -0.000127888 0.000061454 0.000057555 23 6 0.000314108 -0.000185180 0.000282898 24 6 0.000024230 0.000002464 -0.000151484 25 6 0.000045328 -0.000010741 0.000015595 26 6 0.000007963 0.000017715 0.000006187 27 6 -0.000004253 -0.000010055 -0.000003375 28 6 0.000002481 -0.000000088 -0.000000834 29 6 -0.000000372 -0.000000668 -0.000000190 30 6 0.000000298 -0.000000810 -0.000000484 31 6 0.000002573 0.000002803 0.000000647 32 1 -0.000001335 0.000001331 0.000001365 33 1 -0.000001779 0.000002893 0.000002317 34 1 0.000005055 0.000009136 -0.000000210 35 1 0.000004932 0.000006209 -0.000001182 36 1 -0.000001639 -0.000000096 -0.000000019 37 1 0.000001888 -0.000005053 0.000003613 38 1 0.000001322 -0.000002428 -0.000005304 39 1 -0.000003368 0.000002628 0.000004373 40 1 0.000004019 -0.000003422 0.000001930 41 1 0.000001444 0.000001833 0.000000520 42 1 0.000001006 0.000000797 0.000000419 43 1 0.000000563 0.000000093 -0.000000088 44 1 -0.000001458 -0.000002069 -0.000001765 45 1 0.000000378 0.000002576 0.000001189 46 1 0.000000646 -0.000000668 0.000000135 47 1 0.000000552 -0.000000402 -0.000002061 48 1 0.000002163 0.000000018 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854608 RMS 0.001679467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438972 RMS 0.000895869 Search for a local minimum. Step number 105 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313953 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89900 0.00000 0.00000 0.00000 0.00000 1.89901 A26 1.93041 -0.00000 0.00000 -0.00001 -0.00001 1.93040 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91475 0.00000 0.00000 0.00001 0.00001 1.91476 A29 1.89030 -0.00000 0.00000 -0.00001 -0.00001 1.89029 A30 1.91566 -0.00000 0.00000 -0.00001 -0.00001 1.91565 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A44 2.24372 0.00000 0.00000 0.00001 0.00001 2.24373 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07664 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08022 -0.00001 0.00000 -0.00003 -0.00003 2.08018 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10483 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D2 -3.13979 -0.00000 0.00000 -0.00001 -0.00001 -3.13980 D3 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D4 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D5 1.19120 -0.00001 0.00000 -0.00002 -0.00002 1.19118 D6 -0.92685 -0.00001 0.00000 -0.00002 -0.00002 -0.92687 D7 -3.03041 -0.00000 0.00000 -0.00001 -0.00001 -3.03043 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04837 -0.00000 0.00000 -0.00001 -0.00001 3.04836 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12934 0.00000 0.00000 0.00000 0.00000 3.12934 D12 -3.03856 0.00000 0.00000 0.00001 0.00001 -3.03855 D13 0.10588 0.00000 0.00000 0.00001 0.00001 0.10589 D14 -1.58826 0.00000 0.00000 0.00002 0.00002 -1.58824 D15 2.55472 0.00000 0.00000 0.00002 0.00002 2.55474 D16 0.50247 0.00000 0.00000 0.00002 0.00002 0.50249 D17 1.42444 0.00000 0.00000 0.00000 0.00000 1.42444 D18 -0.71577 0.00000 0.00000 0.00000 0.00000 -0.71576 D19 -2.76802 0.00000 0.00000 0.00000 0.00000 -2.76802 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13414 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D26 -0.00708 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13182 0.00000 0.00000 0.00001 0.00001 3.13183 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14074 D30 0.88133 0.00000 0.00000 0.00000 0.00000 0.88133 D31 3.00777 0.00000 0.00000 0.00001 0.00001 3.00777 D32 -1.16140 0.00000 0.00000 0.00000 0.00000 -1.16140 D33 3.01128 0.00000 0.00000 0.00000 0.00000 3.01128 D34 -1.14547 0.00000 0.00000 0.00001 0.00001 -1.14546 D35 0.96854 0.00000 0.00000 0.00000 0.00000 0.96854 D36 -1.17277 0.00000 0.00000 0.00000 0.00000 -1.17277 D37 0.95366 0.00000 0.00000 0.00001 0.00001 0.95367 D38 3.06768 0.00000 0.00000 0.00000 0.00000 3.06768 D39 -1.02036 0.00000 0.00000 0.00001 0.00001 -1.02035 D40 1.09904 0.00000 0.00000 0.00001 0.00001 1.09904 D41 -3.11889 0.00000 0.00000 0.00001 0.00001 -3.11888 D42 3.14086 0.00000 0.00000 0.00001 0.00001 3.14087 D43 -1.02293 0.00000 0.00000 0.00001 0.00001 -1.02292 D44 1.04233 0.00000 0.00000 0.00001 0.00001 1.04234 D45 1.04588 0.00000 0.00000 0.00001 0.00001 1.04588 D46 -3.11791 0.00000 0.00000 0.00000 0.00000 -3.11790 D47 -1.05265 0.00000 0.00000 0.00001 0.00001 -1.05264 D48 -0.04957 0.00001 0.00000 0.00002 0.00002 -0.04955 D49 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D50 2.02657 0.00001 0.00000 0.00002 0.00002 2.02659 D51 -1.06791 0.00000 0.00000 0.00001 0.00001 -1.06791 D52 -2.15218 0.00001 0.00000 0.00002 0.00002 -2.15216 D53 1.03652 0.00000 0.00000 0.00001 0.00001 1.03653 D54 0.99796 0.00000 0.00000 0.00001 0.00001 0.99797 D55 3.09720 0.00000 0.00000 0.00001 0.00001 3.09721 D56 -1.08703 0.00000 0.00000 0.00001 0.00001 -1.08703 D57 -1.12090 -0.00000 0.00000 -0.00000 -0.00000 -1.12090 D58 0.97834 -0.00000 0.00000 -0.00000 -0.00000 0.97834 D59 3.07729 -0.00000 0.00000 -0.00000 -0.00000 3.07729 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 0.00000 0.00000 0.00000 0.00000 -1.10021 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33472 0.00001 0.00000 0.00004 0.00004 2.33476 D64 -0.80393 0.00001 0.00000 0.00003 0.00003 -0.80391 D65 -1.81680 0.00001 0.00000 0.00004 0.00004 -1.81676 D66 1.32773 0.00001 0.00000 0.00003 0.00003 1.32775 D67 0.27217 0.00001 0.00000 0.00004 0.00004 0.27221 D68 -2.86648 0.00001 0.00000 0.00003 0.00003 -2.86646 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D71 3.09558 0.00000 0.00000 0.00000 0.00000 3.09558 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84529 0.00001 0.00000 0.00004 0.00004 2.84533 D74 -0.29582 0.00001 0.00000 0.00004 0.00004 -0.29577 D75 -0.31129 0.00001 0.00000 0.00005 0.00005 -0.31124 D76 2.83079 0.00001 0.00000 0.00005 0.00005 2.83085 D77 3.12837 0.00000 0.00000 0.00001 0.00001 3.12838 D78 -0.03726 0.00000 0.00000 0.00001 0.00001 -0.03725 D79 -0.01371 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10385 0.00000 0.00000 0.00000 0.00000 3.10385 D81 -3.13176 -0.00000 0.00000 -0.00001 -0.00001 -3.13176 D82 0.00344 -0.00000 0.00000 -0.00001 -0.00001 0.00343 D83 0.01031 -0.00000 0.00000 -0.00000 -0.00000 0.01031 D84 -3.13767 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01088 -0.00000 0.00000 -0.00000 -0.00000 0.01088 D92 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D93 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09768 -0.00000 0.00000 -0.00001 -0.00001 -3.09770 D102 0.02916 -0.00000 0.00000 -0.00001 -0.00001 0.02915 D103 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D104 3.12601 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03516 0.00000 0.00000 0.00001 0.00001 -0.03515 D106 3.09480 0.00000 0.00000 0.00001 0.00001 3.09481 D107 -3.13093 -0.00000 0.00000 -0.00001 -0.00001 -3.13094 D108 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13154 0.00000 0.00000 0.00001 0.00001 3.13155 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00994 0.00000 0.00000 0.00000 0.00000 -0.00994 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.032999 0.000006 NO RMS Displacement 0.003140 0.000004 NO Predicted change in Energy=-9.150109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996785 7.963811 6.677858 2 9 0 -2.064315 10.762422 2.811623 3 9 0 2.430030 9.544994 0.020770 4 8 0 1.047730 8.400277 4.457101 5 7 0 1.087643 11.117340 5.117475 6 7 0 2.049950 10.817115 6.013462 7 7 0 2.793812 12.358230 4.529287 8 7 0 -0.521968 7.364292 6.469102 9 7 0 3.798356 4.339227 11.941380 10 6 0 3.046779 11.589242 5.619484 11 6 0 1.552332 12.026588 4.237287 12 6 0 -0.157051 10.396887 5.118913 13 6 0 -0.093639 9.162054 4.176116 14 6 0 -1.385531 8.298505 4.350455 15 6 0 -1.352661 7.072152 3.431473 16 6 0 -1.510997 7.858060 5.780356 17 6 0 -2.201683 7.297344 8.045414 18 6 0 -0.884252 7.047687 7.757844 19 6 0 3.018760 4.797459 11.243440 20 6 0 0.116912 6.480431 8.667566 21 6 0 -0.083622 6.467391 10.055121 22 6 0 0.862762 5.914561 10.902976 23 6 0 2.039949 5.368286 10.371776 24 6 0 2.255676 5.387218 8.987218 25 6 0 1.300641 5.939189 8.147134 26 6 0 0.035945 9.647154 2.741326 27 6 0 1.181306 9.353189 2.002285 28 6 0 1.318592 9.841975 0.710502 29 6 0 0.345015 10.629744 0.111118 30 6 0 -0.802759 10.930702 0.838458 31 6 0 -0.936816 10.438779 2.127491 32 1 0 3.991740 11.602434 6.144558 33 1 0 0.956819 12.408402 3.419935 34 1 0 0.911109 8.008543 5.339286 35 1 0 -2.250419 8.919793 4.100406 36 1 0 -2.739656 7.102634 8.962371 37 1 0 -0.978229 6.913606 10.479174 38 1 0 0.706549 5.909488 11.976962 39 1 0 3.170167 4.966847 8.581116 40 1 0 1.459534 5.951541 7.074121 41 1 0 1.964395 8.753990 2.450170 42 1 0 0.489614 10.996422 -0.899398 43 1 0 -1.596240 11.541757 0.420932 44 1 0 -0.967354 11.065413 4.822577 45 1 0 -0.325678 10.072334 6.147489 46 1 0 -0.459018 6.479310 3.637478 47 1 0 -2.235620 6.446489 3.587602 48 1 0 -1.327183 7.381704 2.383365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863075 0.000000 3 F 8.733114 5.428639 0.000000 4 O 4.634692 4.239357 4.785620 0.000000 5 N 5.390927 3.921449 5.500061 2.796448 0.000000 6 N 5.835435 5.213631 6.138005 3.044308 1.348689 7 N 7.580125 5.394291 5.326664 4.326593 2.190156 8 N 2.554941 5.225254 7.419619 2.754154 4.301525 9 N 9.328248 12.608759 13.079498 8.948324 9.992820 10 C 7.126610 5.889907 5.992071 3.939141 2.076756 11 C 6.569400 4.087881 4.970681 3.667843 1.348109 12 C 4.051452 3.015769 5.780118 2.424035 1.438165 13 C 4.015315 2.882114 4.876725 1.400707 2.470775 14 C 2.850433 2.983227 5.904101 2.437721 3.827629 15 C 3.746628 3.809037 5.661854 2.928771 5.016098 16 C 1.739041 4.189852 7.179851 2.931225 4.220811 17 C 1.716559 6.278392 9.534128 4.964991 5.829654 18 C 2.543315 6.297373 8.779710 4.056717 5.236602 19 C 8.188841 11.511472 12.199754 7.932191 9.010969 20 C 3.981767 7.575307 9.460927 4.720196 5.919999 21 C 4.704434 8.650937 10.792510 6.029414 6.882894 22 C 6.078417 9.876211 11.578376 6.911028 7.784055 23 C 6.763910 10.153699 11.168723 6.720182 7.846413 24 C 6.289700 9.257058 9.885074 5.573115 7.012382 25 C 4.972498 7.940667 8.961871 4.442664 6.003120 26 C 5.246654 2.379046 3.625397 2.349956 2.985565 27 C 6.422445 3.629741 2.350001 2.636665 3.581258 28 C 7.599955 4.087296 1.341351 4.023539 4.593616 29 C 7.835618 3.621491 2.352049 4.934764 5.084571 30 C 6.907589 2.348025 3.611055 4.787685 4.681713 31 C 5.574476 1.357953 4.070967 3.677090 3.674083 32 H 7.897055 6.963468 6.646260 4.665675 3.118332 33 H 6.782288 3.493786 4.682283 4.141141 2.136726 34 H 4.131030 4.777665 5.740594 0.974870 3.121696 35 H 2.848547 2.256298 6.240265 3.357813 4.123870 36 H 2.454942 7.189008 10.613341 6.027075 6.749023 37 H 4.430294 8.647792 11.310112 6.525340 7.119482 38 H 6.783467 10.734622 12.614984 7.928981 8.620877 39 H 7.115861 9.709559 9.735849 5.770674 7.359503 40 H 4.905613 7.330142 7.975244 3.607587 5.536447 41 H 6.565900 4.516077 2.597015 2.234538 3.669965 42 H 8.875050 4.510985 2.592019 5.978590 6.047728 43 H 7.342503 2.557706 4.511988 5.757615 5.425945 44 H 4.144948 2.310642 6.075462 3.361114 2.076698 45 H 3.444121 3.824538 6.738598 2.745804 2.037264 46 H 4.229411 4.648018 5.552080 2.575302 5.108217 47 H 3.525808 4.388481 6.640129 3.918379 5.933080 48 H 4.644254 3.486549 4.937441 3.313319 5.221276 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329475 6.300531 0.000000 9 N 8.953220 10.965976 7.600134 0.000000 10 C 1.321010 1.357890 5.595356 9.648520 0.000000 11 C 2.205731 1.317773 5.569625 11.112749 2.082094 12 C 2.418194 3.591952 3.339582 9.944171 3.454969 13 C 3.272620 4.321764 2.945030 9.935120 4.223361 14 C 4.572911 5.829258 2.471267 10.008531 5.664340 15 C 5.680596 6.807426 3.162687 10.316025 6.674321 16 C 4.635804 6.352014 1.302442 8.861694 5.892446 17 C 5.881666 7.932886 2.304492 7.741412 7.200824 18 C 5.085371 7.221745 1.375625 6.838461 6.375838 19 C 8.032902 10.114134 6.474542 1.142307 8.818049 20 C 5.439460 7.670702 2.454103 5.371745 6.631355 21 C 6.309297 8.574173 3.722379 4.812151 7.463755 22 C 7.025083 9.266809 4.866049 3.489652 8.055261 23 C 6.977445 9.141242 5.077236 2.571889 7.892926 24 C 6.194297 8.292028 4.238518 3.493597 7.101589 25 C 5.376632 7.518142 2.858078 4.816094 6.431260 26 C 4.016453 4.260583 4.406704 11.268133 4.595717 27 C 4.357426 4.244548 5.177770 11.435662 4.643711 28 C 5.441247 4.805303 6.533610 12.749984 5.489779 29 C 6.146509 5.338959 7.199917 13.836592 6.209852 30 C 5.910289 5.347465 6.671002 13.707394 6.173396 31 C 4.915759 4.834305 5.336118 12.487546 5.420942 32 H 2.098681 2.148339 6.200060 9.294876 1.081124 33 H 3.233190 2.146561 6.076782 12.074806 3.142766 34 H 3.104762 4.808373 1.935265 8.086267 4.178637 35 H 5.074720 6.119727 3.319314 10.911009 6.123223 36 H 6.740457 8.825689 3.347088 7.697825 8.049060 37 H 6.659566 8.903560 4.061030 5.619718 7.853588 38 H 7.839187 10.070293 5.827712 3.467889 8.840464 39 H 6.486398 8.437506 4.882643 3.475615 7.255522 40 H 5.014717 7.021548 2.507641 5.635588 6.034814 41 H 4.118356 4.242783 4.925960 10.627164 4.388025 42 H 7.089036 6.052641 8.277104 14.837506 7.027542 43 H 6.715371 6.067765 7.428704 14.618442 6.970282 44 H 3.253303 3.987953 4.075256 10.891782 4.125860 45 H 2.493245 4.192269 2.734128 9.134842 3.735407 46 H 5.545878 6.777752 2.967364 9.573921 6.506179 47 H 6.584320 7.818608 3.475918 10.518319 7.647234 48 H 6.031972 6.808333 4.164364 11.264257 6.878037 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304318 1.554895 0.000000 14 C 4.747888 2.550077 1.563680 0.000000 15 C 5.799548 3.915457 2.550945 1.532825 0.000000 16 C 5.398302 2.952341 2.506569 1.501449 2.481929 17 C 7.138642 4.727800 4.784606 3.914224 4.696808 18 C 6.566637 4.325497 4.233721 3.664167 4.351723 19 C 10.173343 8.885336 8.870388 8.897659 9.236362 20 C 7.242076 5.292128 5.235318 4.919367 5.470507 21 C 8.211468 6.309713 6.467148 6.131162 6.771182 22 C 9.069940 7.388278 7.530708 7.326222 7.878545 23 C 9.066571 7.596460 7.571729 7.521728 7.910800 24 C 8.193764 6.773612 6.550982 6.575222 6.835598 25 C 7.239246 5.582657 5.300930 5.215041 5.528207 26 C 3.193592 2.500453 1.520110 2.535497 3.005855 27 C 3.504276 3.548784 2.527362 3.635232 3.696849 28 C 4.155163 4.681830 3.803573 4.789973 4.712875 29 C 4.520404 5.038283 4.344046 5.138234 5.153962 30 C 4.277786 4.361673 3.843296 4.427438 4.681295 31 C 3.628806 3.091665 2.556920 3.118283 3.634209 32 H 3.125429 4.440468 5.149810 6.561234 7.513116 33 H 1.080963 2.858920 3.494860 4.821174 5.814585 34 H 4.215479 2.625589 1.921737 2.517224 3.105033 35 H 4.912415 2.757055 2.171663 1.093871 2.160374 36 H 8.061818 5.682792 5.843873 4.953133 5.702238 37 H 8.456209 6.445152 6.750300 6.296430 7.059421 38 H 9.901355 8.241080 8.489563 8.261223 8.866652 39 H 8.445483 7.248625 6.903349 7.053567 7.169875 40 H 6.705403 5.118328 4.595452 4.584865 4.736359 41 H 3.751464 3.784420 2.716784 3.878215 3.846348 42 H 5.345665 6.082572 5.428253 6.193212 6.127831 43 H 4.971230 5.045098 4.692782 5.099435 5.394447 44 H 2.759572 1.091482 2.191817 2.837878 4.246147 45 H 3.315857 1.091668 2.183750 2.738446 4.175228 46 H 5.931070 4.199196 2.760571 2.162460 1.092016 47 H 6.775557 4.719216 3.508379 2.175904 1.093365 48 H 5.770925 4.236008 2.811625 2.171031 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433503 0.000000 18 C 2.227099 1.371368 0.000000 19 C 7.728600 6.612852 5.696175 0.000000 20 C 3.589419 2.535804 1.466868 4.229450 0.000000 21 C 4.716458 3.035445 2.501047 3.718272 1.402031 22 C 5.971026 4.412320 3.771987 2.451971 2.423543 23 C 6.315800 5.208135 4.266612 1.429585 2.799870 24 C 5.529634 4.940003 3.758679 2.453702 2.423139 25 C 4.145963 3.757819 2.480740 3.720563 1.401787 26 C 3.850920 6.217872 5.724460 10.232432 6.719748 27 C 4.874189 7.224300 6.535160 10.465651 7.335642 28 C 6.135626 8.524577 7.894656 11.801716 8.721174 29 C 6.577786 8.974609 8.533150 12.848854 9.512183 30 C 5.862174 8.191367 7.934881 12.668240 9.052383 31 C 4.509237 6.818381 6.572910 11.426793 7.716958 32 H 6.665815 7.778530 6.864671 8.558795 6.900346 33 H 5.689228 7.582486 7.137525 11.107893 7.961402 34 H 2.466532 4.185499 3.161643 7.043599 3.747442 35 H 2.120437 4.265888 4.329901 9.786767 5.693302 36 H 3.493636 1.080804 2.212788 6.608817 2.938372 37 H 4.822315 2.750869 2.726251 4.586731 2.160763 38 H 6.863845 5.083407 4.650495 2.668517 3.409655 39 H 6.173869 5.880047 4.630981 2.672000 3.408926 40 H 3.759348 4.019839 2.676256 4.598512 2.149750 41 H 4.896037 7.126344 6.260804 9.699867 6.873011 42 H 7.646624 10.046686 9.613940 13.866226 10.585834 43 H 6.503870 8.747247 8.633300 13.561359 9.826438 44 H 3.391165 5.109656 4.976427 9.818545 6.081252 45 H 2.538262 3.849945 3.471849 8.060911 4.410038 46 H 2.756726 4.809985 4.181063 8.530780 5.062951 47 H 2.706618 4.538413 4.424766 9.430783 5.598356 48 H 3.435150 5.729805 5.403035 10.201298 6.510675 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789176 2.426609 1.401391 0.000000 25 C 2.415697 2.790521 2.412786 1.386545 0.000000 26 C 7.976013 9.012680 8.974882 7.879430 6.676168 27 C 8.647314 9.547143 9.309409 8.103856 7.030562 28 C 10.033739 10.932470 10.671198 9.446005 8.398545 29 C 10.788517 11.788351 11.654906 10.484267 9.353720 30 C 10.265728 11.367944 11.397614 10.319230 9.097045 31 C 8.907704 10.035745 10.126167 9.097589 7.841468 32 H 7.633462 8.048910 7.780968 7.051492 6.582148 33 H 8.966818 9.908316 9.953115 9.054208 8.019685 34 H 5.060013 5.944892 5.794065 4.688988 3.509696 35 H 6.794697 8.062150 8.387522 7.527609 6.153863 36 H 2.941455 4.260855 5.276269 5.281725 4.282781 37 H 1.085933 2.137041 3.392484 3.874782 3.403108 38 H 2.151534 1.085299 2.155801 3.407511 3.875746 39 H 3.874462 3.407831 2.155227 1.085321 2.151492 40 H 3.396143 3.875259 3.398763 2.147613 1.084784 41 H 8.201109 8.984759 8.615134 7.358872 6.388981 42 H 11.867695 12.855372 12.693258 11.503360 10.395821 43 H 10.993398 12.148468 12.261848 11.229286 9.973710 44 H 7.021560 8.176298 8.502631 7.744292 6.517258 45 H 5.322010 6.427606 6.750471 6.056216 4.870973 46 H 6.428623 7.406315 7.268423 6.097699 4.870844 47 H 6.816182 7.962262 8.091231 7.102792 5.792394 48 H 7.825488 8.918080 8.899783 7.773399 6.496718 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572560 5.487811 6.306656 7.116680 7.182837 33 H 2.988814 3.375566 3.749460 3.806073 3.455970 34 H 3.193799 3.607860 4.995314 5.875789 5.633277 35 H 2.757465 4.045575 5.007964 5.057137 4.096313 36 H 7.271860 8.299502 9.595140 10.015008 9.187145 37 H 8.268925 9.081453 10.453597 11.093117 10.445633 38 H 9.985831 10.563079 11.948731 12.775358 12.310843 39 H 8.113678 8.153317 9.441492 10.573115 10.549903 40 H 5.870032 6.113276 7.459959 8.462337 8.294185 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909119 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711028 3.937321 4.861225 4.910190 3.989792 45 H 3.451593 4.468880 5.684850 6.099042 5.399094 46 H 3.329161 3.691030 4.799438 5.505251 5.269494 47 H 4.015027 4.757889 5.695564 6.020402 5.451517 48 H 2.668055 3.213175 3.981398 4.302222 3.906039 31 32 33 34 35 31 C 0.000000 32 H 6.463868 0.000000 33 H 3.022529 4.157392 0.000000 34 H 4.431309 4.801542 4.800496 0.000000 35 H 2.815185 7.095045 4.787464 3.515744 0.000000 36 H 7.816373 8.573212 8.516672 5.222595 5.213456 37 H 9.065273 8.091637 9.152598 5.584526 6.806756 38 H 10.964817 8.787437 10.748080 6.964669 8.935643 39 H 9.405244 7.116376 9.322738 4.986453 8.067545 40 H 7.095558 6.261688 7.436185 2.746211 5.605109 41 H 3.370409 5.086479 3.912849 3.164190 4.529396 42 H 3.392303 7.889832 4.568216 6.930098 6.067801 43 H 2.136292 7.999319 4.032766 6.554435 4.565214 44 H 2.767146 5.160295 2.733764 3.624923 2.602205 45 H 4.082666 4.580536 3.813341 2.538123 3.037026 46 H 4.264475 7.234715 6.099676 2.666824 3.062577 47 H 4.444906 8.479493 6.764923 3.925596 2.525949 48 H 3.092501 7.762222 5.617725 3.760366 2.483206 36 37 38 39 40 36 H 0.000000 37 H 2.332177 0.000000 38 H 4.731563 2.467812 0.000000 39 H 6.295471 4.960007 4.299971 0.000000 40 H 4.745915 4.296817 4.960504 2.483328 0.000000 41 H 8.201454 8.747054 10.021633 7.306493 5.430426 42 H 11.083513 12.177678 13.846465 11.550813 9.485176 43 H 9.693782 11.089182 13.060135 11.512458 9.211580 44 H 5.998547 7.016745 8.976120 8.272738 6.091873 45 H 4.750786 5.400636 7.237232 6.649020 4.585473 46 H 5.826176 6.875099 8.439800 6.316492 3.971133 47 H 5.438081 7.020897 8.906520 7.506467 5.104405 48 H 6.734708 8.116835 9.916683 8.029310 5.640422 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423364 5.904956 4.471787 0.000000 45 H 4.544517 7.153828 6.047065 1.775767 0.000000 46 H 3.529419 6.472051 6.104738 4.763949 4.384947 47 H 4.925285 6.947082 6.033105 4.946526 4.831941 48 H 3.566808 5.209939 4.607556 4.432713 4.734040 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344525 0.0740575 0.0661409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9082000130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8538525953 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000550 0.000215 -0.000325 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156623 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004343 -0.000000050 -0.000030383 2 9 0.000001612 -0.000000064 -0.000004759 3 9 0.000007181 -0.000000369 -0.000003936 4 8 0.000001242 0.000001561 -0.000015275 5 7 -0.000001174 0.000012694 0.000008330 6 7 0.000000478 0.000000505 -0.000006863 7 7 0.000005935 0.000003415 0.000000575 8 7 -0.000005787 0.000011836 0.000003822 9 7 0.035471725 -0.020844060 0.031752087 10 6 -0.000003140 0.000000754 -0.000001174 11 6 -0.000002417 -0.000006794 0.000001621 12 6 -0.000006648 -0.000009962 0.000001463 13 6 -0.000001705 -0.000016820 0.000000056 14 6 0.000000612 -0.000011382 -0.000002377 15 6 -0.000003713 0.000002988 -0.000002189 16 6 -0.000022839 0.000014249 0.000001781 17 6 0.000030418 -0.000000677 -0.000003114 18 6 -0.000042607 0.000003111 -0.000009213 19 6 -0.034515426 0.020286867 -0.030897881 20 6 0.000092515 -0.000048375 0.000084497 21 6 -0.000080919 0.000048586 -0.000153184 22 6 0.000460650 -0.000214288 -0.000206730 23 6 -0.001132384 0.000664336 -0.001017327 24 6 -0.000086565 -0.000007181 0.000546494 25 6 -0.000142009 0.000083075 -0.000051630 26 6 0.000011023 0.000017692 0.000009217 27 6 -0.000005432 -0.000007839 -0.000004866 28 6 -0.000006200 0.000001957 0.000004055 29 6 0.000001569 -0.000001210 -0.000000959 30 6 -0.000000749 -0.000000321 -0.000000151 31 6 -0.000000136 0.000002871 0.000002406 32 1 -0.000001099 0.000001359 0.000001281 33 1 -0.000001898 0.000002160 0.000002478 34 1 -0.000004001 -0.000001598 0.000016375 35 1 0.000005382 0.000004730 -0.000001146 36 1 0.000003014 -0.000001484 -0.000003995 37 1 -0.000014202 0.000005503 -0.000014310 38 1 -0.000011715 0.000001356 0.000018113 39 1 0.000014856 -0.000003730 -0.000013670 40 1 -0.000015101 0.000005636 -0.000006593 41 1 0.000000426 0.000001453 0.000002188 42 1 0.000001012 0.000000848 0.000000100 43 1 0.000000378 0.000000143 -0.000000241 44 1 -0.000000726 -0.000001649 -0.000001338 45 1 -0.000000852 -0.000000447 -0.000001049 46 1 0.000000495 -0.000000801 0.000001347 47 1 0.000000830 0.000001032 -0.000000138 48 1 0.000002438 -0.000001616 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.035471725 RMS 0.006044923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970431 RMS 0.003224503 Search for a local minimum. Step number 106 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313754 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86071 -0.00001 0.00000 -0.00001 -0.00001 1.86071 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A25 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A26 1.93040 0.00000 0.00000 0.00000 0.00000 1.93040 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 -0.00001 0.00000 -0.00001 -0.00001 1.91475 A29 1.89029 0.00000 0.00000 0.00000 0.00000 1.89029 A30 1.91565 0.00001 0.00000 0.00000 0.00000 1.91566 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91168 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11215 -0.00001 0.00000 -0.00001 -0.00001 2.11215 A44 2.24373 -0.00001 0.00000 -0.00001 -0.00001 2.24372 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20935 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07664 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08018 0.00003 0.00000 0.00003 0.00003 2.08022 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09781 0.00003 0.00000 0.00003 0.00003 2.09784 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D2 -3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10423 D5 1.19118 -0.00000 0.00000 -0.00000 -0.00000 1.19118 D6 -0.92687 -0.00000 0.00000 -0.00000 -0.00000 -0.92687 D7 -3.03043 -0.00000 0.00000 -0.00000 -0.00000 -3.03043 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04836 -0.00000 0.00000 -0.00000 -0.00000 3.04836 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12934 0.00000 0.00000 0.00000 0.00000 3.12934 D12 -3.03855 0.00000 0.00000 0.00000 0.00000 -3.03854 D13 0.10589 0.00000 0.00000 0.00000 0.00000 0.10589 D14 -1.58824 0.00000 0.00000 0.00000 0.00000 -1.58824 D15 2.55474 0.00000 0.00000 0.00000 0.00000 2.55474 D16 0.50249 0.00000 0.00000 0.00000 0.00000 0.50249 D17 1.42444 0.00000 0.00000 0.00000 0.00000 1.42444 D18 -0.71576 0.00000 0.00000 0.00000 0.00000 -0.71576 D19 -2.76802 0.00000 0.00000 0.00000 0.00000 -2.76802 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D30 0.88133 0.00001 0.00000 0.00001 0.00001 0.88134 D31 3.00777 0.00000 0.00000 0.00000 0.00000 3.00778 D32 -1.16140 0.00001 0.00000 0.00000 0.00000 -1.16140 D33 3.01128 0.00000 0.00000 0.00000 0.00000 3.01129 D34 -1.14546 -0.00000 0.00000 -0.00000 -0.00000 -1.14546 D35 0.96854 0.00000 0.00000 0.00000 0.00000 0.96855 D36 -1.17277 0.00000 0.00000 0.00000 0.00000 -1.17277 D37 0.95367 -0.00000 0.00000 -0.00000 -0.00000 0.95367 D38 3.06768 0.00000 0.00000 0.00000 0.00000 3.06768 D39 -1.02035 -0.00000 0.00000 -0.00000 -0.00000 -1.02035 D40 1.09904 0.00000 0.00000 0.00000 0.00000 1.09904 D41 -3.11888 0.00000 0.00000 0.00000 0.00000 -3.11888 D42 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D43 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02292 D44 1.04234 0.00000 0.00000 0.00000 0.00000 1.04234 D45 1.04588 0.00000 0.00000 0.00000 0.00000 1.04589 D46 -3.11790 0.00000 0.00000 0.00000 0.00000 -3.11790 D47 -1.05264 0.00000 0.00000 0.00000 0.00000 -1.05264 D48 -0.04955 0.00001 0.00000 0.00001 0.00001 -0.04954 D49 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D50 2.02659 0.00001 0.00000 0.00001 0.00001 2.02660 D51 -1.06791 0.00000 0.00000 0.00000 0.00000 -1.06790 D52 -2.15216 0.00001 0.00000 0.00001 0.00001 -2.15215 D53 1.03653 0.00000 0.00000 0.00000 0.00000 1.03653 D54 0.99797 -0.00000 0.00000 -0.00000 -0.00000 0.99796 D55 3.09721 -0.00000 0.00000 -0.00000 -0.00000 3.09721 D56 -1.08703 -0.00000 0.00000 -0.00000 -0.00000 -1.08703 D57 -1.12090 0.00001 0.00000 0.00001 0.00001 -1.12090 D58 0.97834 0.00000 0.00000 0.00000 0.00000 0.97835 D59 3.07729 0.00000 0.00000 0.00000 0.00000 3.07729 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 -0.00000 0.00000 -0.00000 -0.00000 -1.10021 D62 0.99874 -0.00000 0.00000 -0.00000 -0.00000 0.99874 D63 2.33476 0.00001 0.00000 0.00001 0.00001 2.33477 D64 -0.80391 0.00001 0.00000 0.00001 0.00001 -0.80390 D65 -1.81676 0.00001 0.00000 0.00001 0.00001 -1.81675 D66 1.32775 0.00001 0.00000 0.00001 0.00001 1.32776 D67 0.27221 0.00001 0.00000 0.00001 0.00001 0.27222 D68 -2.86646 0.00001 0.00000 0.00001 0.00001 -2.86645 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D71 3.09558 0.00000 0.00000 0.00000 0.00000 3.09559 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84533 0.00001 0.00000 0.00001 0.00001 2.84533 D74 -0.29577 0.00001 0.00000 0.00001 0.00001 -0.29577 D75 -0.31124 0.00001 0.00000 0.00001 0.00001 -0.31123 D76 2.83085 0.00001 0.00000 0.00001 0.00001 2.83085 D77 3.12838 0.00000 0.00000 0.00000 0.00000 3.12838 D78 -0.03725 0.00000 0.00000 0.00000 0.00000 -0.03725 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10385 0.00000 0.00000 0.00000 0.00000 3.10385 D81 -3.13176 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D82 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D83 0.01031 -0.00000 0.00000 -0.00000 -0.00000 0.01031 D84 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01088 -0.00000 0.00000 -0.00000 -0.00000 0.01088 D92 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09770 -0.00000 0.00000 -0.00000 -0.00000 -3.09770 D102 0.02915 -0.00000 0.00000 -0.00000 -0.00000 0.02915 D103 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03515 0.00000 0.00000 0.00000 0.00000 -0.03515 D106 3.09481 0.00000 0.00000 0.00000 0.00000 3.09481 D107 -3.13094 -0.00000 0.00000 -0.00000 -0.00000 -3.13094 D108 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00228 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13155 0.00000 0.00000 0.00000 0.00000 3.13155 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00994 0.00000 0.00000 0.00000 0.00000 -0.00994 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.019287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997344 7.964257 6.677237 2 9 0 -2.064382 10.762830 2.811038 3 9 0 2.430116 9.545038 0.020586 4 8 0 1.047348 8.400445 4.456799 5 7 0 1.087403 11.117513 5.117169 6 7 0 2.049622 10.817226 6.013227 7 7 0 2.793703 12.358289 4.529108 8 7 0 -0.522550 7.364601 6.468669 9 7 0 3.815845 4.328437 11.957893 10 6 0 3.046533 11.589285 5.619324 11 6 0 1.552220 12.026727 4.237015 12 6 0 -0.157344 10.397143 5.118507 13 6 0 -0.093941 9.162305 4.175718 14 6 0 -1.385902 8.298847 4.349952 15 6 0 -1.353042 7.072490 3.430976 16 6 0 -1.511507 7.858421 5.779846 17 6 0 -2.202358 7.297745 8.044856 18 6 0 -0.884927 7.048013 7.757392 19 6 0 3.018255 4.797310 11.243735 20 6 0 0.116168 6.480698 8.667206 21 6 0 -0.084406 6.467643 10.054680 22 6 0 0.861998 5.914720 10.902578 23 6 0 2.039043 5.368462 10.371566 24 6 0 2.254814 5.387394 8.987220 25 6 0 1.299868 5.939415 8.146944 26 6 0 0.035800 9.647396 2.740938 27 6 0 1.181201 9.353340 2.001996 28 6 0 1.318638 9.842109 0.710222 29 6 0 0.345175 10.629950 0.110750 30 6 0 -0.802638 10.931000 0.837989 31 6 0 -0.936847 10.439094 2.127012 32 1 0 3.991455 11.602414 6.144471 33 1 0 0.956794 12.408580 3.419618 34 1 0 0.910618 8.008723 5.338982 35 1 0 -2.250729 8.920190 4.099830 36 1 0 -2.740405 7.103067 8.961774 37 1 0 -0.979014 6.913891 10.478706 38 1 0 0.705720 5.909649 11.976564 39 1 0 3.169329 4.966974 8.581198 40 1 0 1.458879 5.951738 7.073946 41 1 0 1.964204 8.754081 2.449952 42 1 0 0.489891 10.996612 -0.899756 43 1 0 -1.596036 11.542115 0.420390 44 1 0 -0.967575 11.065725 4.822104 45 1 0 -0.326079 10.072601 6.147069 46 1 0 -0.459456 6.479588 3.637056 47 1 0 -2.236057 6.446889 3.587038 48 1 0 -1.327460 7.382034 2.382866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863118 0.000000 3 F 8.733109 5.428642 0.000000 4 O 4.634668 4.239370 4.785616 0.000000 5 N 5.390918 3.921452 5.500065 2.796454 0.000000 6 N 5.835427 5.213636 6.137995 3.044314 1.348687 7 N 7.580119 5.394279 5.326663 4.326605 2.190160 8 N 2.554935 5.225272 7.419591 2.754120 4.301495 9 N 9.355430 12.635008 13.100858 8.972861 10.016560 10 C 7.126603 5.889902 5.992060 3.939150 2.076757 11 C 6.569390 4.087867 4.970690 3.667850 1.348108 12 C 4.051442 3.015781 5.780123 2.424034 1.438169 13 C 4.015305 2.882129 4.876727 1.400706 2.470778 14 C 2.850430 2.983253 5.904100 2.437714 3.827629 15 C 3.746624 3.809060 5.661849 2.928763 5.016098 16 C 1.739030 4.189878 7.179843 2.931208 4.220800 17 C 1.716573 6.278431 9.534099 4.964946 5.829624 18 C 2.543334 6.297412 8.779682 4.056683 5.236573 19 C 8.189621 11.512210 12.200242 7.932815 9.011546 20 C 3.981819 7.575364 9.460897 4.720175 5.919976 21 C 4.704486 8.650970 10.792415 6.029334 6.882837 22 C 6.078538 9.876278 11.578253 6.910951 7.784010 23 C 6.763979 10.153762 11.168685 6.720182 7.846394 24 C 6.289786 9.257212 9.885204 5.573254 7.012447 25 C 4.972531 7.940743 8.961901 4.442703 6.003115 26 C 5.246654 2.379048 3.625402 2.349957 2.985563 27 C 6.422435 3.629740 2.350005 2.636661 3.581258 28 C 7.599954 4.087294 1.341355 4.023535 4.593616 29 C 7.835631 3.621489 2.352051 4.934763 5.084570 30 C 6.907613 2.348021 3.611058 4.787687 4.681712 31 C 5.574497 1.357952 4.070971 3.677095 3.674082 32 H 7.897046 6.963464 6.646243 4.665683 3.118332 33 H 6.782278 3.493761 4.682304 4.141146 2.136724 34 H 4.130990 4.777680 5.740599 0.974878 3.121703 35 H 2.848556 2.256331 6.240271 3.357808 4.123873 36 H 2.454949 7.189049 10.613310 6.027028 6.748991 37 H 4.430360 8.647860 11.310056 6.525286 7.119452 38 H 6.783581 10.734696 12.614873 7.928912 8.620837 39 H 7.115942 9.709708 9.735974 5.770806 7.359555 40 H 4.905664 7.330236 7.975274 3.607629 5.536444 41 H 6.565876 4.516078 2.597018 2.234529 3.669964 42 H 8.875066 4.510981 2.592020 5.978588 6.047728 43 H 7.342539 2.557701 4.511991 5.757619 5.425944 44 H 4.144947 2.310653 6.075473 3.361113 2.076700 45 H 3.444104 3.824554 6.738600 2.745800 2.037269 46 H 4.229399 4.648038 5.552069 2.575292 5.108215 47 H 3.525803 4.388506 6.640126 3.918369 5.933078 48 H 4.644256 3.486569 4.937442 3.313318 5.221282 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329447 6.300504 0.000000 9 N 8.975689 10.986817 7.627027 0.000000 10 C 1.321010 1.357888 5.595329 9.668983 0.000000 11 C 2.205727 1.317775 5.569594 11.135513 2.082091 12 C 2.418200 3.591958 3.339555 9.969585 3.454974 13 C 3.272623 4.321769 2.945008 9.960671 4.223365 14 C 4.572914 5.829259 2.471266 10.035093 5.664342 15 C 5.680598 6.807427 3.162693 10.341931 6.674322 16 C 4.635798 6.352006 1.302448 8.888742 5.892439 17 C 5.881632 7.932857 2.304471 7.768360 7.200791 18 C 5.085337 7.221715 1.375627 6.865680 6.375803 19 C 8.033420 10.114595 6.475302 1.168766 8.818487 20 C 5.439422 7.670666 2.454141 5.398932 6.631311 21 C 6.309222 8.574099 3.722362 4.838427 7.463671 22 C 7.025010 9.266725 4.866073 3.514996 8.055163 23 C 6.977411 9.141199 5.077296 2.599060 7.892876 24 C 6.194337 8.292077 4.238655 3.518964 7.101619 25 C 5.376609 7.518127 2.858141 4.842388 6.431232 26 C 4.016448 4.260577 4.406687 11.293022 4.595710 27 C 4.357418 4.244546 5.177743 11.459097 4.643703 28 C 5.441236 4.805296 6.533585 12.772891 5.489766 29 C 6.146499 5.338945 7.199903 13.860355 6.209835 30 C 5.910281 5.347447 6.670999 13.732317 6.173381 31 C 4.915755 4.834291 5.336117 12.512971 5.420931 32 H 2.098681 2.148337 6.200033 9.313295 1.081124 33 H 3.233185 2.146563 6.076751 12.098142 3.142763 34 H 3.104774 4.808391 1.935216 8.111402 4.178654 35 H 5.074726 6.119730 3.319316 10.937855 6.123227 36 H 6.740420 8.825658 3.347066 7.723970 8.049024 37 H 6.659516 8.903515 4.061021 5.644753 7.853530 38 H 7.839118 10.070216 5.827730 3.489048 8.840372 39 H 6.486422 8.437539 4.882762 3.496825 7.255535 40 H 5.014686 7.021528 2.507709 5.660683 6.034775 41 H 4.118348 4.242790 4.925921 10.649688 4.388022 42 H 7.089024 6.052625 8.277091 14.860877 7.027523 43 H 6.715364 6.067743 7.428707 14.643756 6.970265 44 H 3.253307 3.987955 4.075236 10.917493 4.125863 45 H 2.493257 4.192279 2.734098 9.160602 3.735419 46 H 5.545878 6.777752 2.967366 9.599061 6.506178 47 H 6.584320 7.818607 3.475931 10.544409 7.647233 48 H 6.031977 6.808337 4.164369 11.289782 6.878040 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304318 1.554894 0.000000 14 C 4.747885 2.550074 1.563676 0.000000 15 C 5.799545 3.915453 2.550942 1.532824 0.000000 16 C 5.398289 2.952327 2.506558 1.501448 2.481933 17 C 7.138613 4.727777 4.784584 3.914220 4.696804 18 C 6.566608 4.325478 4.233708 3.664179 4.351736 19 C 10.173881 8.885998 8.871066 8.898404 9.237093 20 C 7.242049 5.292127 5.235325 4.919406 5.470548 21 C 8.211406 6.309683 6.467109 6.131160 6.771170 22 C 9.069882 7.388278 7.530689 7.326255 7.878557 23 C 9.066544 7.596471 7.571750 7.521784 7.910862 24 C 8.193829 6.773701 6.551118 6.575380 6.835789 25 C 7.239241 5.582673 5.300978 5.215116 5.528304 26 C 3.193587 2.500452 1.520112 2.535498 3.005858 27 C 3.504278 3.548783 2.527359 3.635227 3.696843 28 C 4.155164 4.681833 3.803573 4.789972 4.712873 29 C 4.520399 5.038289 4.344050 5.138240 5.153967 30 C 4.277775 4.361679 3.843302 4.427450 4.681307 31 C 3.628794 3.091670 2.556927 3.118296 3.634221 32 H 3.125427 4.440474 5.149813 6.561236 7.513116 33 H 1.080963 2.858917 3.494858 4.821167 5.814579 34 H 4.215489 2.625586 1.921737 2.517212 3.105025 35 H 4.912414 2.757055 2.171662 1.093871 2.160372 36 H 8.061787 5.682767 5.843849 4.953127 5.702231 37 H 8.456178 6.445147 6.750288 6.296450 7.059430 38 H 9.901305 8.241082 8.489549 8.261257 8.866667 39 H 8.445537 7.248705 6.903477 7.053719 7.170065 40 H 6.705400 5.118354 4.595511 4.584959 4.736477 41 H 3.751471 3.784415 2.716776 3.878202 3.846334 42 H 5.345661 6.082578 5.428257 6.193220 6.127836 43 H 4.971217 5.045107 4.692790 5.099452 5.394463 44 H 2.759570 1.091482 2.191817 2.837876 4.246146 45 H 3.315859 1.091668 2.183747 2.738441 4.175222 46 H 5.931067 4.199191 2.760567 2.162459 1.092016 47 H 6.775552 4.719210 3.508374 2.175901 1.093364 48 H 5.770928 4.236010 2.811628 2.171034 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433496 0.000000 18 C 2.227117 1.371359 0.000000 19 C 7.729374 6.613607 5.696936 0.000000 20 C 3.589469 2.535832 1.466901 4.230178 0.000000 21 C 4.716470 3.035488 2.501039 3.718920 1.401958 22 C 5.971087 4.412438 3.772041 2.452435 2.423527 23 C 6.315869 5.208185 4.266661 1.430297 2.799886 24 C 5.529773 4.940028 3.758737 2.454160 2.423124 25 C 4.146031 3.757802 2.480740 3.721205 1.401716 26 C 3.850916 6.217858 5.724451 10.233080 6.719753 27 C 4.874177 7.224271 6.535136 10.466227 7.335624 28 C 6.135619 8.524556 7.894636 11.802271 8.721159 29 C 6.577788 8.974607 8.533145 12.849452 9.512186 30 C 5.862183 8.191379 7.934892 12.668896 9.052405 31 C 4.509246 6.818392 6.572922 11.427475 7.716986 32 H 6.665810 7.778494 6.864633 8.559150 6.900291 33 H 5.689211 7.582460 7.137499 11.108458 7.961382 34 H 2.466504 4.185435 3.161590 7.044247 3.747410 35 H 2.120438 4.265899 4.329922 9.787528 5.693351 36 H 3.493625 1.080802 2.212774 6.609540 2.938388 37 H 4.822341 2.750916 2.726241 4.587302 2.160697 38 H 6.863900 5.083508 4.650532 2.668736 3.409622 39 H 6.173999 5.880066 4.631023 2.672211 3.408893 40 H 3.759432 4.019833 2.676256 4.599075 2.149686 41 H 4.896015 7.126297 6.260762 9.700396 6.872973 42 H 7.646627 10.046686 9.613936 13.866807 10.585835 43 H 6.503885 8.747273 8.633321 13.562038 9.826472 44 H 3.391155 5.109647 4.976420 9.819227 6.081265 45 H 2.538244 3.849915 3.471827 8.061592 4.410038 46 H 2.756727 4.809967 4.181064 8.531476 5.062978 47 H 2.706621 4.538417 4.424788 9.431538 5.598411 48 H 3.435155 5.729806 5.403048 10.202011 6.510713 21 22 23 24 25 21 C 0.000000 22 C 1.385761 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788971 2.426233 1.401189 0.000000 25 C 2.415512 2.790315 2.412739 1.386619 0.000000 26 C 7.975971 9.012649 8.974896 7.879573 6.676219 27 C 8.647238 9.547060 9.309396 8.103994 7.030602 28 C 10.033666 10.932384 10.671180 9.446142 8.398584 29 C 10.788471 11.788302 11.654905 10.484409 9.353769 30 C 10.265711 11.367939 11.397635 10.319378 9.097104 31 C 8.907694 10.035754 10.126199 9.097737 7.841530 32 H 7.633364 8.048785 7.780900 7.051498 6.582105 33 H 8.966765 9.908273 9.953095 9.054286 8.019689 34 H 5.059922 5.944814 5.794068 4.689122 3.509730 35 H 6.794718 8.062214 8.387585 7.527758 6.153934 36 H 2.941520 4.261008 5.276314 5.281704 4.282738 37 H 1.085937 2.137132 3.392417 3.874580 3.402943 38 H 2.151579 1.085309 2.155609 3.407143 3.875550 39 H 3.874267 3.407463 2.155031 1.085331 2.151535 40 H 3.395977 3.875056 3.398691 2.147699 1.084786 41 H 8.201006 8.984638 8.615103 7.359002 6.389007 42 H 11.867647 12.855316 12.693252 11.503502 10.395869 43 H 10.993400 12.148488 12.261880 11.229435 9.973774 44 H 7.021553 8.176329 8.502652 7.744381 6.517279 45 H 5.321988 6.427625 6.750489 6.056288 4.870979 46 H 6.428585 7.406289 7.268475 6.097901 4.870944 47 H 6.816188 7.962302 8.091310 7.102986 5.792498 48 H 7.825473 8.918084 8.899839 7.773594 6.496814 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729632 2.396940 1.386205 32 H 5.572552 5.487801 6.306638 7.116659 7.182818 33 H 2.988808 3.375574 3.749471 3.806076 3.455960 34 H 3.193805 3.607864 4.995318 5.875796 5.633284 35 H 2.757469 4.045574 5.007969 5.057150 4.096332 36 H 7.271845 8.299472 9.595118 10.015006 9.187160 37 H 8.268915 9.081412 10.453561 11.093110 10.445655 38 H 9.985807 10.563006 11.948656 12.775320 12.310848 39 H 8.113815 8.153451 9.441625 10.573252 10.550044 40 H 5.870094 6.113320 7.460003 8.462394 8.294256 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711028 3.937323 4.861232 4.910201 3.989803 45 H 3.451592 4.468876 5.684850 6.099047 5.399101 46 H 3.329162 3.691020 4.799430 5.505250 5.269500 47 H 4.015030 4.757884 5.695563 6.020411 5.451533 48 H 2.668063 3.213174 3.981399 4.302230 3.906053 31 32 33 34 35 31 C 0.000000 32 H 6.463857 0.000000 33 H 3.022512 4.157390 0.000000 34 H 4.431318 4.801560 4.800503 0.000000 35 H 2.815203 7.095050 4.787458 3.515734 0.000000 36 H 7.816385 8.573171 8.516645 5.222529 5.213465 37 H 9.065298 8.091564 9.152578 5.584454 6.806802 38 H 10.964834 8.787317 10.748045 6.964596 8.935709 39 H 9.405387 7.116361 9.322807 4.986580 8.067689 40 H 7.095634 6.261629 7.436196 2.746248 5.605200 41 H 3.370408 5.086473 3.912862 3.164190 4.529388 42 H 3.392304 7.889808 4.568221 6.930104 6.067815 43 H 2.136293 7.999299 4.032750 6.554443 4.565238 44 H 2.767152 5.160297 2.733756 3.624919 2.602207 45 H 4.082672 4.580549 3.813338 2.538113 3.037024 46 H 4.264484 7.234714 6.099671 2.666816 3.062574 47 H 4.444921 8.479492 6.764915 3.925582 2.525943 48 H 3.092516 7.762225 5.617725 3.760366 2.483207 36 37 38 39 40 36 H 0.000000 37 H 2.332245 0.000000 38 H 4.731700 2.467876 0.000000 39 H 6.295450 4.959816 4.299595 0.000000 40 H 4.745887 4.296679 4.960311 2.483386 0.000000 41 H 8.201404 8.746984 10.021523 7.306620 5.430452 42 H 11.083513 12.177671 13.846421 11.550949 9.485231 43 H 9.693811 11.089225 13.060166 11.512601 9.211658 44 H 5.998538 7.016766 8.976154 8.272819 6.091908 45 H 4.750754 5.400635 7.237250 6.649082 4.585487 46 H 5.826155 6.875081 8.439778 6.316694 3.971253 47 H 5.438081 7.020921 8.906560 7.506662 5.104533 48 H 6.734706 8.116846 9.916692 8.029505 5.640537 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423362 5.904969 4.471800 0.000000 45 H 4.544509 7.153834 6.047075 1.775766 0.000000 46 H 3.529400 6.472050 6.104748 4.763946 4.384940 47 H 4.925271 6.947092 6.033127 4.946521 4.831931 48 H 3.566801 5.209947 4.607573 4.432717 4.734040 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343059 0.0740035 0.0660882 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0220641336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9676976691 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000244 0.000363 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245579 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003100 -0.000015782 0.000002703 2 9 -0.000001243 -0.000001945 0.000000207 3 9 -0.000000691 0.000001295 0.000001788 4 8 -0.000003364 -0.000008787 -0.000001074 5 7 -0.000008187 0.000010115 0.000007263 6 7 0.000001618 -0.000004257 -0.000001944 7 7 -0.000002581 -0.000000673 0.000000270 8 7 0.000002026 -0.000001040 -0.000000548 9 7 -0.009854714 0.005792384 -0.008821552 10 6 -0.000000270 0.000000285 0.000001156 11 6 0.000001302 -0.000001159 -0.000002555 12 6 -0.000000382 -0.000006031 -0.000000383 13 6 0.000002918 -0.000007370 -0.000002280 14 6 -0.000000963 -0.000007798 -0.000004979 15 6 -0.000005568 -0.000002628 0.000000943 16 6 0.000008983 0.000005724 0.000002283 17 6 -0.000004882 0.000011650 0.000004007 18 6 0.000010614 -0.000009774 -0.000001366 19 6 0.009588697 -0.005635211 0.008585576 20 6 -0.000026351 0.000014887 -0.000022669 21 6 0.000017425 -0.000023570 0.000041022 22 6 -0.000127916 0.000061394 0.000057549 23 6 0.000314120 -0.000185148 0.000282903 24 6 0.000024216 0.000002436 -0.000151485 25 6 0.000045300 -0.000010810 0.000015587 26 6 0.000007741 0.000017047 0.000005938 27 6 -0.000004093 -0.000009733 -0.000003252 28 6 0.000002504 -0.000000047 -0.000000817 29 6 -0.000000334 -0.000000599 -0.000000160 30 6 0.000000311 -0.000000783 -0.000000473 31 6 0.000002470 0.000002625 0.000000573 32 1 -0.000001333 0.000001328 0.000001363 33 1 -0.000001730 0.000002782 0.000002229 34 1 0.000005085 0.000009152 -0.000000199 35 1 0.000004826 0.000006148 -0.000000953 36 1 -0.000001626 -0.000000075 -0.000000006 37 1 0.000001900 -0.000005025 0.000003610 38 1 0.000001358 -0.000002360 -0.000005299 39 1 -0.000003383 0.000002595 0.000004371 40 1 0.000004021 -0.000003406 0.000001929 41 1 0.000001449 0.000001842 0.000000522 42 1 0.000001001 0.000000789 0.000000415 43 1 0.000000560 0.000000087 -0.000000091 44 1 -0.000001439 -0.000002033 -0.000001751 45 1 0.000000330 0.000002537 0.000001172 46 1 0.000000654 -0.000000660 0.000000129 47 1 0.000000562 -0.000000413 -0.000002050 48 1 0.000002161 0.000000020 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854714 RMS 0.001679464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438951 RMS 0.000895867 Search for a local minimum. Step number 107 out of a maximum of 288 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 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313946 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95493 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64825 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86071 0.00000 0.00000 0.00000 0.00000 1.86071 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91482 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A26 1.93040 -0.00000 0.00000 -0.00001 -0.00001 1.93039 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91475 0.00000 0.00000 0.00001 0.00001 1.91476 A29 1.89029 -0.00000 0.00000 -0.00001 -0.00001 1.89029 A30 1.91566 -0.00000 0.00000 -0.00001 -0.00001 1.91565 A31 1.91168 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11215 0.00000 0.00000 0.00000 0.00000 2.11215 A44 2.24372 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07664 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08022 -0.00001 0.00000 -0.00003 -0.00003 2.08018 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10645 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D2 -3.13980 -0.00000 0.00000 -0.00001 -0.00001 -3.13981 D3 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D4 -3.10423 -0.00000 0.00000 -0.00000 -0.00000 -3.10424 D5 1.19118 -0.00001 0.00000 -0.00002 -0.00002 1.19116 D6 -0.92687 -0.00001 0.00000 -0.00002 -0.00002 -0.92689 D7 -3.03043 -0.00000 0.00000 -0.00001 -0.00001 -3.03045 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04836 -0.00000 0.00000 -0.00001 -0.00001 3.04835 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12934 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D13 0.10589 0.00000 0.00000 0.00001 0.00001 0.10591 D14 -1.58824 0.00000 0.00000 0.00002 0.00002 -1.58822 D15 2.55474 0.00000 0.00000 0.00001 0.00001 2.55476 D16 0.50249 0.00000 0.00000 0.00002 0.00002 0.50250 D17 1.42444 0.00000 0.00000 0.00000 0.00000 1.42445 D18 -0.71576 0.00000 0.00000 0.00000 0.00000 -0.71576 D19 -2.76802 0.00000 0.00000 0.00000 0.00000 -2.76801 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13183 0.00000 0.00000 0.00001 0.00001 3.13184 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14074 0.00000 0.00000 0.00001 0.00001 -3.14074 D30 0.88134 0.00000 0.00000 0.00000 0.00000 0.88134 D31 3.00778 0.00000 0.00000 0.00001 0.00001 3.00778 D32 -1.16140 0.00000 0.00000 0.00000 0.00000 -1.16140 D33 3.01129 0.00000 0.00000 0.00000 0.00000 3.01129 D34 -1.14546 0.00000 0.00000 0.00001 0.00001 -1.14546 D35 0.96855 0.00000 0.00000 0.00000 0.00000 0.96855 D36 -1.17277 0.00000 0.00000 0.00000 0.00000 -1.17276 D37 0.95367 0.00000 0.00000 0.00001 0.00001 0.95368 D38 3.06768 0.00000 0.00000 0.00000 0.00000 3.06768 D39 -1.02035 0.00000 0.00000 0.00001 0.00001 -1.02034 D40 1.09904 0.00000 0.00000 0.00001 0.00001 1.09905 D41 -3.11888 0.00000 0.00000 0.00001 0.00001 -3.11887 D42 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 D43 -1.02292 0.00000 0.00000 0.00001 0.00001 -1.02292 D44 1.04234 0.00000 0.00000 0.00001 0.00001 1.04235 D45 1.04589 0.00000 0.00000 0.00001 0.00001 1.04589 D46 -3.11790 0.00000 0.00000 0.00000 0.00000 -3.11790 D47 -1.05264 0.00000 0.00000 0.00001 0.00001 -1.05263 D48 -0.04954 0.00001 0.00000 0.00002 0.00002 -0.04952 D49 3.13914 0.00000 0.00000 0.00001 0.00001 3.13915 D50 2.02660 0.00001 0.00000 0.00002 0.00002 2.02662 D51 -1.06790 0.00000 0.00000 0.00001 0.00001 -1.06790 D52 -2.15215 0.00001 0.00000 0.00002 0.00002 -2.15213 D53 1.03653 0.00000 0.00000 0.00001 0.00001 1.03654 D54 0.99796 0.00000 0.00000 0.00001 0.00001 0.99797 D55 3.09721 0.00000 0.00000 0.00001 0.00001 3.09722 D56 -1.08703 0.00000 0.00000 0.00001 0.00001 -1.08702 D57 -1.12090 -0.00000 0.00000 -0.00000 -0.00000 -1.12090 D58 0.97835 -0.00000 0.00000 -0.00000 -0.00000 0.97834 D59 3.07729 -0.00000 0.00000 -0.00000 -0.00000 3.07729 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 0.00000 0.00000 0.00000 0.00000 -1.10021 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33477 0.00001 0.00000 0.00004 0.00004 2.33481 D64 -0.80390 0.00001 0.00000 0.00002 0.00002 -0.80387 D65 -1.81675 0.00001 0.00000 0.00004 0.00004 -1.81671 D66 1.32776 0.00001 0.00000 0.00003 0.00003 1.32779 D67 0.27222 0.00001 0.00000 0.00004 0.00004 0.27226 D68 -2.86645 0.00001 0.00000 0.00002 0.00002 -2.86642 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D71 3.09559 0.00000 0.00000 0.00000 0.00000 3.09559 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84533 0.00001 0.00000 0.00004 0.00004 2.84537 D74 -0.29577 0.00001 0.00000 0.00004 0.00004 -0.29572 D75 -0.31123 0.00001 0.00000 0.00005 0.00005 -0.31119 D76 2.83085 0.00001 0.00000 0.00005 0.00005 2.83090 D77 3.12838 0.00000 0.00000 0.00000 0.00000 3.12839 D78 -0.03725 0.00000 0.00000 0.00001 0.00001 -0.03724 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10385 0.00000 0.00000 0.00000 0.00000 3.10386 D81 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13177 D82 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00343 D83 0.01031 -0.00000 0.00000 -0.00000 -0.00000 0.01031 D84 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11071 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D91 0.01088 -0.00000 0.00000 -0.00000 -0.00000 0.01088 D92 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D93 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09770 -0.00000 0.00000 -0.00001 -0.00001 -3.09771 D102 0.02915 -0.00000 0.00000 -0.00001 -0.00001 0.02914 D103 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03515 0.00000 0.00000 0.00001 0.00001 -0.03514 D106 3.09481 0.00000 0.00000 0.00001 0.00001 3.09482 D107 -3.13094 -0.00000 0.00000 -0.00001 -0.00001 -3.13095 D108 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00228 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13155 0.00000 0.00000 0.00001 0.00001 3.13155 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00994 0.00000 0.00000 0.00000 0.00000 -0.00993 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033001 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.148525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996813 7.963751 6.677828 2 9 0 -2.064285 10.762488 2.811672 3 9 0 2.429967 9.544935 0.020724 4 8 0 1.047728 8.400252 4.457083 5 7 0 1.087681 11.117309 5.117488 6 7 0 2.050005 10.817046 6.013444 7 7 0 2.793857 12.358183 4.529286 8 7 0 -0.521976 7.364303 6.469101 9 7 0 3.798381 4.339346 11.941412 10 6 0 3.046837 11.589166 5.619459 11 6 0 1.552364 12.026568 4.237308 12 6 0 -0.157021 10.396868 5.118932 13 6 0 -0.093633 9.162049 4.176117 14 6 0 -1.385534 8.298514 4.350451 15 6 0 -1.352682 7.072167 3.431459 16 6 0 -1.511006 7.858056 5.780347 17 6 0 -2.201713 7.297284 8.045385 18 6 0 -0.884271 7.047666 7.757832 19 6 0 3.018777 4.797551 11.243464 20 6 0 0.116898 6.480432 8.667563 21 6 0 -0.083682 6.467316 10.055111 22 6 0 0.862710 5.914514 10.902974 23 6 0 2.039955 5.368345 10.371791 24 6 0 2.255727 5.387352 8.987241 25 6 0 1.300681 5.939292 8.147149 26 6 0 0.035945 9.647164 2.741332 27 6 0 1.181279 9.353164 2.002265 28 6 0 1.318553 9.841949 0.710480 29 6 0 0.344989 10.629750 0.111119 30 6 0 -0.802761 10.930741 0.838484 31 6 0 -0.936806 10.438818 2.127518 32 1 0 3.991811 11.602330 6.144511 33 1 0 0.956836 12.408413 3.419981 34 1 0 0.911112 8.008525 5.339272 35 1 0 -2.250414 8.919815 4.100406 36 1 0 -2.739697 7.102550 8.962331 37 1 0 -0.978335 6.913447 10.479155 38 1 0 0.706460 5.909382 11.976955 39 1 0 3.170260 4.967063 8.581152 40 1 0 1.459611 5.951700 7.074142 41 1 0 1.964359 8.753938 2.450131 42 1 0 0.489578 10.996426 -0.899398 43 1 0 -1.596232 11.541821 0.420976 44 1 0 -0.967320 11.065407 4.822616 45 1 0 -0.325638 10.072302 6.147506 46 1 0 -0.459048 6.479309 3.637462 47 1 0 -2.235651 6.446517 3.587582 48 1 0 -1.327198 7.381726 2.383353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863095 0.000000 3 F 8.733104 5.428639 0.000000 4 O 4.634711 4.239358 4.785621 0.000000 5 N 5.390981 3.921425 5.500100 2.796450 0.000000 6 N 5.835501 5.213608 6.138024 3.044292 1.348689 7 N 7.580179 5.394255 5.326717 4.326592 2.190156 8 N 2.554941 5.225244 7.419615 2.754156 4.301501 9 N 9.328252 12.608717 13.079507 8.948308 9.992728 10 C 7.126674 5.889876 5.992098 3.939128 2.076757 11 C 6.569446 4.087846 4.970742 3.667851 1.348109 12 C 4.051498 3.015756 5.780140 2.424034 1.438165 13 C 4.015336 2.882114 4.876725 1.400707 2.470775 14 C 2.850432 2.983239 5.904080 2.437721 3.827629 15 C 3.746598 3.809066 5.661813 2.928767 5.016098 16 C 1.739041 4.189854 7.179840 2.931233 4.220817 17 C 1.716559 6.278398 9.534127 4.965009 5.829690 18 C 2.543315 6.297367 8.779713 4.056729 5.236603 19 C 8.188844 11.511434 12.199764 7.932178 9.010885 20 C 3.981768 7.575290 9.460935 4.720201 5.919973 21 C 4.704433 8.650937 10.792548 6.029448 6.882925 22 C 6.078417 9.876200 11.578412 6.911052 7.784057 23 C 6.763913 10.153667 11.168733 6.720174 7.846344 24 C 6.289705 9.257010 9.885053 5.573074 7.012256 25 C 4.972503 7.940625 8.961848 4.442622 6.003005 26 C 5.246665 2.379046 3.625397 2.349957 2.985565 27 C 6.422445 3.629741 2.350001 2.636666 3.581282 28 C 7.599950 4.087296 1.341351 4.023540 4.593644 29 C 7.835614 3.621491 2.352049 4.934765 5.084588 30 C 6.907592 2.348025 3.611055 4.787686 4.681715 31 C 5.574487 1.357953 4.070967 3.677091 3.674074 32 H 7.897123 6.963437 6.646277 4.665656 3.118332 33 H 6.782324 3.493749 4.682369 4.141159 2.136726 34 H 4.131054 4.777663 5.740595 0.974870 3.121683 35 H 2.848556 2.256307 6.240236 3.357812 4.123871 36 H 2.454940 7.189015 10.613341 6.027095 6.749069 37 H 4.430291 8.647815 11.310174 6.525402 7.119575 38 H 6.783466 10.734620 12.615037 7.929020 8.620912 39 H 7.115867 9.709496 9.735803 5.770604 7.359323 40 H 4.905622 7.330087 7.975189 3.607500 5.536276 41 H 6.565900 4.516078 2.597015 2.234539 3.669998 42 H 8.875043 4.510985 2.592019 5.978591 6.047749 43 H 7.342507 2.557706 4.511988 5.757616 5.425940 44 H 4.144987 2.310626 6.075489 3.361114 2.076697 45 H 3.444184 3.824532 6.738615 2.745800 2.037264 46 H 4.229378 4.648046 5.552051 2.575300 5.108218 47 H 3.525760 4.388508 6.640080 3.918378 5.933081 48 H 4.644230 3.486589 4.937386 3.313310 5.221275 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329451 6.300513 0.000000 9 N 8.953112 10.965875 7.600133 0.000000 10 C 1.321010 1.357890 5.595336 9.648408 0.000000 11 C 2.205731 1.317772 5.569606 11.112659 2.082094 12 C 2.418194 3.591951 3.339551 9.944094 3.454968 13 C 3.272610 4.321759 2.945020 9.935091 4.223351 14 C 4.572907 5.829254 2.471267 10.008530 5.664335 15 C 5.680585 6.807420 3.162702 10.316058 6.674308 16 C 4.635813 6.352019 1.302442 8.861694 5.892453 17 C 5.881718 7.932929 2.304491 7.741418 7.200878 18 C 5.085380 7.221753 1.375625 6.838462 6.375850 19 C 8.032804 10.114046 6.474541 1.142307 8.817950 20 C 5.439437 7.670685 2.454103 5.371746 6.631338 21 C 6.309346 8.574222 3.722385 4.812151 7.463813 22 C 7.025098 9.266828 4.866053 3.489652 8.055285 23 C 6.977366 9.141174 5.077235 2.571889 7.892850 24 C 6.194140 8.291889 4.238513 3.493597 7.101429 25 C 5.376492 7.518022 2.858072 4.816094 6.431123 26 C 4.016439 4.260573 4.406699 11.268111 4.595701 27 C 4.357429 4.244570 5.177767 11.435656 4.643716 28 C 5.441255 4.805333 6.533605 12.749981 5.489791 29 C 6.146511 5.338973 7.199910 13.836579 6.209853 30 C 5.910280 5.347454 6.670995 13.707370 6.173382 31 C 4.915742 4.834283 5.336111 12.487516 5.420919 32 H 2.098681 2.148339 6.200041 9.294752 1.081124 33 H 3.233190 2.146561 6.076765 12.074725 3.142765 34 H 3.104735 4.808360 1.935272 8.086250 4.178614 35 H 5.074722 6.119721 3.319313 10.911003 6.123221 36 H 6.740524 8.825745 3.347088 7.697836 8.049130 37 H 6.659692 8.903680 4.061042 5.619716 7.853725 38 H 7.839244 10.070354 5.827718 3.467889 8.840535 39 H 6.486170 8.437295 4.882635 3.475616 7.255281 40 H 5.014503 7.021362 2.507630 5.635587 6.034601 41 H 4.118367 4.242821 4.925959 10.627166 4.388042 42 H 7.089041 6.052660 8.277098 14.837496 7.027547 43 H 6.715359 6.067746 7.428695 14.618411 6.970263 44 H 3.253307 3.987952 4.075220 10.891697 4.125863 45 H 2.493250 4.192271 2.734087 9.134750 3.735411 46 H 5.545863 6.777750 2.967382 9.573961 6.506165 47 H 6.584313 7.818603 3.475941 10.518374 7.647224 48 H 6.031955 6.808321 4.164376 11.264285 6.878017 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304319 1.554895 0.000000 14 C 4.747888 2.550078 1.563679 0.000000 15 C 5.799550 3.915458 2.550946 1.532825 0.000000 16 C 5.398306 2.952341 2.506571 1.501449 2.481927 17 C 7.138674 4.727823 4.784619 3.914223 4.696791 18 C 6.566639 4.325487 4.233722 3.664168 4.351725 19 C 10.173263 8.885265 8.870362 8.897658 9.236392 20 C 7.242054 5.292097 5.235311 4.919368 5.470521 21 C 8.211502 6.309725 6.467168 6.131170 6.771186 22 C 9.069947 7.388267 7.530716 7.326228 7.878557 23 C 9.066507 7.596398 7.571708 7.521728 7.910827 24 C 8.193642 6.773508 6.550934 6.575216 6.835636 25 C 7.239139 5.582560 5.300883 5.215035 5.528243 26 C 3.193593 2.500455 1.520110 2.535493 3.005856 27 C 3.504313 3.548799 2.527362 3.635216 3.696823 28 C 4.155206 4.681848 3.803574 4.789955 4.712846 29 C 4.520430 5.038297 4.344047 5.138220 5.153944 30 C 4.277786 4.361678 3.843296 4.427432 4.681295 31 C 3.628792 3.091664 2.556920 3.118284 3.634221 32 H 3.125429 4.440468 5.149797 6.561227 7.513098 33 H 1.080963 2.858920 3.494869 4.821177 5.814596 34 H 4.215472 2.625575 1.921734 2.517230 3.105041 35 H 4.912411 2.757060 2.171661 1.093872 2.160374 36 H 8.061860 5.682822 5.843888 4.953132 5.702217 37 H 8.456305 6.445213 6.750348 6.296446 7.059415 38 H 9.901396 8.241093 8.489585 8.261231 8.866658 39 H 8.445305 7.248486 6.903277 7.053556 7.169923 40 H 6.705241 5.118190 4.595374 4.584853 4.736409 41 H 3.751513 3.784438 2.716784 3.878197 3.846313 42 H 5.345695 6.082587 5.428253 6.193198 6.127811 43 H 4.971220 5.045101 4.692782 5.099433 5.394455 44 H 2.759569 1.091482 2.191818 2.837876 4.246150 45 H 3.315856 1.091668 2.183750 2.738451 4.175230 46 H 5.931077 4.199196 2.760574 2.162460 1.092016 47 H 6.775557 4.719217 3.508379 2.175904 1.093365 48 H 5.770925 4.236011 2.811624 2.171031 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433503 0.000000 18 C 2.227100 1.371368 0.000000 19 C 7.728600 6.612858 5.696176 0.000000 20 C 3.589420 2.535805 1.466869 4.229451 0.000000 21 C 4.716462 3.035441 2.501048 3.718272 1.402032 22 C 5.971029 4.412319 3.771988 2.451971 2.423543 23 C 6.315800 5.208139 4.266614 1.429585 2.799871 24 C 5.529631 4.940010 3.758680 2.453702 2.423140 25 C 4.145960 3.757827 2.480741 3.720564 1.401787 26 C 3.850920 6.217880 5.724462 10.232413 6.719744 27 C 4.874183 7.224305 6.535164 10.465646 7.335645 28 C 6.135617 8.524578 7.894658 11.801714 8.721178 29 C 6.577777 8.974608 8.533148 12.848844 9.512182 30 C 5.862168 8.191367 7.934878 12.668219 9.052375 31 C 4.509236 6.818385 6.572907 11.426767 7.716949 32 H 6.665824 7.778592 6.864689 8.558688 6.900333 33 H 5.689229 7.582508 7.137523 11.107822 7.961380 34 H 2.466545 4.185521 3.161658 7.043584 3.747448 35 H 2.120439 4.265892 4.329902 9.786762 5.693301 36 H 3.493635 1.080804 2.212789 6.608828 2.938375 37 H 4.822325 2.750858 2.726254 4.586729 2.160764 38 H 6.863849 5.083402 4.650496 2.668517 3.409656 39 H 6.173864 5.880057 4.630981 2.672001 3.408926 40 H 3.759343 4.019851 2.676258 4.598511 2.149750 41 H 4.896030 7.126350 6.260810 9.699871 6.873020 42 H 7.646614 10.046684 9.613938 13.866218 10.585833 43 H 6.503865 8.747246 8.633295 13.561332 9.826428 44 H 3.391157 5.109669 4.976408 9.818466 6.081212 45 H 2.538266 3.849978 3.471836 8.060825 4.409995 46 H 2.756722 4.809964 4.181064 8.530817 5.062967 47 H 2.706616 4.538388 4.424770 9.430834 5.598379 48 H 3.435148 5.729792 5.403037 10.201324 6.510687 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789176 2.426608 1.401391 0.000000 25 C 2.415696 2.790521 2.412786 1.386545 0.000000 26 C 7.976034 9.012692 8.974868 7.879391 6.676131 27 C 8.647345 9.547168 9.309407 8.103825 7.030531 28 C 10.033770 10.932496 10.671198 9.445978 8.398517 29 C 10.788540 11.788368 11.654899 10.484236 9.353690 30 C 10.265741 11.367950 11.397597 10.319193 9.097011 31 C 8.907715 10.035747 10.126146 9.097548 7.841431 32 H 7.633532 8.048944 7.780888 7.051316 6.582001 33 H 8.966842 9.908318 9.953058 9.054104 8.019593 34 H 5.060047 5.944914 5.794055 4.688946 3.509652 35 H 6.794703 8.062153 8.387519 7.527600 6.153854 36 H 2.941446 4.260852 5.276278 5.281740 4.282796 37 H 1.085933 2.137039 3.392483 3.874781 3.403108 38 H 2.151534 1.085299 2.155801 3.407511 3.875746 39 H 3.874462 3.407831 2.155227 1.085321 2.151491 40 H 3.396143 3.875258 3.398763 2.147612 1.084784 41 H 8.201148 8.984794 8.615140 7.358845 6.388952 42 H 11.867719 12.855390 12.693253 11.503331 10.395793 43 H 10.993406 12.148468 12.261826 11.229247 9.973675 44 H 7.021557 8.176275 8.502562 7.744188 6.517162 45 H 5.322015 6.427585 6.750394 6.056096 4.870858 46 H 6.428628 7.406329 7.268455 6.097746 4.870887 47 H 6.816182 7.962276 8.091276 7.102860 5.792458 48 H 7.825493 8.918091 8.899806 7.773430 6.496746 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572539 5.487808 6.306658 7.116673 7.182818 33 H 2.988830 3.375624 3.749529 3.806122 3.455984 34 H 3.193799 3.607861 4.995315 5.875789 5.633276 35 H 2.757455 4.045554 5.007939 5.057114 4.096298 36 H 7.271869 8.299508 9.595142 10.015007 9.187146 37 H 8.268971 9.081509 10.453651 11.093163 10.445669 38 H 9.985857 10.563120 11.948773 12.775390 12.310862 39 H 8.113617 8.153262 9.441441 10.573062 10.549846 40 H 5.869968 6.113212 7.459902 8.462283 8.294131 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909119 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711033 3.937339 4.861248 4.910209 3.989803 45 H 3.451595 4.468890 5.684864 6.099054 5.399100 46 H 3.329170 3.691014 4.799421 5.505246 5.269503 47 H 4.015025 4.757861 5.695528 6.020377 5.451511 48 H 2.668054 3.213138 3.981357 4.302199 3.906041 31 32 33 34 35 31 C 0.000000 32 H 6.463842 0.000000 33 H 3.022523 4.157392 0.000000 34 H 4.431308 4.801516 4.800499 0.000000 35 H 2.815178 7.095043 4.787458 3.515749 0.000000 36 H 7.816379 8.573292 8.516700 5.222619 5.213460 37 H 9.065308 8.091793 9.152676 5.584586 6.806771 38 H 10.964831 8.787525 10.748111 6.964705 8.935649 39 H 9.405184 7.116104 9.322587 4.986384 8.067530 40 H 7.095501 6.261460 7.436049 2.746116 5.605096 41 H 3.370409 5.086486 3.912915 3.164191 4.529375 42 H 3.392303 7.889830 4.568269 6.930098 6.067777 43 H 2.136292 7.999296 4.032762 6.554434 4.565203 44 H 2.767147 5.160298 2.733757 3.624910 2.602208 45 H 4.082667 4.580542 3.813338 2.538104 3.037040 46 H 4.264492 7.234694 6.099697 2.666833 3.062577 47 H 4.444913 8.479480 6.764929 3.925609 2.525947 48 H 3.092518 7.762195 5.617739 3.760368 2.483207 36 37 38 39 40 36 H 0.000000 37 H 2.332147 0.000000 38 H 4.731554 2.467810 0.000000 39 H 6.295490 4.960007 4.299971 0.000000 40 H 4.745935 4.296818 4.960503 2.483326 0.000000 41 H 8.201461 8.747118 10.021685 7.306438 5.430358 42 H 11.083510 12.177724 13.846499 11.550762 9.485124 43 H 9.693781 11.089212 13.060146 11.512401 9.211529 44 H 5.998566 7.016789 8.976118 8.272603 6.091746 45 H 4.750826 5.400700 7.237237 6.648865 4.585317 46 H 5.826149 6.875092 8.439808 6.316553 3.971196 47 H 5.438048 7.020872 8.906520 7.506557 5.104498 48 H 6.734689 8.116834 9.916690 8.029348 5.640459 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423383 5.904978 4.471794 0.000000 45 H 4.544530 7.153841 6.047069 1.775767 0.000000 46 H 3.529390 6.472043 6.104752 4.763951 4.384942 47 H 4.925248 6.947053 6.033107 4.946526 4.831944 48 H 3.566759 5.209912 4.607569 4.432722 4.734044 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344522 0.0740579 0.0661409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9089950076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8546476104 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000550 0.000215 -0.000326 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156624 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004300 0.000000119 -0.000030331 2 9 0.000001635 -0.000000028 -0.000004743 3 9 0.000007185 -0.000000359 -0.000003931 4 8 0.000001154 0.000001488 -0.000015218 5 7 -0.000000958 0.000012313 0.000008064 6 7 0.000000424 0.000000588 -0.000006778 7 7 0.000005923 0.000003441 0.000000600 8 7 -0.000005792 0.000011830 0.000003830 9 7 0.035472154 -0.020842865 0.031752427 10 6 -0.000003142 0.000000763 -0.000001170 11 6 -0.000002508 -0.000006607 0.000001764 12 6 -0.000006621 -0.000009714 0.000001483 13 6 -0.000001670 -0.000016505 0.000000126 14 6 0.000000638 -0.000011203 -0.000002394 15 6 -0.000003690 0.000003067 -0.000002284 16 6 -0.000022834 0.000013935 0.000001682 17 6 0.000030349 -0.000000909 -0.000003193 18 6 -0.000042593 0.000003332 -0.000009101 19 6 -0.034515863 0.020285656 -0.030898215 20 6 0.000092593 -0.000048313 0.000084459 21 6 -0.000080914 0.000048600 -0.000153181 22 6 0.000460651 -0.000214296 -0.000206727 23 6 -0.001132392 0.000664320 -0.001017340 24 6 -0.000086600 -0.000007243 0.000546490 25 6 -0.000142046 0.000082990 -0.000051640 26 6 0.000010800 0.000017040 0.000008973 27 6 -0.000005272 -0.000007517 -0.000004743 28 6 -0.000006178 0.000001996 0.000004071 29 6 0.000001604 -0.000001146 -0.000000931 30 6 -0.000000735 -0.000000294 -0.000000140 31 6 -0.000000234 0.000002700 0.000002335 32 1 -0.000001098 0.000001355 0.000001279 33 1 -0.000001852 0.000002054 0.000002394 34 1 -0.000003977 -0.000001590 0.000016383 35 1 0.000005278 0.000004668 -0.000000931 36 1 0.000003026 -0.000001463 -0.000003982 37 1 -0.000014190 0.000005531 -0.000014312 38 1 -0.000011682 0.000001418 0.000018118 39 1 0.000014843 -0.000003758 -0.000013672 40 1 -0.000015098 0.000005654 -0.000006595 41 1 0.000000429 0.000001458 0.000002189 42 1 0.000001007 0.000000839 0.000000097 43 1 0.000000375 0.000000136 -0.000000244 44 1 -0.000000707 -0.000001613 -0.000001325 45 1 -0.000000900 -0.000000485 -0.000001066 46 1 0.000000503 -0.000000793 0.000001341 47 1 0.000000839 0.000001021 -0.000000128 48 1 0.000002435 -0.000001614 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035472154 RMS 0.006044926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970452 RMS 0.003224504 Search for a local minimum. Step number 108 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313756 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95493 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64825 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86071 -0.00001 0.00000 -0.00001 -0.00001 1.86070 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89993 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A26 1.93039 0.00000 0.00000 0.00000 0.00000 1.93040 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 -0.00001 0.00000 -0.00001 -0.00001 1.91475 A29 1.89029 0.00000 0.00000 0.00000 0.00000 1.89029 A30 1.91565 0.00001 0.00000 0.00000 0.00000 1.91566 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11215 -0.00001 0.00000 -0.00001 -0.00001 2.11214 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24373 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20935 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07664 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08018 0.00003 0.00000 0.00003 0.00003 2.08021 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10645 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 D2 -3.13981 -0.00000 0.00000 -0.00000 -0.00000 -3.13981 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10424 -0.00000 0.00000 -0.00000 -0.00000 -3.10424 D5 1.19116 -0.00000 0.00000 -0.00000 -0.00000 1.19116 D6 -0.92689 -0.00000 0.00000 -0.00000 -0.00000 -0.92689 D7 -3.03045 -0.00000 0.00000 -0.00000 -0.00000 -3.03045 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01227 D9 3.04835 -0.00000 0.00000 -0.00000 -0.00000 3.04835 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01509 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03853 0.00000 0.00000 0.00000 0.00000 -3.03853 D13 0.10591 0.00000 0.00000 0.00000 0.00000 0.10591 D14 -1.58822 0.00000 0.00000 0.00000 0.00000 -1.58822 D15 2.55476 0.00000 0.00000 0.00000 0.00000 2.55476 D16 0.50250 0.00000 0.00000 0.00000 0.00000 0.50251 D17 1.42445 0.00000 0.00000 0.00000 0.00000 1.42445 D18 -0.71576 0.00000 0.00000 0.00000 0.00000 -0.71576 D19 -2.76801 0.00000 0.00000 0.00000 0.00000 -2.76801 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13184 0.00000 0.00000 0.00000 0.00000 3.13185 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D30 0.88134 0.00001 0.00000 0.00001 0.00001 0.88135 D31 3.00778 0.00000 0.00000 0.00000 0.00000 3.00778 D32 -1.16140 0.00001 0.00000 0.00000 0.00000 -1.16139 D33 3.01129 0.00000 0.00000 0.00000 0.00000 3.01129 D34 -1.14546 -0.00000 0.00000 -0.00000 -0.00000 -1.14546 D35 0.96855 0.00000 0.00000 0.00000 0.00000 0.96855 D36 -1.17276 0.00000 0.00000 0.00000 0.00000 -1.17276 D37 0.95368 -0.00000 0.00000 -0.00000 -0.00000 0.95368 D38 3.06768 0.00000 0.00000 0.00000 0.00000 3.06769 D39 -1.02034 -0.00000 0.00000 -0.00000 -0.00000 -1.02034 D40 1.09905 0.00000 0.00000 0.00000 0.00000 1.09905 D41 -3.11887 0.00000 0.00000 0.00000 0.00000 -3.11887 D42 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D43 -1.02292 0.00000 0.00000 0.00000 0.00000 -1.02291 D44 1.04235 0.00000 0.00000 0.00000 0.00000 1.04235 D45 1.04589 0.00000 0.00000 0.00000 0.00000 1.04589 D46 -3.11790 0.00000 0.00000 0.00000 0.00000 -3.11790 D47 -1.05263 0.00000 0.00000 0.00000 0.00000 -1.05263 D48 -0.04952 0.00001 0.00000 0.00001 0.00001 -0.04951 D49 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D50 2.02662 0.00001 0.00000 0.00001 0.00001 2.02663 D51 -1.06790 0.00000 0.00000 0.00000 0.00000 -1.06789 D52 -2.15213 0.00001 0.00000 0.00001 0.00001 -2.15212 D53 1.03654 0.00000 0.00000 0.00000 0.00000 1.03654 D54 0.99797 -0.00000 0.00000 -0.00000 -0.00000 0.99797 D55 3.09722 -0.00000 0.00000 -0.00000 -0.00000 3.09721 D56 -1.08702 -0.00000 0.00000 -0.00000 -0.00000 -1.08702 D57 -1.12090 0.00001 0.00000 0.00001 0.00001 -1.12090 D58 0.97834 0.00000 0.00000 0.00000 0.00000 0.97835 D59 3.07729 0.00000 0.00000 0.00000 0.00000 3.07730 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 -0.00000 0.00000 -0.00000 -0.00000 -1.10021 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33481 0.00001 0.00000 0.00001 0.00001 2.33482 D64 -0.80387 0.00001 0.00000 0.00001 0.00001 -0.80386 D65 -1.81671 0.00001 0.00000 0.00001 0.00001 -1.81670 D66 1.32779 0.00001 0.00000 0.00001 0.00001 1.32780 D67 0.27226 0.00001 0.00000 0.00001 0.00001 0.27227 D68 -2.86642 0.00001 0.00000 0.00001 0.00001 -2.86641 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D71 3.09559 0.00000 0.00000 0.00000 0.00000 3.09559 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84537 0.00001 0.00000 0.00001 0.00001 2.84538 D74 -0.29572 0.00001 0.00000 0.00001 0.00001 -0.29572 D75 -0.31119 0.00001 0.00000 0.00001 0.00001 -0.31118 D76 2.83090 0.00001 0.00000 0.00001 0.00001 2.83091 D77 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D78 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10386 0.00000 0.00000 0.00000 0.00000 3.10386 D81 -3.13177 -0.00000 0.00000 -0.00000 -0.00000 -3.13177 D82 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D83 0.01031 -0.00000 0.00000 -0.00000 -0.00000 0.01031 D84 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01088 -0.00000 0.00000 -0.00000 -0.00000 0.01087 D92 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12723 D93 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09771 -0.00000 0.00000 -0.00000 -0.00000 -3.09771 D102 0.02914 -0.00000 0.00000 -0.00000 -0.00000 0.02913 D103 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03514 0.00000 0.00000 0.00000 0.00000 -0.03514 D106 3.09482 0.00000 0.00000 0.00000 0.00000 3.09482 D107 -3.13095 -0.00000 0.00000 -0.00000 -0.00000 -3.13095 D108 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13155 0.00000 0.00000 0.00000 0.00000 3.13156 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.017240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997372 7.964197 6.677207 2 9 0 -2.064352 10.762895 2.811087 3 9 0 2.430054 9.544978 0.020540 4 8 0 1.047346 8.400420 4.456781 5 7 0 1.087440 11.117483 5.117182 6 7 0 2.049676 10.817158 6.013209 7 7 0 2.793747 12.358242 4.529106 8 7 0 -0.522558 7.364611 6.468669 9 7 0 3.815871 4.328555 11.957925 10 6 0 3.046591 11.589209 5.619299 11 6 0 1.552252 12.026708 4.237036 12 6 0 -0.157314 10.397124 5.118526 13 6 0 -0.093935 9.162299 4.175718 14 6 0 -1.385906 8.298856 4.349948 15 6 0 -1.353063 7.072505 3.430963 16 6 0 -1.511516 7.858417 5.779838 17 6 0 -2.202388 7.297685 8.044827 18 6 0 -0.884946 7.047993 7.757381 19 6 0 3.018271 4.797402 11.243759 20 6 0 0.116153 6.480699 8.667203 21 6 0 -0.084466 6.467568 10.054671 22 6 0 0.861947 5.914674 10.902576 23 6 0 2.039048 5.368521 10.371582 24 6 0 2.254864 5.387527 8.987243 25 6 0 1.299908 5.939517 8.146959 26 6 0 0.035799 9.647406 2.740943 27 6 0 1.181175 9.353315 2.001976 28 6 0 1.318600 9.842083 0.710201 29 6 0 0.345149 10.629956 0.110751 30 6 0 -0.802640 10.931039 0.838014 31 6 0 -0.936837 10.439133 2.127039 32 1 0 3.991526 11.602311 6.144423 33 1 0 0.956811 12.408591 3.419664 34 1 0 0.910622 8.008705 5.338968 35 1 0 -2.250725 8.920213 4.099830 36 1 0 -2.740445 7.102983 8.961735 37 1 0 -0.979120 6.913733 10.478687 38 1 0 0.705631 5.909542 11.976557 39 1 0 3.169422 4.967189 8.581234 40 1 0 1.458955 5.951896 7.073967 41 1 0 1.964168 8.754030 2.449914 42 1 0 0.489855 10.996616 -0.899756 43 1 0 -1.596028 11.542179 0.420433 44 1 0 -0.967542 11.065720 4.822143 45 1 0 -0.326039 10.072570 6.147085 46 1 0 -0.459487 6.479587 3.637040 47 1 0 -2.236088 6.446917 3.587019 48 1 0 -1.327475 7.382056 2.382855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863139 0.000000 3 F 8.733099 5.428642 0.000000 4 O 4.634687 4.239370 4.785617 0.000000 5 N 5.390972 3.921428 5.500103 2.796456 0.000000 6 N 5.835492 5.213613 6.138013 3.044298 1.348687 7 N 7.580173 5.394242 5.326715 4.326604 2.190160 8 N 2.554935 5.225262 7.419587 2.754122 4.301471 9 N 9.355434 12.634967 13.100867 8.972846 10.016468 10 C 7.126666 5.889872 5.992087 3.939137 2.076757 11 C 6.569437 4.087833 4.970750 3.667858 1.348108 12 C 4.051488 3.015768 5.780146 2.424034 1.438169 13 C 4.015325 2.882129 4.876727 1.400706 2.470778 14 C 2.850429 2.983265 5.904079 2.437714 3.827629 15 C 3.746593 3.809089 5.661809 2.928759 5.016098 16 C 1.739030 4.189880 7.179831 2.931215 4.220805 17 C 1.716573 6.278437 9.534098 4.964965 5.829660 18 C 2.543334 6.297406 8.779685 4.056694 5.236574 19 C 8.189624 11.512173 12.200251 7.932802 9.011463 20 C 3.981820 7.575348 9.460905 4.720180 5.919950 21 C 4.704485 8.650970 10.792453 6.029368 6.882868 22 C 6.078538 9.876268 11.578289 6.910975 7.784013 23 C 6.763983 10.153730 11.168695 6.720174 7.846326 24 C 6.289791 9.257165 9.885184 5.573213 7.012321 25 C 4.972536 7.940702 8.961878 4.442662 6.003001 26 C 5.246664 2.379048 3.625402 2.349957 2.985563 27 C 6.422435 3.629741 2.350005 2.636662 3.581282 28 C 7.599949 4.087294 1.341355 4.023536 4.593643 29 C 7.835628 3.621489 2.352051 4.934764 5.084587 30 C 6.907616 2.348021 3.611058 4.787688 4.681713 31 C 5.574508 1.357952 4.070971 3.677096 3.674072 32 H 7.897114 6.963433 6.646259 4.665665 3.118332 33 H 6.782314 3.493724 4.682389 4.141164 2.136724 34 H 4.131014 4.777678 5.740600 0.974878 3.121690 35 H 2.848564 2.256340 6.240242 3.357807 4.123875 36 H 2.454947 7.189056 10.613310 6.027048 6.749037 37 H 4.430358 8.647883 11.310118 6.525347 7.119545 38 H 6.783579 10.734695 12.614926 7.928951 8.620873 39 H 7.115948 9.709644 9.735929 5.770736 7.359376 40 H 4.905672 7.330181 7.975219 3.607541 5.536273 41 H 6.565875 4.516078 2.597019 2.234529 3.669997 42 H 8.875060 4.510982 2.592020 5.978589 6.047748 43 H 7.342542 2.557701 4.511991 5.757619 5.425939 44 H 4.144987 2.310637 6.075500 3.361114 2.076699 45 H 3.444167 3.824548 6.738617 2.745796 2.037270 46 H 4.229366 4.648066 5.552039 2.575290 5.108216 47 H 3.525755 4.388533 6.640078 3.918367 5.933078 48 H 4.644233 3.486609 4.937387 3.313308 5.221280 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329424 6.300486 0.000000 9 N 8.975581 10.986717 7.627026 0.000000 10 C 1.321010 1.357889 5.595309 9.668871 0.000000 11 C 2.205727 1.317775 5.569575 11.135423 2.082091 12 C 2.418200 3.591958 3.339524 9.969508 3.454974 13 C 3.272613 4.321764 2.944999 9.960642 4.223354 14 C 4.572910 5.829255 2.471267 10.035092 5.664337 15 C 5.680586 6.807421 3.162708 10.341964 6.674309 16 C 4.635806 6.352011 1.302448 8.888742 5.892447 17 C 5.881685 7.932900 2.304471 7.768366 7.200844 18 C 5.085346 7.221723 1.375627 6.865682 6.375815 19 C 8.033324 10.114508 6.475301 1.168766 8.818390 20 C 5.439400 7.670650 2.454141 5.398933 6.631294 21 C 6.309271 8.574148 3.722368 4.838427 7.463729 22 C 7.025024 9.266744 4.866077 3.514996 8.055187 23 C 6.977332 9.141131 5.077296 2.599060 7.892800 24 C 6.194180 8.291938 4.238650 3.518965 7.101461 25 C 5.376469 7.518008 2.858135 4.842388 6.431095 26 C 4.016434 4.260568 4.406682 11.293000 4.595694 27 C 4.357421 4.244569 5.177740 11.459090 4.643708 28 C 5.441244 4.805326 6.533581 12.772887 5.489777 29 C 6.146501 5.338958 7.199897 13.860343 6.209836 30 C 5.910272 5.347436 6.670991 13.732292 6.173366 31 C 4.915738 4.834270 5.336109 12.512941 5.420909 32 H 2.098681 2.148337 6.200015 9.313172 1.081124 33 H 3.233185 2.146562 6.076734 12.098061 3.142763 34 H 3.104746 4.808379 1.935222 8.111385 4.178631 35 H 5.074728 6.119724 3.319315 10.937849 6.123225 36 H 6.740486 8.825714 3.347066 7.723981 8.049092 37 H 6.659642 8.903635 4.061033 5.644752 7.853667 38 H 7.839175 10.070277 5.827736 3.489048 8.840443 39 H 6.486195 8.437330 4.882754 3.496826 7.255295 40 H 5.014472 7.021343 2.507697 5.660682 6.034563 41 H 4.118359 4.242828 4.925919 10.649690 4.388039 42 H 7.089029 6.052644 8.277084 14.860867 7.027528 43 H 6.715352 6.067725 7.428698 14.643726 6.970246 44 H 3.253310 3.987955 4.075201 10.917408 4.125865 45 H 2.493262 4.192281 2.734058 9.160511 3.735423 46 H 5.545863 6.777750 2.967384 9.599101 6.506164 47 H 6.584313 7.818602 3.475953 10.544464 7.647224 48 H 6.031960 6.808325 4.164381 11.289811 6.878020 11 12 13 14 15 11 C 0.000000 12 C 2.520949 0.000000 13 C 3.304320 1.554894 0.000000 14 C 4.747884 2.550075 1.563676 0.000000 15 C 5.799547 3.915455 2.550943 1.532825 0.000000 16 C 5.398292 2.952327 2.506560 1.501448 2.481931 17 C 7.138645 4.727800 4.784597 3.914220 4.696787 18 C 6.566610 4.325469 4.233709 3.664180 4.351738 19 C 10.173801 8.885927 8.871040 8.898403 9.237123 20 C 7.242028 5.292096 5.235318 4.919407 5.470562 21 C 8.211440 6.309694 6.467128 6.131168 6.771174 22 C 9.069890 7.388267 7.530697 7.326261 7.878569 23 C 9.066480 7.596410 7.571729 7.521784 7.910889 24 C 8.193708 6.773599 6.551071 6.575374 6.835828 25 C 7.239134 5.582577 5.300931 5.215110 5.528340 26 C 3.193588 2.500454 1.520112 2.535494 3.005858 27 C 3.504314 3.548799 2.527359 3.635211 3.696818 28 C 4.155207 4.681850 3.803574 4.789955 4.712844 29 C 4.520425 5.038303 4.344050 5.138227 5.153950 30 C 4.277775 4.361684 3.843302 4.427445 4.681307 31 C 3.628780 3.091669 2.556927 3.118297 3.634233 32 H 3.125427 4.440474 5.149800 6.561229 7.513098 33 H 1.080963 2.858917 3.494867 4.821170 5.814591 34 H 4.215482 2.625571 1.921734 2.517218 3.105033 35 H 4.912410 2.757060 2.171660 1.093871 2.160372 36 H 8.061829 5.682797 5.843864 4.953126 5.702210 37 H 8.456274 6.445208 6.750335 6.296466 7.059424 38 H 9.901346 8.241095 8.489571 8.261265 8.866673 39 H 8.445360 7.248567 6.903406 7.053708 7.170113 40 H 6.705238 5.118216 4.595433 4.584947 4.736528 41 H 3.751520 3.784433 2.716776 3.878185 3.846298 42 H 5.345691 6.082593 5.428257 6.193205 6.127816 43 H 4.971207 5.045109 4.692790 5.099449 5.394470 44 H 2.759567 1.091482 2.191817 2.837874 4.246148 45 H 3.315859 1.091668 2.183747 2.738445 4.175224 46 H 5.931074 4.199191 2.760570 2.162459 1.092016 47 H 6.775552 4.719211 3.508374 2.175901 1.093364 48 H 5.770928 4.236013 2.811627 2.171035 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433496 0.000000 18 C 2.227118 1.371360 0.000000 19 C 7.729374 6.613612 5.696937 0.000000 20 C 3.589470 2.535834 1.466901 4.230179 0.000000 21 C 4.716475 3.035484 2.501040 3.718920 1.401958 22 C 5.971090 4.412437 3.772042 2.452435 2.423527 23 C 6.315869 5.208190 4.266663 1.430297 2.799888 24 C 5.529771 4.940036 3.758738 2.454160 2.423125 25 C 4.146028 3.757809 2.480741 3.721205 1.401716 26 C 3.850915 6.217866 5.724453 10.233061 6.719750 27 C 4.874171 7.224276 6.535139 10.466223 7.335628 28 C 6.135610 8.524557 7.894638 11.802269 8.721162 29 C 6.577779 8.974606 8.533144 12.849441 9.512184 30 C 5.862178 8.191380 7.934888 12.668875 9.052398 31 C 4.509245 6.818397 6.572920 11.427449 7.716977 32 H 6.665818 7.778554 6.864650 8.559044 6.900278 33 H 5.689213 7.582482 7.137497 11.108387 7.961361 34 H 2.466517 4.185457 3.161606 7.044232 3.747417 35 H 2.120440 4.265904 4.329923 9.787523 5.693350 36 H 3.493625 1.080802 2.212775 6.609551 2.938391 37 H 4.822350 2.750905 2.726244 4.587301 2.160698 38 H 6.863904 5.083504 4.650532 2.668736 3.409622 39 H 6.173995 5.880076 4.631023 2.672211 3.408894 40 H 3.759428 4.019845 2.676257 4.599074 2.149686 41 H 4.896009 7.126303 6.260768 9.700399 6.872982 42 H 7.646617 10.046683 9.613934 13.866799 10.585834 43 H 6.503880 8.747273 8.633316 13.562011 9.826462 44 H 3.391147 5.109660 4.976402 9.819148 6.081225 45 H 2.538247 3.849947 3.471814 8.061506 4.409995 46 H 2.756723 4.809946 4.181065 8.531513 5.062994 47 H 2.706619 4.538391 4.424793 9.431588 5.598433 48 H 3.435154 5.729792 5.403050 10.202037 6.510725 21 22 23 24 25 21 C 0.000000 22 C 1.385760 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788970 2.426232 1.401189 0.000000 25 C 2.415511 2.790314 2.412739 1.386619 0.000000 26 C 7.975992 9.012661 8.974882 7.879535 6.676183 27 C 8.647270 9.547085 9.309394 8.103964 7.030571 28 C 10.033697 10.932410 10.671180 9.446115 8.398556 29 C 10.788493 11.788319 11.654898 10.484378 9.353739 30 C 10.265725 11.367945 11.397618 10.319340 9.097069 31 C 8.907705 10.035756 10.126178 9.097696 7.841493 32 H 7.633435 8.048820 7.780821 7.051323 6.581959 33 H 8.966790 9.908276 9.953038 9.054182 8.019598 34 H 5.059956 5.944836 5.794059 4.689080 3.509686 35 H 6.794724 8.062217 8.387582 7.527749 6.153925 36 H 2.941512 4.261006 5.276323 5.281719 4.282753 37 H 1.085937 2.137131 3.392417 3.874579 3.402943 38 H 2.151579 1.085309 2.155609 3.407143 3.875549 39 H 3.874267 3.407463 2.155031 1.085331 2.151534 40 H 3.395977 3.875055 3.398690 2.147698 1.084786 41 H 8.201045 8.984672 8.615109 7.358975 6.388979 42 H 11.867670 12.855335 12.693247 11.503473 10.395840 43 H 10.993408 12.148488 12.261859 11.229396 9.973739 44 H 7.021550 8.176305 8.502583 7.744277 6.517184 45 H 5.321994 6.427604 6.750413 6.056169 4.870864 46 H 6.428590 7.406303 7.268507 6.097948 4.870987 47 H 6.816188 7.962316 8.091354 7.103054 5.792562 48 H 7.825478 8.918095 8.899862 7.773624 6.496842 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729632 2.396940 1.386205 32 H 5.572531 5.487798 6.306640 7.116652 7.182800 33 H 2.988824 3.375632 3.749539 3.806124 3.455973 34 H 3.193804 3.607865 4.995319 5.875796 5.633284 35 H 2.757458 4.045553 5.007945 5.057127 4.096317 36 H 7.271854 8.299478 9.595120 10.015006 9.187161 37 H 8.268961 9.081468 10.453616 11.093156 10.445691 38 H 9.985833 10.563047 11.948698 12.775352 12.310867 39 H 8.113755 8.153396 9.441573 10.573199 10.549988 40 H 5.870031 6.113257 7.459945 8.462340 8.294202 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711033 3.937341 4.861255 4.910220 3.989814 45 H 3.451593 4.468887 5.684864 6.099058 5.399107 46 H 3.329170 3.691005 4.799412 5.505245 5.269509 47 H 4.015027 4.757856 5.695528 6.020386 5.451527 48 H 2.668062 3.213138 3.981359 4.302207 3.906055 31 32 33 34 35 31 C 0.000000 32 H 6.463831 0.000000 33 H 3.022507 4.157390 0.000000 34 H 4.431317 4.801534 4.800505 0.000000 35 H 2.815195 7.095047 4.787452 3.515739 0.000000 36 H 7.816390 8.573250 8.516673 5.222553 5.213469 37 H 9.065333 8.091720 9.152655 5.584514 6.806817 38 H 10.964848 8.787406 10.748076 6.964631 8.935715 39 H 9.405327 7.116091 9.322656 4.986511 8.067674 40 H 7.095577 6.261402 7.436060 2.746153 5.605187 41 H 3.370408 5.086480 3.912927 3.164191 4.529367 42 H 3.392304 7.889806 4.568273 6.930104 6.067791 43 H 2.136293 7.999277 4.032747 6.554442 4.565227 44 H 2.767153 5.160301 2.733749 3.624906 2.602209 45 H 4.082673 4.580554 3.813335 2.538093 3.037037 46 H 4.264501 7.234693 6.099692 2.666826 3.062574 47 H 4.444928 8.479479 6.764922 3.925594 2.525942 48 H 3.092533 7.762198 5.617739 3.760368 2.483208 36 37 38 39 40 36 H 0.000000 37 H 2.332215 0.000000 38 H 4.731691 2.467873 0.000000 39 H 6.295469 4.959815 4.299595 0.000000 40 H 4.745907 4.296680 4.960310 2.483384 0.000000 41 H 8.201412 8.747048 10.021574 7.306565 5.430384 42 H 11.083511 12.177718 13.846455 11.550898 9.485179 43 H 9.693811 11.089254 13.060177 11.512544 9.211607 44 H 5.998557 7.016810 8.976152 8.272685 6.091781 45 H 4.750795 5.400698 7.237256 6.648928 4.585332 46 H 5.826128 6.875074 8.439786 6.316754 3.971315 47 H 5.438048 7.020896 8.906561 7.506751 5.104625 48 H 6.734688 8.116845 9.916699 8.029543 5.640575 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423382 5.904990 4.471807 0.000000 45 H 4.544521 7.153847 6.047079 1.775766 0.000000 46 H 3.529371 6.472041 6.104762 4.763948 4.384935 47 H 4.925234 6.947063 6.033128 4.946522 4.831934 48 H 3.566753 5.209920 4.607585 4.432725 4.734043 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343055 0.0740039 0.0660881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0228499907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9684835464 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000244 0.000363 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245579 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003058 -0.000015615 0.000002757 2 9 -0.000001221 -0.000001909 0.000000223 3 9 -0.000000687 0.000001305 0.000001793 4 8 -0.000003450 -0.000008857 -0.000001016 5 7 -0.000007973 0.000009736 0.000006999 6 7 0.000001564 -0.000004174 -0.000001860 7 7 -0.000002593 -0.000000647 0.000000295 8 7 0.000002022 -0.000001044 -0.000000540 9 7 -0.009854815 0.005792040 -0.008821631 10 6 -0.000000272 0.000000295 0.000001160 11 6 0.000001212 -0.000000974 -0.000002413 12 6 -0.000000355 -0.000005785 -0.000000363 13 6 0.000002953 -0.000007059 -0.000002210 14 6 -0.000000936 -0.000007620 -0.000004994 15 6 -0.000005545 -0.000002551 0.000000849 16 6 0.000008989 0.000005413 0.000002185 17 6 -0.000004952 0.000011418 0.000003929 18 6 0.000010632 -0.000009556 -0.000001254 19 6 0.009588772 -0.005634922 0.008585647 20 6 -0.000026276 0.000014946 -0.000022709 21 6 0.000017430 -0.000023555 0.000041027 22 6 -0.000127944 0.000061335 0.000057544 23 6 0.000314132 -0.000185119 0.000282907 24 6 0.000024203 0.000002412 -0.000151487 25 6 0.000045267 -0.000010889 0.000015579 26 6 0.000007519 0.000016399 0.000005696 27 6 -0.000003933 -0.000009412 -0.000003129 28 6 0.000002526 -0.000000009 -0.000000802 29 6 -0.000000299 -0.000000536 -0.000000133 30 6 0.000000324 -0.000000756 -0.000000461 31 6 0.000002373 0.000002455 0.000000504 32 1 -0.000001332 0.000001325 0.000001361 33 1 -0.000001684 0.000002677 0.000002146 34 1 0.000005108 0.000009158 -0.000000193 35 1 0.000004723 0.000006085 -0.000000741 36 1 -0.000001614 -0.000000054 0.000000006 37 1 0.000001913 -0.000004997 0.000003608 38 1 0.000001391 -0.000002297 -0.000005294 39 1 -0.000003398 0.000002565 0.000004370 40 1 0.000004025 -0.000003386 0.000001928 41 1 0.000001452 0.000001847 0.000000522 42 1 0.000000997 0.000000781 0.000000411 43 1 0.000000556 0.000000080 -0.000000094 44 1 -0.000001420 -0.000001997 -0.000001738 45 1 0.000000282 0.000002499 0.000001156 46 1 0.000000662 -0.000000652 0.000000123 47 1 0.000000571 -0.000000423 -0.000002040 48 1 0.000002158 0.000000021 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854815 RMS 0.001679461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438930 RMS 0.000895866 Search for a local minimum. Step number 109 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313938 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85830 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89993 -0.00000 0.00000 -0.00000 -0.00000 1.89993 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86861 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A26 1.93040 -0.00000 0.00000 -0.00001 -0.00001 1.93039 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91475 0.00000 0.00000 0.00001 0.00001 1.91477 A29 1.89029 -0.00000 0.00000 -0.00001 -0.00001 1.89029 A30 1.91566 -0.00000 0.00000 -0.00001 -0.00001 1.91565 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11214 0.00000 0.00000 0.00000 0.00000 2.11215 A44 2.24373 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08910 A50 2.07664 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09494 A53 2.08021 -0.00001 0.00000 -0.00003 -0.00003 2.08018 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09717 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 D2 -3.13981 -0.00000 0.00000 -0.00001 -0.00001 -3.13982 D3 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D4 -3.10424 -0.00000 0.00000 -0.00000 -0.00000 -3.10424 D5 1.19116 -0.00001 0.00000 -0.00002 -0.00002 1.19114 D6 -0.92689 -0.00001 0.00000 -0.00002 -0.00002 -0.92691 D7 -3.03045 -0.00000 0.00000 -0.00002 -0.00002 -3.03046 D8 0.01227 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04835 -0.00000 0.00000 -0.00001 -0.00001 3.04834 D10 -0.01509 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03852 D13 0.10591 0.00000 0.00000 0.00001 0.00001 0.10592 D14 -1.58822 0.00000 0.00000 0.00001 0.00001 -1.58820 D15 2.55476 0.00000 0.00000 0.00001 0.00001 2.55478 D16 0.50251 0.00000 0.00000 0.00002 0.00002 0.50252 D17 1.42445 0.00000 0.00000 0.00000 0.00000 1.42445 D18 -0.71576 0.00000 0.00000 0.00000 0.00000 -0.71575 D19 -2.76801 0.00000 0.00000 0.00000 0.00000 -2.76801 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13185 0.00000 0.00000 0.00001 0.00001 3.13186 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14073 0.00000 0.00000 0.00001 0.00001 -3.14073 D30 0.88135 0.00000 0.00000 0.00000 0.00000 0.88135 D31 3.00778 0.00000 0.00000 0.00001 0.00001 3.00779 D32 -1.16139 0.00000 0.00000 0.00000 0.00000 -1.16139 D33 3.01129 0.00000 0.00000 0.00000 0.00000 3.01129 D34 -1.14546 0.00000 0.00000 0.00001 0.00001 -1.14545 D35 0.96855 0.00000 0.00000 0.00000 0.00000 0.96855 D36 -1.17276 0.00000 0.00000 0.00000 0.00000 -1.17276 D37 0.95368 0.00000 0.00000 0.00001 0.00001 0.95369 D38 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D39 -1.02034 0.00000 0.00000 0.00001 0.00001 -1.02034 D40 1.09905 0.00000 0.00000 0.00001 0.00001 1.09906 D41 -3.11887 0.00000 0.00000 0.00001 0.00001 -3.11886 D42 3.14088 0.00000 0.00000 0.00001 0.00001 3.14088 D43 -1.02291 0.00000 0.00000 0.00001 0.00001 -1.02291 D44 1.04235 0.00000 0.00000 0.00001 0.00001 1.04236 D45 1.04589 0.00000 0.00000 0.00001 0.00001 1.04590 D46 -3.11790 0.00000 0.00000 0.00000 0.00000 -3.11789 D47 -1.05263 0.00000 0.00000 0.00001 0.00001 -1.05262 D48 -0.04951 0.00001 0.00000 0.00002 0.00002 -0.04949 D49 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D50 2.02663 0.00001 0.00000 0.00002 0.00002 2.02665 D51 -1.06789 0.00000 0.00000 0.00001 0.00001 -1.06789 D52 -2.15212 0.00001 0.00000 0.00002 0.00002 -2.15210 D53 1.03654 0.00000 0.00000 0.00001 0.00001 1.03655 D54 0.99797 0.00000 0.00000 0.00001 0.00001 0.99798 D55 3.09721 0.00000 0.00000 0.00001 0.00001 3.09722 D56 -1.08702 0.00000 0.00000 0.00001 0.00001 -1.08702 D57 -1.12090 -0.00000 0.00000 -0.00000 -0.00000 -1.12090 D58 0.97835 -0.00000 0.00000 -0.00000 -0.00000 0.97835 D59 3.07730 -0.00000 0.00000 -0.00000 -0.00000 3.07729 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 0.00000 0.00000 0.00000 0.00000 -1.10021 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33482 0.00001 0.00000 0.00004 0.00004 2.33486 D64 -0.80386 0.00001 0.00000 0.00002 0.00002 -0.80384 D65 -1.81670 0.00001 0.00000 0.00004 0.00004 -1.81666 D66 1.32780 0.00001 0.00000 0.00003 0.00003 1.32783 D67 0.27227 0.00001 0.00000 0.00004 0.00004 0.27231 D68 -2.86641 0.00001 0.00000 0.00002 0.00002 -2.86639 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01436 D70 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D71 3.09559 0.00000 0.00000 0.00000 0.00000 3.09559 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84538 0.00001 0.00000 0.00004 0.00004 2.84542 D74 -0.29572 0.00001 0.00000 0.00004 0.00004 -0.29567 D75 -0.31118 0.00001 0.00000 0.00005 0.00005 -0.31113 D76 2.83091 0.00001 0.00000 0.00005 0.00005 2.83096 D77 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D78 -0.03724 0.00000 0.00000 0.00001 0.00001 -0.03723 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10386 0.00000 0.00000 0.00000 0.00000 3.10386 D81 -3.13177 -0.00000 0.00000 -0.00001 -0.00001 -3.13178 D82 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00342 D83 0.01031 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D84 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11072 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01087 -0.00000 0.00000 -0.00000 -0.00000 0.01087 D92 -3.12723 -0.00000 0.00000 -0.00000 -0.00000 -3.12724 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09771 -0.00000 0.00000 -0.00001 -0.00001 -3.09772 D102 0.02913 -0.00000 0.00000 -0.00001 -0.00001 0.02912 D103 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03514 0.00000 0.00000 0.00001 0.00001 -0.03514 D106 3.09482 0.00000 0.00000 0.00001 0.00001 3.09484 D107 -3.13095 -0.00000 0.00000 -0.00001 -0.00001 -3.13096 D108 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00098 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13156 0.00000 0.00000 0.00001 0.00001 3.13156 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033003 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.146998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996839 7.963692 6.677798 2 9 0 -2.064256 10.762551 2.811719 3 9 0 2.429907 9.544877 0.020679 4 8 0 1.047725 8.400227 4.457066 5 7 0 1.087717 11.117280 5.117500 6 7 0 2.050058 10.816980 6.013426 7 7 0 2.793900 12.358137 4.529284 8 7 0 -0.521983 7.364314 6.469101 9 7 0 3.798406 4.339461 11.941442 10 6 0 3.046894 11.589092 5.619434 11 6 0 1.552395 12.026549 4.237328 12 6 0 -0.156991 10.396851 5.118951 13 6 0 -0.093628 9.162043 4.176118 14 6 0 -1.385539 8.298523 4.350448 15 6 0 -1.352703 7.072181 3.431447 16 6 0 -1.511016 7.858052 5.780340 17 6 0 -2.201742 7.297226 8.045358 18 6 0 -0.884289 7.047647 7.757822 19 6 0 3.018793 4.797640 11.243487 20 6 0 0.116884 6.480433 8.667561 21 6 0 -0.083741 6.467242 10.055102 22 6 0 0.862660 5.914468 10.902973 23 6 0 2.039960 5.368403 10.371806 24 6 0 2.255776 5.387483 8.987264 25 6 0 1.300720 5.939394 8.147164 26 6 0 0.035944 9.647173 2.741337 27 6 0 1.181254 9.353139 2.002246 28 6 0 1.318516 9.841924 0.710460 29 6 0 0.344963 10.629756 0.111120 30 6 0 -0.802762 10.930778 0.838509 31 6 0 -0.936796 10.438856 2.127544 32 1 0 3.991880 11.602230 6.144464 33 1 0 0.956853 12.408424 3.420026 34 1 0 0.911115 8.008508 5.339259 35 1 0 -2.250410 8.919837 4.100406 36 1 0 -2.739736 7.102468 8.962293 37 1 0 -0.978439 6.913292 10.479137 38 1 0 0.706373 5.909276 11.976947 39 1 0 3.170352 4.967274 8.581187 40 1 0 1.459686 5.951856 7.074163 41 1 0 1.964324 8.753888 2.450094 42 1 0 0.489543 10.996430 -0.899399 43 1 0 -1.596225 11.541883 0.421018 44 1 0 -0.967287 11.065402 4.822654 45 1 0 -0.325599 10.072272 6.147522 46 1 0 -0.459079 6.479309 3.637447 47 1 0 -2.235682 6.446544 3.587564 48 1 0 -1.327213 7.381748 2.383343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863116 0.000000 3 F 8.733095 5.428640 0.000000 4 O 4.634729 4.239359 4.785621 0.000000 5 N 5.391034 3.921402 5.500137 2.796452 0.000000 6 N 5.835565 5.213585 6.138040 3.044277 1.348689 7 N 7.580232 5.394220 5.326766 4.326591 2.190157 8 N 2.554940 5.225234 7.419613 2.754158 4.301478 9 N 9.328256 12.608677 13.079515 8.948293 9.992639 10 C 7.126736 5.889846 5.992123 3.939116 2.076757 11 C 6.569493 4.087813 4.970800 3.667858 1.348109 12 C 4.051543 3.015744 5.780162 2.424034 1.438165 13 C 4.015356 2.882115 4.876726 1.400708 2.470774 14 C 2.850432 2.983250 5.904059 2.437721 3.827630 15 C 3.746568 3.809094 5.661775 2.928764 5.016099 16 C 1.739041 4.189857 7.179828 2.931239 4.220822 17 C 1.716559 6.278404 9.534126 4.965027 5.829726 18 C 2.543316 6.297362 8.779716 4.056740 5.236604 19 C 8.188848 11.511397 12.199773 7.932166 9.010805 20 C 3.981769 7.575275 9.460944 4.720206 5.919949 21 C 4.704432 8.650937 10.792585 6.029482 6.882955 22 C 6.078417 9.876191 11.578447 6.911076 7.784060 23 C 6.763916 10.153637 11.168742 6.720166 7.846278 24 C 6.289710 9.256964 9.885033 5.573034 7.012132 25 C 4.972508 7.940584 8.961825 4.442581 6.002893 26 C 5.246676 2.379046 3.625397 2.349958 2.985564 27 C 6.422446 3.629741 2.350001 2.636667 3.581305 28 C 7.599946 4.087296 1.341351 4.023540 4.593670 29 C 7.835611 3.621492 2.352049 4.934766 5.084604 30 C 6.907595 2.348025 3.611055 4.787687 4.681715 31 C 5.574498 1.357954 4.070967 3.677092 3.674065 32 H 7.897190 6.963407 6.646292 4.665639 3.118332 33 H 6.782360 3.493714 4.682451 4.141177 2.136726 34 H 4.131078 4.777661 5.740596 0.974870 3.121670 35 H 2.848564 2.256316 6.240210 3.357812 4.123873 36 H 2.454939 7.189022 10.613341 6.027115 6.749114 37 H 4.430289 8.647838 11.310234 6.525462 7.119667 38 H 6.783464 10.734620 12.615090 7.929059 8.620948 39 H 7.115873 9.709434 9.735758 5.770536 7.359148 40 H 4.905630 7.330033 7.975134 3.607413 5.536108 41 H 6.565899 4.516078 2.597015 2.234539 3.670029 42 H 8.875037 4.510985 2.592019 5.978591 6.047768 43 H 7.342511 2.557706 4.511988 5.757617 5.425936 44 H 4.145027 2.310611 6.075515 3.361114 2.076697 45 H 3.444246 3.824526 6.738632 2.745796 2.037265 46 H 4.229345 4.648073 5.552022 2.575299 5.108220 47 H 3.525712 4.388534 6.640034 3.918377 5.933082 48 H 4.644207 3.486626 4.937333 3.313300 5.221274 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329428 6.300496 0.000000 9 N 8.953008 10.965778 7.600133 0.000000 10 C 1.321010 1.357890 5.595317 9.648300 0.000000 11 C 2.205731 1.317772 5.569586 11.112572 2.082094 12 C 2.418194 3.591951 3.339522 9.944020 3.454968 13 C 3.272599 4.321754 2.945011 9.935064 4.223340 14 C 4.572904 5.829250 2.471268 10.008529 5.664330 15 C 5.680574 6.807414 3.162717 10.316090 6.674296 16 C 4.635821 6.352024 1.302442 8.861694 5.892461 17 C 5.881770 7.932971 2.304490 7.741423 7.200930 18 C 5.085389 7.221761 1.375625 6.838464 6.375863 19 C 8.032711 10.113961 6.474540 1.142307 8.817855 20 C 5.439415 7.670668 2.454103 5.371747 6.631322 21 C 6.309395 8.574271 3.722391 4.812151 7.463871 22 C 7.025113 9.266848 4.866057 3.489652 8.055310 23 C 6.977290 9.141109 5.077235 2.571889 7.892777 24 C 6.193986 8.291753 4.238508 3.493598 7.101274 25 C 5.376355 7.517905 2.858066 4.816095 6.430989 26 C 4.016425 4.260564 4.406694 11.268090 4.595684 27 C 4.357432 4.244591 5.177764 11.435649 4.643721 28 C 5.441263 4.805362 6.533601 12.749977 5.489801 29 C 6.146512 5.338985 7.199904 13.836567 6.209853 30 C 5.910270 5.347443 6.670987 13.707346 6.173368 31 C 4.915725 4.834262 5.336103 12.487488 5.420897 32 H 2.098681 2.148339 6.200023 9.294633 1.081124 33 H 3.233190 2.146561 6.076748 12.074648 3.142765 34 H 3.104707 4.808348 1.935278 8.086234 4.178592 35 H 5.074724 6.119715 3.319311 10.910997 6.123218 36 H 6.740589 8.825800 3.347087 7.697847 8.049197 37 H 6.659816 8.903799 4.061054 5.619714 7.853860 38 H 7.839301 10.070415 5.827724 3.467889 8.840606 39 H 6.485947 8.437090 4.882627 3.475617 7.255045 40 H 5.014293 7.021180 2.507618 5.635586 6.034393 41 H 4.118378 4.242857 4.925957 10.627168 4.388058 42 H 7.089045 6.052678 8.277092 14.837487 7.027552 43 H 6.715347 6.067727 7.428687 14.618382 6.970245 44 H 3.253310 3.987952 4.075186 10.891614 4.125865 45 H 2.493255 4.192272 2.734048 9.134662 3.735415 46 H 5.545849 6.777748 2.967399 9.574000 6.506151 47 H 6.584306 7.818597 3.475963 10.518427 7.647215 48 H 6.031939 6.808310 4.164387 11.264313 6.877997 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304320 1.554895 0.000000 14 C 4.747887 2.550079 1.563679 0.000000 15 C 5.799551 3.915459 2.550946 1.532825 0.000000 16 C 5.398309 2.952341 2.506573 1.501449 2.481925 17 C 7.138706 4.727847 4.784632 3.914223 4.696774 18 C 6.566641 4.325479 4.233724 3.664169 4.351728 19 C 10.173186 8.885196 8.870338 8.897657 9.236422 20 C 7.242034 5.292066 5.235304 4.919369 5.470535 21 C 8.211536 6.309737 6.467187 6.131178 6.771191 22 C 9.069955 7.388258 7.530725 7.326234 7.878569 23 C 9.066446 7.596339 7.571688 7.521728 7.910854 24 C 8.193524 6.773408 6.550888 6.575210 6.835674 25 C 7.239034 5.582465 5.300838 5.215029 5.528277 26 C 3.193594 2.500457 1.520110 2.535489 3.005856 27 C 3.504348 3.548814 2.527362 3.635202 3.696799 28 C 4.155248 4.681865 3.803574 4.789939 4.712819 29 C 4.520455 5.038310 4.344047 5.138208 5.153928 30 C 4.277785 4.361683 3.843296 4.427427 4.681296 31 C 3.628778 3.091662 2.556920 3.118284 3.634231 32 H 3.125429 4.440468 5.149784 6.561220 7.513080 33 H 1.080963 2.858920 3.494878 4.821180 5.814608 34 H 4.215465 2.625560 1.921731 2.517236 3.105049 35 H 4.912406 2.757064 2.171660 1.093872 2.160374 36 H 8.061901 5.682852 5.843904 4.953131 5.702196 37 H 8.456400 6.445274 6.750395 6.296462 7.059409 38 H 9.901439 8.241107 8.489608 8.261240 8.866664 39 H 8.445132 7.248351 6.903208 7.053546 7.169971 40 H 6.705082 5.118054 4.595297 4.584841 4.736459 41 H 3.751560 3.784455 2.716784 3.878180 3.846279 42 H 5.345724 6.082601 5.428253 6.193184 6.127791 43 H 4.971210 5.045103 4.692783 5.099431 5.394461 44 H 2.759567 1.091482 2.191818 2.837875 4.246153 45 H 3.315856 1.091668 2.183750 2.738455 4.175231 46 H 5.931084 4.199196 2.760577 2.162461 1.092016 47 H 6.775557 4.719218 3.508379 2.175904 1.093365 48 H 5.770925 4.236014 2.811623 2.171032 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433503 0.000000 18 C 2.227101 1.371368 0.000000 19 C 7.728601 6.612863 5.696178 0.000000 20 C 3.589420 2.535807 1.466869 4.229452 0.000000 21 C 4.716467 3.035437 2.501049 3.718272 1.402032 22 C 5.971032 4.412318 3.771989 2.451971 2.423544 23 C 6.315801 5.208144 4.266615 1.429585 2.799872 24 C 5.529629 4.940018 3.758681 2.453702 2.423141 25 C 4.145958 3.757834 2.480742 3.720564 1.401787 26 C 3.850919 6.217887 5.724463 10.232395 6.719741 27 C 4.874176 7.224309 6.535167 10.465642 7.335649 28 C 6.135608 8.524578 7.894659 11.801712 8.721181 29 C 6.577769 8.974608 8.533147 12.848834 9.512180 30 C 5.862163 8.191368 7.934875 12.668198 9.052368 31 C 4.509234 6.818390 6.572905 11.426742 7.716941 32 H 6.665833 7.778651 6.864705 8.558585 6.900320 33 H 5.689231 7.582530 7.137521 11.107753 7.961360 34 H 2.466558 4.185543 3.161673 7.043571 3.747454 35 H 2.120440 4.265897 4.329904 9.786757 5.693301 36 H 3.493635 1.080804 2.212790 6.608837 2.938379 37 H 4.822334 2.750847 2.726256 4.586728 2.160765 38 H 6.863853 5.083398 4.650496 2.668517 3.409656 39 H 6.173860 5.880067 4.630982 2.672001 3.408926 40 H 3.759339 4.019863 2.676259 4.598510 2.149751 41 H 4.896023 7.126356 6.260817 9.699874 6.873029 42 H 7.646605 10.046681 9.613937 13.866211 10.585832 43 H 6.503860 8.747246 8.633290 13.561307 9.826418 44 H 3.391150 5.109682 4.976390 9.818389 6.081174 45 H 2.538269 3.850009 3.471823 8.060742 4.409954 46 H 2.756718 4.809942 4.181065 8.530853 5.062982 47 H 2.706614 4.538363 4.424775 9.430883 5.598401 48 H 3.435147 5.729778 5.403039 10.201350 6.510698 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789175 2.426608 1.401391 0.000000 25 C 2.415696 2.790520 2.412786 1.386545 0.000000 26 C 7.976054 9.012705 8.974854 7.879354 6.676095 27 C 8.647375 9.547193 9.309405 8.103795 7.030501 28 C 10.033800 10.932522 10.671199 9.445951 8.398489 29 C 10.788562 11.788385 11.654892 10.484205 9.353660 30 C 10.265755 11.367956 11.397580 10.319156 9.096977 31 C 8.907727 10.035750 10.126126 9.097508 7.841394 32 H 7.633602 8.048979 7.780810 7.051145 6.581858 33 H 8.966868 9.908322 9.953003 9.054002 8.019503 34 H 5.060080 5.944936 5.794046 4.688904 3.509609 35 H 6.794709 8.062156 8.387515 7.527590 6.153845 36 H 2.941437 4.260850 5.276287 5.281755 4.282810 37 H 1.085933 2.137038 3.392482 3.874780 3.403108 38 H 2.151533 1.085299 2.155801 3.407510 3.875745 39 H 3.874461 3.407830 2.155227 1.085321 2.151491 40 H 3.396143 3.875258 3.398762 2.147611 1.084784 41 H 8.201187 8.984828 8.615146 7.358819 6.388924 42 H 11.867742 12.855409 12.693248 11.503303 10.395765 43 H 10.993414 12.148469 12.261805 11.229208 9.973640 44 H 7.021555 8.176253 8.502495 7.744086 6.517068 45 H 5.322022 6.427566 6.750320 6.055979 4.870746 46 H 6.428633 7.406343 7.268487 6.097792 4.870929 47 H 6.816181 7.962289 8.091319 7.102927 5.792521 48 H 7.825499 8.918103 8.899829 7.773460 6.496772 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572518 5.487805 6.306660 7.116667 7.182799 33 H 2.988846 3.375680 3.749596 3.806169 3.455996 34 H 3.193798 3.607862 4.995315 5.875789 5.633275 35 H 2.757445 4.045534 5.007916 5.057093 4.096284 36 H 7.271878 8.299514 9.595144 10.015008 9.187148 37 H 8.269016 9.081564 10.453705 11.093208 10.445706 38 H 9.985882 10.563161 11.948815 12.775421 12.310880 39 H 8.113557 8.153207 9.441390 10.573010 10.549790 40 H 5.869906 6.113149 7.459845 8.462229 8.294077 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909119 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711038 3.937356 4.861269 4.910228 3.989812 45 H 3.451597 4.468901 5.684877 6.099065 5.399105 46 H 3.329177 3.690999 4.799404 5.505240 5.269511 47 H 4.015023 4.757834 5.695495 6.020353 5.451506 48 H 2.668053 3.213102 3.981318 4.302176 3.906043 31 32 33 34 35 31 C 0.000000 32 H 6.463818 0.000000 33 H 3.022518 4.157392 0.000000 34 H 4.431307 4.801490 4.800501 0.000000 35 H 2.815171 7.095040 4.787452 3.515753 0.000000 36 H 7.816384 8.573370 8.516728 5.222642 5.213464 37 H 9.065343 8.091947 9.152753 5.584645 6.806786 38 H 10.964846 8.787613 10.748143 6.964740 8.935655 39 H 9.405125 7.115839 9.322439 4.986316 8.067516 40 H 7.095445 6.261236 7.435915 2.746023 5.605083 41 H 3.370409 5.086493 3.912978 3.164193 4.529355 42 H 3.392303 7.889827 4.568319 6.930098 6.067754 43 H 2.136292 7.999275 4.032759 6.554433 4.565192 44 H 2.767148 5.160301 2.733750 3.624897 2.602210 45 H 4.082667 4.580547 3.813335 2.538085 3.037053 46 H 4.264509 7.234673 6.099716 2.666843 3.062577 47 H 4.444920 8.479468 6.764936 3.925621 2.525946 48 H 3.092534 7.762168 5.617752 3.760370 2.483207 36 37 38 39 40 36 H 0.000000 37 H 2.332118 0.000000 38 H 4.731545 2.467807 0.000000 39 H 6.295509 4.960006 4.299971 0.000000 40 H 4.745954 4.296819 4.960503 2.483324 0.000000 41 H 8.201469 8.747181 10.021736 7.306383 5.430291 42 H 11.083508 12.177770 13.846532 11.550713 9.485073 43 H 9.693781 11.089241 13.060158 11.512345 9.211478 44 H 5.998585 7.016833 8.976117 8.272472 6.091621 45 H 4.750866 5.400763 7.237244 6.648714 4.585165 46 H 5.826123 6.875086 8.439816 6.316612 3.971258 47 H 5.438016 7.020847 8.906520 7.506645 5.104590 48 H 6.734671 8.116833 9.916698 8.029386 5.640496 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423402 5.904998 4.471800 0.000000 45 H 4.544542 7.153854 6.047073 1.775766 0.000000 46 H 3.529362 6.472035 6.104766 4.763952 4.384938 47 H 4.925213 6.947024 6.033108 4.946526 4.831947 48 H 3.566713 5.209887 4.607581 4.432730 4.734047 46 47 48 46 H 0.000000 47 H 1.777605 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344518 0.0740584 0.0661408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9097510062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8554036286 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000549 0.000216 -0.000327 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156624 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004258 0.000000284 -0.000030279 2 9 0.000001657 0.000000008 -0.000004727 3 9 0.000007189 -0.000000350 -0.000003927 4 8 0.000001076 0.000001429 -0.000015161 5 7 -0.000000749 0.000011944 0.000007807 6 7 0.000000371 0.000000670 -0.000006696 7 7 0.000005911 0.000003466 0.000000624 8 7 -0.000005796 0.000011825 0.000003837 9 7 0.035472565 -0.020841720 0.031752753 10 6 -0.000003144 0.000000774 -0.000001165 11 6 -0.000002595 -0.000006430 0.000001900 12 6 -0.000006594 -0.000009476 0.000001503 13 6 -0.000001636 -0.000016206 0.000000194 14 6 0.000000665 -0.000011026 -0.000002404 15 6 -0.000003665 0.000003140 -0.000002373 16 6 -0.000022833 0.000013635 0.000001586 17 6 0.000030282 -0.000001134 -0.000003269 18 6 -0.000042578 0.000003540 -0.000008997 19 6 -0.034516283 0.020284497 -0.030898534 20 6 0.000092664 -0.000048259 0.000084424 21 6 -0.000080905 0.000048624 -0.000153177 22 6 0.000460653 -0.000214304 -0.000206724 23 6 -0.001132400 0.000664304 -0.001017352 24 6 -0.000086632 -0.000007301 0.000546487 25 6 -0.000142086 0.000082897 -0.000051651 26 6 0.000010579 0.000016406 0.000008735 27 6 -0.000005112 -0.000007196 -0.000004620 28 6 -0.000006157 0.000002033 0.000004086 29 6 0.000001637 -0.000001086 -0.000000905 30 6 -0.000000721 -0.000000266 -0.000000128 31 6 -0.000000327 0.000002538 0.000002269 32 1 -0.000001096 0.000001352 0.000001277 33 1 -0.000001807 0.000001954 0.000002315 34 1 -0.000003959 -0.000001591 0.000016385 35 1 0.000005179 0.000004605 -0.000000731 36 1 0.000003039 -0.000001443 -0.000003970 37 1 -0.000014177 0.000005560 -0.000014315 38 1 -0.000011651 0.000001477 0.000018123 39 1 0.000014831 -0.000003784 -0.000013673 40 1 -0.000015094 0.000005675 -0.000006596 41 1 0.000000430 0.000001459 0.000002188 42 1 0.000001002 0.000000831 0.000000093 43 1 0.000000371 0.000000129 -0.000000247 44 1 -0.000000687 -0.000001578 -0.000001313 45 1 -0.000000946 -0.000000521 -0.000001082 46 1 0.000000511 -0.000000785 0.000001334 47 1 0.000000849 0.000001011 -0.000000118 48 1 0.000002431 -0.000001613 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035472565 RMS 0.006044928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970473 RMS 0.003224505 Search for a local minimum. Step number 110 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313757 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86070 -0.00001 0.00000 -0.00001 -0.00001 1.86070 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85830 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89993 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86861 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A26 1.93039 0.00000 0.00000 0.00000 0.00000 1.93039 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 -0.00001 0.00000 -0.00001 -0.00001 1.91476 A29 1.89029 0.00000 0.00000 0.00000 0.00000 1.89029 A30 1.91565 0.00001 0.00000 0.00000 0.00000 1.91565 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11215 -0.00001 0.00000 -0.00001 -0.00001 2.11214 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24373 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20935 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08910 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07664 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09494 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08018 0.00003 0.00000 0.00003 0.00003 2.08021 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09717 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07890 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D2 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13983 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10424 -0.00000 0.00000 -0.00000 -0.00000 -3.10424 D5 1.19114 -0.00000 0.00000 -0.00000 -0.00000 1.19114 D6 -0.92691 -0.00000 0.00000 -0.00000 -0.00000 -0.92691 D7 -3.03046 -0.00000 0.00000 -0.00000 -0.00000 -3.03047 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04834 -0.00000 0.00000 -0.00000 -0.00000 3.04834 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03852 0.00000 0.00000 0.00000 0.00000 -3.03852 D13 0.10592 0.00000 0.00000 0.00000 0.00000 0.10593 D14 -1.58820 0.00000 0.00000 0.00000 0.00000 -1.58820 D15 2.55478 0.00000 0.00000 0.00000 0.00000 2.55478 D16 0.50252 0.00000 0.00000 0.00000 0.00000 0.50253 D17 1.42445 0.00000 0.00000 0.00000 0.00000 1.42445 D18 -0.71575 0.00000 0.00000 0.00000 0.00000 -0.71575 D19 -2.76801 0.00000 0.00000 0.00000 0.00000 -2.76801 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00602 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13186 0.00000 0.00000 0.00000 0.00000 3.13186 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D30 0.88135 0.00001 0.00000 0.00001 0.00001 0.88135 D31 3.00779 0.00000 0.00000 0.00000 0.00000 3.00779 D32 -1.16139 0.00001 0.00000 0.00000 0.00000 -1.16139 D33 3.01129 0.00000 0.00000 0.00000 0.00000 3.01130 D34 -1.14545 -0.00000 0.00000 -0.00000 -0.00000 -1.14545 D35 0.96855 0.00000 0.00000 0.00000 0.00000 0.96855 D36 -1.17276 0.00000 0.00000 0.00000 0.00000 -1.17275 D37 0.95369 -0.00000 0.00000 -0.00000 -0.00000 0.95368 D38 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D39 -1.02034 -0.00000 0.00000 -0.00000 -0.00000 -1.02034 D40 1.09906 0.00000 0.00000 0.00000 0.00000 1.09906 D41 -3.11886 0.00000 0.00000 0.00000 0.00000 -3.11886 D42 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D43 -1.02291 0.00000 0.00000 0.00000 0.00000 -1.02291 D44 1.04236 0.00000 0.00000 0.00000 0.00000 1.04236 D45 1.04590 0.00000 0.00000 0.00000 0.00000 1.04590 D46 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D47 -1.05262 0.00000 0.00000 0.00000 0.00000 -1.05262 D48 -0.04949 0.00001 0.00000 0.00001 0.00001 -0.04949 D49 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D50 2.02665 0.00001 0.00000 0.00001 0.00001 2.02665 D51 -1.06789 0.00000 0.00000 0.00000 0.00000 -1.06788 D52 -2.15210 0.00001 0.00000 0.00001 0.00001 -2.15209 D53 1.03655 0.00000 0.00000 0.00000 0.00000 1.03655 D54 0.99798 -0.00000 0.00000 -0.00000 -0.00000 0.99797 D55 3.09722 -0.00000 0.00000 -0.00000 -0.00000 3.09722 D56 -1.08702 -0.00000 0.00000 -0.00000 -0.00000 -1.08702 D57 -1.12090 0.00001 0.00000 0.00001 0.00001 -1.12089 D58 0.97835 0.00000 0.00000 0.00000 0.00000 0.97835 D59 3.07729 0.00000 0.00000 0.00000 0.00000 3.07730 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D61 -1.10021 -0.00000 0.00000 -0.00000 -0.00000 -1.10021 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33486 0.00001 0.00000 0.00001 0.00001 2.33487 D64 -0.80384 0.00001 0.00000 0.00001 0.00001 -0.80383 D65 -1.81666 0.00001 0.00000 0.00001 0.00001 -1.81665 D66 1.32783 0.00001 0.00000 0.00001 0.00001 1.32783 D67 0.27231 0.00001 0.00000 0.00001 0.00001 0.27232 D68 -2.86639 0.00001 0.00000 0.00001 0.00001 -2.86638 D69 -0.01436 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D71 3.09559 0.00000 0.00000 0.00000 0.00000 3.09560 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84542 0.00001 0.00000 0.00000 0.00000 2.84542 D74 -0.29567 0.00001 0.00000 0.00001 0.00001 -0.29567 D75 -0.31113 0.00001 0.00000 0.00001 0.00001 -0.31112 D76 2.83096 0.00001 0.00000 0.00001 0.00001 2.83097 D77 3.12839 0.00000 0.00000 0.00000 0.00000 3.12839 D78 -0.03723 0.00000 0.00000 0.00000 0.00000 -0.03723 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10386 0.00000 0.00000 0.00000 0.00000 3.10386 D81 -3.13178 -0.00000 0.00000 -0.00000 -0.00000 -3.13178 D82 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D83 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D84 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13768 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11071 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01087 -0.00000 0.00000 -0.00000 -0.00000 0.01087 D92 -3.12724 -0.00000 0.00000 -0.00000 -0.00000 -3.12724 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09772 -0.00000 0.00000 -0.00000 -0.00000 -3.09773 D102 0.02912 -0.00000 0.00000 -0.00000 -0.00000 0.02912 D103 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03514 0.00000 0.00000 0.00000 0.00000 -0.03513 D106 3.09484 0.00000 0.00000 0.00000 0.00000 3.09484 D107 -3.13096 -0.00000 0.00000 -0.00000 -0.00000 -3.13096 D108 -0.00098 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13156 0.00000 0.00000 0.00000 0.00000 3.13156 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.015229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997398 7.964138 6.677177 2 9 0 -2.064323 10.762957 2.811133 3 9 0 2.429994 9.544921 0.020496 4 8 0 1.047344 8.400396 4.456764 5 7 0 1.087477 11.117453 5.117193 6 7 0 2.049729 10.817092 6.013191 7 7 0 2.793791 12.358196 4.529104 8 7 0 -0.522565 7.364622 6.468668 9 7 0 3.815895 4.328669 11.957955 10 6 0 3.046647 11.589136 5.619274 11 6 0 1.552283 12.026688 4.237056 12 6 0 -0.157285 10.397107 5.118544 13 6 0 -0.093929 9.162294 4.175719 14 6 0 -1.385910 8.298865 4.349945 15 6 0 -1.353085 7.072519 3.430950 16 6 0 -1.511526 7.858413 5.779830 17 6 0 -2.202418 7.297627 8.044800 18 6 0 -0.884964 7.047973 7.757370 19 6 0 3.018287 4.797491 11.243782 20 6 0 0.116140 6.480701 8.667201 21 6 0 -0.084524 6.467495 10.054662 22 6 0 0.861897 5.914627 10.902575 23 6 0 2.039054 5.368578 10.371596 24 6 0 2.254913 5.387657 8.987266 25 6 0 1.299948 5.939619 8.146974 26 6 0 0.035799 9.647414 2.740948 27 6 0 1.181149 9.353290 2.001957 28 6 0 1.318563 9.842058 0.710180 29 6 0 0.345124 10.629962 0.110752 30 6 0 -0.802642 10.931076 0.838039 31 6 0 -0.936828 10.439171 2.127065 32 1 0 3.991594 11.602211 6.144377 33 1 0 0.956828 12.408601 3.419708 34 1 0 0.910625 8.008689 5.338955 35 1 0 -2.250721 8.920235 4.099831 36 1 0 -2.740484 7.102902 8.961696 37 1 0 -0.979223 6.913578 10.478670 38 1 0 0.705544 5.909437 11.976550 39 1 0 3.169513 4.967399 8.581268 40 1 0 1.459030 5.952051 7.073988 41 1 0 1.964134 8.753980 2.449877 42 1 0 0.489820 10.996620 -0.899757 43 1 0 -1.596021 11.542240 0.420475 44 1 0 -0.967509 11.065714 4.822180 45 1 0 -0.326000 10.072540 6.147101 46 1 0 -0.459517 6.479587 3.637024 47 1 0 -2.236119 6.446944 3.587001 48 1 0 -1.327490 7.382077 2.382845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863159 0.000000 3 F 8.733090 5.428642 0.000000 4 O 4.634705 4.239371 4.785618 0.000000 5 N 5.391024 3.921405 5.500140 2.796458 0.000000 6 N 5.835556 5.213591 6.138030 3.044283 1.348687 7 N 7.580226 5.394208 5.326764 4.326603 2.190160 8 N 2.554935 5.225252 7.419585 2.754124 4.301448 9 N 9.355437 12.634927 13.100875 8.972831 10.016380 10 C 7.126728 5.889842 5.992111 3.939125 2.076757 11 C 6.569483 4.087800 4.970807 3.667865 1.348109 12 C 4.051533 3.015757 5.780167 2.424033 1.438169 13 C 4.015346 2.882130 4.876728 1.400707 2.470777 14 C 2.850429 2.983276 5.904059 2.437713 3.827630 15 C 3.746564 3.809116 5.661771 2.928756 5.016098 16 C 1.739030 4.189883 7.179820 2.931222 4.220810 17 C 1.716573 6.278443 9.534098 4.964982 5.829695 18 C 2.543335 6.297400 8.779688 4.056705 5.236575 19 C 8.189628 11.512136 12.200260 7.932790 9.011384 20 C 3.981821 7.575333 9.460913 4.720185 5.919926 21 C 4.704484 8.650971 10.792490 6.029402 6.882898 22 C 6.078538 9.876259 11.578324 6.910999 7.784017 23 C 6.763986 10.153700 11.168704 6.720167 7.846261 24 C 6.289796 9.257119 9.885163 5.573173 7.012198 25 C 4.972541 7.940662 8.961856 4.442621 6.002889 26 C 5.246675 2.379049 3.625402 2.349958 2.985562 27 C 6.422436 3.629741 2.350005 2.636663 3.581304 28 C 7.599945 4.087295 1.341355 4.023536 4.593670 29 C 7.835625 3.621489 2.352051 4.934765 5.084604 30 C 6.907620 2.348021 3.611058 4.787689 4.681714 31 C 5.574519 1.357952 4.070971 3.677096 3.674063 32 H 7.897181 6.963404 6.646274 4.665647 3.118332 33 H 6.782350 3.493689 4.682470 4.141182 2.136724 34 H 4.131037 4.777676 5.740601 0.974878 3.121677 35 H 2.848572 2.256349 6.240216 3.357807 4.123876 36 H 2.454946 7.189063 10.613311 6.027068 6.749082 37 H 4.430355 8.647906 11.310178 6.525408 7.119638 38 H 6.783577 10.734695 12.614979 7.928989 8.620909 39 H 7.115954 9.709583 9.735883 5.770668 7.359202 40 H 4.905680 7.330127 7.975164 3.607456 5.536106 41 H 6.565875 4.516078 2.597019 2.234529 3.670028 42 H 8.875053 4.510982 2.592020 5.978590 6.047767 43 H 7.342547 2.557701 4.511991 5.757620 5.425934 44 H 4.145026 2.310622 6.075526 3.361114 2.076698 45 H 3.444228 3.824543 6.738633 2.745793 2.037270 46 H 4.229333 4.648092 5.552011 2.575289 5.108218 47 H 3.525707 4.388559 6.640032 3.918366 5.933079 48 H 4.644209 3.486646 4.937334 3.313299 5.221279 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329400 6.300469 0.000000 9 N 8.975477 10.986620 7.627026 0.000000 10 C 1.321010 1.357889 5.595290 9.668764 0.000000 11 C 2.205727 1.317775 5.569556 11.135336 2.082091 12 C 2.418200 3.591957 3.339495 9.969435 3.454974 13 C 3.272603 4.321759 2.944990 9.960615 4.223344 14 C 4.572907 5.829251 2.471267 10.035091 5.664332 15 C 5.680575 6.807415 3.162723 10.341996 6.674296 16 C 4.635814 6.352016 1.302448 8.888742 5.892454 17 C 5.881736 7.932942 2.304470 7.768371 7.200896 18 C 5.085355 7.221731 1.375628 6.865683 6.375828 19 C 8.033231 10.114424 6.475300 1.168766 8.818296 20 C 5.439378 7.670633 2.454141 5.398934 6.631278 21 C 6.309320 8.574197 3.722374 4.838427 7.463786 22 C 7.025039 9.266764 4.866081 3.514996 8.055212 23 C 6.977257 9.141067 5.077296 2.599060 7.892728 24 C 6.194028 8.291804 4.238645 3.518965 7.101306 25 C 5.376332 7.517891 2.858129 4.842389 6.430962 26 C 4.016420 4.260558 4.406677 11.292980 4.595678 27 C 4.357424 4.244590 5.177736 11.459084 4.643713 28 C 5.441252 4.805354 6.533577 12.772884 5.489787 29 C 6.146502 5.338970 7.199891 13.860331 6.209836 30 C 5.910263 5.347425 6.670984 13.732268 6.173352 31 C 4.915722 4.834249 5.336101 12.512913 5.420887 32 H 2.098681 2.148337 6.199997 9.313054 1.081124 33 H 3.233185 2.146562 6.076717 12.097984 3.142763 34 H 3.104719 4.808366 1.935228 8.111368 4.178609 35 H 5.074730 6.119718 3.319313 10.937843 6.123222 36 H 6.740552 8.825769 3.347066 7.723992 8.049160 37 H 6.659766 8.903754 4.061045 5.644750 7.853802 38 H 7.839232 10.070338 5.827742 3.489048 8.840514 39 H 6.485973 8.437126 4.882746 3.496827 7.255061 40 H 5.014263 7.021162 2.507686 5.660682 6.034355 41 H 4.118369 4.242863 4.925918 10.649692 4.388055 42 H 7.089034 6.052661 8.277078 14.860858 7.027532 43 H 6.715341 6.067706 7.428690 14.643697 6.970228 44 H 3.253313 3.987954 4.075166 10.917326 4.125867 45 H 2.493267 4.192283 2.734019 9.160424 3.735427 46 H 5.545848 6.777748 2.967401 9.599140 6.506151 47 H 6.584306 7.818596 3.475976 10.544517 7.647215 48 H 6.031944 6.808314 4.164392 11.289838 6.878001 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304321 1.554894 0.000000 14 C 4.747883 2.550076 1.563675 0.000000 15 C 5.799548 3.915456 2.550943 1.532825 0.000000 16 C 5.398296 2.952327 2.506563 1.501449 2.481929 17 C 7.138677 4.727823 4.784610 3.914219 4.696770 18 C 6.566612 4.325461 4.233711 3.664181 4.351741 19 C 10.173725 8.885859 8.871015 8.898403 9.237153 20 C 7.242008 5.292066 5.235311 4.919408 5.470575 21 C 8.211474 6.309707 6.467147 6.131176 6.771178 22 C 9.069899 7.388258 7.530705 7.326266 7.878580 23 C 9.066419 7.596351 7.571709 7.521785 7.910916 24 C 8.193590 6.773499 6.551024 6.575368 6.835865 25 C 7.239030 5.582482 5.300886 5.215104 5.528375 26 C 3.193589 2.500456 1.520111 2.535491 3.005858 27 C 3.504349 3.548813 2.527360 3.635197 3.696793 28 C 4.155248 4.681867 3.803574 4.789939 4.712816 29 C 4.520450 5.038315 4.344051 5.138215 5.153933 30 C 4.277774 4.361689 3.843303 4.427440 4.681307 31 C 3.628767 3.091667 2.556927 3.118298 3.634244 32 H 3.125427 4.440473 5.149787 6.561223 7.513081 33 H 1.080963 2.858916 3.494876 4.821172 5.814602 34 H 4.215475 2.625557 1.921731 2.517224 3.105041 35 H 4.912405 2.757064 2.171659 1.093871 2.160371 36 H 8.061870 5.682827 5.843879 4.953125 5.702189 37 H 8.456368 6.445270 6.750382 6.296482 7.059418 38 H 9.901388 8.241110 8.489593 8.261274 8.866678 39 H 8.445187 7.248432 6.903337 7.053698 7.170161 40 H 6.705080 5.118081 4.595356 4.584935 4.736577 41 H 3.751566 3.784451 2.716776 3.878168 3.846265 42 H 5.345720 6.082608 5.428257 6.193191 6.127797 43 H 4.971197 5.045111 4.692790 5.099447 5.394477 44 H 2.759564 1.091481 2.191818 2.837873 4.246151 45 H 3.315859 1.091668 2.183747 2.738449 4.175225 46 H 5.931080 4.199191 2.760573 2.162460 1.092016 47 H 6.775552 4.719212 3.508374 2.175901 1.093364 48 H 5.770927 4.236016 2.811626 2.171035 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433496 0.000000 18 C 2.227119 1.371360 0.000000 19 C 7.729374 6.613617 5.696939 0.000000 20 C 3.589471 2.535835 1.466901 4.230181 0.000000 21 C 4.716479 3.035480 2.501041 3.718920 1.401958 22 C 5.971093 4.412435 3.772043 2.452435 2.423528 23 C 6.315870 5.208194 4.266664 1.430297 2.799889 24 C 5.529769 4.940043 3.758739 2.454160 2.423126 25 C 4.146025 3.757817 2.480742 3.721205 1.401716 26 C 3.850914 6.217874 5.724455 10.233044 6.719747 27 C 4.874165 7.224280 6.535143 10.466218 7.335632 28 C 6.135601 8.524558 7.894639 11.802267 8.721166 29 C 6.577771 8.974605 8.533143 12.849431 9.512183 30 C 5.862173 8.191381 7.934885 12.668854 9.052391 31 C 4.509244 6.818401 6.572917 11.427424 7.716969 32 H 6.665827 7.778614 6.864667 8.558942 6.900265 33 H 5.689214 7.582504 7.137495 11.108319 7.961341 34 H 2.466529 4.185479 3.161620 7.044219 3.747423 35 H 2.120441 4.265908 4.329925 9.787518 5.693349 36 H 3.493624 1.080802 2.212776 6.609560 2.938395 37 H 4.822360 2.750894 2.726246 4.587299 2.160699 38 H 6.863909 5.083500 4.650533 2.668737 3.409623 39 H 6.173990 5.880085 4.631024 2.672212 3.408894 40 H 3.759423 4.019857 2.676259 4.599073 2.149686 41 H 4.896002 7.126309 6.260774 9.700403 6.872991 42 H 7.646608 10.046681 9.613932 13.866791 10.585833 43 H 6.503876 8.747273 8.633311 13.561986 9.826452 44 H 3.391139 5.109673 4.976384 9.819072 6.081187 45 H 2.538250 3.849979 3.471802 8.061424 4.409954 46 H 2.756719 4.809925 4.181066 8.531549 5.063009 47 H 2.706618 4.538366 4.424798 9.431638 5.598455 48 H 3.435153 5.729779 5.403053 10.202063 6.510736 21 22 23 24 25 21 C 0.000000 22 C 1.385760 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788970 2.426232 1.401189 0.000000 25 C 2.415510 2.790313 2.412739 1.386619 0.000000 26 C 7.976012 9.012673 8.974868 7.879497 6.676147 27 C 8.647300 9.547110 9.309393 8.103934 7.030541 28 C 10.033727 10.932436 10.671181 9.446088 8.398529 29 C 10.788516 11.788336 11.654891 10.484348 9.353709 30 C 10.265738 11.367952 11.397602 10.319304 9.097036 31 C 8.907717 10.035759 10.126158 9.097656 7.841456 32 H 7.633504 8.048855 7.780744 7.051153 6.581817 33 H 8.966815 9.908279 9.952984 9.054081 8.019508 34 H 5.059989 5.944857 5.794050 4.689039 3.509643 35 H 6.794730 8.062220 8.387578 7.527739 6.153916 36 H 2.941503 4.261004 5.276332 5.281734 4.282767 37 H 1.085937 2.137129 3.392416 3.874579 3.402943 38 H 2.151578 1.085309 2.155609 3.407142 3.875549 39 H 3.874266 3.407462 2.155031 1.085331 2.151534 40 H 3.395977 3.875054 3.398689 2.147697 1.084786 41 H 8.201083 8.984706 8.615114 7.358949 6.388950 42 H 11.867693 12.855354 12.693242 11.503444 10.395812 43 H 10.993417 12.148489 12.261838 11.229358 9.973704 44 H 7.021549 8.176284 8.502517 7.744177 6.517091 45 H 5.322000 6.427586 6.750340 6.056052 4.870753 46 H 6.428595 7.406317 7.268539 6.097994 4.871029 47 H 6.816188 7.962329 8.091397 7.103121 5.792625 48 H 7.825484 8.918106 8.899885 7.773654 6.496869 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391756 0.000000 31 C 1.396328 2.383404 2.729632 2.396940 1.386205 32 H 5.572511 5.487794 6.306642 7.116646 7.182781 33 H 2.988840 3.375687 3.749605 3.806171 3.455985 34 H 3.193804 3.607865 4.995319 5.875796 5.633283 35 H 2.757448 4.045534 5.007921 5.057106 4.096303 36 H 7.271863 8.299484 9.595122 10.015006 9.187163 37 H 8.269006 9.081523 10.453670 11.093202 10.445728 38 H 9.985858 10.563088 11.948740 12.775383 12.310886 39 H 8.113695 8.153341 9.441523 10.573147 10.549932 40 H 5.869968 6.113194 7.459889 8.462286 8.294149 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711038 3.937358 4.861276 4.910239 3.989823 45 H 3.451595 4.468897 5.684877 6.099069 5.399112 46 H 3.329177 3.690990 4.799396 5.505239 5.269517 47 H 4.015025 4.757829 5.695495 6.020362 5.451522 48 H 2.668060 3.213102 3.981320 4.302185 3.906057 31 32 33 34 35 31 C 0.000000 32 H 6.463807 0.000000 33 H 3.022502 4.157390 0.000000 34 H 4.431316 4.801508 4.800508 0.000000 35 H 2.815188 7.095045 4.787446 3.515743 0.000000 36 H 7.816396 8.573328 8.516701 5.222576 5.213473 37 H 9.065368 8.091873 9.152733 5.584573 6.806832 38 H 10.964863 8.787493 10.748108 6.964666 8.935721 39 H 9.405268 7.115827 9.322509 4.986443 8.067660 40 H 7.095521 6.261179 7.435927 2.746060 5.605174 41 H 3.370408 5.086486 3.912991 3.164192 4.529347 42 H 3.392304 7.889803 4.568322 6.930104 6.067769 43 H 2.136293 7.999255 4.032743 6.554441 4.565216 44 H 2.767155 5.160304 2.733743 3.624893 2.602211 45 H 4.082673 4.580559 3.813333 2.538074 3.037050 46 H 4.264517 7.234673 6.099711 2.666835 3.062574 47 H 4.444934 8.479467 6.764928 3.925607 2.525940 48 H 3.092549 7.762172 5.617752 3.760371 2.483208 36 37 38 39 40 36 H 0.000000 37 H 2.332186 0.000000 38 H 4.731682 2.467871 0.000000 39 H 6.295488 4.959815 4.299595 0.000000 40 H 4.745927 4.296681 4.960309 2.483382 0.000000 41 H 8.201419 8.747110 10.021625 7.306511 5.430316 42 H 11.083509 12.177763 13.846488 11.550849 9.485128 43 H 9.693811 11.089284 13.060188 11.512489 9.211557 44 H 5.998576 7.016854 8.976152 8.272554 6.091656 45 H 4.750834 5.400761 7.237263 6.648778 4.585180 46 H 5.826102 6.875067 8.439794 6.316813 3.971377 47 H 5.438016 7.020871 8.906561 7.506839 5.104716 48 H 6.734670 8.116844 9.916707 8.029581 5.640611 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423400 5.905011 4.471813 0.000000 45 H 4.544533 7.153859 6.047083 1.775766 0.000000 46 H 3.529344 6.472033 6.104775 4.763950 4.384931 47 H 4.925199 6.947035 6.033129 4.946522 4.831937 48 H 3.566707 5.209895 4.607597 4.432733 4.734047 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343052 0.0740044 0.0660881 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0235976140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9692311892 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000244 0.000363 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245580 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003016 -0.000015450 0.000002809 2 9 -0.000001199 -0.000001874 0.000000239 3 9 -0.000000683 0.000001313 0.000001797 4 8 -0.000003525 -0.000008913 -0.000000959 5 7 -0.000007765 0.000009370 0.000006745 6 7 0.000001512 -0.000004093 -0.000001778 7 7 -0.000002605 -0.000000622 0.000000319 8 7 0.000002019 -0.000001047 -0.000000533 9 7 -0.009854911 0.005791709 -0.008821705 10 6 -0.000000274 0.000000306 0.000001165 11 6 0.000001127 -0.000000798 -0.000002278 12 6 -0.000000328 -0.000005549 -0.000000343 13 6 0.000002985 -0.000006763 -0.000002142 14 6 -0.000000909 -0.000007443 -0.000005002 15 6 -0.000005519 -0.000002479 0.000000762 16 6 0.000008990 0.000005116 0.000002090 17 6 -0.000005020 0.000011194 0.000003853 18 6 0.000010649 -0.000009350 -0.000001150 19 6 0.009588845 -0.005634643 0.008585715 20 6 -0.000026209 0.000014997 -0.000022746 21 6 0.000017440 -0.000023531 0.000041033 22 6 -0.000127972 0.000061275 0.000057538 23 6 0.000314143 -0.000185090 0.000282911 24 6 0.000024193 0.000002393 -0.000151488 25 6 0.000045230 -0.000010975 0.000015570 26 6 0.000007297 0.000015770 0.000005460 27 6 -0.000003774 -0.000009091 -0.000003006 28 6 0.000002546 0.000000027 -0.000000787 29 6 -0.000000267 -0.000000477 -0.000000107 30 6 0.000000338 -0.000000728 -0.000000449 31 6 0.000002281 0.000002295 0.000000438 32 1 -0.000001331 0.000001321 0.000001359 33 1 -0.000001640 0.000002578 0.000002068 34 1 0.000005125 0.000009155 -0.000000192 35 1 0.000004625 0.000006023 -0.000000544 36 1 -0.000001602 -0.000000034 0.000000018 37 1 0.000001926 -0.000004968 0.000003606 38 1 0.000001422 -0.000002237 -0.000005289 39 1 -0.000003411 0.000002538 0.000004368 40 1 0.000004030 -0.000003364 0.000001927 41 1 0.000001453 0.000001847 0.000000521 42 1 0.000000992 0.000000773 0.000000408 43 1 0.000000552 0.000000073 -0.000000097 44 1 -0.000001400 -0.000001962 -0.000001726 45 1 0.000000236 0.000002463 0.000001140 46 1 0.000000670 -0.000000644 0.000000116 47 1 0.000000580 -0.000000433 -0.000002030 48 1 0.000002153 0.000000022 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009854911 RMS 0.001679459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438908 RMS 0.000895864 Search for a local minimum. Step number 111 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313931 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59955 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86070 0.00000 0.00000 0.00000 0.00000 1.86070 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89901 0.00000 0.00000 0.00000 0.00000 1.89902 A26 1.93039 -0.00000 0.00000 -0.00001 -0.00001 1.93039 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 0.00000 0.00000 0.00001 0.00001 1.91477 A29 1.89029 -0.00000 0.00000 -0.00000 -0.00000 1.89029 A30 1.91565 -0.00000 0.00000 -0.00001 -0.00001 1.91565 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A44 2.24373 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07664 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10781 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08021 -0.00001 0.00000 -0.00003 -0.00003 2.08018 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07890 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D2 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13983 D3 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00848 D4 -3.10424 -0.00000 0.00000 -0.00000 -0.00000 -3.10425 D5 1.19114 -0.00001 0.00000 -0.00002 -0.00002 1.19112 D6 -0.92691 -0.00001 0.00000 -0.00002 -0.00002 -0.92694 D7 -3.03047 -0.00000 0.00000 -0.00002 -0.00002 -3.03048 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04834 -0.00000 0.00000 -0.00001 -0.00001 3.04833 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03852 0.00000 0.00000 0.00001 0.00001 -3.03851 D13 0.10593 0.00000 0.00000 0.00001 0.00001 0.10594 D14 -1.58820 0.00000 0.00000 0.00001 0.00001 -1.58818 D15 2.55478 0.00000 0.00000 0.00001 0.00001 2.55479 D16 0.50253 0.00000 0.00000 0.00002 0.00002 0.50254 D17 1.42445 0.00000 0.00000 0.00000 0.00000 1.42446 D18 -0.71575 0.00000 0.00000 0.00000 0.00000 -0.71575 D19 -2.76801 0.00000 0.00000 0.00000 0.00000 -2.76800 D20 -0.00602 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13186 0.00000 0.00000 0.00001 0.00001 3.13187 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14072 D30 0.88135 0.00000 0.00000 0.00000 0.00000 0.88135 D31 3.00779 0.00000 0.00000 0.00001 0.00001 3.00780 D32 -1.16139 0.00000 0.00000 0.00000 0.00000 -1.16139 D33 3.01130 0.00000 0.00000 0.00000 0.00000 3.01130 D34 -1.14545 0.00000 0.00000 0.00001 0.00001 -1.14544 D35 0.96855 0.00000 0.00000 0.00000 0.00000 0.96856 D36 -1.17275 0.00000 0.00000 0.00000 0.00000 -1.17275 D37 0.95368 0.00000 0.00000 0.00001 0.00001 0.95369 D38 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D39 -1.02034 0.00000 0.00000 0.00001 0.00001 -1.02033 D40 1.09906 0.00000 0.00000 0.00001 0.00001 1.09907 D41 -3.11886 0.00000 0.00000 0.00001 0.00001 -3.11885 D42 3.14088 0.00000 0.00000 0.00001 0.00001 3.14089 D43 -1.02291 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04236 0.00000 0.00000 0.00001 0.00001 1.04237 D45 1.04590 0.00000 0.00000 0.00001 0.00001 1.04591 D46 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D47 -1.05262 0.00000 0.00000 0.00001 0.00001 -1.05262 D48 -0.04949 0.00001 0.00000 0.00002 0.00002 -0.04947 D49 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D50 2.02665 0.00001 0.00000 0.00002 0.00002 2.02667 D51 -1.06788 0.00000 0.00000 0.00001 0.00001 -1.06788 D52 -2.15209 0.00001 0.00000 0.00002 0.00002 -2.15207 D53 1.03655 0.00000 0.00000 0.00001 0.00001 1.03656 D54 0.99797 0.00000 0.00000 0.00001 0.00001 0.99798 D55 3.09722 0.00000 0.00000 0.00001 0.00001 3.09723 D56 -1.08702 0.00000 0.00000 0.00001 0.00001 -1.08701 D57 -1.12089 -0.00000 0.00000 -0.00000 -0.00000 -1.12090 D58 0.97835 -0.00000 0.00000 -0.00000 -0.00000 0.97835 D59 3.07730 -0.00000 0.00000 -0.00000 -0.00000 3.07730 D60 3.08373 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10021 0.00000 0.00000 0.00000 0.00000 -1.10020 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33487 0.00001 0.00000 0.00004 0.00004 2.33491 D64 -0.80383 0.00001 0.00000 0.00002 0.00002 -0.80380 D65 -1.81665 0.00001 0.00000 0.00004 0.00004 -1.81661 D66 1.32783 0.00001 0.00000 0.00003 0.00003 1.32786 D67 0.27232 0.00001 0.00000 0.00004 0.00004 0.27236 D68 -2.86638 0.00001 0.00000 0.00002 0.00002 -2.86635 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D71 3.09560 0.00000 0.00000 0.00000 0.00000 3.09560 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84542 0.00001 0.00000 0.00004 0.00004 2.84546 D74 -0.29567 0.00001 0.00000 0.00004 0.00004 -0.29562 D75 -0.31112 0.00001 0.00000 0.00004 0.00004 -0.31108 D76 2.83097 0.00001 0.00000 0.00005 0.00005 2.83102 D77 3.12839 0.00000 0.00000 0.00000 0.00000 3.12840 D78 -0.03723 0.00000 0.00000 0.00001 0.00001 -0.03722 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01370 D80 3.10386 0.00000 0.00000 0.00000 0.00000 3.10387 D81 -3.13178 -0.00000 0.00000 -0.00000 -0.00000 -3.13179 D82 0.00342 -0.00000 0.00000 -0.00001 -0.00001 0.00341 D83 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D84 -3.13768 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13730 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11071 -0.00000 0.00000 -0.00000 -0.00000 -3.11072 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01087 -0.00000 0.00000 -0.00000 -0.00000 0.01087 D92 -3.12724 -0.00000 0.00000 -0.00000 -0.00000 -3.12724 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13911 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D101 -3.09773 -0.00000 0.00000 -0.00001 -0.00001 -3.09774 D102 0.02912 -0.00000 0.00000 -0.00001 -0.00001 0.02911 D103 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12602 D105 -0.03513 0.00000 0.00000 0.00001 0.00001 -0.03513 D106 3.09484 0.00000 0.00000 0.00001 0.00001 3.09485 D107 -3.13096 -0.00000 0.00000 -0.00001 -0.00001 -3.13096 D108 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13156 0.00000 0.00000 0.00001 0.00001 3.13157 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00992 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033004 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.145541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996865 7.963634 6.677770 2 9 0 -2.064228 10.762611 2.811764 3 9 0 2.429849 9.544821 0.020637 4 8 0 1.047723 8.400203 4.457049 5 7 0 1.087753 11.117251 5.117511 6 7 0 2.050110 10.816916 6.013408 7 7 0 2.793942 12.358092 4.529281 8 7 0 -0.521991 7.364325 6.469101 9 7 0 3.798430 4.339571 11.941471 10 6 0 3.046949 11.589020 5.619410 11 6 0 1.552425 12.026530 4.237347 12 6 0 -0.156963 10.396833 5.118968 13 6 0 -0.093622 9.162038 4.176118 14 6 0 -1.385543 8.298531 4.350444 15 6 0 -1.352725 7.072196 3.431434 16 6 0 -1.511025 7.858048 5.780332 17 6 0 -2.201771 7.297170 8.045331 18 6 0 -0.884307 7.047628 7.757811 19 6 0 3.018808 4.797726 11.243510 20 6 0 0.116870 6.480435 8.667559 21 6 0 -0.083799 6.467169 10.055093 22 6 0 0.862611 5.914422 10.902972 23 6 0 2.039965 5.368458 10.371820 24 6 0 2.255825 5.387612 8.987286 25 6 0 1.300759 5.939494 8.147178 26 6 0 0.035943 9.647181 2.741342 27 6 0 1.181229 9.353115 2.002227 28 6 0 1.318481 9.841900 0.710440 29 6 0 0.344939 10.629761 0.111121 30 6 0 -0.802764 10.930815 0.838533 31 6 0 -0.936787 10.438893 2.127569 32 1 0 3.991948 11.602132 6.144418 33 1 0 0.956870 12.408434 3.420068 34 1 0 0.911118 8.008492 5.339247 35 1 0 -2.250406 8.919859 4.100408 36 1 0 -2.739774 7.102388 8.962255 37 1 0 -0.978540 6.913139 10.479120 38 1 0 0.706287 5.909172 11.976940 39 1 0 3.170442 4.967481 8.581221 40 1 0 1.459759 5.952010 7.074184 41 1 0 1.964291 8.753839 2.450058 42 1 0 0.489509 10.996434 -0.899400 43 1 0 -1.596217 11.541942 0.421059 44 1 0 -0.967255 11.065397 4.822690 45 1 0 -0.325561 10.072243 6.147538 46 1 0 -0.459110 6.479309 3.637431 47 1 0 -2.235714 6.446571 3.587546 48 1 0 -1.327229 7.381769 2.383333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863136 0.000000 3 F 8.733086 5.428640 0.000000 4 O 4.634748 4.239360 4.785622 0.000000 5 N 5.391086 3.921380 5.500172 2.796455 0.000000 6 N 5.835628 5.213564 6.138056 3.044262 1.348689 7 N 7.580285 5.394186 5.326813 4.326590 2.190157 8 N 2.554940 5.225224 7.419610 2.754160 4.301456 9 N 9.328260 12.608638 13.079523 8.948279 9.992554 10 C 7.126797 5.889818 5.992147 3.939104 2.076757 11 C 6.569538 4.087782 4.970855 3.667866 1.348110 12 C 4.051588 3.015733 5.780182 2.424033 1.438165 13 C 4.015377 2.882115 4.876726 1.400708 2.470774 14 C 2.850431 2.983260 5.904040 2.437721 3.827631 15 C 3.746539 3.809120 5.661738 2.928760 5.016099 16 C 1.739041 4.189859 7.179818 2.931246 4.220827 17 C 1.716559 6.278410 9.534126 4.965044 5.829761 18 C 2.543317 6.297357 8.779719 4.056751 5.236605 19 C 8.188851 11.511362 12.199781 7.932154 9.010728 20 C 3.981770 7.575260 9.460951 4.720211 5.919925 21 C 4.704431 8.650939 10.792622 6.029516 6.882986 22 C 6.078418 9.876182 11.578482 6.911099 7.784065 23 C 6.763920 10.153607 11.168752 6.720159 7.846214 24 C 6.289715 9.256920 9.885013 5.572995 7.012012 25 C 4.972513 7.940545 8.961803 4.442541 6.002784 26 C 5.246686 2.379046 3.625397 2.349958 2.985563 27 C 6.422447 3.629741 2.350001 2.636667 3.581327 28 C 7.599942 4.087296 1.341351 4.023541 4.593695 29 C 7.835608 3.621492 2.352049 4.934766 5.084620 30 C 6.907599 2.348025 3.611055 4.787688 4.681716 31 C 5.574509 1.357954 4.070967 3.677093 3.674056 32 H 7.897255 6.963379 6.646306 4.665621 3.118332 33 H 6.782395 3.493680 4.682529 4.141195 2.136726 34 H 4.131100 4.777659 5.740598 0.974870 3.121657 35 H 2.848572 2.256325 6.240184 3.357811 4.123874 36 H 2.454937 7.189030 10.613342 6.027134 6.749158 37 H 4.430287 8.647862 11.310294 6.525522 7.119759 38 H 6.783462 10.734621 12.615142 7.929097 8.620984 39 H 7.115879 9.709374 9.735713 5.770469 7.358977 40 H 4.905638 7.329980 7.975080 3.607329 5.535943 41 H 6.565899 4.516078 2.597015 2.234539 3.670060 42 H 8.875031 4.510985 2.592019 5.978592 6.047786 43 H 7.342516 2.557706 4.511988 5.757618 5.425931 44 H 4.145065 2.310596 6.075540 3.361114 2.076696 45 H 3.444306 3.824521 6.738648 2.745793 2.037265 46 H 4.229312 4.648098 5.551995 2.575297 5.108221 47 H 3.525665 4.388559 6.639990 3.918376 5.933082 48 H 4.644184 3.486662 4.937282 3.313292 5.221273 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329405 6.300478 0.000000 9 N 8.952907 10.965684 7.600132 0.000000 10 C 1.321010 1.357890 5.595298 9.648196 0.000000 11 C 2.205731 1.317772 5.569568 11.112489 2.082094 12 C 2.418194 3.591951 3.339493 9.943948 3.454968 13 C 3.272590 4.321750 2.945003 9.935037 4.223331 14 C 4.572900 5.829246 2.471269 10.008528 5.664324 15 C 5.680563 6.807409 3.162732 10.316121 6.674284 16 C 4.635829 6.352029 1.302442 8.861694 5.892468 17 C 5.881821 7.933013 2.304490 7.741428 7.200982 18 C 5.085398 7.221769 1.375625 6.838465 6.375874 19 C 8.032620 10.113880 6.474540 1.142307 8.817764 20 C 5.439394 7.670653 2.454104 5.371748 6.631306 21 C 6.309444 8.574320 3.722397 4.812151 7.463928 22 C 7.025129 9.266869 4.866061 3.489652 8.055335 23 C 6.977216 9.141046 5.077235 2.571889 7.892706 24 C 6.193837 8.291621 4.238503 3.493598 7.101122 25 C 5.376221 7.517791 2.858059 4.816095 6.430858 26 C 4.016412 4.260555 4.406689 11.268071 4.595669 27 C 4.357434 4.244612 5.177761 11.435643 4.643725 28 C 5.441269 4.805389 6.533597 12.749974 5.489810 29 C 6.146513 5.338996 7.199899 13.836555 6.209853 30 C 5.910261 5.347433 6.670980 13.707323 6.173354 31 C 4.915709 4.834242 5.336096 12.487461 5.420876 32 H 2.098681 2.148339 6.200006 9.294518 1.081124 33 H 3.233190 2.146561 6.076732 12.074573 3.142765 34 H 3.104680 4.808335 1.935284 8.086218 4.178569 35 H 5.074725 6.119709 3.319310 10.910992 6.123215 36 H 6.740654 8.825854 3.347087 7.697857 8.049264 37 H 6.659939 8.903917 4.061066 5.619713 7.853994 38 H 7.839358 10.070477 5.827730 3.467889 8.840677 39 H 6.485730 8.436889 4.882619 3.475618 7.254816 40 H 5.014087 7.021002 2.507607 5.635586 6.034188 41 H 4.118387 4.242892 4.925956 10.627170 4.388073 42 H 7.089049 6.052694 8.277086 14.837478 7.027555 43 H 6.715336 6.067709 7.428678 14.618354 6.970227 44 H 3.253313 3.987952 4.075152 10.891535 4.125867 45 H 2.493259 4.192274 2.734010 9.134577 3.735419 46 H 5.545835 6.777746 2.967416 9.574038 6.506138 47 H 6.584300 7.818592 3.475985 10.518479 7.647207 48 H 6.031923 6.808299 4.164398 11.264340 6.877978 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304321 1.554895 0.000000 14 C 4.747886 2.550080 1.563679 0.000000 15 C 5.799553 3.915460 2.550947 1.532826 0.000000 16 C 5.398312 2.952341 2.506576 1.501450 2.481924 17 C 7.138738 4.727870 4.784645 3.914223 4.696758 18 C 6.566643 4.325471 4.233726 3.664171 4.351730 19 C 10.173112 8.885130 8.870314 8.897657 9.236452 20 C 7.242014 5.292037 5.235298 4.919370 5.470548 21 C 8.211571 6.309750 6.467206 6.131186 6.771195 22 C 9.069965 7.388250 7.530733 7.326240 7.878580 23 C 9.066387 7.596282 7.571668 7.521728 7.910880 24 C 8.193408 6.773310 6.550842 6.575205 6.835711 25 C 7.238931 5.582373 5.300793 5.215023 5.528312 26 C 3.193595 2.500460 1.520110 2.535486 3.005857 27 C 3.504382 3.548828 2.527362 3.635188 3.696775 28 C 4.155287 4.681881 3.803574 4.789923 4.712792 29 C 4.520478 5.038322 4.344047 5.138196 5.153912 30 C 4.277785 4.361688 3.843297 4.427422 4.681296 31 C 3.628765 3.091660 2.556920 3.118285 3.634242 32 H 3.125429 4.440468 5.149772 6.561214 7.513064 33 H 1.080963 2.858920 3.494887 4.821182 5.814619 34 H 4.215458 2.625546 1.921728 2.517241 3.105058 35 H 4.912401 2.757068 2.171658 1.093872 2.160374 36 H 8.061942 5.682881 5.843918 4.953130 5.702175 37 H 8.456494 6.445335 6.750441 6.296477 7.059404 38 H 9.901481 8.241122 8.489630 8.261249 8.866670 39 H 8.444962 7.248219 6.903140 7.053535 7.170018 40 H 6.704926 5.117921 4.595221 4.584830 4.736508 41 H 3.751605 3.784472 2.716784 3.878164 3.846246 42 H 5.345751 6.082615 5.428254 6.193171 6.127772 43 H 4.971200 5.045105 4.692783 5.099428 5.394467 44 H 2.759564 1.091481 2.191818 2.837874 4.246155 45 H 3.315855 1.091668 2.183750 2.738459 4.175233 46 H 5.931091 4.199196 2.760580 2.162461 1.092016 47 H 6.775557 4.719219 3.508380 2.175904 1.093365 48 H 5.770925 4.236016 2.811622 2.171032 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433502 0.000000 18 C 2.227101 1.371368 0.000000 19 C 7.728601 6.612867 5.696179 0.000000 20 C 3.589421 2.535808 1.466869 4.229453 0.000000 21 C 4.716471 3.035432 2.501049 3.718272 1.402032 22 C 5.971035 4.412317 3.771990 2.451971 2.423544 23 C 6.315802 5.208148 4.266617 1.429585 2.799873 24 C 5.529627 4.940026 3.758682 2.453702 2.423141 25 C 4.145955 3.757842 2.480742 3.720564 1.401787 26 C 3.850918 6.217895 5.724465 10.232378 6.719738 27 C 4.874170 7.224313 6.535171 10.465638 7.335653 28 C 6.135600 8.524579 7.894661 11.801710 8.721185 29 C 6.577761 8.974607 8.533146 12.848824 9.512179 30 C 5.862159 8.191369 7.934872 12.668178 9.052362 31 C 4.509233 6.818395 6.572903 11.426717 7.716933 32 H 6.665841 7.778710 6.864722 8.558486 6.900308 33 H 5.689232 7.582552 7.137520 11.107687 7.961340 34 H 2.466570 4.185565 3.161687 7.043557 3.747460 35 H 2.120442 4.265901 4.329905 9.786752 5.693300 36 H 3.493634 1.080804 2.212791 6.608847 2.938382 37 H 4.822344 2.750836 2.726259 4.586726 2.160766 38 H 6.863858 5.083394 4.650497 2.668518 3.409656 39 H 6.173855 5.880076 4.630983 2.672002 3.408927 40 H 3.759334 4.019874 2.676261 4.598509 2.149751 41 H 4.896017 7.126362 6.260823 9.699878 6.873037 42 H 7.646596 10.046679 9.613935 13.866203 10.585831 43 H 6.503856 8.747246 8.633285 13.561282 9.826408 44 H 3.391143 5.109695 4.976373 9.818316 6.081137 45 H 2.538272 3.850041 3.471812 8.060662 4.409914 46 H 2.756714 4.809922 4.181066 8.530889 5.062997 47 H 2.706613 4.538338 4.424780 9.430932 5.598422 48 H 3.435146 5.729765 5.403041 10.201375 6.510709 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789175 2.426607 1.401391 0.000000 25 C 2.415695 2.790520 2.412786 1.386545 0.000000 26 C 7.976075 9.012717 8.974841 7.879317 6.676060 27 C 8.647406 9.547218 9.309404 8.103766 7.030471 28 C 10.033830 10.932548 10.671199 9.445924 8.398462 29 C 10.788585 11.788403 11.654885 10.484175 9.353631 30 C 10.265769 11.367963 11.397564 10.319120 9.096944 31 C 8.907739 10.035754 10.126106 9.097468 7.841358 32 H 7.633671 8.049014 7.780736 7.050978 6.581718 33 H 8.966893 9.908326 9.952950 9.053903 8.019415 34 H 5.060113 5.944957 5.794037 4.688864 3.509566 35 H 6.794715 8.062159 8.387512 7.527581 6.153837 36 H 2.941429 4.260848 5.276295 5.281770 4.282824 37 H 1.085933 2.137036 3.392481 3.874780 3.403108 38 H 2.151533 1.085299 2.155801 3.407510 3.875744 39 H 3.874461 3.407830 2.155227 1.085321 2.151491 40 H 3.396142 3.875257 3.398761 2.147610 1.084783 41 H 8.201224 8.984861 8.615151 7.358793 6.388895 42 H 11.867765 12.855428 12.693243 11.503275 10.395737 43 H 10.993423 12.148470 12.261785 11.229170 9.973606 44 H 7.021555 8.176233 8.502431 7.743988 6.516977 45 H 5.322029 6.427549 6.750250 6.055865 4.870636 46 H 6.428638 7.406357 7.268518 6.097837 4.870971 47 H 6.816181 7.962302 8.091361 7.102993 5.792583 48 H 7.825504 8.918114 8.899851 7.773490 6.496799 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388414 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396939 1.386205 32 H 5.572498 5.487801 6.306660 7.116660 7.182781 33 H 2.988861 3.375734 3.749659 3.806214 3.456008 34 H 3.193798 3.607862 4.995316 5.875790 5.633275 35 H 2.757435 4.045515 5.007893 5.057073 4.096271 36 H 7.271887 8.299520 9.595146 10.015008 9.187150 37 H 8.269061 9.081619 10.453758 11.093253 10.445742 38 H 9.985908 10.563201 11.948856 12.775453 12.310899 39 H 8.113499 8.153153 9.441340 10.572959 10.549735 40 H 5.869844 6.113088 7.459788 8.462176 8.294025 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711043 3.937373 4.861290 4.910246 3.989822 45 H 3.451598 4.468910 5.684889 6.099075 5.399111 46 H 3.329185 3.690985 4.799388 5.505235 5.269519 47 H 4.015020 4.757808 5.695463 6.020330 5.451500 48 H 2.668051 3.213068 3.981280 4.302155 3.906045 31 32 33 34 35 31 C 0.000000 32 H 6.463794 0.000000 33 H 3.022513 4.157391 0.000000 34 H 4.431306 4.801464 4.800503 0.000000 35 H 2.815164 7.095037 4.787446 3.515758 0.000000 36 H 7.816390 8.573447 8.516757 5.222665 5.213468 37 H 9.065378 8.092098 9.152830 5.584703 6.806801 38 H 10.964861 8.787701 10.748175 6.964774 8.935661 39 H 9.405067 7.115580 9.322295 4.986250 8.067501 40 H 7.095389 6.261017 7.435784 2.745931 5.605070 41 H 3.370409 5.086498 3.913040 3.164194 4.529336 42 H 3.392303 7.889824 4.568367 6.930098 6.067732 43 H 2.136292 7.999253 4.032756 6.554432 4.565182 44 H 2.767149 5.160305 2.733744 3.624884 2.602211 45 H 4.082668 4.580552 3.813333 2.538066 3.037065 46 H 4.264524 7.234654 6.099736 2.666853 3.062577 47 H 4.444926 8.479456 6.764942 3.925634 2.525944 48 H 3.092549 7.762143 5.617765 3.760373 2.483208 36 37 38 39 40 36 H 0.000000 37 H 2.332089 0.000000 38 H 4.731536 2.467805 0.000000 39 H 6.295527 4.960006 4.299971 0.000000 40 H 4.745974 4.296820 4.960502 2.483322 0.000000 41 H 8.201477 8.747243 10.021785 7.306330 5.430224 42 H 11.083506 12.177815 13.846565 11.550664 9.485022 43 H 9.693782 11.089272 13.060170 11.512290 9.211428 44 H 5.998605 7.016878 8.976118 8.272343 6.091499 45 H 4.750905 5.400827 7.237252 6.648567 4.585016 46 H 5.826097 6.875080 8.439823 6.316670 3.971318 47 H 5.437984 7.020823 8.906520 7.506731 5.104680 48 H 6.734654 8.116832 9.916705 8.029424 5.640532 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423420 5.905018 4.471806 0.000000 45 H 4.544553 7.153866 6.047077 1.775766 0.000000 46 H 3.529336 6.472027 6.104779 4.763954 4.384934 47 H 4.925180 6.946997 6.033109 4.946526 4.831950 48 H 3.566669 5.209863 4.607592 4.432737 4.734050 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344515 0.0740588 0.0661408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9104713875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8561240290 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000549 0.000216 -0.000327 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156625 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004216 0.000000446 -0.000030228 2 9 0.000001678 0.000000042 -0.000004712 3 9 0.000007192 -0.000000342 -0.000003923 4 8 0.000001008 0.000001384 -0.000015104 5 7 -0.000000547 0.000011587 0.000007561 6 7 0.000000320 0.000000750 -0.000006615 7 7 0.000005900 0.000003490 0.000000646 8 7 -0.000005799 0.000011821 0.000003844 9 7 0.035472961 -0.020840621 0.031753066 10 6 -0.000003147 0.000000784 -0.000001159 11 6 -0.000002677 -0.000006261 0.000002030 12 6 -0.000006567 -0.000009247 0.000001523 13 6 -0.000001605 -0.000015922 0.000000259 14 6 0.000000691 -0.000010851 -0.000002406 15 6 -0.000003637 0.000003209 -0.000002454 16 6 -0.000022834 0.000013348 0.000001495 17 6 0.000030218 -0.000001352 -0.000003342 18 6 -0.000042564 0.000003737 -0.000008899 19 6 -0.034516686 0.020283386 -0.030898840 20 6 0.000092728 -0.000048213 0.000084390 21 6 -0.000080891 0.000048655 -0.000153172 22 6 0.000460654 -0.000214312 -0.000206722 23 6 -0.001132408 0.000664289 -0.001017364 24 6 -0.000086662 -0.000007354 0.000546483 25 6 -0.000142130 0.000082797 -0.000051663 26 6 0.000010358 0.000015792 0.000008503 27 6 -0.000004953 -0.000006877 -0.000004496 28 6 -0.000006137 0.000002067 0.000004100 29 6 0.000001667 -0.000001031 -0.000000881 30 6 -0.000000707 -0.000000238 -0.000000115 31 6 -0.000000415 0.000002385 0.000002206 32 1 -0.000001095 0.000001349 0.000001274 33 1 -0.000001766 0.000001859 0.000002240 34 1 -0.000003946 -0.000001601 0.000016383 35 1 0.000005083 0.000004542 -0.000000545 36 1 0.000003050 -0.000001424 -0.000003959 37 1 -0.000014164 0.000005589 -0.000014317 38 1 -0.000011623 0.000001532 0.000018127 39 1 0.000014819 -0.000003808 -0.000013674 40 1 -0.000015088 0.000005698 -0.000006596 41 1 0.000000429 0.000001457 0.000002185 42 1 0.000000998 0.000000824 0.000000090 43 1 0.000000366 0.000000122 -0.000000250 44 1 -0.000000668 -0.000001543 -0.000001302 45 1 -0.000000992 -0.000000557 -0.000001098 46 1 0.000000519 -0.000000776 0.000001326 47 1 0.000000857 0.000001002 -0.000000109 48 1 0.000002425 -0.000001612 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035472961 RMS 0.006044930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970493 RMS 0.003224506 Search for a local minimum. Step number 112 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313758 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59955 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59149 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86070 -0.00001 0.00000 -0.00001 -0.00001 1.86069 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A26 1.93039 0.00000 0.00000 0.00000 0.00000 1.93039 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 -0.00001 0.00000 -0.00001 -0.00001 1.91476 A29 1.89029 0.00000 0.00000 0.00000 0.00000 1.89029 A30 1.91565 0.00001 0.00000 0.00000 0.00000 1.91565 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14726 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15479 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11214 -0.00001 0.00000 -0.00001 -0.00001 2.11214 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24373 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99055 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20935 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10781 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08018 0.00003 0.00000 0.00003 0.00003 2.08021 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09719 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10344 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D2 -3.13983 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D3 0.00848 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10425 -0.00000 0.00000 -0.00000 -0.00000 -3.10425 D5 1.19112 -0.00000 0.00000 -0.00000 -0.00000 1.19112 D6 -0.92694 -0.00000 0.00000 -0.00000 -0.00000 -0.92694 D7 -3.03048 -0.00000 0.00000 -0.00000 -0.00000 -3.03049 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04833 -0.00000 0.00000 -0.00000 -0.00000 3.04833 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03851 0.00000 0.00000 0.00000 0.00000 -3.03851 D13 0.10594 0.00000 0.00000 0.00000 0.00000 0.10594 D14 -1.58818 0.00000 0.00000 0.00000 0.00000 -1.58818 D15 2.55479 0.00000 0.00000 0.00000 0.00000 2.55480 D16 0.50254 0.00000 0.00000 0.00000 0.00000 0.50254 D17 1.42446 0.00000 0.00000 0.00000 0.00000 1.42446 D18 -0.71575 0.00000 0.00000 0.00000 0.00000 -0.71575 D19 -2.76800 0.00000 0.00000 0.00000 0.00000 -2.76800 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13187 0.00000 0.00000 0.00000 0.00000 3.13187 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D30 0.88135 0.00001 0.00000 0.00001 0.00001 0.88136 D31 3.00780 0.00000 0.00000 0.00000 0.00000 3.00780 D32 -1.16139 0.00001 0.00000 0.00000 0.00000 -1.16138 D33 3.01130 0.00000 0.00000 0.00000 0.00000 3.01130 D34 -1.14544 -0.00000 0.00000 -0.00000 -0.00000 -1.14545 D35 0.96856 0.00000 0.00000 0.00000 0.00000 0.96856 D36 -1.17275 0.00000 0.00000 0.00000 0.00000 -1.17275 D37 0.95369 -0.00000 0.00000 -0.00000 -0.00000 0.95369 D38 3.06769 0.00000 0.00000 0.00000 0.00000 3.06769 D39 -1.02033 -0.00000 0.00000 -0.00000 -0.00000 -1.02033 D40 1.09907 0.00000 0.00000 0.00000 0.00000 1.09907 D41 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D42 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04237 0.00000 0.00000 0.00000 0.00000 1.04237 D45 1.04591 0.00000 0.00000 0.00000 0.00000 1.04591 D46 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D47 -1.05262 0.00000 0.00000 0.00000 0.00000 -1.05261 D48 -0.04947 0.00001 0.00000 0.00000 0.00000 -0.04946 D49 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D50 2.02667 0.00001 0.00000 0.00001 0.00001 2.02668 D51 -1.06788 0.00000 0.00000 0.00000 0.00000 -1.06787 D52 -2.15207 0.00001 0.00000 0.00001 0.00001 -2.15207 D53 1.03656 0.00000 0.00000 0.00000 0.00000 1.03656 D54 0.99798 -0.00000 0.00000 -0.00000 -0.00000 0.99798 D55 3.09723 -0.00000 0.00000 -0.00000 -0.00000 3.09722 D56 -1.08701 -0.00000 0.00000 -0.00000 -0.00000 -1.08701 D57 -1.12090 0.00001 0.00000 0.00001 0.00001 -1.12089 D58 0.97835 0.00000 0.00000 0.00000 0.00000 0.97835 D59 3.07730 0.00000 0.00000 0.00000 0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 -0.00000 0.00000 -0.00000 -0.00000 -1.10020 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99874 D63 2.33491 0.00001 0.00000 0.00001 0.00001 2.33492 D64 -0.80380 0.00001 0.00000 0.00001 0.00001 -0.80379 D65 -1.81661 0.00001 0.00000 0.00001 0.00001 -1.81660 D66 1.32786 0.00001 0.00000 0.00001 0.00001 1.32787 D67 0.27236 0.00001 0.00000 0.00001 0.00001 0.27237 D68 -2.86635 0.00001 0.00000 0.00001 0.00001 -2.86635 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01436 D70 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D71 3.09560 0.00000 0.00000 0.00000 0.00000 3.09560 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84546 0.00001 0.00000 0.00000 0.00000 2.84547 D74 -0.29562 0.00001 0.00000 0.00001 0.00001 -0.29562 D75 -0.31108 0.00001 0.00000 0.00001 0.00001 -0.31107 D76 2.83102 0.00001 0.00000 0.00001 0.00001 2.83103 D77 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D78 -0.03722 0.00000 0.00000 0.00000 0.00000 -0.03722 D79 -0.01370 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10387 0.00000 0.00000 0.00000 0.00000 3.10387 D81 -3.13179 -0.00000 0.00000 -0.00000 -0.00000 -3.13179 D82 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D83 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D84 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01087 -0.00000 0.00000 -0.00000 -0.00000 0.01087 D92 -3.12724 -0.00000 0.00000 -0.00000 -0.00000 -3.12724 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00398 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09774 -0.00000 0.00000 -0.00000 -0.00000 -3.09774 D102 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D103 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D104 3.12602 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03513 0.00000 0.00000 0.00000 0.00000 -0.03513 D106 3.09485 0.00000 0.00000 0.00000 0.00000 3.09485 D107 -3.13096 -0.00000 0.00000 -0.00000 -0.00000 -3.13096 D108 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051970 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.013310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997424 7.964081 6.677149 2 9 0 -2.064295 10.763017 2.811178 3 9 0 2.429936 9.544866 0.020453 4 8 0 1.047342 8.400372 4.456748 5 7 0 1.087512 11.117424 5.117204 6 7 0 2.049781 10.817028 6.013173 7 7 0 2.793833 12.358152 4.529101 8 7 0 -0.522572 7.364633 6.468668 9 7 0 3.815919 4.328779 11.957984 10 6 0 3.046702 11.589065 5.619249 11 6 0 1.552313 12.026670 4.237075 12 6 0 -0.157256 10.397090 5.118562 13 6 0 -0.093924 9.162288 4.175720 14 6 0 -1.385915 8.298873 4.349942 15 6 0 -1.353106 7.072534 3.430938 16 6 0 -1.511535 7.858410 5.779823 17 6 0 -2.202446 7.297571 8.044773 18 6 0 -0.884981 7.047955 7.757360 19 6 0 3.018303 4.797576 11.243805 20 6 0 0.116126 6.480702 8.667199 21 6 0 -0.084582 6.467422 10.054653 22 6 0 0.861848 5.914581 10.902573 23 6 0 2.039059 5.368634 10.371611 24 6 0 2.254962 5.387785 8.987288 25 6 0 1.299987 5.939718 8.146988 26 6 0 0.035798 9.647423 2.740953 27 6 0 1.181125 9.353267 2.001939 28 6 0 1.318528 9.842034 0.710160 29 6 0 0.345100 10.629967 0.110753 30 6 0 -0.802644 10.931112 0.838063 31 6 0 -0.936819 10.439207 2.127090 32 1 0 3.991661 11.602114 6.144331 33 1 0 0.956845 12.408611 3.419750 34 1 0 0.910628 8.008674 5.338943 35 1 0 -2.250717 8.920257 4.099832 36 1 0 -2.740522 7.102822 8.961659 37 1 0 -0.979325 6.913425 10.478653 38 1 0 0.705459 5.909333 11.976543 39 1 0 3.169603 4.967605 8.581302 40 1 0 1.459104 5.952205 7.074009 41 1 0 1.964100 8.753932 2.449842 42 1 0 0.489787 10.996624 -0.899758 43 1 0 -1.596014 11.542298 0.420516 44 1 0 -0.967477 11.065709 4.822216 45 1 0 -0.325962 10.072511 6.147117 46 1 0 -0.459548 6.479587 3.637009 47 1 0 -2.236150 6.446971 3.586984 48 1 0 -1.327506 7.382099 2.382835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863179 0.000000 3 F 8.733082 5.428642 0.000000 4 O 4.634723 4.239372 4.785618 0.000000 5 N 5.391076 3.921384 5.500174 2.796460 0.000000 6 N 5.835619 5.213570 6.138045 3.044268 1.348688 7 N 7.580279 5.394175 5.326810 4.326602 2.190160 8 N 2.554934 5.225242 7.419582 2.754126 4.301426 9 N 9.355441 12.634888 13.100883 8.972817 10.016295 10 C 7.126789 5.889814 5.992134 3.939113 2.076757 11 C 6.569528 4.087769 4.970862 3.667872 1.348109 12 C 4.051577 3.015745 5.780187 2.424033 1.438169 13 C 4.015366 2.882130 4.876728 1.400707 2.470777 14 C 2.850428 2.983287 5.904040 2.437713 3.827631 15 C 3.746535 3.809142 5.661735 2.928752 5.016099 16 C 1.739030 4.189886 7.179810 2.931229 4.220815 17 C 1.716572 6.278449 9.534097 4.964999 5.829731 18 C 2.543335 6.297395 8.779691 4.056716 5.236576 19 C 8.189631 11.512102 12.200268 7.932778 9.011308 20 C 3.981822 7.575318 9.460921 4.720190 5.919902 21 C 4.704484 8.650973 10.792526 6.029435 6.882929 22 C 6.078539 9.876250 11.578359 6.911022 7.784021 23 C 6.763989 10.153671 11.168713 6.720160 7.846198 24 C 6.289801 9.257075 9.885143 5.573134 7.012079 25 C 4.972545 7.940622 8.961833 4.442581 6.002781 26 C 5.246686 2.379049 3.625402 2.349959 2.985561 27 C 6.422437 3.629741 2.350005 2.636663 3.581326 28 C 7.599941 4.087295 1.341355 4.023537 4.593694 29 C 7.835622 3.621489 2.352051 4.934765 5.084619 30 C 6.907624 2.348021 3.611058 4.787690 4.681715 31 C 5.574530 1.357952 4.070971 3.677097 3.674054 32 H 7.897246 6.963376 6.646287 4.665630 3.118332 33 H 6.782385 3.493655 4.682548 4.141200 2.136724 34 H 4.131059 4.777675 5.740602 0.974878 3.121664 35 H 2.848580 2.256357 6.240191 3.357806 4.123877 36 H 2.454944 7.189070 10.613311 6.027087 6.749126 37 H 4.430353 8.647929 11.310237 6.525467 7.119729 38 H 6.783576 10.734696 12.615031 7.929028 8.620945 39 H 7.115960 9.709523 9.735839 5.770601 7.359032 40 H 4.905688 7.330074 7.975110 3.607371 5.535942 41 H 6.565875 4.516078 2.597019 2.234530 3.670058 42 H 8.875048 4.510982 2.592020 5.978590 6.047785 43 H 7.342551 2.557701 4.511991 5.757621 5.425930 44 H 4.145065 2.310607 6.075550 3.361114 2.076698 45 H 3.444288 3.824537 6.738649 2.745790 2.037271 46 H 4.229301 4.648117 5.551984 2.575287 5.108220 47 H 3.525660 4.388583 6.639989 3.918365 5.933080 48 H 4.644186 3.486681 4.937284 3.313291 5.221278 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329377 6.300452 0.000000 9 N 8.975377 10.986527 7.627025 0.000000 10 C 1.321010 1.357889 5.595271 9.668660 0.000000 11 C 2.205727 1.317775 5.569537 11.135253 2.082091 12 C 2.418200 3.591957 3.339466 9.969364 3.454973 13 C 3.272593 4.321754 2.944981 9.960588 4.223334 14 C 4.572903 5.829248 2.471268 10.035090 5.664326 15 C 5.680565 6.807409 3.162738 10.342027 6.674284 16 C 4.635822 6.352021 1.302448 8.888742 5.892461 17 C 5.881787 7.932984 2.304470 7.768376 7.200947 18 C 5.085364 7.221739 1.375628 6.865685 6.375839 19 C 8.033141 10.114343 6.475300 1.168766 8.818205 20 C 5.439357 7.670618 2.454141 5.398936 6.631262 21 C 6.309369 8.574246 3.722380 4.838427 7.463844 22 C 7.025056 9.266786 4.866085 3.514996 8.055238 23 C 6.977184 9.141005 5.077296 2.599060 7.892658 24 C 6.193879 8.291672 4.238640 3.518965 7.101155 25 C 5.376199 7.517777 2.858122 4.842389 6.430832 26 C 4.016407 4.260549 4.406673 11.292960 4.595662 27 C 4.357426 4.244610 5.177733 11.459077 4.643717 28 C 5.441258 4.805381 6.533573 12.772881 5.489796 29 C 6.146502 5.338981 7.199885 13.860319 6.209836 30 C 5.910254 5.347415 6.670976 13.732246 6.173339 31 C 4.915706 4.834229 5.336094 12.512886 5.420866 32 H 2.098681 2.148337 6.199979 9.312940 1.081124 33 H 3.233185 2.146562 6.076701 12.097910 3.142763 34 H 3.104692 4.808354 1.935234 8.111353 4.178587 35 H 5.074731 6.119712 3.319312 10.937838 6.123219 36 H 6.740616 8.825823 3.347066 7.724002 8.049226 37 H 6.659888 8.903871 4.061057 5.644748 7.853935 38 H 7.839289 10.070400 5.827748 3.489048 8.840585 39 H 6.485757 8.436926 4.882738 3.496828 7.254832 40 H 5.014058 7.020984 2.507675 5.660681 6.034152 41 H 4.118378 4.242897 4.925917 10.649694 4.388069 42 H 7.089037 6.052677 8.277073 14.860849 7.027536 43 H 6.715329 6.067688 7.428682 14.643669 6.970210 44 H 3.253316 3.987954 4.075133 10.917248 4.125869 45 H 2.493272 4.192284 2.733981 9.160340 3.735431 46 H 5.545835 6.777746 2.967418 9.599178 6.506138 47 H 6.584299 7.818591 3.475998 10.544569 7.647206 48 H 6.031928 6.808303 4.164404 11.289866 6.877982 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304322 1.554894 0.000000 14 C 4.747883 2.550077 1.563675 0.000000 15 C 5.799550 3.915457 2.550944 1.532825 0.000000 16 C 5.398299 2.952327 2.506565 1.501449 2.481927 17 C 7.138709 4.727846 4.784622 3.914219 4.696754 18 C 6.566614 4.325453 4.233713 3.664182 4.351744 19 C 10.173652 8.885794 8.870992 8.898402 9.237182 20 C 7.241988 5.292037 5.235304 4.919409 5.470589 21 C 8.211509 6.309720 6.467167 6.131184 6.771183 22 C 9.069908 7.388250 7.530714 7.326272 7.878592 23 C 9.066361 7.596295 7.571690 7.521785 7.910942 24 C 8.193475 6.773402 6.550979 6.575363 6.835902 25 C 7.238928 5.582391 5.300841 5.215098 5.528409 26 C 3.193589 2.500458 1.520111 2.535487 3.005859 27 C 3.504383 3.548827 2.527360 3.635183 3.696770 28 C 4.155287 4.681883 3.803574 4.789923 4.712790 29 C 4.520473 5.038328 4.344051 5.138203 5.153917 30 C 4.277774 4.361694 3.843303 4.427435 4.681307 31 C 3.628753 3.091665 2.556927 3.118298 3.634254 32 H 3.125427 4.440473 5.149775 6.561216 7.513064 33 H 1.080963 2.858916 3.494885 4.821175 5.814613 34 H 4.215468 2.625543 1.921728 2.517230 3.105050 35 H 4.912400 2.757068 2.171657 1.093872 2.160371 36 H 8.061911 5.682857 5.843894 4.953124 5.702168 37 H 8.456462 6.445331 6.750428 6.296497 7.059413 38 H 9.901431 8.241125 8.489615 8.261283 8.866684 39 H 8.445018 7.248301 6.903270 7.053687 7.170208 40 H 6.704924 5.117948 4.595281 4.584924 4.736626 41 H 3.751611 3.784467 2.716776 3.878151 3.846233 42 H 5.345746 6.082621 5.428258 6.193178 6.127778 43 H 4.971187 5.045113 4.692790 5.099445 5.394483 44 H 2.759562 1.091481 2.191818 2.837872 4.246153 45 H 3.315858 1.091668 2.183747 2.738454 4.175226 46 H 5.931087 4.199191 2.760576 2.162460 1.092016 47 H 6.775552 4.719213 3.508375 2.175901 1.093364 48 H 5.770927 4.236019 2.811625 2.171036 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433495 0.000000 18 C 2.227119 1.371360 0.000000 19 C 7.729375 6.613622 5.696940 0.000000 20 C 3.589471 2.535837 1.466901 4.230182 0.000000 21 C 4.716483 3.035475 2.501042 3.718920 1.401959 22 C 5.971096 4.412434 3.772044 2.452435 2.423528 23 C 6.315870 5.208199 4.266666 1.430296 2.799890 24 C 5.529767 4.940051 3.758740 2.454161 2.423126 25 C 4.146023 3.757825 2.480743 3.721206 1.401716 26 C 3.850914 6.217881 5.724457 10.233027 6.719744 27 C 4.874159 7.224285 6.535146 10.466214 7.335635 28 C 6.135593 8.524559 7.894641 11.802265 8.721169 29 C 6.577764 8.974605 8.533142 12.849422 9.512182 30 C 5.862168 8.191382 7.934883 12.668834 9.052384 31 C 4.509243 6.818406 6.572915 11.427400 7.716960 32 H 6.665835 7.778672 6.864683 8.558843 6.900253 33 H 5.689216 7.582526 7.137494 11.108254 7.961321 34 H 2.466542 4.185501 3.161635 7.044206 3.747428 35 H 2.120443 4.265912 4.329926 9.787513 5.693349 36 H 3.493623 1.080802 2.212776 6.609570 2.938398 37 H 4.822369 2.750884 2.726249 4.587298 2.160700 38 H 6.863913 5.083495 4.650534 2.668737 3.409623 39 H 6.173985 5.880095 4.631025 2.672213 3.408894 40 H 3.759419 4.019868 2.676261 4.599073 2.149687 41 H 4.895996 7.126314 6.260781 9.700406 6.872999 42 H 7.646599 10.046679 9.613931 13.866784 10.585832 43 H 6.503872 8.747273 8.633306 13.561961 9.826442 44 H 3.391133 5.109686 4.976367 9.818999 6.081150 45 H 2.538254 3.850011 3.471790 8.061345 4.409915 46 H 2.756715 4.809904 4.181068 8.531585 5.063024 47 H 2.706616 4.538342 4.424803 9.431686 5.598476 48 H 3.435152 5.729766 5.403055 10.202088 6.510747 21 22 23 24 25 21 C 0.000000 22 C 1.385760 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788969 2.426231 1.401189 0.000000 25 C 2.415509 2.790313 2.412739 1.386619 0.000000 26 C 7.976033 9.012686 8.974855 7.879461 6.676111 27 C 8.647330 9.547135 9.309391 8.103905 7.030511 28 C 10.033756 10.932462 10.671181 9.446062 8.398501 29 C 10.788538 11.788353 11.654884 10.484318 9.353680 30 C 10.265752 11.367959 11.397586 10.319268 9.097003 31 C 8.907729 10.035763 10.126138 9.097617 7.841420 32 H 7.633573 8.048890 7.780670 7.050987 6.581677 33 H 8.966841 9.908284 9.952931 9.053982 8.019421 34 H 5.060022 5.944879 5.794041 4.688999 3.509601 35 H 6.794736 8.062222 8.387575 7.527730 6.153908 36 H 2.941494 4.261001 5.276341 5.281749 4.282781 37 H 1.085937 2.137128 3.392415 3.874578 3.402943 38 H 2.151578 1.085309 2.155609 3.407142 3.875548 39 H 3.874265 3.407462 2.155031 1.085331 2.151534 40 H 3.395976 3.875053 3.398688 2.147696 1.084786 41 H 8.201121 8.984739 8.615120 7.358923 6.388922 42 H 11.867716 12.855373 12.693237 11.503416 10.395785 43 H 10.993425 12.148490 12.261818 11.229320 9.973671 44 H 7.021549 8.176264 8.502453 7.744079 6.517000 45 H 5.322008 6.427569 6.750270 6.055939 4.870644 46 H 6.428600 7.406331 7.268570 6.098039 4.871071 47 H 6.816188 7.962342 8.091439 7.103186 5.792686 48 H 7.825490 8.918117 8.899907 7.773684 6.496895 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396940 1.386205 32 H 5.572491 5.487790 6.306642 7.116639 7.182763 33 H 2.988855 3.375740 3.749668 3.806215 3.455997 34 H 3.193803 3.607866 4.995320 5.875796 5.633282 35 H 2.757439 4.045515 5.007899 5.057087 4.096290 36 H 7.271872 8.299490 9.595124 10.015007 9.187165 37 H 8.269051 9.081577 10.453723 11.093247 10.445764 38 H 9.985884 10.563128 11.948781 12.775415 12.310905 39 H 8.113637 8.153288 9.441473 10.573097 10.549878 40 H 5.869907 6.113133 7.459833 8.462234 8.294097 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711043 3.937375 4.861297 4.910256 3.989833 45 H 3.451597 4.468907 5.684889 6.099079 5.399118 46 H 3.329185 3.690976 4.799380 5.505234 5.269525 47 H 4.015023 4.757803 5.695463 6.020339 5.451516 48 H 2.668059 3.213069 3.981283 4.302164 3.906059 31 32 33 34 35 31 C 0.000000 32 H 6.463783 0.000000 33 H 3.022497 4.157390 0.000000 34 H 4.431315 4.801482 4.800509 0.000000 35 H 2.815182 7.095042 4.787440 3.515748 0.000000 36 H 7.816402 8.573404 8.516729 5.222599 5.213477 37 H 9.065403 8.092024 9.152810 5.584631 6.806847 38 H 10.964878 8.787581 10.748140 6.964701 8.935727 39 H 9.405210 7.115569 9.322365 4.986377 8.067645 40 H 7.095466 6.260960 7.435796 2.745968 5.605161 41 H 3.370408 5.086491 3.913051 3.164193 4.529328 42 H 3.392304 7.889799 4.568370 6.930104 6.067748 43 H 2.136293 7.999234 4.032740 6.554440 4.565206 44 H 2.767156 5.160307 2.733736 3.624880 2.602213 45 H 4.082674 4.580564 3.813330 2.538056 3.037062 46 H 4.264532 7.234654 6.099730 2.666846 3.062574 47 H 4.444941 8.479455 6.764935 3.925620 2.525939 48 H 3.092564 7.762146 5.617765 3.760374 2.483209 36 37 38 39 40 36 H 0.000000 37 H 2.332157 0.000000 38 H 4.731673 2.467868 0.000000 39 H 6.295507 4.959814 4.299595 0.000000 40 H 4.745946 4.296682 4.960308 2.483381 0.000000 41 H 8.201427 8.747172 10.021674 7.306457 5.430250 42 H 11.083507 12.177809 13.846522 11.550800 9.485077 43 H 9.693812 11.089314 13.060201 11.512434 9.211507 44 H 5.998596 7.016899 8.976153 8.272426 6.091535 45 H 4.750874 5.400825 7.237271 6.648632 4.585032 46 H 5.826076 6.875061 8.439801 6.316871 3.971438 47 H 5.437984 7.020847 8.906561 7.506924 5.104806 48 H 6.734652 8.116844 9.916714 8.029618 5.640647 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423418 5.905030 4.471819 0.000000 45 H 4.544544 7.153871 6.047087 1.775766 0.000000 46 H 3.529318 6.472026 6.104788 4.763951 4.384928 47 H 4.925166 6.947008 6.033130 4.946521 4.831940 48 H 3.566663 5.209871 4.607608 4.432741 4.734050 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343049 0.0740048 0.0660880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0243103201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9699439142 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000244 0.000363 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245581 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002974 -0.000015289 0.000002860 2 9 -0.000001178 -0.000001840 0.000000254 3 9 -0.000000680 0.000001321 0.000001801 4 8 -0.000003591 -0.000008956 -0.000000902 5 7 -0.000007565 0.000009016 0.000006500 6 7 0.000001461 -0.000004014 -0.000001698 7 7 -0.000002616 -0.000000598 0.000000342 8 7 0.000002016 -0.000001049 -0.000000526 9 7 -0.009855003 0.005791392 -0.008821776 10 6 -0.000000277 0.000000316 0.000001171 11 6 0.000001045 -0.000000631 -0.000002150 12 6 -0.000000301 -0.000005322 -0.000000323 13 6 0.000003016 -0.000006482 -0.000002078 14 6 -0.000000883 -0.000007268 -0.000005003 15 6 -0.000005491 -0.000002411 0.000000682 16 6 0.000008989 0.000004831 0.000002000 17 6 -0.000005086 0.000010976 0.000003779 18 6 0.000010666 -0.000009156 -0.000001052 19 6 0.009588915 -0.005634373 0.008585779 20 6 -0.000026147 0.000015041 -0.000022781 21 6 0.000017453 -0.000023499 0.000041040 22 6 -0.000128000 0.000061217 0.000057533 23 6 0.000314153 -0.000185063 0.000282915 24 6 0.000024185 0.000002378 -0.000151489 25 6 0.000045190 -0.000011067 0.000015561 26 6 0.000007077 0.000015161 0.000005230 27 6 -0.000003615 -0.000008773 -0.000002883 28 6 0.000002565 0.000000060 -0.000000774 29 6 -0.000000237 -0.000000423 -0.000000084 30 6 0.000000352 -0.000000701 -0.000000437 31 6 0.000002194 0.000002144 0.000000376 32 1 -0.000001329 0.000001318 0.000001356 33 1 -0.000001599 0.000002484 0.000001994 34 1 0.000005136 0.000009143 -0.000000195 35 1 0.000004530 0.000005960 -0.000000361 36 1 -0.000001590 -0.000000016 0.000000029 37 1 0.000001939 -0.000004938 0.000003603 38 1 0.000001452 -0.000002181 -0.000005285 39 1 -0.000003422 0.000002513 0.000004367 40 1 0.000004036 -0.000003340 0.000001927 41 1 0.000001451 0.000001844 0.000000518 42 1 0.000000988 0.000000765 0.000000404 43 1 0.000000548 0.000000066 -0.000000100 44 1 -0.000001381 -0.000001927 -0.000001716 45 1 0.000000190 0.000002428 0.000001124 46 1 0.000000678 -0.000000636 0.000000109 47 1 0.000000589 -0.000000443 -0.000002021 48 1 0.000002148 0.000000023 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855003 RMS 0.001679456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438887 RMS 0.000895863 Search for a local minimum. Step number 113 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313927 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64695 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59149 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56261 A2 1.86069 0.00000 0.00000 0.00000 0.00000 1.86069 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96349 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A26 1.93039 -0.00000 0.00000 -0.00001 -0.00001 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 0.00000 0.00000 0.00001 0.00001 1.91477 A29 1.89029 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91565 -0.00000 0.00000 -0.00001 -0.00001 1.91564 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91168 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14726 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.15479 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92687 A43 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A44 2.24373 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99055 0.00001 0.00000 0.00002 0.00002 1.99057 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08021 -0.00001 0.00000 -0.00003 -0.00003 2.08018 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09719 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D2 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D3 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10425 -0.00000 0.00000 -0.00000 -0.00000 -3.10425 D5 1.19112 -0.00001 0.00000 -0.00002 -0.00002 1.19110 D6 -0.92694 -0.00001 0.00000 -0.00002 -0.00002 -0.92696 D7 -3.03049 -0.00000 0.00000 -0.00002 -0.00002 -3.03050 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04833 -0.00000 0.00000 -0.00001 -0.00001 3.04832 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03851 0.00000 0.00000 0.00001 0.00001 -3.03850 D13 0.10594 0.00000 0.00000 0.00001 0.00001 0.10595 D14 -1.58818 0.00000 0.00000 0.00001 0.00001 -1.58817 D15 2.55480 0.00000 0.00000 0.00001 0.00001 2.55481 D16 0.50254 0.00000 0.00000 0.00001 0.00001 0.50256 D17 1.42446 0.00000 0.00000 0.00000 0.00000 1.42446 D18 -0.71575 0.00000 0.00000 0.00000 0.00000 -0.71575 D19 -2.76800 0.00000 0.00000 0.00000 0.00000 -2.76800 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13187 0.00000 0.00000 0.00001 0.00001 3.13188 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14071 D30 0.88136 0.00000 0.00000 0.00000 0.00000 0.88136 D31 3.00780 0.00000 0.00000 0.00001 0.00001 3.00780 D32 -1.16138 -0.00000 0.00000 -0.00000 -0.00000 -1.16138 D33 3.01130 0.00000 0.00000 0.00000 0.00000 3.01130 D34 -1.14545 0.00000 0.00000 0.00001 0.00001 -1.14544 D35 0.96856 0.00000 0.00000 0.00000 0.00000 0.96856 D36 -1.17275 0.00000 0.00000 0.00000 0.00000 -1.17274 D37 0.95369 0.00000 0.00000 0.00001 0.00001 0.95370 D38 3.06769 0.00000 0.00000 0.00000 0.00000 3.06770 D39 -1.02033 0.00000 0.00000 0.00001 0.00001 -1.02032 D40 1.09907 0.00000 0.00000 0.00001 0.00001 1.09907 D41 -3.11885 0.00000 0.00000 0.00001 0.00001 -3.11884 D42 3.14089 0.00000 0.00000 0.00001 0.00001 3.14090 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04237 0.00000 0.00000 0.00001 0.00001 1.04238 D45 1.04591 0.00000 0.00000 0.00001 0.00001 1.04591 D46 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11788 D47 -1.05261 0.00000 0.00000 0.00001 0.00001 -1.05261 D48 -0.04946 0.00001 0.00000 0.00002 0.00002 -0.04944 D49 3.13917 0.00000 0.00000 0.00001 0.00001 3.13918 D50 2.02668 0.00001 0.00000 0.00002 0.00002 2.02670 D51 -1.06787 0.00000 0.00000 0.00001 0.00001 -1.06787 D52 -2.15207 0.00001 0.00000 0.00002 0.00002 -2.15205 D53 1.03656 0.00000 0.00000 0.00001 0.00001 1.03657 D54 0.99798 0.00000 0.00000 0.00001 0.00001 0.99798 D55 3.09722 0.00000 0.00000 0.00001 0.00001 3.09723 D56 -1.08701 0.00000 0.00000 0.00001 0.00001 -1.08701 D57 -1.12089 -0.00000 0.00000 -0.00000 -0.00000 -1.12089 D58 0.97835 -0.00000 0.00000 -0.00000 -0.00000 0.97835 D59 3.07730 -0.00000 0.00000 -0.00000 -0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 0.00000 0.00000 0.00000 0.00000 -1.10020 D62 0.99874 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33492 0.00001 0.00000 0.00004 0.00004 2.33496 D64 -0.80379 0.00001 0.00000 0.00002 0.00002 -0.80377 D65 -1.81660 0.00001 0.00000 0.00004 0.00004 -1.81656 D66 1.32787 0.00001 0.00000 0.00003 0.00003 1.32789 D67 0.27237 0.00001 0.00000 0.00004 0.00004 0.27241 D68 -2.86635 0.00001 0.00000 0.00002 0.00002 -2.86632 D69 -0.01436 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D71 3.09560 0.00000 0.00000 0.00000 0.00000 3.09560 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84547 0.00001 0.00000 0.00004 0.00004 2.84551 D74 -0.29562 0.00001 0.00000 0.00004 0.00004 -0.29558 D75 -0.31107 0.00001 0.00000 0.00004 0.00004 -0.31103 D76 2.83103 0.00001 0.00000 0.00005 0.00005 2.83107 D77 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D78 -0.03722 0.00000 0.00000 0.00001 0.00001 -0.03721 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10387 0.00000 0.00000 0.00000 0.00000 3.10387 D81 -3.13179 -0.00000 0.00000 -0.00000 -0.00000 -3.13179 D82 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D83 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01030 D84 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 -0.00000 0.00000 -0.00000 -0.00000 -3.11072 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01087 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D92 -3.12724 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09774 -0.00000 0.00000 -0.00001 -0.00001 -3.09775 D102 0.02911 -0.00000 0.00000 -0.00001 -0.00001 0.02910 D103 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03513 0.00000 0.00000 0.00001 0.00001 -0.03512 D106 3.09485 0.00000 0.00000 0.00001 0.00001 3.09486 D107 -3.13096 -0.00000 0.00000 -0.00001 -0.00001 -3.13097 D108 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13157 0.00000 0.00000 0.00001 0.00001 3.13157 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00139 D123 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033006 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.144186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996890 7.963578 6.677742 2 9 0 -2.064201 10.762670 2.811807 3 9 0 2.429793 9.544767 0.020595 4 8 0 1.047720 8.400180 4.457033 5 7 0 1.087787 11.117222 5.117522 6 7 0 2.050161 10.816854 6.013390 7 7 0 2.793984 12.358049 4.529278 8 7 0 -0.521997 7.364336 6.469101 9 7 0 3.798454 4.339678 11.941499 10 6 0 3.047003 11.588950 5.619385 11 6 0 1.552455 12.026512 4.237365 12 6 0 -0.156935 10.396817 5.118985 13 6 0 -0.093617 9.162032 4.176119 14 6 0 -1.385547 8.298540 4.350442 15 6 0 -1.352746 7.072210 3.431423 16 6 0 -1.511034 7.858045 5.780326 17 6 0 -2.201799 7.297115 8.045305 18 6 0 -0.884324 7.047610 7.757802 19 6 0 3.018823 4.797809 11.243532 20 6 0 0.116858 6.480437 8.667558 21 6 0 -0.083855 6.467098 10.055085 22 6 0 0.862563 5.914376 10.902970 23 6 0 2.039971 5.368512 10.371834 24 6 0 2.255873 5.387737 8.987308 25 6 0 1.300798 5.939592 8.147193 26 6 0 0.035942 9.647189 2.741347 27 6 0 1.181206 9.353092 2.002210 28 6 0 1.318447 9.841876 0.710421 29 6 0 0.344915 10.629766 0.111123 30 6 0 -0.802766 10.930849 0.838556 31 6 0 -0.936779 10.438928 2.127594 32 1 0 3.992013 11.602037 6.144373 33 1 0 0.956886 12.408444 3.420108 34 1 0 0.911121 8.008478 5.339235 35 1 0 -2.250403 8.919881 4.100409 36 1 0 -2.739811 7.102310 8.962219 37 1 0 -0.978640 6.912988 10.479103 38 1 0 0.706203 5.909068 11.976934 39 1 0 3.170530 4.967684 8.581254 40 1 0 1.459832 5.952161 7.074204 41 1 0 1.964258 8.753792 2.450024 42 1 0 0.489477 10.996437 -0.899401 43 1 0 -1.596210 11.541999 0.421098 44 1 0 -0.967224 11.065392 4.822725 45 1 0 -0.325524 10.072216 6.147552 46 1 0 -0.459140 6.479308 3.637417 47 1 0 -2.235745 6.446598 3.587529 48 1 0 -1.327245 7.381791 2.383323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863155 0.000000 3 F 8.733078 5.428640 0.000000 4 O 4.634765 4.239361 4.785622 0.000000 5 N 5.391137 3.921359 5.500205 2.796457 0.000000 6 N 5.835689 5.213544 6.138070 3.044248 1.348690 7 N 7.580336 5.394154 5.326857 4.326590 2.190157 8 N 2.554940 5.225214 7.419607 2.754161 4.301434 9 N 9.328263 12.608601 13.079531 8.948265 9.992472 10 C 7.126857 5.889791 5.992168 3.939092 2.076757 11 C 6.569583 4.087751 4.970907 3.667873 1.348110 12 C 4.051632 3.015723 5.780202 2.424033 1.438166 13 C 4.015396 2.882115 4.876727 1.400708 2.470774 14 C 2.850431 2.983271 5.904021 2.437721 3.827632 15 C 3.746510 3.809145 5.661703 2.928757 5.016100 16 C 1.739041 4.189862 7.179808 2.931252 4.220832 17 C 1.716558 6.278416 9.534126 4.965061 5.829796 18 C 2.543317 6.297352 8.779722 4.056762 5.236606 19 C 8.188855 11.511328 12.199790 7.932143 9.010654 20 C 3.981771 7.575246 9.460959 4.720216 5.919902 21 C 4.704431 8.650941 10.792657 6.029548 6.883018 22 C 6.078418 9.876175 11.578516 6.911123 7.784071 23 C 6.763923 10.153579 11.168760 6.720152 7.846153 24 C 6.289719 9.256876 9.884993 5.572956 7.011895 25 C 4.972517 7.940506 8.961780 4.442501 6.002677 26 C 5.246697 2.379046 3.625397 2.349959 2.985562 27 C 6.422448 3.629741 2.350001 2.636668 3.581348 28 C 7.599939 4.087296 1.341351 4.023541 4.593719 29 C 7.835606 3.621492 2.352049 4.934767 5.084634 30 C 6.907603 2.348025 3.611055 4.787688 4.681716 31 C 5.574520 1.357954 4.070967 3.677093 3.674047 32 H 7.897319 6.963351 6.646318 4.665605 3.118332 33 H 6.782430 3.493647 4.682605 4.141213 2.136726 34 H 4.131123 4.777657 5.740599 0.974869 3.121644 35 H 2.848580 2.256333 6.240160 3.357810 4.123875 36 H 2.454935 7.189037 10.613343 6.027152 6.749202 37 H 4.430284 8.647886 11.310352 6.525581 7.119850 38 H 6.783461 10.734623 12.615193 7.929135 8.621021 39 H 7.115884 9.709314 9.735669 5.770403 7.358810 40 H 4.905645 7.329927 7.975026 3.607245 5.535782 41 H 6.565899 4.516078 2.597015 2.234540 3.670088 42 H 8.875026 4.510985 2.592019 5.978593 6.047803 43 H 7.342520 2.557706 4.511988 5.757618 5.425926 44 H 4.145104 2.310582 6.075564 3.361114 2.076695 45 H 3.444365 3.824516 6.738663 2.745790 2.037266 46 H 4.229281 4.648122 5.551970 2.575296 5.108223 47 H 3.525619 4.388582 6.639948 3.918375 5.933083 48 H 4.644161 3.486696 4.937234 3.313284 5.221271 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329382 6.300461 0.000000 9 N 8.952811 10.965594 7.600131 0.000000 10 C 1.321010 1.357890 5.595279 9.648096 0.000000 11 C 2.205731 1.317772 5.569550 11.112408 2.082093 12 C 2.418194 3.591950 3.339465 9.943879 3.454967 13 C 3.272580 4.321745 2.944994 9.935011 4.223321 14 C 4.572897 5.829243 2.471270 10.008527 5.664319 15 C 5.680553 6.807403 3.162747 10.316152 6.674272 16 C 4.635836 6.352034 1.302441 8.861694 5.892475 17 C 5.881871 7.933054 2.304489 7.741433 7.201032 18 C 5.085407 7.221777 1.375625 6.838467 6.375886 19 C 8.032533 10.113802 6.474540 1.142307 8.817677 20 C 5.439373 7.670638 2.454104 5.371749 6.631291 21 C 6.309493 8.574369 3.722403 4.812151 7.463985 22 C 7.025146 9.266891 4.866065 3.489652 8.055362 23 C 6.977146 9.140986 5.077235 2.571889 7.892638 24 C 6.193692 8.291492 4.238499 3.493598 7.100975 25 C 5.376090 7.517679 2.858053 4.816095 6.430730 26 C 4.016399 4.260546 4.406685 11.268052 4.595653 27 C 4.357436 4.244631 5.177758 11.435637 4.643729 28 C 5.441275 4.805414 6.533593 12.749971 5.489818 29 C 6.146513 5.339007 7.199893 13.836544 6.209852 30 C 5.910252 5.347422 6.670973 13.707301 6.173341 31 C 4.915694 4.834222 5.336089 12.487435 5.420856 32 H 2.098681 2.148339 6.199989 9.294408 1.081124 33 H 3.233190 2.146561 6.076716 12.074502 3.142765 34 H 3.104653 4.808323 1.935290 8.086203 4.178547 35 H 5.074727 6.119703 3.319308 10.910986 6.123212 36 H 6.740717 8.825908 3.347087 7.697867 8.049329 37 H 6.660060 8.904033 4.061078 5.619711 7.854125 38 H 7.839416 10.070539 5.827736 3.467889 8.840748 39 H 6.485518 8.436693 4.882611 3.475619 7.254591 40 H 5.013886 7.020827 2.507596 5.635585 6.033987 41 H 4.118395 4.242924 4.925955 10.627172 4.388087 42 H 7.089052 6.052709 8.277081 14.837469 7.027558 43 H 6.715325 6.067692 7.428671 14.618327 6.970210 44 H 3.253316 3.987951 4.075120 10.891459 4.125869 45 H 2.493264 4.192276 2.733973 9.134496 3.735423 46 H 5.545822 6.777744 2.967434 9.574075 6.506126 47 H 6.584293 7.818587 3.476007 10.518530 7.647198 48 H 6.031908 6.808288 4.164410 11.264367 6.877960 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304322 1.554895 0.000000 14 C 4.747885 2.550081 1.563678 0.000000 15 C 5.799555 3.915462 2.550948 1.532826 0.000000 16 C 5.398315 2.952341 2.506578 1.501450 2.481922 17 C 7.138769 4.727893 4.784658 3.914223 4.696742 18 C 6.566645 4.325463 4.233728 3.664172 4.351733 19 C 10.173041 8.885066 8.870291 8.897656 9.236481 20 C 7.241995 5.292009 5.235291 4.919371 5.470561 21 C 8.211605 6.309763 6.467225 6.131194 6.771200 22 C 9.069976 7.388243 7.530743 7.326245 7.878591 23 C 9.066330 7.596227 7.571650 7.521729 7.910906 24 C 8.193295 6.773215 6.550798 6.575199 6.835748 25 C 7.238831 5.582283 5.300749 5.215017 5.528346 26 C 3.193596 2.500462 1.520110 2.535483 3.005857 27 C 3.504414 3.548841 2.527362 3.635174 3.696753 28 C 4.155325 4.681896 3.803574 4.789908 4.712767 29 C 4.520500 5.038334 4.344048 5.138184 5.153896 30 C 4.277784 4.361692 3.843297 4.427417 4.681296 31 C 3.628752 3.091659 2.556920 3.118286 3.634251 32 H 3.125428 4.440467 5.149760 6.561207 7.513048 33 H 1.080963 2.858920 3.494896 4.821185 5.814629 34 H 4.215451 2.625532 1.921725 2.517247 3.105067 35 H 4.912397 2.757072 2.171657 1.093872 2.160374 36 H 8.061983 5.682911 5.843933 4.953130 5.702155 37 H 8.456587 6.445396 6.750487 6.296493 7.059399 38 H 9.901524 8.241138 8.489652 8.261258 8.866675 39 H 8.444796 7.248090 6.903074 7.053525 7.170064 40 H 6.704772 5.117791 4.595147 4.584818 4.736556 41 H 3.751648 3.784487 2.716784 3.878148 3.846216 42 H 5.345777 6.082628 5.428254 6.193158 6.127755 43 H 4.971191 5.045107 4.692783 5.099426 5.394473 44 H 2.759561 1.091481 2.191818 2.837872 4.246157 45 H 3.315855 1.091668 2.183750 2.738463 4.175234 46 H 5.931097 4.199196 2.760583 2.162461 1.092016 47 H 6.775557 4.719220 3.508380 2.175904 1.093365 48 H 5.770925 4.236019 2.811621 2.171033 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433502 0.000000 18 C 2.227102 1.371368 0.000000 19 C 7.728601 6.612872 5.696181 0.000000 20 C 3.589421 2.535809 1.466869 4.229454 0.000000 21 C 4.716475 3.035428 2.501050 3.718272 1.402032 22 C 5.971039 4.412316 3.771991 2.451971 2.423545 23 C 6.315802 5.208152 4.266618 1.429585 2.799874 24 C 5.529624 4.940033 3.758683 2.453702 2.423142 25 C 4.145952 3.757849 2.480743 3.720564 1.401787 26 C 3.850918 6.217903 5.724467 10.232362 6.719736 27 C 4.874165 7.224318 6.535174 10.465633 7.335656 28 C 6.135592 8.524581 7.894663 11.801709 8.721188 29 C 6.577754 8.974607 8.533146 12.848815 9.512178 30 C 5.862155 8.191371 7.934870 12.668159 9.052356 31 C 4.509232 6.818400 6.572901 11.426694 7.716925 32 H 6.665849 7.778767 6.864738 8.558390 6.900296 33 H 5.689234 7.582574 7.137519 11.107623 7.961321 34 H 2.466582 4.185586 3.161701 7.043545 3.747465 35 H 2.120444 4.265904 4.329907 9.786747 5.693299 36 H 3.493634 1.080804 2.212792 6.608856 2.938385 37 H 4.822353 2.750826 2.726261 4.586725 2.160767 38 H 6.863862 5.083390 4.650498 2.668518 3.409657 39 H 6.173850 5.880085 4.630983 2.672002 3.408927 40 H 3.759330 4.019885 2.676263 4.598508 2.149752 41 H 4.896011 7.126367 6.260829 9.699881 6.873046 42 H 7.646587 10.046677 9.613934 13.866196 10.585830 43 H 6.503852 8.747247 8.633281 13.561258 9.826399 44 H 3.391136 5.109708 4.976356 9.818245 6.081101 45 H 2.538275 3.850073 3.471801 8.060585 4.409876 46 H 2.756711 4.809901 4.181067 8.530924 5.063013 47 H 2.706611 4.538314 4.424786 9.430979 5.598444 48 H 3.435145 5.729752 5.403044 10.201400 6.510720 21 22 23 24 25 21 C 0.000000 22 C 1.385684 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789174 2.426607 1.401391 0.000000 25 C 2.415694 2.790519 2.412786 1.386545 0.000000 26 C 7.976095 9.012730 8.974829 7.879281 6.676025 27 C 8.647436 9.547243 9.309402 8.103737 7.030441 28 C 10.033859 10.932573 10.671199 9.445898 8.398435 29 C 10.788607 11.788420 11.654879 10.484145 9.353602 30 C 10.265783 11.367971 11.397549 10.319085 9.096911 31 C 8.907751 10.035758 10.126088 9.097430 7.841323 32 H 7.633740 8.049050 7.780664 7.050815 6.581581 33 H 8.966919 9.908332 9.952899 9.053806 8.019329 34 H 5.060145 5.944979 5.794029 4.688824 3.509524 35 H 6.794721 8.062162 8.387508 7.527572 6.153828 36 H 2.941420 4.260845 5.276304 5.281784 4.282838 37 H 1.085933 2.137035 3.392480 3.874779 3.403108 38 H 2.151533 1.085299 2.155802 3.407510 3.875744 39 H 3.874460 3.407830 2.155227 1.085321 2.151491 40 H 3.396142 3.875256 3.398760 2.147609 1.084783 41 H 8.201261 8.984894 8.615157 7.358767 6.388868 42 H 11.867787 12.855447 12.693239 11.503247 10.395710 43 H 10.993432 12.148472 12.261766 11.229134 9.973573 44 H 7.021555 8.176214 8.502369 7.743893 6.516889 45 H 5.322038 6.427533 6.750181 6.055755 4.870530 46 H 6.428643 7.406370 7.268549 6.097882 4.871012 47 H 6.816181 7.962314 8.091403 7.103057 5.792643 48 H 7.825510 8.918125 8.899873 7.773519 6.496825 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572479 5.487796 6.306660 7.116652 7.182763 33 H 2.988876 3.375786 3.749721 3.806257 3.456019 34 H 3.193797 3.607863 4.995317 5.875790 5.633274 35 H 2.757427 4.045498 5.007872 5.057054 4.096258 36 H 7.271896 8.299526 9.595148 10.015009 9.187152 37 H 8.269106 9.081672 10.453811 11.093298 10.445778 38 H 9.985934 10.563241 11.948897 12.775484 12.310919 39 H 8.113441 8.153100 9.441291 10.572909 10.549682 40 H 5.869783 6.113027 7.459733 8.462123 8.293973 41 H 2.145095 1.082991 2.151097 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711047 3.937389 4.861310 4.910263 3.989831 45 H 3.451600 4.468920 5.684901 6.099085 5.399116 46 H 3.329192 3.690971 4.799373 5.505230 5.269527 47 H 4.015018 4.757783 5.695432 6.020308 5.451495 48 H 2.668050 3.213036 3.981244 4.302134 3.906047 31 32 33 34 35 31 C 0.000000 32 H 6.463771 0.000000 33 H 3.022508 4.157391 0.000000 34 H 4.431305 4.801439 4.800504 0.000000 35 H 2.815158 7.095034 4.787440 3.515762 0.000000 36 H 7.816396 8.573521 8.516785 5.222687 5.213471 37 H 9.065413 8.092248 9.152907 5.584760 6.806816 38 H 10.964876 8.787788 10.748208 6.964808 8.935667 39 H 9.405010 7.115326 9.322153 4.986185 8.067487 40 H 7.095335 6.260801 7.435654 2.745840 5.605057 41 H 3.370409 5.086502 3.913099 3.164195 4.529318 42 H 3.392303 7.889820 4.568412 6.930098 6.067712 43 H 2.136292 7.999233 4.032753 6.554431 4.565173 44 H 2.767150 5.160308 2.733737 3.624871 2.602212 45 H 4.082668 4.580556 3.813330 2.538048 3.037076 46 H 4.264538 7.234635 6.099754 2.666864 3.062577 47 H 4.444932 8.479444 6.764948 3.925647 2.525943 48 H 3.092563 7.762119 5.617777 3.760377 2.483209 36 37 38 39 40 36 H 0.000000 37 H 2.332060 0.000000 38 H 4.731527 2.467802 0.000000 39 H 6.295546 4.960005 4.299971 0.000000 40 H 4.745993 4.296821 4.960501 2.483321 0.000000 41 H 8.201484 8.747304 10.021834 7.306277 5.430159 42 H 11.083505 12.177860 13.846598 11.550616 9.484972 43 H 9.693783 11.089302 13.060182 11.512236 9.211379 44 H 5.998625 7.016923 8.976121 8.272218 6.091379 45 H 4.750944 5.400890 7.237261 6.648424 4.584870 46 H 5.826072 6.875074 8.439831 6.316727 3.971379 47 H 5.437953 7.020799 8.906520 7.506815 5.104768 48 H 6.734637 8.116832 9.916713 8.029460 5.640568 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423437 5.905037 4.471812 0.000000 45 H 4.544564 7.153877 6.047081 1.775766 0.000000 46 H 3.529311 6.472020 6.104791 4.763956 4.384931 47 H 4.925148 6.946972 6.033109 4.946526 4.831952 48 H 3.566627 5.209839 4.607603 4.432744 4.734053 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344513 0.0740592 0.0661407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9111592317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8568118915 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000549 0.000217 -0.000328 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156625 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004175 0.000000604 -0.000030178 2 9 0.000001699 0.000000076 -0.000004697 3 9 0.000007194 -0.000000336 -0.000003920 4 8 0.000000950 0.000001350 -0.000015046 5 7 -0.000000352 0.000011243 0.000007323 6 7 0.000000270 0.000000827 -0.000006537 7 7 0.000005889 0.000003513 0.000000668 8 7 -0.000005802 0.000011817 0.000003851 9 7 0.035473343 -0.020839564 0.031753366 10 6 -0.000003149 0.000000795 -0.000001154 11 6 -0.000002756 -0.000006101 0.000002153 12 6 -0.000006540 -0.000009027 0.000001543 13 6 -0.000001576 -0.000015651 0.000000322 14 6 0.000000718 -0.000010679 -0.000002403 15 6 -0.000003607 0.000003272 -0.000002531 16 6 -0.000022838 0.000013074 0.000001408 17 6 0.000030155 -0.000001564 -0.000003413 18 6 -0.000042550 0.000003924 -0.000008807 19 6 -0.034517073 0.020282320 -0.030899134 20 6 0.000092787 -0.000048174 0.000084360 21 6 -0.000080875 0.000048694 -0.000153166 22 6 0.000460654 -0.000214320 -0.000206719 23 6 -0.001132415 0.000664274 -0.001017376 24 6 -0.000086690 -0.000007403 0.000546481 25 6 -0.000142176 0.000082693 -0.000051674 26 6 0.000010140 0.000015198 0.000008279 27 6 -0.000004795 -0.000006562 -0.000004374 28 6 -0.000006119 0.000002099 0.000004113 29 6 0.000001695 -0.000000981 -0.000000859 30 6 -0.000000693 -0.000000210 -0.000000103 31 6 -0.000000498 0.000002240 0.000002147 32 1 -0.000001093 0.000001345 0.000001272 33 1 -0.000001726 0.000001769 0.000002169 34 1 -0.000003938 -0.000001619 0.000016377 35 1 0.000004991 0.000004479 -0.000000373 36 1 0.000003062 -0.000001406 -0.000003948 37 1 -0.000014151 0.000005619 -0.000014319 38 1 -0.000011596 0.000001583 0.000018131 39 1 0.000014809 -0.000003829 -0.000013675 40 1 -0.000015080 0.000005723 -0.000006596 41 1 0.000000427 0.000001451 0.000002182 42 1 0.000000993 0.000000816 0.000000086 43 1 0.000000362 0.000000114 -0.000000254 44 1 -0.000000648 -0.000001509 -0.000001292 45 1 -0.000001036 -0.000000591 -0.000001113 46 1 0.000000527 -0.000000768 0.000001319 47 1 0.000000866 0.000000992 -0.000000099 48 1 0.000002418 -0.000001611 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035473343 RMS 0.006044932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970514 RMS 0.003224508 Search for a local minimum. Step number 114 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313759 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64695 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56261 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86069 -0.00001 0.00000 -0.00001 -0.00001 1.86069 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10059 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96349 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93039 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 -0.00001 0.00000 -0.00001 -0.00001 1.91476 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89029 A30 1.91564 0.00001 0.00000 0.00001 0.00001 1.91565 A31 1.91168 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14725 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92687 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11214 -0.00001 0.00000 -0.00001 -0.00001 2.11214 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24373 A45 1.99057 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20934 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08018 0.00003 0.00000 0.00003 0.00003 2.08021 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D2 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00848 D4 -3.10425 -0.00000 0.00000 -0.00000 -0.00000 -3.10425 D5 1.19110 -0.00000 0.00000 -0.00000 -0.00000 1.19110 D6 -0.92696 -0.00000 0.00000 -0.00000 -0.00000 -0.92696 D7 -3.03050 -0.00000 0.00000 -0.00000 -0.00000 -3.03050 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04832 -0.00000 0.00000 -0.00000 -0.00000 3.04832 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D12 -3.03850 0.00000 0.00000 0.00000 0.00000 -3.03850 D13 0.10595 0.00000 0.00000 0.00000 0.00000 0.10595 D14 -1.58817 0.00000 0.00000 0.00000 0.00000 -1.58816 D15 2.55481 0.00000 0.00000 0.00000 0.00000 2.55482 D16 0.50256 0.00000 0.00000 0.00000 0.00000 0.50256 D17 1.42446 0.00000 0.00000 0.00000 0.00000 1.42446 D18 -0.71575 0.00000 0.00000 0.00000 0.00000 -0.71574 D19 -2.76800 0.00000 0.00000 0.00000 0.00000 -2.76800 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D30 0.88136 0.00001 0.00000 0.00001 0.00001 0.88137 D31 3.00780 0.00000 0.00000 0.00000 0.00000 3.00780 D32 -1.16138 0.00001 0.00000 0.00000 0.00000 -1.16138 D33 3.01130 0.00000 0.00000 0.00000 0.00000 3.01131 D34 -1.14544 -0.00000 0.00000 -0.00000 -0.00000 -1.14544 D35 0.96856 0.00000 0.00000 0.00000 0.00000 0.96856 D36 -1.17274 0.00000 0.00000 0.00000 0.00000 -1.17274 D37 0.95370 -0.00000 0.00000 -0.00000 -0.00000 0.95370 D38 3.06770 0.00000 0.00000 0.00000 0.00000 3.06770 D39 -1.02032 -0.00000 0.00000 -0.00000 -0.00000 -1.02032 D40 1.09907 0.00000 0.00000 0.00000 0.00000 1.09907 D41 -3.11884 0.00000 0.00000 0.00000 0.00000 -3.11884 D42 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04238 0.00000 0.00000 0.00000 0.00000 1.04238 D45 1.04591 0.00000 0.00000 0.00000 0.00000 1.04591 D46 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11788 D47 -1.05261 0.00000 0.00000 0.00000 0.00000 -1.05261 D48 -0.04944 0.00000 0.00000 0.00000 0.00000 -0.04944 D49 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D50 2.02670 0.00001 0.00000 0.00001 0.00001 2.02670 D51 -1.06787 0.00000 0.00000 0.00000 0.00000 -1.06787 D52 -2.15205 0.00001 0.00000 0.00001 0.00001 -2.15204 D53 1.03657 0.00000 0.00000 0.00000 0.00000 1.03657 D54 0.99798 -0.00000 0.00000 -0.00000 -0.00000 0.99798 D55 3.09723 -0.00000 0.00000 -0.00000 -0.00000 3.09723 D56 -1.08701 -0.00000 0.00000 -0.00000 -0.00000 -1.08701 D57 -1.12089 0.00001 0.00000 0.00001 0.00001 -1.12089 D58 0.97835 0.00000 0.00000 0.00000 0.00000 0.97836 D59 3.07730 0.00000 0.00000 0.00000 0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 -0.00000 0.00000 -0.00000 -0.00000 -1.10020 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33496 0.00001 0.00000 0.00001 0.00001 2.33497 D64 -0.80377 0.00001 0.00000 0.00001 0.00001 -0.80376 D65 -1.81656 0.00001 0.00000 0.00001 0.00001 -1.81655 D66 1.32789 0.00001 0.00000 0.00001 0.00001 1.32790 D67 0.27241 0.00001 0.00000 0.00001 0.00001 0.27242 D68 -2.86632 0.00001 0.00000 0.00001 0.00001 -2.86631 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14150 D71 3.09560 0.00000 0.00000 0.00000 0.00000 3.09561 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84551 0.00001 0.00000 0.00000 0.00000 2.84551 D74 -0.29558 0.00001 0.00000 0.00001 0.00001 -0.29557 D75 -0.31103 0.00001 0.00000 0.00001 0.00001 -0.31102 D76 2.83107 0.00001 0.00000 0.00001 0.00001 2.83108 D77 3.12840 0.00000 0.00000 0.00000 0.00000 3.12841 D78 -0.03721 0.00000 0.00000 0.00000 0.00000 -0.03721 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10387 0.00000 0.00000 0.00000 0.00000 3.10387 D81 -3.13179 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D82 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D83 0.01030 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D84 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D92 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09775 -0.00000 0.00000 -0.00000 -0.00000 -3.09775 D102 0.02910 -0.00000 0.00000 -0.00000 -0.00000 0.02909 D103 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03512 0.00000 0.00000 0.00000 0.00000 -0.03512 D106 3.09486 0.00000 0.00000 0.00000 0.00000 3.09486 D107 -3.13097 -0.00000 0.00000 -0.00000 -0.00000 -3.13097 D108 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13157 D122 0.00139 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.011536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997449 7.964025 6.677122 2 9 0 -2.064268 10.763075 2.811221 3 9 0 2.429881 9.544812 0.020412 4 8 0 1.047339 8.400349 4.456732 5 7 0 1.087546 11.117396 5.117215 6 7 0 2.049831 10.816966 6.013155 7 7 0 2.793874 12.358108 4.529098 8 7 0 -0.522579 7.364645 6.468669 9 7 0 3.815943 4.328886 11.958012 10 6 0 3.046756 11.588995 5.619225 11 6 0 1.552343 12.026651 4.237092 12 6 0 -0.157229 10.397073 5.118579 13 6 0 -0.093919 9.162283 4.175721 14 6 0 -1.385919 8.298882 4.349939 15 6 0 -1.353128 7.072548 3.430926 16 6 0 -1.511544 7.858407 5.779816 17 6 0 -2.202474 7.297516 8.044748 18 6 0 -0.884998 7.047937 7.757351 19 6 0 3.018318 4.797658 11.243826 20 6 0 0.116114 6.480704 8.667198 21 6 0 -0.084638 6.467351 10.054645 22 6 0 0.861800 5.914535 10.902572 23 6 0 2.039064 5.368687 10.371625 24 6 0 2.255009 5.387910 8.987310 25 6 0 1.300025 5.939816 8.147003 26 6 0 0.035797 9.647431 2.740958 27 6 0 1.181102 9.353244 2.001921 28 6 0 1.318494 9.842011 0.710141 29 6 0 0.345076 10.629972 0.110754 30 6 0 -0.802645 10.931147 0.838086 31 6 0 -0.936810 10.439241 2.127114 32 1 0 3.991727 11.602020 6.144286 33 1 0 0.956861 12.408621 3.419790 34 1 0 0.910631 8.008659 5.338931 35 1 0 -2.250713 8.920278 4.099834 36 1 0 -2.740559 7.102745 8.961623 37 1 0 -0.979424 6.913275 10.478636 38 1 0 0.705376 5.909229 11.976536 39 1 0 3.169691 4.967807 8.581335 40 1 0 1.459176 5.952355 7.074029 41 1 0 1.964068 8.753885 2.449808 42 1 0 0.489755 10.996627 -0.899759 43 1 0 -1.596006 11.542355 0.420554 44 1 0 -0.967446 11.065705 4.822251 45 1 0 -0.325926 10.072484 6.147131 46 1 0 -0.459578 6.479586 3.636995 47 1 0 -2.236181 6.446998 3.586967 48 1 0 -1.327522 7.382120 2.382825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863199 0.000000 3 F 8.733074 5.428642 0.000000 4 O 4.634741 4.239373 4.785619 0.000000 5 N 5.391127 3.921363 5.500207 2.796462 0.000000 6 N 5.835680 5.213549 6.138059 3.044254 1.348688 7 N 7.580330 5.394143 5.326854 4.326602 2.190160 8 N 2.554934 5.225233 7.419579 2.754127 4.301404 9 N 9.355445 12.634851 13.100891 8.972803 10.016213 10 C 7.126848 5.889787 5.992155 3.939102 2.076757 11 C 6.569573 4.087739 4.970914 3.667880 1.348109 12 C 4.051621 3.015735 5.780206 2.424032 1.438169 13 C 4.015385 2.882130 4.876728 1.400707 2.470777 14 C 2.850428 2.983297 5.904021 2.437713 3.827632 15 C 3.746506 3.809166 5.661700 2.928749 5.016099 16 C 1.739030 4.189888 7.179800 2.931235 4.220820 17 C 1.716572 6.278456 9.534097 4.965016 5.829765 18 C 2.543336 6.297391 8.779694 4.056727 5.236577 19 C 8.189635 11.512068 12.200277 7.932767 9.011234 20 C 3.981823 7.575304 9.460929 4.720195 5.919880 21 C 4.704483 8.650975 10.792562 6.029468 6.882961 22 C 6.078539 9.876243 11.578393 6.911046 7.784027 23 C 6.763992 10.153643 11.168722 6.720153 7.846137 24 C 6.289805 9.257032 9.885123 5.573095 7.011962 25 C 4.972550 7.940584 8.961810 4.442541 6.002674 26 C 5.246696 2.379049 3.625402 2.349960 2.985560 27 C 6.422439 3.629741 2.350005 2.636664 3.581346 28 C 7.599938 4.087295 1.341355 4.023537 4.593718 29 C 7.835620 3.621489 2.352051 4.934766 5.084633 30 C 6.907628 2.348021 3.611058 4.787690 4.681715 31 C 5.574541 1.357952 4.070971 3.677098 3.674046 32 H 7.897309 6.963348 6.646299 4.665614 3.118332 33 H 6.782420 3.493623 4.682623 4.141217 2.136724 34 H 4.131082 4.777673 5.740604 0.974878 3.121651 35 H 2.848587 2.256365 6.240167 3.357805 4.123878 36 H 2.454942 7.189078 10.613312 6.027105 6.749170 37 H 4.430351 8.647954 11.310296 6.525526 7.119820 38 H 6.783574 10.734698 12.615081 7.929065 8.620983 39 H 7.115965 9.709464 9.735795 5.770535 7.358866 40 H 4.905696 7.330022 7.975056 3.607288 5.535781 41 H 6.565875 4.516078 2.597019 2.234530 3.670086 42 H 8.875043 4.510982 2.592020 5.978591 6.047802 43 H 7.342556 2.557701 4.511991 5.757622 5.425925 44 H 4.145103 2.310594 6.075574 3.361114 2.076697 45 H 3.444347 3.824532 6.738664 2.745786 2.037271 46 H 4.229269 4.648141 5.551959 2.575286 5.108221 47 H 3.525614 4.388606 6.639947 3.918364 5.933080 48 H 4.644163 3.486715 4.937237 3.313283 5.221276 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329355 6.300435 0.000000 9 N 8.975281 10.986438 7.627024 0.000000 10 C 1.321010 1.357889 5.595252 9.668561 0.000000 11 C 2.205727 1.317775 5.569519 11.135174 2.082091 12 C 2.418200 3.591957 3.339438 9.969295 3.454973 13 C 3.272584 4.321750 2.944973 9.960563 4.223325 14 C 4.572900 5.829244 2.471269 10.035089 5.664321 15 C 5.680555 6.807404 3.162753 10.342058 6.674273 16 C 4.635830 6.352026 1.302448 8.888742 5.892468 17 C 5.881836 7.933025 2.304469 7.768381 7.200997 18 C 5.085373 7.221747 1.375628 6.865686 6.375851 19 C 8.033054 10.114265 6.475300 1.168766 8.818118 20 C 5.439336 7.670603 2.454141 5.398937 6.631247 21 C 6.309418 8.574294 3.722385 4.838427 7.463901 22 C 7.025073 9.266807 4.866089 3.514996 8.055264 23 C 6.977114 9.140945 5.077296 2.599060 7.892590 24 C 6.193735 8.291544 4.238636 3.518966 7.101008 25 C 5.376068 7.517666 2.858116 4.842389 6.430704 26 C 4.016394 4.260540 4.406668 11.292941 4.595646 27 C 4.357427 4.244628 5.177730 11.459071 4.643721 28 C 5.441263 4.805406 6.533569 12.772878 5.489804 29 C 6.146502 5.338991 7.199880 13.860308 6.209835 30 C 5.910245 5.347405 6.670970 13.732224 6.173325 31 C 4.915690 4.834209 5.336087 12.512860 5.420846 32 H 2.098681 2.148337 6.199962 9.312830 1.081124 33 H 3.233185 2.146562 6.076685 12.097839 3.142763 34 H 3.104665 4.808341 1.935240 8.111338 4.178565 35 H 5.074732 6.119706 3.319311 10.937832 6.123216 36 H 6.740679 8.825876 3.347066 7.724012 8.049291 37 H 6.660009 8.903987 4.061069 5.644747 7.854066 38 H 7.839347 10.070462 5.827753 3.489048 8.840656 39 H 6.485546 8.436731 4.882730 3.496828 7.254609 40 H 5.013857 7.020809 2.507663 5.660680 6.033952 41 H 4.118386 4.242930 4.925916 10.649696 4.388083 42 H 7.089040 6.052691 8.277067 14.860840 7.027538 43 H 6.715318 6.067671 7.428674 14.643643 6.970193 44 H 3.253319 3.987953 4.075101 10.917172 4.125872 45 H 2.493276 4.192286 2.733945 9.160259 3.735435 46 H 5.545822 6.777745 2.967436 9.599215 6.506126 47 H 6.584293 7.818587 3.476020 10.544620 7.647198 48 H 6.031913 6.808293 4.164415 11.289893 6.877964 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304323 1.554894 0.000000 14 C 4.747882 2.550077 1.563674 0.000000 15 C 5.799552 3.915458 2.550944 1.532825 0.000000 16 C 5.398302 2.952327 2.506567 1.501449 2.481925 17 C 7.138740 4.727869 4.784635 3.914219 4.696738 18 C 6.566616 4.325446 4.233715 3.664184 4.351747 19 C 10.173581 8.885730 8.870969 8.898402 9.237211 20 C 7.241970 5.292009 5.235298 4.919410 5.470602 21 C 8.211543 6.309733 6.467186 6.131191 6.771187 22 C 9.069919 7.388244 7.530723 7.326278 7.878603 23 C 9.066304 7.596240 7.571672 7.521785 7.910967 24 C 8.193363 6.773307 6.550935 6.575358 6.835939 25 C 7.238828 5.582301 5.300798 5.215092 5.528443 26 C 3.193590 2.500460 1.520111 2.535484 3.005859 27 C 3.504414 3.548840 2.527360 3.635170 3.696748 28 C 4.155325 4.681898 3.803575 4.789908 4.712765 29 C 4.520495 5.038339 4.344051 5.138192 5.153902 30 C 4.277773 4.361699 3.843303 4.427430 4.681307 31 C 3.628741 3.091664 2.556927 3.118299 3.634263 32 H 3.125427 4.440473 5.149763 6.561210 7.513049 33 H 1.080963 2.858916 3.494893 4.821177 5.814624 34 H 4.215460 2.625529 1.921725 2.517236 3.105059 35 H 4.912396 2.757072 2.171656 1.093872 2.160371 36 H 8.061952 5.682886 5.843909 4.953123 5.702148 37 H 8.456555 6.445391 6.750474 6.296513 7.059408 38 H 9.901474 8.241141 8.489638 8.261292 8.866690 39 H 8.444853 7.248173 6.903203 7.053677 7.170254 40 H 6.704772 5.117819 4.595207 4.584912 4.736674 41 H 3.751653 3.784482 2.716777 3.878136 3.846203 42 H 5.345772 6.082634 5.428258 6.193166 6.127760 43 H 4.971178 5.045115 4.692791 5.099443 5.394488 44 H 2.759559 1.091481 2.191818 2.837870 4.246155 45 H 3.315858 1.091667 2.183747 2.738458 4.175228 46 H 5.931094 4.199192 2.760579 2.162460 1.092016 47 H 6.775553 4.719214 3.508375 2.175902 1.093364 48 H 5.770927 4.236021 2.811624 2.171036 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433495 0.000000 18 C 2.227120 1.371360 0.000000 19 C 7.729375 6.613627 5.696942 0.000000 20 C 3.589472 2.535838 1.466902 4.230183 0.000000 21 C 4.716488 3.035471 2.501043 3.718920 1.401959 22 C 5.971099 4.412433 3.772044 2.452435 2.423529 23 C 6.315871 5.208203 4.266667 1.430296 2.799891 24 C 5.529764 4.940058 3.758741 2.454161 2.423127 25 C 4.146020 3.757832 2.480743 3.721206 1.401716 26 C 3.850913 6.217889 5.724459 10.233010 6.719742 27 C 4.874153 7.224289 6.535149 10.466210 7.335639 28 C 6.135585 8.524560 7.894643 11.802263 8.721172 29 C 6.577757 8.974605 8.533141 12.849413 9.512181 30 C 5.862164 8.191384 7.934880 12.668815 9.052378 31 C 4.509242 6.818411 6.572914 11.427377 7.716953 32 H 6.665843 7.778729 6.864699 8.558749 6.900242 33 H 5.689218 7.582547 7.137493 11.108191 7.961303 34 H 2.466554 4.185521 3.161649 7.044193 3.747434 35 H 2.120444 4.265915 4.329927 9.787508 5.693348 36 H 3.493623 1.080802 2.212777 6.609579 2.938401 37 H 4.822379 2.750873 2.726251 4.587297 2.160701 38 H 6.863917 5.083491 4.650534 2.668737 3.409624 39 H 6.173980 5.880104 4.631025 2.672213 3.408894 40 H 3.759414 4.019879 2.676262 4.599072 2.149687 41 H 4.895990 7.126320 6.260787 9.700409 6.873007 42 H 7.646591 10.046677 9.613930 13.866777 10.585831 43 H 6.503868 8.747273 8.633302 13.561937 9.826433 44 H 3.391126 5.109699 4.976351 9.818929 6.081115 45 H 2.538257 3.850042 3.471779 8.061269 4.409877 46 H 2.756712 4.809884 4.181069 8.531620 5.063039 47 H 2.706615 4.538318 4.424808 9.431733 5.598497 48 H 3.435151 5.729753 5.403057 10.202113 6.510758 21 22 23 24 25 21 C 0.000000 22 C 1.385760 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788969 2.426231 1.401189 0.000000 25 C 2.415509 2.790312 2.412739 1.386619 0.000000 26 C 7.976053 9.012698 8.974843 7.879425 6.676077 27 C 8.647360 9.547160 9.309390 8.103876 7.030481 28 C 10.033786 10.932487 10.671181 9.446036 8.398475 29 C 10.788560 11.788371 11.654878 10.484288 9.353651 30 C 10.265767 11.367966 11.397571 10.319233 9.096970 31 C 8.907741 10.035767 10.126120 9.097579 7.841385 32 H 7.633641 8.048926 7.780599 7.050825 6.581541 33 H 8.966867 9.908290 9.952881 9.053886 8.019335 34 H 5.060054 5.944900 5.794033 4.688960 3.509559 35 H 6.794741 8.062225 8.387571 7.527721 6.153899 36 H 2.941486 4.260999 5.276349 5.281763 4.282795 37 H 1.085937 2.137126 3.392414 3.874578 3.402943 38 H 2.151578 1.085309 2.155609 3.407141 3.875547 39 H 3.874265 3.407462 2.155031 1.085331 2.151534 40 H 3.395976 3.875052 3.398688 2.147695 1.084785 41 H 8.201157 8.984772 8.615125 7.358897 6.388894 42 H 11.867739 12.855391 12.693233 11.503389 10.395757 43 H 10.993434 12.148492 12.261799 11.229284 9.973638 44 H 7.021549 8.176246 8.502392 7.743984 6.516912 45 H 5.322017 6.427554 6.750202 6.055830 4.870539 46 H 6.428605 7.406344 7.268601 6.098083 4.871112 47 H 6.816187 7.962354 8.091481 7.103250 5.792747 48 H 7.825495 8.918129 8.899929 7.773713 6.496921 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443734 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396940 1.386205 32 H 5.572471 5.487786 6.306642 7.116631 7.182745 33 H 2.988870 3.375792 3.749729 3.806258 3.456008 34 H 3.193803 3.607867 4.995321 5.875796 5.633282 35 H 2.757431 4.045498 5.007878 5.057068 4.096278 36 H 7.271881 8.299496 9.595126 10.015007 9.187167 37 H 8.269096 9.081631 10.453775 11.093292 10.445801 38 H 9.985909 10.563167 11.948821 12.775446 12.310924 39 H 8.113580 8.153235 9.441424 10.573046 10.549824 40 H 5.869846 6.113072 7.459777 8.462181 8.294045 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166724 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711047 3.937390 4.861316 4.910273 3.989841 45 H 3.451598 4.468916 5.684901 6.099089 5.399123 46 H 3.329192 3.690962 4.799365 5.505229 5.269533 47 H 4.015020 4.757779 5.695433 6.020317 5.451510 48 H 2.668058 3.213037 3.981248 4.302143 3.906060 31 32 33 34 35 31 C 0.000000 32 H 6.463760 0.000000 33 H 3.022492 4.157389 0.000000 34 H 4.431314 4.801457 4.800511 0.000000 35 H 2.815176 7.095039 4.787435 3.515752 0.000000 36 H 7.816408 8.573479 8.516757 5.222621 5.213480 37 H 9.065438 8.092172 9.152886 5.584688 6.806861 38 H 10.964894 8.787668 10.748174 6.964735 8.935733 39 H 9.405154 7.115317 9.322225 4.986313 8.067631 40 H 7.095411 6.260746 7.435667 2.745879 5.605148 41 H 3.370408 5.086496 3.913110 3.164195 4.529311 42 H 3.392304 7.889795 4.568415 6.930104 6.067728 43 H 2.136293 7.999214 4.032737 6.554439 4.565197 44 H 2.767157 5.160310 2.733730 3.624867 2.602214 45 H 4.082674 4.580569 3.813328 2.538037 3.037073 46 H 4.264547 7.234635 6.099748 2.666857 3.062574 47 H 4.444946 8.479444 6.764941 3.925633 2.525937 48 H 3.092578 7.762122 5.617777 3.760378 2.483210 36 37 38 39 40 36 H 0.000000 37 H 2.332129 0.000000 38 H 4.731664 2.467866 0.000000 39 H 6.295525 4.959813 4.299595 0.000000 40 H 4.745965 4.296683 4.960308 2.483379 0.000000 41 H 8.201435 8.747233 10.021723 7.306405 5.430185 42 H 11.083506 12.177854 13.846555 11.550752 9.485027 43 H 9.693813 11.089345 13.060213 11.512380 9.211458 44 H 5.998616 7.016945 8.976156 8.272302 6.091415 45 H 4.750913 5.400888 7.237281 6.648490 4.584887 46 H 5.826051 6.875055 8.439809 6.316928 3.971498 47 H 5.437953 7.020823 8.906561 7.507008 5.104894 48 H 6.734635 8.116843 9.916721 8.029655 5.640683 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423435 5.905049 4.471824 0.000000 45 H 4.544555 7.153882 6.047091 1.775766 0.000000 46 H 3.529293 6.472019 6.104800 4.763953 4.384924 47 H 4.925135 6.946983 6.033130 4.946521 4.831942 48 H 3.566622 5.209848 4.607619 4.432747 4.734052 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772240 1.774845 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343047 0.0740052 0.0660880 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0249911211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9706247334 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000532 -0.000244 0.000363 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245581 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002933 -0.000015132 0.000002910 2 9 -0.000001157 -0.000001806 0.000000269 3 9 -0.000000677 0.000001328 0.000001804 4 8 -0.000003647 -0.000008988 -0.000000844 5 7 -0.000007371 0.000008674 0.000006265 6 7 0.000001411 -0.000003937 -0.000001621 7 7 -0.000002626 -0.000000575 0.000000363 8 7 0.000002014 -0.000001051 -0.000000519 9 7 -0.009855091 0.005791087 -0.008821843 10 6 -0.000000279 0.000000327 0.000001176 11 6 0.000000967 -0.000000473 -0.000002029 12 6 -0.000000273 -0.000005104 -0.000000303 13 6 0.000003045 -0.000006214 -0.000002016 14 6 -0.000000856 -0.000007096 -0.000004998 15 6 -0.000005461 -0.000002349 0.000000607 16 6 0.000008985 0.000004560 0.000001913 17 6 -0.000005150 0.000010764 0.000003708 18 6 0.000010683 -0.000008971 -0.000000959 19 6 0.009588982 -0.005634112 0.008585841 20 6 -0.000026092 0.000015078 -0.000022814 21 6 0.000017470 -0.000023461 0.000041047 22 6 -0.000128026 0.000061159 0.000057527 23 6 0.000314163 -0.000185037 0.000282919 24 6 0.000024179 0.000002366 -0.000151489 25 6 0.000045147 -0.000011165 0.000015551 26 6 0.000006860 0.000014571 0.000005007 27 6 -0.000003457 -0.000008459 -0.000002761 28 6 0.000002583 0.000000091 -0.000000761 29 6 -0.000000210 -0.000000373 -0.000000062 30 6 0.000000366 -0.000000673 -0.000000425 31 6 0.000002112 0.000002000 0.000000317 32 1 -0.000001328 0.000001314 0.000001354 33 1 -0.000001560 0.000002396 0.000001924 34 1 0.000005143 0.000009124 -0.000000202 35 1 0.000004439 0.000005897 -0.000000192 36 1 -0.000001579 0.000000002 0.000000040 37 1 0.000001952 -0.000004908 0.000003601 38 1 0.000001479 -0.000002129 -0.000005281 39 1 -0.000003433 0.000002491 0.000004365 40 1 0.000004044 -0.000003314 0.000001927 41 1 0.000001449 0.000001838 0.000000514 42 1 0.000000983 0.000000758 0.000000401 43 1 0.000000543 0.000000058 -0.000000104 44 1 -0.000001361 -0.000001893 -0.000001706 45 1 0.000000146 0.000002394 0.000001108 46 1 0.000000686 -0.000000627 0.000000101 47 1 0.000000597 -0.000000452 -0.000002011 48 1 0.000002141 0.000000025 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855091 RMS 0.001679453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438866 RMS 0.000895862 Search for a local minimum. Step number 115 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313919 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24383 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05212 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86069 0.00000 0.00000 0.00000 0.00000 1.86069 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10059 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A26 1.93039 -0.00000 0.00000 -0.00001 -0.00001 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 0.00000 0.00000 0.00001 0.00001 1.91477 A29 1.89029 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91565 -0.00000 0.00000 -0.00001 -0.00001 1.91564 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15480 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11214 0.00000 0.00000 0.00000 0.00000 2.11214 A44 2.24373 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08021 -0.00001 0.00000 -0.00003 -0.00003 2.08017 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D2 -3.13985 -0.00000 0.00000 -0.00001 -0.00001 -3.13986 D3 0.00848 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10425 -0.00000 0.00000 -0.00000 -0.00000 -3.10426 D5 1.19110 -0.00001 0.00000 -0.00002 -0.00002 1.19108 D6 -0.92696 -0.00001 0.00000 -0.00002 -0.00002 -0.92698 D7 -3.03050 -0.00000 0.00000 -0.00002 -0.00002 -3.03052 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04832 -0.00000 0.00000 -0.00001 -0.00001 3.04831 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12935 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03850 0.00000 0.00000 0.00001 0.00001 -3.03849 D13 0.10595 0.00000 0.00000 0.00001 0.00001 0.10597 D14 -1.58816 0.00000 0.00000 0.00001 0.00001 -1.58815 D15 2.55482 0.00000 0.00000 0.00001 0.00001 2.55483 D16 0.50256 0.00000 0.00000 0.00001 0.00001 0.50258 D17 1.42446 0.00000 0.00000 0.00000 0.00000 1.42447 D18 -0.71574 0.00000 0.00000 0.00000 0.00000 -0.71574 D19 -2.76800 0.00000 0.00000 0.00000 0.00000 -2.76799 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00709 D27 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D30 0.88137 0.00000 0.00000 0.00000 0.00000 0.88137 D31 3.00780 0.00000 0.00000 0.00001 0.00001 3.00781 D32 -1.16138 -0.00000 0.00000 -0.00000 -0.00000 -1.16138 D33 3.01131 0.00000 0.00000 0.00000 0.00000 3.01131 D34 -1.14544 0.00000 0.00000 0.00001 0.00001 -1.14543 D35 0.96856 0.00000 0.00000 0.00000 0.00000 0.96856 D36 -1.17274 0.00000 0.00000 0.00000 0.00000 -1.17274 D37 0.95370 0.00000 0.00000 0.00001 0.00001 0.95370 D38 3.06770 0.00000 0.00000 0.00000 0.00000 3.06770 D39 -1.02032 0.00000 0.00000 0.00001 0.00001 -1.02031 D40 1.09907 0.00000 0.00000 0.00001 0.00001 1.09908 D41 -3.11884 0.00000 0.00000 0.00001 0.00001 -3.11883 D42 3.14090 0.00000 0.00000 0.00001 0.00001 3.14091 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04238 0.00000 0.00000 0.00001 0.00001 1.04239 D45 1.04591 0.00000 0.00000 0.00001 0.00001 1.04592 D46 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11788 D47 -1.05261 0.00000 0.00000 0.00001 0.00001 -1.05260 D48 -0.04944 0.00001 0.00000 0.00002 0.00002 -0.04942 D49 3.13918 0.00000 0.00000 0.00001 0.00001 3.13918 D50 2.02670 0.00001 0.00000 0.00002 0.00002 2.02672 D51 -1.06787 0.00000 0.00000 0.00001 0.00001 -1.06786 D52 -2.15204 0.00001 0.00000 0.00002 0.00002 -2.15202 D53 1.03657 0.00000 0.00000 0.00001 0.00001 1.03658 D54 0.99798 0.00000 0.00000 0.00001 0.00001 0.99799 D55 3.09723 0.00000 0.00000 0.00001 0.00001 3.09724 D56 -1.08701 0.00000 0.00000 0.00001 0.00001 -1.08700 D57 -1.12089 -0.00000 0.00000 -0.00000 -0.00000 -1.12089 D58 0.97836 -0.00000 0.00000 -0.00000 -0.00000 0.97835 D59 3.07730 -0.00000 0.00000 -0.00000 -0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 0.00000 0.00000 0.00000 0.00000 -1.10020 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33497 0.00001 0.00000 0.00004 0.00004 2.33500 D64 -0.80376 0.00001 0.00000 0.00002 0.00002 -0.80374 D65 -1.81655 0.00001 0.00000 0.00004 0.00004 -1.81652 D66 1.32790 0.00001 0.00000 0.00003 0.00003 1.32793 D67 0.27242 0.00001 0.00000 0.00004 0.00004 0.27245 D68 -2.86631 0.00001 0.00000 0.00002 0.00002 -2.86629 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14150 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D71 3.09561 0.00000 0.00000 0.00000 0.00000 3.09561 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84551 0.00001 0.00000 0.00004 0.00004 2.84555 D74 -0.29557 0.00001 0.00000 0.00004 0.00004 -0.29553 D75 -0.31102 0.00001 0.00000 0.00004 0.00004 -0.31098 D76 2.83108 0.00001 0.00000 0.00005 0.00005 2.83113 D77 3.12841 0.00000 0.00000 0.00000 0.00000 3.12841 D78 -0.03721 0.00000 0.00000 0.00001 0.00001 -0.03721 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10387 0.00000 0.00000 0.00000 0.00000 3.10388 D81 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D82 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D83 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D84 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 -0.00000 0.00000 -0.00000 -0.00000 -3.11072 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D92 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09775 -0.00000 0.00000 -0.00001 -0.00001 -3.09776 D102 0.02909 -0.00000 0.00000 -0.00001 -0.00001 0.02908 D103 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03512 0.00000 0.00000 0.00001 0.00001 -0.03511 D106 3.09486 0.00000 0.00000 0.00001 0.00001 3.09487 D107 -3.13097 -0.00000 0.00000 -0.00001 -0.00001 -3.13098 D108 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D121 3.13157 0.00000 0.00000 0.00000 0.00000 3.13158 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00991 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033007 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.142944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996915 7.963523 6.677716 2 9 0 -2.064175 10.762726 2.811849 3 9 0 2.429739 9.544715 0.020556 4 8 0 1.047718 8.400157 4.457017 5 7 0 1.087821 11.117195 5.117531 6 7 0 2.050210 10.816793 6.013372 7 7 0 2.794024 12.358006 4.529274 8 7 0 -0.522004 7.364347 6.469102 9 7 0 3.798476 4.339781 11.941527 10 6 0 3.047055 11.588882 5.619361 11 6 0 1.552484 12.026494 4.237381 12 6 0 -0.156908 10.396801 5.119001 13 6 0 -0.093613 9.162027 4.176120 14 6 0 -1.385551 8.298549 4.350439 15 6 0 -1.352768 7.072225 3.431412 16 6 0 -1.511043 7.858042 5.780319 17 6 0 -2.201826 7.297061 8.045281 18 6 0 -0.884340 7.047593 7.757793 19 6 0 3.018838 4.797890 11.243553 20 6 0 0.116845 6.480439 8.667557 21 6 0 -0.083910 6.467027 10.055077 22 6 0 0.862516 5.914330 10.902969 23 6 0 2.039976 5.368565 10.371848 24 6 0 2.255919 5.387860 8.987330 25 6 0 1.300836 5.939689 8.147207 26 6 0 0.035941 9.647197 2.741351 27 6 0 1.181183 9.353070 2.002192 28 6 0 1.318414 9.841853 0.710402 29 6 0 0.344893 10.629771 0.111124 30 6 0 -0.802767 10.930883 0.838579 31 6 0 -0.936770 10.438961 2.127617 32 1 0 3.992077 11.601945 6.144328 33 1 0 0.956903 12.408453 3.420147 34 1 0 0.911125 8.008464 5.339224 35 1 0 -2.250400 8.919902 4.100411 36 1 0 -2.739847 7.102234 8.962184 37 1 0 -0.978737 6.912840 10.479088 38 1 0 0.706121 5.908966 11.976927 39 1 0 3.170616 4.967883 8.581287 40 1 0 1.459904 5.952310 7.074224 41 1 0 1.964227 8.753746 2.449991 42 1 0 0.489447 10.996441 -0.899401 43 1 0 -1.596203 11.542054 0.421135 44 1 0 -0.967193 11.065388 4.822758 45 1 0 -0.325489 10.072190 6.147567 46 1 0 -0.459170 6.479308 3.637402 47 1 0 -2.235775 6.446624 3.587513 48 1 0 -1.327261 7.381811 2.383314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863175 0.000000 3 F 8.733071 5.428640 0.000000 4 O 4.634782 4.239362 4.785623 0.000000 5 N 5.391187 3.921339 5.500236 2.796459 0.000000 6 N 5.835750 5.213524 6.138083 3.044234 1.348690 7 N 7.580387 5.394123 5.326899 4.326590 2.190157 8 N 2.554940 5.225205 7.419605 2.754163 4.301412 9 N 9.328267 12.608566 13.079539 8.948252 9.992393 10 C 7.126915 5.889765 5.992188 3.939081 2.076757 11 C 6.569627 4.087722 4.970958 3.667880 1.348110 12 C 4.051675 3.015712 5.780220 2.424033 1.438166 13 C 4.015415 2.882115 4.876727 1.400708 2.470774 14 C 2.850430 2.983280 5.904004 2.437720 3.827632 15 C 3.746482 3.809168 5.661670 2.928754 5.016100 16 C 1.739041 4.189864 7.179798 2.931258 4.220836 17 C 1.716558 6.278423 9.534126 4.965077 5.829830 18 C 2.543318 6.297348 8.779725 4.056772 5.236608 19 C 8.188858 11.511296 12.199798 7.932132 9.010582 20 C 3.981772 7.575233 9.460967 4.720221 5.919880 21 C 4.704430 8.650944 10.792692 6.029581 6.883049 22 C 6.078418 9.876168 11.578549 6.911146 7.784077 23 C 6.763926 10.153552 11.168769 6.720145 7.846094 24 C 6.289724 9.256833 9.884973 5.572918 7.011781 25 C 4.972522 7.940468 8.961757 4.442462 6.002573 26 C 5.246708 2.379046 3.625397 2.349960 2.985562 27 C 6.422450 3.629741 2.350001 2.636669 3.581367 28 C 7.599936 4.087297 1.341351 4.023542 4.593741 29 C 7.835604 3.621492 2.352049 4.934768 5.084648 30 C 6.907607 2.348025 3.611055 4.787689 4.681717 31 C 5.574531 1.357954 4.070966 3.677094 3.674039 32 H 7.897381 6.963325 6.646328 4.665589 3.118333 33 H 6.782465 3.493616 4.682677 4.141229 2.136726 34 H 4.131144 4.777656 5.740600 0.974869 3.121631 35 H 2.848587 2.256341 6.240137 3.357809 4.123875 36 H 2.454934 7.189045 10.613344 6.027170 6.749246 37 H 4.430282 8.647910 11.310410 6.525639 7.119940 38 H 6.783459 10.734626 12.615243 7.929172 8.621059 39 H 7.115890 9.709256 9.735625 5.770338 7.358646 40 H 4.905653 7.329876 7.974973 3.607163 5.535624 41 H 6.565900 4.516078 2.597015 2.234540 3.670115 42 H 8.875022 4.510985 2.592019 5.978593 6.047819 43 H 7.342525 2.557706 4.511988 5.757619 5.425922 44 H 4.145142 2.310569 6.075586 3.361114 2.076695 45 H 3.444423 3.824511 6.738677 2.745787 2.037266 46 H 4.229249 4.648145 5.551945 2.575294 5.108225 47 H 3.525573 4.388603 6.639908 3.918374 5.933084 48 H 4.644138 3.486728 4.937188 3.313276 5.221270 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329360 6.300445 0.000000 9 N 8.952717 10.965508 7.600131 0.000000 10 C 1.321010 1.357890 5.595261 9.648000 0.000000 11 C 2.205731 1.317772 5.569532 11.112331 2.082093 12 C 2.418194 3.591950 3.339438 9.943813 3.454967 13 C 3.272571 4.321741 2.944985 9.934987 4.223312 14 C 4.572894 5.829239 2.471271 10.008526 5.664315 15 C 5.680543 6.807398 3.162762 10.316183 6.674261 16 C 4.635843 6.352039 1.302441 8.861695 5.892481 17 C 5.881920 7.933094 2.304489 7.741438 7.201081 18 C 5.085416 7.221785 1.375626 6.838468 6.375898 19 C 8.032449 10.113726 6.474539 1.142307 8.817592 20 C 5.439353 7.670624 2.454104 5.371750 6.631276 21 C 6.309541 8.574417 3.722409 4.812151 7.464042 22 C 7.025164 9.266913 4.866069 3.489652 8.055388 23 C 6.977078 9.140927 5.077235 2.571889 7.892573 24 C 6.193550 8.291366 4.238494 3.493599 7.100830 25 C 5.375961 7.517569 2.858047 4.816096 6.430605 26 C 4.016386 4.260537 4.406680 11.268033 4.595638 27 C 4.357437 4.244649 5.177755 11.435631 4.643732 28 C 5.441279 4.805438 6.533590 12.749968 5.489826 29 C 6.146513 5.339016 7.199888 13.836533 6.209851 30 C 5.910243 5.347412 6.670967 13.707280 6.173327 31 C 4.915679 4.834203 5.336082 12.487409 5.420836 32 H 2.098681 2.148339 6.199971 9.294301 1.081124 33 H 3.233190 2.146561 6.076701 12.074433 3.142765 34 H 3.104626 4.808311 1.935295 8.086188 4.178526 35 H 5.074728 6.119697 3.319307 10.910981 6.123209 36 H 6.740779 8.825960 3.347087 7.697876 8.049393 37 H 6.660179 8.904148 4.061090 5.619709 7.854255 38 H 7.839473 10.070601 5.827741 3.467889 8.840819 39 H 6.485310 8.436501 4.882603 3.475620 7.254372 40 H 5.013688 7.020655 2.507585 5.635584 6.033790 41 H 4.118402 4.242955 4.925954 10.627174 4.388099 42 H 7.089054 6.052723 8.277075 14.837461 7.027560 43 H 6.715314 6.067675 7.428663 14.618301 6.970193 44 H 3.253319 3.987951 4.075088 10.891385 4.125871 45 H 2.493268 4.192277 2.733937 9.134417 3.735426 46 H 5.545809 6.777743 2.967451 9.574112 6.506115 47 H 6.584287 7.818583 3.476029 10.518580 7.647191 48 H 6.031893 6.808278 4.164421 11.264394 6.877942 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304324 1.554895 0.000000 14 C 4.747885 2.550082 1.563678 0.000000 15 C 5.799557 3.915463 2.550948 1.532826 0.000000 16 C 5.398319 2.952342 2.506580 1.501450 2.481920 17 C 7.138800 4.727916 4.784670 3.914222 4.696727 18 C 6.566647 4.325456 4.233729 3.664173 4.351736 19 C 10.172972 8.885005 8.870269 8.897656 9.236509 20 C 7.241977 5.291983 5.235285 4.919372 5.470575 21 C 8.211640 6.309777 6.467245 6.131202 6.771204 22 C 9.069987 7.388238 7.530752 7.326251 7.878602 23 C 9.066275 7.596174 7.571632 7.521729 7.910931 24 C 8.193185 6.773123 6.550754 6.575194 6.835783 25 C 7.238733 5.582195 5.300706 5.215011 5.528379 26 C 3.193597 2.500463 1.520110 2.535480 3.005857 27 C 3.504445 3.548854 2.527362 3.635162 3.696732 28 C 4.155361 4.681911 3.803575 4.789894 4.712743 29 C 4.520522 5.038345 4.344048 5.138174 5.153882 30 C 4.277783 4.361696 3.843297 4.427413 4.681296 31 C 3.628740 3.091657 2.556920 3.118286 3.634260 32 H 3.125428 4.440467 5.149748 6.561201 7.513032 33 H 1.080963 2.858920 3.494904 4.821187 5.814640 34 H 4.215444 2.625519 1.921722 2.517253 3.105076 35 H 4.912392 2.757075 2.171656 1.093872 2.160374 36 H 8.062022 5.682940 5.843947 4.953129 5.702135 37 H 8.456680 6.445457 6.750533 6.296509 7.059394 38 H 9.901568 8.241155 8.489675 8.261266 8.866681 39 H 8.444634 7.247965 6.903009 7.053515 7.170109 40 H 6.704622 5.117663 4.595074 4.584807 4.736603 41 H 3.751689 3.784502 2.716784 3.878134 3.846187 42 H 5.345801 6.082640 5.428254 6.193147 6.127738 43 H 4.971182 5.045109 4.692783 5.099424 5.394478 44 H 2.759559 1.091481 2.191818 2.837871 4.246159 45 H 3.315855 1.091668 2.183750 2.738467 4.175235 46 H 5.931104 4.199196 2.760585 2.162461 1.092016 47 H 6.775558 4.719221 3.508380 2.175905 1.093365 48 H 5.770925 4.236021 2.811621 2.171033 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433502 0.000000 18 C 2.227102 1.371368 0.000000 19 C 7.728601 6.612877 5.696182 0.000000 20 C 3.589422 2.535811 1.466870 4.229455 0.000000 21 C 4.716480 3.035424 2.501051 3.718272 1.402033 22 C 5.971042 4.412314 3.771992 2.451971 2.423546 23 C 6.315803 5.208156 4.266620 1.429584 2.799876 24 C 5.529622 4.940040 3.758684 2.453702 2.423143 25 C 4.145949 3.757857 2.480744 3.720564 1.401787 26 C 3.850917 6.217910 5.724469 10.232346 6.719733 27 C 4.874160 7.224323 6.535178 10.465629 7.335660 28 C 6.135584 8.524582 7.894665 11.801707 8.721191 29 C 6.577747 8.974608 8.533145 12.848806 9.512177 30 C 5.862150 8.191372 7.934867 12.668140 9.052350 31 C 4.509232 6.818405 6.572900 11.426672 7.716918 32 H 6.665857 7.778823 6.864753 8.558298 6.900285 33 H 5.689236 7.582595 7.137518 11.107562 7.961303 34 H 2.466594 4.185606 3.161715 7.043532 3.747471 35 H 2.120445 4.265908 4.329908 9.786743 5.693299 36 H 3.493633 1.080804 2.212792 6.608866 2.938389 37 H 4.822362 2.750816 2.726264 4.586724 2.160768 38 H 6.863866 5.083385 4.650498 2.668518 3.409657 39 H 6.173846 5.880094 4.630984 2.672003 3.408927 40 H 3.759325 4.019896 2.676264 4.598507 2.149752 41 H 4.896006 7.126373 6.260835 9.699884 6.873054 42 H 7.646579 10.046676 9.613933 13.866189 10.585830 43 H 6.503849 8.747247 8.633277 13.561235 9.826390 44 H 3.391130 5.109722 4.976341 9.818177 6.081067 45 H 2.538279 3.850104 3.471790 8.060511 4.409839 46 H 2.756708 4.809882 4.181069 8.530958 5.063028 47 H 2.706610 4.538291 4.424791 9.431025 5.598465 48 H 3.435144 5.729740 5.403046 10.201425 6.510731 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789174 2.426606 1.401390 0.000000 25 C 2.415693 2.790518 2.412786 1.386545 0.000000 26 C 7.976116 9.012743 8.974817 7.879245 6.675991 27 C 8.647465 9.547267 9.309401 8.103708 7.030412 28 C 10.033888 10.932598 10.671200 9.445872 8.398408 29 C 10.788629 11.788437 11.654873 10.484116 9.353573 30 C 10.265798 11.367978 11.397535 10.319051 9.096879 31 C 8.907763 10.035762 10.126070 9.097393 7.841288 32 H 7.633807 8.049086 7.780595 7.050656 6.581447 33 H 8.966946 9.908338 9.952850 9.053711 8.019245 34 H 5.060177 5.945000 5.794021 4.688786 3.509483 35 H 6.794727 8.062165 8.387505 7.527563 6.153820 36 H 2.941412 4.260843 5.276312 5.281798 4.282852 37 H 1.085932 2.137033 3.392479 3.874779 3.403108 38 H 2.151532 1.085299 2.155802 3.407509 3.875743 39 H 3.874459 3.407829 2.155227 1.085321 2.151490 40 H 3.396142 3.875255 3.398759 2.147608 1.084783 41 H 8.201297 8.984926 8.615162 7.358741 6.388840 42 H 11.867810 12.855465 12.693234 11.503219 10.395683 43 H 10.993441 12.148474 12.261748 11.229098 9.973541 44 H 7.021557 8.176197 8.502309 7.743800 6.516802 45 H 5.322048 6.427519 6.750116 6.055647 4.870426 46 H 6.428648 7.406384 7.268579 6.097926 4.871052 47 H 6.816180 7.962326 8.091443 7.103120 5.792703 48 H 7.825516 8.918136 8.899895 7.773548 6.496851 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572460 5.487792 6.306659 7.116645 7.182745 33 H 2.988891 3.375836 3.749779 3.806298 3.456030 34 H 3.193797 3.607863 4.995317 5.875790 5.633273 35 H 2.757418 4.045481 5.007852 5.057036 4.096247 36 H 7.271905 8.299532 9.595150 10.015010 9.187154 37 H 8.269150 9.081725 10.453862 11.093343 10.445815 38 H 9.985959 10.563279 11.948937 12.775515 12.310938 39 H 8.113385 8.153048 9.441243 10.572859 10.549629 40 H 5.869723 6.112966 7.459678 8.462072 8.293922 41 H 2.145095 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711052 3.937404 4.861328 4.910279 3.989839 45 H 3.451601 4.468928 5.684912 6.099094 5.399120 46 H 3.329199 3.690958 4.799359 5.505225 5.269534 47 H 4.015016 4.757759 5.695403 6.020287 5.451489 48 H 2.668049 3.213005 3.981210 4.302114 3.906048 31 32 33 34 35 31 C 0.000000 32 H 6.463748 0.000000 33 H 3.022504 4.157391 0.000000 34 H 4.431304 4.801414 4.800506 0.000000 35 H 2.815152 7.095032 4.787435 3.515766 0.000000 36 H 7.816403 8.573595 8.516812 5.222709 5.213475 37 H 9.065448 8.092394 9.152983 5.584816 6.806830 38 H 10.964892 8.787875 10.748242 6.964842 8.935673 39 H 9.404955 7.115079 9.322015 4.986121 8.067473 40 H 7.095281 6.260590 7.435527 2.745752 5.605044 41 H 3.370409 5.086506 3.913155 3.164196 4.529301 42 H 3.392303 7.889815 4.568456 6.930099 6.067693 43 H 2.136292 7.999212 4.032749 6.554430 4.565164 44 H 2.767151 5.160311 2.733731 3.624859 2.602213 45 H 4.082669 4.580561 3.813328 2.538030 3.037087 46 H 4.264552 7.234618 6.099772 2.666875 3.062577 47 H 4.444937 8.479433 6.764954 3.925661 2.525942 48 H 3.092576 7.762095 5.617789 3.760381 2.483210 36 37 38 39 40 36 H 0.000000 37 H 2.332032 0.000000 38 H 4.731518 2.467800 0.000000 39 H 6.295563 4.960004 4.299971 0.000000 40 H 4.746012 4.296822 4.960500 2.483319 0.000000 41 H 8.201492 8.747363 10.021882 7.306225 5.430094 42 H 11.083504 12.177905 13.846631 11.550568 9.484922 43 H 9.693784 11.089332 13.060195 11.512183 9.211331 44 H 5.998645 7.016969 8.976124 8.272096 6.091261 45 H 4.750983 5.400953 7.237271 6.648285 4.584727 46 H 5.826048 6.875068 8.439838 6.316783 3.971438 47 H 5.437922 7.020776 8.906520 7.506898 5.104855 48 H 6.734620 8.116831 9.916720 8.029497 5.640603 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423453 5.905054 4.471817 0.000000 45 H 4.544574 7.153888 6.047085 1.775766 0.000000 46 H 3.529287 6.472013 6.104802 4.763957 4.384928 47 H 4.925118 6.946947 6.033109 4.946525 4.831955 48 H 3.566587 5.209817 4.607613 4.432751 4.734055 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344510 0.0740596 0.0661407 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9118173051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8574699827 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000548 0.000217 -0.000329 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156626 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004134 0.000000759 -0.000030130 2 9 0.000001719 0.000000109 -0.000004682 3 9 0.000007197 -0.000000329 -0.000003917 4 8 0.000000900 0.000001327 -0.000014989 5 7 -0.000000163 0.000010910 0.000007094 6 7 0.000000221 0.000000903 -0.000006461 7 7 0.000005879 0.000003535 0.000000689 8 7 -0.000005804 0.000011815 0.000003857 9 7 0.035473711 -0.020838548 0.031753655 10 6 -0.000003152 0.000000806 -0.000001148 11 6 -0.000002830 -0.000005949 0.000002270 12 6 -0.000006512 -0.000008816 0.000001564 13 6 -0.000001549 -0.000015393 0.000000382 14 6 0.000000744 -0.000010510 -0.000002394 15 6 -0.000003576 0.000003332 -0.000002601 16 6 -0.000022845 0.000012812 0.000001324 17 6 0.000030094 -0.000001769 -0.000003482 18 6 -0.000042536 0.000004100 -0.000008721 19 6 -0.034517447 0.020281294 -0.030899417 20 6 0.000092839 -0.000048140 0.000084331 21 6 -0.000080855 0.000048738 -0.000153160 22 6 0.000460656 -0.000214328 -0.000206717 23 6 -0.001132423 0.000664260 -0.001017387 24 6 -0.000086716 -0.000007450 0.000546478 25 6 -0.000142226 0.000082584 -0.000051686 26 6 0.000009925 0.000014623 0.000008061 27 6 -0.000004639 -0.000006251 -0.000004253 28 6 -0.000006102 0.000002128 0.000004125 29 6 0.000001720 -0.000000933 -0.000000838 30 6 -0.000000679 -0.000000183 -0.000000091 31 6 -0.000000576 0.000002103 0.000002091 32 1 -0.000001092 0.000001341 0.000001269 33 1 -0.000001689 0.000001685 0.000002102 34 1 -0.000003935 -0.000001643 0.000016368 35 1 0.000004903 0.000004416 -0.000000213 36 1 0.000003072 -0.000001389 -0.000003937 37 1 -0.000014138 0.000005648 -0.000014321 38 1 -0.000011571 0.000001631 0.000018135 39 1 0.000014800 -0.000003848 -0.000013675 40 1 -0.000015072 0.000005749 -0.000006597 41 1 0.000000423 0.000001443 0.000002177 42 1 0.000000989 0.000000809 0.000000083 43 1 0.000000358 0.000000106 -0.000000257 44 1 -0.000000629 -0.000001476 -0.000001282 45 1 -0.000001080 -0.000000624 -0.000001128 46 1 0.000000535 -0.000000760 0.000001310 47 1 0.000000874 0.000000983 -0.000000090 48 1 0.000002411 -0.000001610 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035473711 RMS 0.006044934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970535 RMS 0.003224509 Search for a local minimum. Step number 116 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313760 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24383 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00001 0.00001 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95492 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05212 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86069 -0.00001 0.00000 -0.00001 -0.00001 1.86068 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91284 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 -0.00001 0.00000 -0.00001 -0.00001 1.91476 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89029 A30 1.91564 0.00001 0.00000 0.00001 0.00001 1.91565 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15480 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11214 -0.00001 0.00000 -0.00001 -0.00001 2.11213 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24373 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09494 A53 2.08017 0.00003 0.00000 0.00003 0.00003 2.08021 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09212 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D2 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10426 -0.00000 0.00000 -0.00000 -0.00000 -3.10426 D5 1.19108 -0.00000 0.00000 -0.00000 -0.00000 1.19108 D6 -0.92698 -0.00000 0.00000 -0.00000 -0.00000 -0.92698 D7 -3.03052 -0.00000 0.00000 -0.00000 -0.00000 -3.03052 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04831 -0.00000 0.00000 -0.00000 -0.00000 3.04831 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03849 0.00000 0.00000 0.00000 0.00000 -3.03849 D13 0.10597 0.00000 0.00000 0.00000 0.00000 0.10597 D14 -1.58815 0.00000 0.00000 0.00000 0.00000 -1.58815 D15 2.55483 0.00000 0.00000 0.00000 0.00000 2.55483 D16 0.50258 0.00000 0.00000 0.00000 0.00000 0.50258 D17 1.42447 0.00000 0.00000 0.00000 0.00000 1.42447 D18 -0.71574 0.00000 0.00000 0.00000 0.00000 -0.71574 D19 -2.76799 0.00000 0.00000 0.00000 0.00000 -2.76799 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13416 D26 -0.00709 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13189 0.00000 0.00000 0.00000 0.00000 3.13189 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14070 D30 0.88137 0.00001 0.00000 0.00001 0.00001 0.88137 D31 3.00781 0.00000 0.00000 0.00000 0.00000 3.00781 D32 -1.16138 0.00001 0.00000 0.00000 0.00000 -1.16137 D33 3.01131 0.00000 0.00000 0.00000 0.00000 3.01131 D34 -1.14543 -0.00000 0.00000 -0.00000 -0.00000 -1.14543 D35 0.96856 0.00000 0.00000 0.00000 0.00000 0.96857 D36 -1.17274 0.00000 0.00000 0.00000 0.00000 -1.17274 D37 0.95370 -0.00000 0.00000 -0.00000 -0.00000 0.95370 D38 3.06770 0.00000 0.00000 0.00000 0.00000 3.06770 D39 -1.02031 -0.00000 0.00000 -0.00000 -0.00000 -1.02031 D40 1.09908 0.00000 0.00000 0.00000 0.00000 1.09908 D41 -3.11883 0.00000 0.00000 0.00000 0.00000 -3.11883 D42 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04239 0.00000 0.00000 0.00000 0.00000 1.04239 D45 1.04592 0.00000 0.00000 0.00000 0.00000 1.04592 D46 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11788 D47 -1.05260 0.00000 0.00000 0.00000 0.00000 -1.05260 D48 -0.04942 0.00000 0.00000 0.00000 0.00000 -0.04942 D49 3.13918 0.00000 0.00000 0.00000 0.00000 3.13919 D50 2.02672 0.00001 0.00000 0.00001 0.00001 2.02673 D51 -1.06786 0.00000 0.00000 0.00000 0.00000 -1.06786 D52 -2.15202 0.00001 0.00000 0.00001 0.00001 -2.15202 D53 1.03658 0.00000 0.00000 0.00000 0.00000 1.03658 D54 0.99799 -0.00000 0.00000 -0.00000 -0.00000 0.99799 D55 3.09724 -0.00000 0.00000 -0.00000 -0.00000 3.09723 D56 -1.08700 -0.00000 0.00000 -0.00000 -0.00000 -1.08701 D57 -1.12089 0.00001 0.00000 0.00001 0.00001 -1.12089 D58 0.97835 0.00000 0.00000 0.00000 0.00000 0.97836 D59 3.07730 0.00000 0.00000 0.00000 0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 -0.00000 0.00000 -0.00000 -0.00000 -1.10020 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33500 0.00001 0.00000 0.00001 0.00001 2.33501 D64 -0.80374 0.00001 0.00000 0.00001 0.00001 -0.80373 D65 -1.81652 0.00001 0.00000 0.00001 0.00001 -1.81651 D66 1.32793 0.00001 0.00000 0.00001 0.00001 1.32794 D67 0.27245 0.00001 0.00000 0.00001 0.00001 0.27246 D68 -2.86629 0.00001 0.00000 0.00001 0.00001 -2.86628 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D71 3.09561 0.00000 0.00000 0.00000 0.00000 3.09561 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84555 0.00000 0.00000 0.00000 0.00000 2.84556 D74 -0.29553 0.00001 0.00000 0.00001 0.00001 -0.29552 D75 -0.31098 0.00001 0.00000 0.00001 0.00001 -0.31097 D76 2.83113 0.00001 0.00000 0.00001 0.00001 2.83114 D77 3.12841 0.00000 0.00000 0.00000 0.00000 3.12841 D78 -0.03721 0.00000 0.00000 0.00000 0.00000 -0.03721 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10388 0.00000 0.00000 0.00000 0.00000 3.10388 D81 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D82 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00340 D83 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D84 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13769 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D92 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09776 -0.00000 0.00000 -0.00000 -0.00000 -3.09776 D102 0.02908 -0.00000 0.00000 -0.00000 -0.00000 0.02908 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03511 0.00000 0.00000 0.00000 0.00000 -0.03511 D106 3.09487 0.00000 0.00000 0.00000 0.00000 3.09487 D107 -3.13098 -0.00000 0.00000 -0.00000 -0.00000 -3.13098 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13158 0.00000 0.00000 0.00000 0.00000 3.13158 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.009894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997473 7.963970 6.677096 2 9 0 -2.064243 10.763131 2.811263 3 9 0 2.429827 9.544761 0.020373 4 8 0 1.047336 8.400326 4.456716 5 7 0 1.087580 11.117369 5.117224 6 7 0 2.049880 10.816906 6.013137 7 7 0 2.793914 12.358066 4.529094 8 7 0 -0.522586 7.364656 6.468669 9 7 0 3.815965 4.328988 11.958040 10 6 0 3.046808 11.588928 5.619201 11 6 0 1.552372 12.026633 4.237109 12 6 0 -0.157202 10.397058 5.118595 13 6 0 -0.093914 9.162278 4.175721 14 6 0 -1.385923 8.298891 4.349936 15 6 0 -1.353149 7.072562 3.430915 16 6 0 -1.511553 7.858404 5.779810 17 6 0 -2.202500 7.297463 8.044724 18 6 0 -0.885014 7.047920 7.757342 19 6 0 3.018333 4.797738 11.243848 20 6 0 0.116102 6.480706 8.667196 21 6 0 -0.084693 6.467281 10.054637 22 6 0 0.861753 5.914490 10.902571 23 6 0 2.039069 5.368739 10.371639 24 6 0 2.255056 5.388032 8.987331 25 6 0 1.300063 5.939913 8.147017 26 6 0 0.035796 9.647439 2.740962 27 6 0 1.181079 9.353221 2.001904 28 6 0 1.318461 9.841988 0.710123 29 6 0 0.345054 10.629977 0.110755 30 6 0 -0.802647 10.931180 0.838108 31 6 0 -0.936802 10.439275 2.127137 32 1 0 3.991790 11.601928 6.144241 33 1 0 0.956878 12.408630 3.419829 34 1 0 0.910634 8.008645 5.338920 35 1 0 -2.250710 8.920300 4.099836 36 1 0 -2.740595 7.102669 8.961589 37 1 0 -0.979521 6.913128 10.478620 38 1 0 0.705294 5.909127 11.976530 39 1 0 3.169777 4.968005 8.581368 40 1 0 1.459247 5.952504 7.074049 41 1 0 1.964037 8.753840 2.449775 42 1 0 0.489725 10.996631 -0.899759 43 1 0 -1.595999 11.542410 0.420592 44 1 0 -0.967416 11.065701 4.822284 45 1 0 -0.325890 10.072458 6.147145 46 1 0 -0.459609 6.479586 3.636980 47 1 0 -2.236212 6.447024 3.586951 48 1 0 -1.327538 7.382141 2.382816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863218 0.000000 3 F 8.733066 5.428642 0.000000 4 O 4.634758 4.239374 4.785619 0.000000 5 N 5.391177 3.921343 5.500238 2.796464 0.000000 6 N 5.835740 5.213530 6.138072 3.044240 1.348688 7 N 7.580380 5.394112 5.326895 4.326601 2.190160 8 N 2.554934 5.225224 7.419577 2.754129 4.301383 9 N 9.355448 12.634816 13.100899 8.972790 10.016135 10 C 7.126907 5.889762 5.992174 3.939091 2.076758 11 C 6.569617 4.087710 4.970964 3.667887 1.348109 12 C 4.051664 3.015725 5.780224 2.424032 1.438169 13 C 4.015404 2.882130 4.876729 1.400707 2.470776 14 C 2.850427 2.983306 5.904004 2.437713 3.827632 15 C 3.746478 3.809189 5.661667 2.928746 5.016100 16 C 1.739030 4.189891 7.179790 2.931240 4.220825 17 C 1.716572 6.278462 9.534097 4.965032 5.829800 18 C 2.543337 6.297386 8.779697 4.056737 5.236579 19 C 8.189638 11.512036 12.200285 7.932756 9.011163 20 C 3.981824 7.575291 9.460936 4.720200 5.919858 21 C 4.704482 8.650978 10.792597 6.029500 6.882992 22 C 6.078539 9.876236 11.578426 6.911069 7.784034 23 C 6.763995 10.153616 11.168731 6.720146 7.846078 24 C 6.289810 9.256989 9.885103 5.573058 7.011849 25 C 4.972554 7.940546 8.961788 4.442502 6.002570 26 C 5.246707 2.379049 3.625401 2.349960 2.985559 27 C 6.422440 3.629741 2.350005 2.636665 3.581366 28 C 7.599935 4.087295 1.341355 4.023538 4.593740 29 C 7.835618 3.621489 2.352051 4.934767 5.084647 30 C 6.907632 2.348021 3.611058 4.787691 4.681715 31 C 5.574552 1.357952 4.070971 3.677098 3.674038 32 H 7.897372 6.963322 6.646309 4.665598 3.118333 33 H 6.782454 3.493592 4.682695 4.141234 2.136724 34 H 4.131103 4.777671 5.740605 0.974877 3.121638 35 H 2.848594 2.256373 6.240144 3.357804 4.123879 36 H 2.454941 7.189085 10.613313 6.027123 6.749213 37 H 4.430349 8.647978 11.310353 6.525584 7.119910 38 H 6.783573 10.734701 12.615131 7.929102 8.621020 39 H 7.115970 9.709406 9.735751 5.770471 7.358703 40 H 4.905703 7.329970 7.975003 3.607206 5.535623 41 H 6.565876 4.516078 2.597019 2.234530 3.670113 42 H 8.875039 4.510982 2.592020 5.978591 6.047818 43 H 7.342561 2.557701 4.511991 5.757622 5.425921 44 H 4.145141 2.310581 6.075596 3.361114 2.076696 45 H 3.444405 3.824528 6.738678 2.745784 2.037271 46 H 4.229238 4.648163 5.551935 2.575285 5.108223 47 H 3.525569 4.388627 6.639908 3.918363 5.933081 48 H 4.644141 3.486746 4.937191 3.313275 5.221275 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329333 6.300418 0.000000 9 N 8.975188 10.986352 7.627024 0.000000 10 C 1.321010 1.357889 5.595234 9.668465 0.000000 11 C 2.205727 1.317774 5.569502 11.135096 2.082091 12 C 2.418200 3.591956 3.339411 9.969229 3.454973 13 C 3.272575 4.321746 2.944964 9.960538 4.223316 14 C 4.572897 5.829240 2.471270 10.035089 5.664317 15 C 5.680545 6.807399 3.162768 10.342089 6.674262 16 C 4.635837 6.352031 1.302447 8.888743 5.892475 17 C 5.881885 7.933065 2.304468 7.768386 7.201046 18 C 5.085382 7.221755 1.375628 6.865687 6.375863 19 C 8.032971 10.114190 6.475299 1.168766 8.818034 20 C 5.439317 7.670589 2.454142 5.398938 6.631233 21 C 6.309466 8.574343 3.722391 4.838427 7.463957 22 C 7.025091 9.266830 4.866093 3.514996 8.055291 23 C 6.977047 9.140887 5.077296 2.599059 7.892525 24 C 6.193593 8.291418 4.238631 3.518966 7.100865 25 C 5.375941 7.517557 2.858110 4.842389 6.430579 26 C 4.016381 4.260532 4.406664 11.292923 4.595631 27 C 4.357428 4.244646 5.177727 11.459066 4.643723 28 C 5.441268 4.805429 6.533566 12.772875 5.489811 29 C 6.146502 5.339001 7.199875 13.860297 6.209834 30 C 5.910236 5.347394 6.670963 13.732203 6.173312 31 C 4.915676 4.834190 5.336081 12.512835 5.420826 32 H 2.098681 2.148337 6.199945 9.312724 1.081124 33 H 3.233185 2.146562 6.076670 12.097770 3.142763 34 H 3.104638 4.808329 1.935245 8.111323 4.178543 35 H 5.074733 6.119701 3.319309 10.937827 6.123214 36 H 6.740741 8.825928 3.347066 7.724021 8.049355 37 H 6.660128 8.904102 4.061081 5.644745 7.854196 38 H 7.839405 10.070524 5.827759 3.489048 8.840727 39 H 6.485339 8.436540 4.882722 3.496829 7.254390 40 H 5.013660 7.020638 2.507652 5.660679 6.033756 41 H 4.118393 4.242960 4.925915 10.649697 4.388095 42 H 7.089042 6.052705 8.277062 14.860832 7.027540 43 H 6.715307 6.067654 7.428666 14.643617 6.970176 44 H 3.253322 3.987953 4.075070 10.917099 4.125874 45 H 2.493281 4.192288 2.733909 9.160180 3.735438 46 H 5.545809 6.777743 2.967453 9.599252 6.506114 47 H 6.584287 7.818582 3.476041 10.544669 7.647190 48 H 6.031898 6.808282 4.164427 11.289919 6.877946 11 12 13 14 15 11 C 0.000000 12 C 2.520948 0.000000 13 C 3.304324 1.554894 0.000000 14 C 4.747881 2.550078 1.563674 0.000000 15 C 5.799554 3.915459 2.550945 1.532826 0.000000 16 C 5.398305 2.952327 2.506569 1.501449 2.481924 17 C 7.138771 4.727892 4.784647 3.914219 4.696723 18 C 6.566618 4.325439 4.233716 3.664185 4.351750 19 C 10.173513 8.885670 8.870947 8.898402 9.237239 20 C 7.241952 5.291983 5.235292 4.919412 5.470615 21 C 8.211578 6.309748 6.467205 6.131199 6.771192 22 C 9.069931 7.388238 7.530733 7.326284 7.878614 23 C 9.066250 7.596187 7.571654 7.521786 7.910992 24 C 8.193253 6.773215 6.550891 6.575352 6.835974 25 C 7.238730 5.582213 5.300755 5.215086 5.528476 26 C 3.193591 2.500462 1.520111 2.535481 3.005859 27 C 3.504445 3.548852 2.527360 3.635157 3.696727 28 C 4.155360 4.681913 3.803575 4.789894 4.712741 29 C 4.520516 5.038350 4.344052 5.138181 5.153888 30 C 4.277772 4.361703 3.843303 4.427426 4.681307 31 C 3.628729 3.091662 2.556927 3.118299 3.634272 32 H 3.125426 4.440473 5.149752 6.561203 7.513033 33 H 1.080963 2.858916 3.494902 4.821180 5.814634 34 H 4.215453 2.625515 1.921723 2.517242 3.105068 35 H 4.912391 2.757075 2.171654 1.093872 2.160371 36 H 8.061991 5.682915 5.843923 4.953122 5.702128 37 H 8.456648 6.445452 6.750520 6.296529 7.059403 38 H 9.901518 8.241158 8.489660 8.261300 8.866696 39 H 8.444692 7.248048 6.903139 7.053667 7.170299 40 H 6.704622 5.117691 4.595134 4.584901 4.736721 41 H 3.751694 3.784497 2.716777 3.878122 3.846174 42 H 5.345796 6.082646 5.428258 6.193154 6.127744 43 H 4.971168 5.045117 4.692791 5.099441 5.394493 44 H 2.759556 1.091481 2.191818 2.837869 4.246157 45 H 3.315858 1.091667 2.183748 2.738461 4.175229 46 H 5.931100 4.199192 2.760581 2.162460 1.092016 47 H 6.775553 4.719214 3.508375 2.175902 1.093364 48 H 5.770927 4.236024 2.811623 2.171037 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433495 0.000000 18 C 2.227121 1.371360 0.000000 19 C 7.729375 6.613631 5.696943 0.000000 20 C 3.589472 2.535839 1.466902 4.230184 0.000000 21 C 4.716492 3.035467 2.501044 3.718920 1.401959 22 C 5.971102 4.412432 3.772045 2.452435 2.423530 23 C 6.315872 5.208207 4.266669 1.430296 2.799892 24 C 5.529762 4.940065 3.758742 2.454161 2.423128 25 C 4.146017 3.757839 2.480744 3.721206 1.401716 26 C 3.850913 6.217897 5.724461 10.232995 6.719739 27 C 4.874148 7.224294 6.535153 10.466205 7.335642 28 C 6.135578 8.524561 7.894645 11.802262 8.721176 29 C 6.577750 8.974605 8.533141 12.849404 9.512180 30 C 5.862160 8.191386 7.934878 12.668797 9.052372 31 C 4.509241 6.818416 6.572912 11.427355 7.716946 32 H 6.665851 7.778785 6.864714 8.558657 6.900230 33 H 5.689220 7.582569 7.137492 11.108130 7.961285 34 H 2.466565 4.185541 3.161662 7.044181 3.747439 35 H 2.120446 4.265919 4.329928 9.787504 5.693347 36 H 3.493622 1.080802 2.212778 6.609588 2.938404 37 H 4.822388 2.750863 2.726253 4.587295 2.160702 38 H 6.863922 5.083487 4.650535 2.668737 3.409624 39 H 6.173976 5.880113 4.631026 2.672214 3.408895 40 H 3.759409 4.019890 2.676264 4.599071 2.149687 41 H 4.895984 7.126326 6.260793 9.700412 6.873015 42 H 7.646583 10.046676 9.613929 13.866770 10.585831 43 H 6.503864 8.747274 8.633298 13.561915 9.826425 44 H 3.391120 5.109713 4.976335 9.818861 6.081081 45 H 2.538260 3.850073 3.471769 8.061195 4.409841 46 H 2.756709 4.809864 4.181071 8.531654 5.063054 47 H 2.706613 4.538295 4.424813 9.431779 5.598518 48 H 3.435150 5.729740 5.403060 10.202137 6.510769 21 22 23 24 25 21 C 0.000000 22 C 1.385760 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788968 2.426230 1.401189 0.000000 25 C 2.415508 2.790311 2.412739 1.386619 0.000000 26 C 7.976074 9.012711 8.974831 7.879389 6.676043 27 C 8.647389 9.547184 9.309388 8.103848 7.030452 28 C 10.033814 10.932512 10.671182 9.446010 8.398448 29 C 10.788582 11.788388 11.654872 10.484259 9.353623 30 C 10.265781 11.367973 11.397557 10.319199 9.096939 31 C 8.907754 10.035772 10.126102 9.097542 7.841351 32 H 7.633709 8.048962 7.780530 7.050667 6.581408 33 H 8.966893 9.908296 9.952832 9.053792 8.019251 34 H 5.060085 5.944921 5.794025 4.688921 3.509518 35 H 6.794747 8.062228 8.387568 7.527712 6.153891 36 H 2.941477 4.260997 5.276357 5.281777 4.282808 37 H 1.085937 2.137125 3.392413 3.874577 3.402943 38 H 2.151577 1.085309 2.155609 3.407141 3.875547 39 H 3.874264 3.407461 2.155031 1.085331 2.151533 40 H 3.395976 3.875052 3.398687 2.147694 1.084785 41 H 8.201193 8.984804 8.615130 7.358872 6.388867 42 H 11.867761 12.855410 12.693228 11.503362 10.395730 43 H 10.993444 12.148494 12.261781 11.229248 9.973605 44 H 7.021551 8.176229 8.502333 7.743892 6.516826 45 H 5.322027 6.427540 6.750137 6.055723 4.870435 46 H 6.428610 7.406358 7.268631 6.098127 4.871152 47 H 6.816187 7.962366 8.091521 7.103313 5.792806 48 H 7.825501 8.918140 8.899950 7.773742 6.496947 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409853 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396940 1.386205 32 H 5.572452 5.487781 6.306641 7.116623 7.182728 33 H 2.988884 3.375841 3.749787 3.806298 3.456019 34 H 3.193802 3.607867 4.995321 5.875796 5.633281 35 H 2.757422 4.045481 5.007859 5.057050 4.096266 36 H 7.271890 8.299502 9.595129 10.015008 9.187169 37 H 8.269140 9.081683 10.453826 11.093336 10.445837 38 H 9.985935 10.563206 11.948861 12.775477 12.310944 39 H 8.113524 8.153183 9.441376 10.572997 10.549772 40 H 5.869786 6.113012 7.459722 8.462130 8.293994 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711051 3.937405 4.861335 4.910289 3.989850 45 H 3.451600 4.468924 5.684912 6.099099 5.399127 46 H 3.329198 3.690949 4.799351 5.505224 5.269540 47 H 4.015018 4.757755 5.695404 6.020297 5.451505 48 H 2.668056 3.213007 3.981214 4.302124 3.906062 31 32 33 34 35 31 C 0.000000 32 H 6.463738 0.000000 33 H 3.022488 4.157389 0.000000 34 H 4.431313 4.801432 4.800512 0.000000 35 H 2.815170 7.095036 4.787429 3.515756 0.000000 36 H 7.816415 8.573552 8.516785 5.222642 5.213484 37 H 9.065474 8.092319 9.152963 5.584744 6.806876 38 H 10.964910 8.787755 10.748207 6.964768 8.935739 39 H 9.405098 7.115071 9.322087 4.986250 8.067617 40 H 7.095357 6.260536 7.435541 2.745790 5.605135 41 H 3.370408 5.086499 3.913166 3.164196 4.529294 42 H 3.392304 7.889790 4.568459 6.930104 6.067709 43 H 2.136293 7.999194 4.032734 6.554438 4.565188 44 H 2.767158 5.160313 2.733723 3.624855 2.602215 45 H 4.082675 4.580573 3.813325 2.538019 3.037084 46 H 4.264560 7.234618 6.099766 2.666868 3.062574 47 H 4.444951 8.479433 6.764947 3.925646 2.525936 48 H 3.092591 7.762099 5.617789 3.760382 2.483211 36 37 38 39 40 36 H 0.000000 37 H 2.332101 0.000000 38 H 4.731655 2.467863 0.000000 39 H 6.295542 4.959813 4.299594 0.000000 40 H 4.745984 4.296684 4.960307 2.483377 0.000000 41 H 8.201442 8.747292 10.021770 7.306353 5.430120 42 H 11.083505 12.177898 13.846587 11.550705 9.484978 43 H 9.693814 11.089375 13.060227 11.512328 9.211410 44 H 5.998636 7.016990 8.976160 8.272181 6.091299 45 H 4.750951 5.400951 7.237291 6.648351 4.584745 46 H 5.826027 6.875050 8.439817 6.316984 3.971557 47 H 5.437923 7.020800 8.906560 7.507091 5.104980 48 H 6.734618 8.116843 9.916729 8.029691 5.640718 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423451 5.905066 4.471830 0.000000 45 H 4.544565 7.153893 6.047094 1.775766 0.000000 46 H 3.529270 6.472011 6.104811 4.763954 4.384921 47 H 4.925105 6.946958 6.033130 4.946521 4.831945 48 H 3.566582 5.209826 4.607628 4.432754 4.734055 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343044 0.0740056 0.0660879 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0256427542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9712763841 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000244 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245582 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002893 -0.000014978 0.000002959 2 9 -0.000001137 -0.000001773 0.000000283 3 9 -0.000000675 0.000001334 0.000001807 4 8 -0.000003696 -0.000009008 -0.000000788 5 7 -0.000007184 0.000008344 0.000006038 6 7 0.000001363 -0.000003862 -0.000001545 7 7 -0.000002637 -0.000000553 0.000000384 8 7 0.000002013 -0.000001052 -0.000000513 9 7 -0.009855176 0.005790793 -0.008821907 10 6 -0.000000282 0.000000338 0.000001182 11 6 0.000000893 -0.000000322 -0.000001913 12 6 -0.000000246 -0.000004895 -0.000000282 13 6 0.000003072 -0.000005958 -0.000001956 14 6 -0.000000830 -0.000006927 -0.000004988 15 6 -0.000005429 -0.000002290 0.000000537 16 6 0.000008979 0.000004300 0.000001830 17 6 -0.000005212 0.000010560 0.000003639 18 6 0.000010699 -0.000008797 -0.000000873 19 6 0.009589048 -0.005633860 0.008585900 20 6 -0.000026042 0.000015109 -0.000022844 21 6 0.000017489 -0.000023417 0.000041054 22 6 -0.000128053 0.000061103 0.000057522 23 6 0.000314172 -0.000185012 0.000282922 24 6 0.000024174 0.000002356 -0.000151490 25 6 0.000045101 -0.000011267 0.000015541 26 6 0.000006645 0.000014000 0.000004790 27 6 -0.000003301 -0.000008149 -0.000002640 28 6 0.000002599 0.000000120 -0.000000749 29 6 -0.000000184 -0.000000327 -0.000000042 30 6 0.000000380 -0.000000646 -0.000000413 31 6 0.000002035 0.000001865 0.000000262 32 1 -0.000001326 0.000001311 0.000001351 33 1 -0.000001523 0.000002312 0.000001858 34 1 0.000005145 0.000009099 -0.000000212 35 1 0.000004351 0.000005834 -0.000000034 36 1 -0.000001569 0.000000017 0.000000050 37 1 0.000001966 -0.000004879 0.000003599 38 1 0.000001505 -0.000002080 -0.000005277 39 1 -0.000003443 0.000002470 0.000004364 40 1 0.000004053 -0.000003287 0.000001927 41 1 0.000001444 0.000001828 0.000000509 42 1 0.000000979 0.000000751 0.000000398 43 1 0.000000539 0.000000050 -0.000000107 44 1 -0.000001342 -0.000001860 -0.000001696 45 1 0.000000103 0.000002361 0.000001093 46 1 0.000000694 -0.000000619 0.000000093 47 1 0.000000605 -0.000000461 -0.000002002 48 1 0.000002133 0.000000026 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855176 RMS 0.001679451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438845 RMS 0.000895860 Search for a local minimum. Step number 117 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313913 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95492 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86069 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91284 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 0.00000 0.00000 0.00000 0.00000 1.89902 A26 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91476 0.00000 0.00000 0.00001 0.00001 1.91478 A29 1.89029 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91565 -0.00000 0.00000 -0.00001 -0.00001 1.91564 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11213 0.00000 0.00000 0.00000 0.00000 2.11214 A44 2.24373 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08021 -0.00001 0.00000 -0.00003 -0.00003 2.08017 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09091 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09212 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14475 D1 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D2 -3.13986 -0.00000 0.00000 -0.00001 -0.00001 -3.13987 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10426 -0.00000 0.00000 -0.00000 -0.00000 -3.10426 D5 1.19108 -0.00001 0.00000 -0.00002 -0.00002 1.19106 D6 -0.92698 -0.00001 0.00000 -0.00002 -0.00002 -0.92700 D7 -3.03052 -0.00000 0.00000 -0.00002 -0.00002 -3.03054 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04831 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03849 0.00000 0.00000 0.00001 0.00001 -3.03848 D13 0.10597 0.00000 0.00000 0.00001 0.00001 0.10598 D14 -1.58815 0.00000 0.00000 0.00001 0.00001 -1.58813 D15 2.55483 0.00000 0.00000 0.00001 0.00001 2.55485 D16 0.50258 0.00000 0.00000 0.00001 0.00001 0.50259 D17 1.42447 0.00000 0.00000 0.00000 0.00000 1.42447 D18 -0.71574 0.00000 0.00000 0.00000 0.00000 -0.71574 D19 -2.76799 0.00000 0.00000 0.00000 0.00000 -2.76799 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13416 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13189 0.00000 0.00000 0.00001 0.00001 3.13190 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D30 0.88137 0.00000 0.00000 0.00000 0.00000 0.88137 D31 3.00781 0.00000 0.00000 0.00001 0.00001 3.00782 D32 -1.16137 -0.00000 0.00000 -0.00000 -0.00000 -1.16138 D33 3.01131 0.00000 0.00000 0.00000 0.00000 3.01131 D34 -1.14543 0.00000 0.00000 0.00001 0.00001 -1.14543 D35 0.96857 0.00000 0.00000 0.00000 0.00000 0.96857 D36 -1.17274 0.00000 0.00000 0.00000 0.00000 -1.17273 D37 0.95370 0.00000 0.00000 0.00001 0.00001 0.95371 D38 3.06770 0.00000 0.00000 0.00000 0.00000 3.06770 D39 -1.02031 0.00000 0.00000 0.00001 0.00001 -1.02031 D40 1.09908 0.00000 0.00000 0.00000 0.00000 1.09908 D41 -3.11883 0.00000 0.00000 0.00001 0.00001 -3.11882 D42 3.14091 0.00000 0.00000 0.00001 0.00001 3.14091 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04239 0.00000 0.00000 0.00001 0.00001 1.04240 D45 1.04592 0.00000 0.00000 0.00000 0.00000 1.04592 D46 -3.11788 0.00000 0.00000 0.00000 0.00000 -3.11787 D47 -1.05260 0.00000 0.00000 0.00001 0.00001 -1.05259 D48 -0.04942 0.00001 0.00000 0.00002 0.00002 -0.04940 D49 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D50 2.02673 0.00000 0.00000 0.00002 0.00002 2.02674 D51 -1.06786 0.00000 0.00000 0.00001 0.00001 -1.06785 D52 -2.15202 0.00000 0.00000 0.00002 0.00002 -2.15200 D53 1.03658 0.00000 0.00000 0.00001 0.00001 1.03659 D54 0.99799 0.00000 0.00000 0.00001 0.00001 0.99799 D55 3.09723 0.00000 0.00000 0.00001 0.00001 3.09724 D56 -1.08701 0.00000 0.00000 0.00001 0.00001 -1.08700 D57 -1.12089 -0.00000 0.00000 -0.00000 -0.00000 -1.12089 D58 0.97836 -0.00000 0.00000 -0.00000 -0.00000 0.97836 D59 3.07730 -0.00000 0.00000 -0.00000 -0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 0.00000 0.00000 0.00000 0.00000 -1.10020 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33501 0.00001 0.00000 0.00004 0.00004 2.33505 D64 -0.80373 0.00001 0.00000 0.00002 0.00002 -0.80371 D65 -1.81651 0.00001 0.00000 0.00004 0.00004 -1.81647 D66 1.32794 0.00001 0.00000 0.00003 0.00003 1.32796 D67 0.27246 0.00001 0.00000 0.00004 0.00004 0.27250 D68 -2.86628 0.00001 0.00000 0.00002 0.00002 -2.86626 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D71 3.09561 0.00000 0.00000 0.00000 0.00000 3.09561 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84556 0.00001 0.00000 0.00004 0.00004 2.84559 D74 -0.29552 0.00001 0.00000 0.00004 0.00004 -0.29548 D75 -0.31097 0.00001 0.00000 0.00004 0.00004 -0.31092 D76 2.83114 0.00001 0.00000 0.00005 0.00005 2.83118 D77 3.12841 0.00000 0.00000 0.00000 0.00000 3.12842 D78 -0.03721 0.00000 0.00000 0.00001 0.00001 -0.03720 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10388 0.00000 0.00000 0.00000 0.00000 3.10388 D81 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13181 D82 0.00340 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D83 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D84 -3.13769 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 -0.00000 0.00000 -0.00000 -0.00000 -3.11072 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D91 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D92 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09776 -0.00000 0.00000 -0.00001 -0.00001 -3.09777 D102 0.02908 -0.00000 0.00000 -0.00001 -0.00001 0.02907 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03511 0.00000 0.00000 0.00001 0.00001 -0.03510 D106 3.09487 0.00000 0.00000 0.00001 0.00001 3.09488 D107 -3.13098 -0.00000 0.00000 -0.00001 -0.00001 -3.13099 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13158 0.00000 0.00000 0.00000 0.00000 3.13158 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033008 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.141814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996939 7.963469 6.677690 2 9 0 -2.064150 10.762781 2.811889 3 9 0 2.429687 9.544665 0.020518 4 8 0 1.047715 8.400135 4.457002 5 7 0 1.087854 11.117168 5.117540 6 7 0 2.050258 10.816734 6.013354 7 7 0 2.794063 12.357965 4.529270 8 7 0 -0.522010 7.364359 6.469103 9 7 0 3.798498 4.339880 11.941554 10 6 0 3.047106 11.588816 5.619336 11 6 0 1.552512 12.026476 4.237397 12 6 0 -0.156882 10.396786 5.119017 13 6 0 -0.093608 9.162022 4.176120 14 6 0 -1.385556 8.298557 4.350437 15 6 0 -1.352789 7.072239 3.431401 16 6 0 -1.511051 7.858039 5.780314 17 6 0 -2.201852 7.297009 8.045257 18 6 0 -0.884356 7.047577 7.757785 19 6 0 3.018852 4.797967 11.243574 20 6 0 0.116834 6.480441 8.667555 21 6 0 -0.083964 6.466958 10.055069 22 6 0 0.862470 5.914285 10.902968 23 6 0 2.039981 5.368615 10.371862 24 6 0 2.255966 5.387981 8.987351 25 6 0 1.300873 5.939784 8.147221 26 6 0 0.035940 9.647204 2.741356 27 6 0 1.181161 9.353048 2.002176 28 6 0 1.318382 9.841831 0.710384 29 6 0 0.344871 10.629776 0.111125 30 6 0 -0.802768 10.930916 0.838600 31 6 0 -0.936762 10.438994 2.127639 32 1 0 3.992140 11.601855 6.144284 33 1 0 0.956918 12.408462 3.420185 34 1 0 0.911127 8.008450 5.339213 35 1 0 -2.250397 8.919923 4.100414 36 1 0 -2.739882 7.102159 8.962151 37 1 0 -0.978833 6.912694 10.479072 38 1 0 0.706040 5.908864 11.976921 39 1 0 3.170701 4.968078 8.581318 40 1 0 1.459974 5.952457 7.074244 41 1 0 1.964196 8.753702 2.449959 42 1 0 0.489417 10.996445 -0.899402 43 1 0 -1.596196 11.542107 0.421172 44 1 0 -0.967164 11.065384 4.822791 45 1 0 -0.325454 10.072164 6.147580 46 1 0 -0.459201 6.479308 3.637388 47 1 0 -2.235806 6.446650 3.587498 48 1 0 -1.327278 7.381832 2.383305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863194 0.000000 3 F 8.733064 5.428640 0.000000 4 O 4.634799 4.239362 4.785623 0.000000 5 N 5.391236 3.921320 5.500266 2.796461 0.000000 6 N 5.835809 5.213506 6.138095 3.044220 1.348690 7 N 7.580436 5.394094 5.326938 4.326589 2.190157 8 N 2.554939 5.225196 7.419603 2.754164 4.301391 9 N 9.328270 12.608531 13.079546 8.948239 9.992316 10 C 7.126973 5.889740 5.992206 3.939071 2.076757 11 C 6.569670 4.087694 4.971005 3.667888 1.348110 12 C 4.051718 3.015703 5.780237 2.424032 1.438166 13 C 4.015434 2.882115 4.876727 1.400709 2.470773 14 C 2.850430 2.983289 5.903987 2.437720 3.827633 15 C 3.746454 3.809190 5.661638 2.928751 5.016100 16 C 1.739041 4.189867 7.179789 2.931263 4.220841 17 C 1.716558 6.278429 9.534126 4.965093 5.829864 18 C 2.543319 6.297343 8.779729 4.056782 5.236609 19 C 8.188861 11.511265 12.199805 7.932122 9.010513 20 C 3.981773 7.575220 9.460974 4.720225 5.919859 21 C 4.704429 8.650947 10.792727 6.029612 6.883081 22 C 6.078418 9.876162 11.578582 6.911168 7.784085 23 C 6.763929 10.153526 11.168777 6.720139 7.846037 24 C 6.289728 9.256792 9.884953 5.572881 7.011669 25 C 4.972526 7.940431 8.961735 4.442424 6.002470 26 C 5.246718 2.379047 3.625396 2.349960 2.985561 27 C 6.422452 3.629742 2.350001 2.636669 3.581386 28 C 7.599933 4.087297 1.341351 4.023542 4.593762 29 C 7.835603 3.621492 2.352049 4.934768 5.084661 30 C 6.907612 2.348025 3.611055 4.787689 4.681717 31 C 5.574542 1.357954 4.070966 3.677095 3.674031 32 H 7.897443 6.963300 6.646337 4.665573 3.118333 33 H 6.782499 3.493586 4.682746 4.141246 2.136726 34 H 4.131166 4.777654 5.740601 0.974869 3.121618 35 H 2.848594 2.256348 6.240116 3.357808 4.123876 36 H 2.454932 7.189053 10.613345 6.027188 6.749288 37 H 4.430281 8.647935 11.310466 6.525696 7.120030 38 H 6.783458 10.734629 12.615292 7.929209 8.621097 39 H 7.115895 9.709200 9.735582 5.770275 7.358487 40 H 4.905660 7.329825 7.974921 3.607082 5.535468 41 H 6.565900 4.516078 2.597015 2.234540 3.670141 42 H 8.875018 4.510985 2.592019 5.978594 6.047834 43 H 7.342531 2.557706 4.511988 5.757620 5.425917 44 H 4.145180 2.310557 6.075608 3.361115 2.076694 45 H 3.444480 3.824506 6.738691 2.745784 2.037266 46 H 4.229219 4.648166 5.551922 2.575293 5.108226 47 H 3.525529 4.388624 6.639870 3.918373 5.933084 48 H 4.644116 3.486758 4.937145 3.313268 5.221268 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329338 6.300429 0.000000 9 N 8.952627 10.965424 7.600130 0.000000 10 C 1.321010 1.357890 5.595243 9.647906 0.000000 11 C 2.205731 1.317772 5.569515 11.112256 2.082093 12 C 2.418194 3.591950 3.339411 9.943749 3.454967 13 C 3.272562 4.321737 2.944977 9.934963 4.223303 14 C 4.572891 5.829236 2.471271 10.008526 5.664310 15 C 5.680533 6.807393 3.162777 10.316213 6.674250 16 C 4.635851 6.352043 1.302441 8.861695 5.892488 17 C 5.881967 7.933134 2.304488 7.741443 7.201130 18 C 5.085425 7.221793 1.375626 6.838470 6.375909 19 C 8.032368 10.113653 6.474539 1.142307 8.817510 20 C 5.439334 7.670610 2.454104 5.371752 6.631262 21 C 6.309590 8.574466 3.722414 4.812151 7.464098 22 C 7.025182 9.266936 4.866073 3.489652 8.055415 23 C 6.977012 9.140871 5.077235 2.571889 7.892509 24 C 6.193411 8.291243 4.238490 3.493599 7.100689 25 C 5.375836 7.517462 2.858041 4.816096 6.430482 26 C 4.016373 4.260529 4.406676 11.268016 4.595623 27 C 4.357437 4.244666 5.177752 11.435626 4.643734 28 C 5.441283 4.805461 6.533586 12.749965 5.489832 29 C 6.146512 5.339025 7.199883 13.836523 6.209849 30 C 5.910235 5.347402 6.670960 13.707260 6.173314 31 C 4.915665 4.834185 5.336076 12.487385 5.420816 32 H 2.098681 2.148339 6.199955 9.294198 1.081124 33 H 3.233190 2.146560 6.076686 12.074366 3.142765 34 H 3.104600 4.808298 1.935301 8.086174 4.178504 35 H 5.074728 6.119692 3.319305 10.910976 6.123207 36 H 6.740839 8.826011 3.347087 7.697886 8.049456 37 H 6.660297 8.904261 4.061101 5.619708 7.854383 38 H 7.839531 10.070663 5.827747 3.467889 8.840890 39 H 6.485107 8.436313 4.882595 3.475621 7.254157 40 H 5.013493 7.020486 2.507573 5.635583 6.033597 41 H 4.118408 4.242985 4.925953 10.627175 4.388111 42 H 7.089056 6.052735 8.277070 14.837453 7.027562 43 H 6.715303 6.067658 7.428656 14.618276 6.970176 44 H 3.253322 3.987950 4.075058 10.891314 4.125873 45 H 2.493273 4.192279 2.733902 9.134341 3.735430 46 H 5.545797 6.777742 2.967468 9.574148 6.506104 47 H 6.584281 7.818578 3.476051 10.518628 7.647183 48 H 6.031878 6.808268 4.164433 11.264420 6.877925 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304325 1.554895 0.000000 14 C 4.747884 2.550082 1.563677 0.000000 15 C 5.799558 3.915464 2.550949 1.532827 0.000000 16 C 5.398322 2.952342 2.506582 1.501450 2.481919 17 C 7.138831 4.727939 4.784682 3.914222 4.696711 18 C 6.566650 4.325450 4.233731 3.664174 4.351739 19 C 10.172905 8.884946 8.870247 8.897656 9.236537 20 C 7.241960 5.291957 5.235280 4.919374 5.470588 21 C 8.211675 6.309792 6.467264 6.131209 6.771209 22 C 9.069999 7.388233 7.530761 7.326257 7.878613 23 C 9.066222 7.596123 7.571615 7.521730 7.910956 24 C 8.193078 6.773032 6.550712 6.575189 6.835819 25 C 7.238637 5.582108 5.300664 5.215006 5.528412 26 C 3.193598 2.500465 1.520110 2.535477 3.005858 27 C 3.504474 3.548866 2.527363 3.635150 3.696711 28 C 4.155395 4.681925 3.803575 4.789880 4.712720 29 C 4.520541 5.038355 4.344048 5.138163 5.153868 30 C 4.277782 4.361700 3.843297 4.427409 4.681295 31 C 3.628728 3.091656 2.556920 3.118287 3.634269 32 H 3.125428 4.440467 5.149737 6.561195 7.513017 33 H 1.080963 2.858920 3.494913 4.821190 5.814650 34 H 4.215436 2.625505 1.921720 2.517259 3.105086 35 H 4.912388 2.757078 2.171654 1.093873 2.160374 36 H 8.062062 5.682969 5.843962 4.953128 5.702115 37 H 8.456771 6.445517 6.750578 6.296524 7.059389 38 H 9.901612 8.241172 8.489698 8.261275 8.866687 39 H 8.444476 7.247842 6.902945 7.053505 7.170154 40 H 6.704474 5.117538 4.595002 4.584796 4.736650 41 H 3.751728 3.784516 2.716784 3.878120 3.846159 42 H 5.345825 6.082652 5.428255 6.193135 6.127721 43 H 4.971173 5.045110 4.692783 5.099422 5.394483 44 H 2.759556 1.091481 2.191819 2.837869 4.246161 45 H 3.315854 1.091668 2.183750 2.738471 4.175237 46 H 5.931111 4.199197 2.760588 2.162461 1.092016 47 H 6.775558 4.719221 3.508381 2.175905 1.093365 48 H 5.770924 4.236023 2.811620 2.171034 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433502 0.000000 18 C 2.227103 1.371369 0.000000 19 C 7.728602 6.612881 5.696184 0.000000 20 C 3.589422 2.535812 1.466870 4.229457 0.000000 21 C 4.716484 3.035420 2.501052 3.718272 1.402033 22 C 5.971045 4.412313 3.771993 2.451971 2.423546 23 C 6.315803 5.208160 4.266621 1.429584 2.799877 24 C 5.529620 4.940047 3.758685 2.453702 2.423143 25 C 4.145947 3.757864 2.480745 3.720564 1.401787 26 C 3.850917 6.217918 5.724471 10.232330 6.719731 27 C 4.874155 7.224327 6.535181 10.465625 7.335663 28 C 6.135577 8.524584 7.894667 11.801705 8.721195 29 C 6.577741 8.974608 8.533145 12.848797 9.512176 30 C 5.862147 8.191374 7.934865 12.668122 9.052344 31 C 4.509231 6.818410 6.572898 11.426650 7.716910 32 H 6.665864 7.778878 6.864769 8.558209 6.900274 33 H 5.689238 7.582617 7.137517 11.107503 7.961286 34 H 2.466605 4.185626 3.161728 7.043521 3.747476 35 H 2.120446 4.265911 4.329909 9.786738 5.693298 36 H 3.493632 1.080804 2.212793 6.608874 2.938392 37 H 4.822372 2.750805 2.726266 4.586722 2.160769 38 H 6.863871 5.083381 4.650499 2.668518 3.409657 39 H 6.173841 5.880103 4.630984 2.672003 3.408927 40 H 3.759321 4.019907 2.676266 4.598507 2.149752 41 H 4.896000 7.126379 6.260841 9.699887 6.873061 42 H 7.646572 10.046675 9.613932 13.866183 10.585829 43 H 6.503846 8.747249 8.633273 13.561213 9.826382 44 H 3.391125 5.109736 4.976326 9.818111 6.081034 45 H 2.538282 3.850135 3.471780 8.060440 4.409804 46 H 2.756704 4.809862 4.181071 8.530992 5.063043 47 H 2.706608 4.538268 4.424796 9.431070 5.598485 48 H 3.435144 5.729727 5.403049 10.201449 6.510742 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789173 2.426606 1.401390 0.000000 25 C 2.415693 2.790518 2.412786 1.386545 0.000000 26 C 7.976136 9.012756 8.974805 7.879210 6.675957 27 C 8.647494 9.547291 9.309399 8.103680 7.030383 28 C 10.033916 10.932623 10.671200 9.445847 8.398382 29 C 10.788651 11.788454 11.654867 10.484087 9.353545 30 C 10.265812 11.367986 11.397521 10.319017 9.096848 31 C 8.907776 10.035767 10.126052 9.097356 7.841254 32 H 7.633874 8.049122 7.780528 7.050501 6.581316 33 H 8.966972 9.908345 9.952802 9.053619 8.019163 34 H 5.060208 5.945020 5.794013 4.688748 3.509443 35 H 6.794733 8.062168 8.387502 7.527554 6.153812 36 H 2.941403 4.260840 5.276320 5.281812 4.282865 37 H 1.085932 2.137032 3.392478 3.874778 3.403108 38 H 2.151532 1.085299 2.155802 3.407509 3.875743 39 H 3.874459 3.407829 2.155227 1.085321 2.151490 40 H 3.396141 3.875254 3.398759 2.147607 1.084783 41 H 8.201333 8.984957 8.615167 7.358716 6.388813 42 H 11.867833 12.855484 12.693230 11.503193 10.395656 43 H 10.993451 12.148477 12.261730 11.229063 9.973509 44 H 7.021560 8.176182 8.502252 7.743709 6.516717 45 H 5.322058 6.427507 6.750052 6.055543 4.870325 46 H 6.428654 7.406397 7.268609 6.097969 4.871092 47 H 6.816180 7.962338 8.091483 7.103183 5.792762 48 H 7.825521 8.918147 8.899916 7.773577 6.496877 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443732 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572441 5.487787 6.306658 7.116637 7.182728 33 H 2.988905 3.375883 3.749835 3.806337 3.456041 34 H 3.193796 3.607864 4.995318 5.875790 5.633273 35 H 2.757411 4.045465 5.007833 5.057019 4.096236 36 H 7.271914 8.299538 9.595153 10.015011 9.187157 37 H 8.269194 9.081777 10.453913 11.093387 10.445851 38 H 9.985985 10.563318 11.948976 12.775546 12.310958 39 H 8.113330 8.152996 9.441195 10.572810 10.549577 40 H 5.869664 6.112907 7.459624 8.462021 8.293872 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711056 3.937418 4.861346 4.910294 3.989847 45 H 3.451603 4.468937 5.684923 6.099103 5.399125 46 H 3.329205 3.690946 4.799345 5.505220 5.269541 47 H 4.015014 4.757737 5.695375 6.020267 5.451484 48 H 2.668047 3.212976 3.981178 4.302096 3.906049 31 32 33 34 35 31 C 0.000000 32 H 6.463726 0.000000 33 H 3.022500 4.157391 0.000000 34 H 4.431303 4.801389 4.800507 0.000000 35 H 2.815146 7.095029 4.787430 3.515771 0.000000 36 H 7.816409 8.573667 8.516840 5.222730 5.213478 37 H 9.065483 8.092539 9.153059 5.584871 6.806844 38 H 10.964909 8.787960 10.748276 6.964875 8.935679 39 H 9.404900 7.114837 9.321880 4.986059 8.067459 40 H 7.095228 6.260383 7.435403 2.745664 5.605031 41 H 3.370409 5.086508 3.913210 3.164197 4.529285 42 H 3.392303 7.889810 4.568498 6.930099 6.067675 43 H 2.136292 7.999193 4.032746 6.554429 4.565156 44 H 2.767152 5.160314 2.733725 3.624847 2.602214 45 H 4.082669 4.580565 3.813325 2.538012 3.037097 46 H 4.264565 7.234601 6.099790 2.666887 3.062577 47 H 4.444942 8.479422 6.764960 3.925674 2.525940 48 H 3.092589 7.762072 5.617800 3.760386 2.483211 36 37 38 39 40 36 H 0.000000 37 H 2.332004 0.000000 38 H 4.731509 2.467797 0.000000 39 H 6.295581 4.960004 4.299971 0.000000 40 H 4.746030 4.296823 4.960500 2.483317 0.000000 41 H 8.201499 8.747422 10.021929 7.306174 5.430030 42 H 11.083504 12.177949 13.846663 11.550521 9.484873 43 H 9.693785 11.089363 13.060209 11.512131 9.211283 44 H 5.998665 7.017014 8.976129 8.271977 6.091146 45 H 4.751021 5.401016 7.237283 6.648149 4.584588 46 H 5.826023 6.875063 8.439846 6.316839 3.971496 47 H 5.437892 7.020753 8.906519 7.506979 5.104940 48 H 6.734603 8.116831 9.916727 8.029532 5.640637 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423468 5.905071 4.471822 0.000000 45 H 4.544584 7.153898 6.047088 1.775766 0.000000 46 H 3.529265 6.472006 6.104813 4.763958 4.384925 47 H 4.925090 6.946924 6.033109 4.946525 4.831958 48 H 3.566549 5.209796 4.607622 4.432756 4.734058 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344507 0.0740600 0.0661406 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9124480930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8581007877 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000548 0.000218 -0.000329 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156626 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004094 0.000000911 -0.000030082 2 9 0.000001738 0.000000141 -0.000004668 3 9 0.000007199 -0.000000324 -0.000003914 4 8 0.000000858 0.000001314 -0.000014933 5 7 0.000000019 0.000010589 0.000006874 6 7 0.000000174 0.000000977 -0.000006387 7 7 0.000005870 0.000003556 0.000000709 8 7 -0.000005806 0.000011812 0.000003863 9 7 0.035474067 -0.020837569 0.031753934 10 6 -0.000003155 0.000000817 -0.000001142 11 6 -0.000002901 -0.000005804 0.000002381 12 6 -0.000006485 -0.000008613 0.000001584 13 6 -0.000001523 -0.000015147 0.000000439 14 6 0.000000769 -0.000010344 -0.000002380 15 6 -0.000003543 0.000003387 -0.000002667 16 6 -0.000022853 0.000012562 0.000001244 17 6 0.000030036 -0.000001967 -0.000003549 18 6 -0.000042523 0.000004267 -0.000008640 19 6 -0.034517807 0.020280308 -0.030899689 20 6 0.000092887 -0.000048113 0.000084304 21 6 -0.000080833 0.000048788 -0.000153154 22 6 0.000460657 -0.000214336 -0.000206715 23 6 -0.001132431 0.000664246 -0.001017398 24 6 -0.000086740 -0.000007493 0.000546476 25 6 -0.000142277 0.000082472 -0.000051699 26 6 0.000009712 0.000014067 0.000007850 27 6 -0.000004485 -0.000005944 -0.000004134 28 6 -0.000006087 0.000002155 0.000004136 29 6 0.000001745 -0.000000889 -0.000000819 30 6 -0.000000666 -0.000000156 -0.000000080 31 6 -0.000000651 0.000001973 0.000002038 32 1 -0.000001090 0.000001338 0.000001267 33 1 -0.000001653 0.000001604 0.000002038 34 1 -0.000003936 -0.000001673 0.000016355 35 1 0.000004818 0.000004354 -0.000000065 36 1 0.000003083 -0.000001374 -0.000003928 37 1 -0.000014125 0.000005678 -0.000014323 38 1 -0.000011548 0.000001675 0.000018138 39 1 0.000014792 -0.000003866 -0.000013676 40 1 -0.000015064 0.000005776 -0.000006597 41 1 0.000000417 0.000001432 0.000002171 42 1 0.000000985 0.000000802 0.000000080 43 1 0.000000353 0.000000098 -0.000000261 44 1 -0.000000609 -0.000001443 -0.000001274 45 1 -0.000001122 -0.000000656 -0.000001143 46 1 0.000000543 -0.000000751 0.000001302 47 1 0.000000882 0.000000974 -0.000000081 48 1 0.000002402 -0.000001609 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035474067 RMS 0.006044936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970555 RMS 0.003224510 Search for a local minimum. Step number 118 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313761 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86069 -0.00001 0.00000 -0.00001 -0.00001 1.86068 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89902 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A26 1.93038 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91478 -0.00001 0.00000 -0.00001 -0.00001 1.91477 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91564 0.00001 0.00000 0.00001 0.00001 1.91564 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89997 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11214 -0.00001 0.00000 -0.00001 -0.00001 2.11213 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24373 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08017 0.00003 0.00000 0.00003 0.00003 2.08020 A54 2.09091 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09785 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14475 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D2 -3.13987 -0.00000 0.00000 -0.00000 -0.00000 -3.13987 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10426 -0.00000 0.00000 -0.00000 -0.00000 -3.10426 D5 1.19106 -0.00000 0.00000 -0.00000 -0.00000 1.19106 D6 -0.92700 -0.00000 0.00000 -0.00000 -0.00000 -0.92700 D7 -3.03054 -0.00000 0.00000 -0.00000 -0.00000 -3.03054 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04830 -0.00000 0.00000 -0.00000 -0.00000 3.04830 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01510 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03848 0.00000 0.00000 0.00000 0.00000 -3.03848 D13 0.10598 0.00000 0.00000 0.00000 0.00000 0.10598 D14 -1.58813 0.00000 0.00000 0.00000 0.00000 -1.58813 D15 2.55485 0.00000 0.00000 0.00000 0.00000 2.55485 D16 0.50259 0.00000 0.00000 0.00000 0.00000 0.50260 D17 1.42447 0.00000 0.00000 0.00000 0.00000 1.42447 D18 -0.71574 0.00000 0.00000 0.00000 0.00000 -0.71573 D19 -2.76799 0.00000 0.00000 0.00000 0.00000 -2.76799 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00709 D27 3.13190 0.00000 0.00000 0.00000 0.00000 3.13190 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D30 0.88137 0.00001 0.00000 0.00001 0.00001 0.88138 D31 3.00782 0.00000 0.00000 0.00000 0.00000 3.00782 D32 -1.16138 0.00000 0.00000 0.00000 0.00000 -1.16137 D33 3.01131 0.00000 0.00000 0.00000 0.00000 3.01132 D34 -1.14543 -0.00000 0.00000 -0.00000 -0.00000 -1.14543 D35 0.96857 0.00000 0.00000 0.00000 0.00000 0.96857 D36 -1.17273 0.00000 0.00000 0.00000 0.00000 -1.17273 D37 0.95371 -0.00000 0.00000 -0.00000 -0.00000 0.95371 D38 3.06770 0.00000 0.00000 0.00000 0.00000 3.06771 D39 -1.02031 -0.00000 0.00000 -0.00000 -0.00000 -1.02031 D40 1.09908 0.00000 0.00000 0.00000 0.00000 1.09908 D41 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D42 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04240 0.00000 0.00000 0.00000 0.00000 1.04240 D45 1.04592 0.00000 0.00000 0.00000 0.00000 1.04592 D46 -3.11787 0.00000 0.00000 0.00000 0.00000 -3.11787 D47 -1.05259 0.00000 0.00000 0.00000 0.00000 -1.05259 D48 -0.04940 0.00000 0.00000 0.00000 0.00000 -0.04939 D49 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D50 2.02674 0.00001 0.00000 0.00001 0.00001 2.02675 D51 -1.06785 0.00000 0.00000 0.00000 0.00000 -1.06785 D52 -2.15200 0.00001 0.00000 0.00001 0.00001 -2.15199 D53 1.03659 0.00000 0.00000 0.00000 0.00000 1.03659 D54 0.99799 -0.00000 0.00000 -0.00000 -0.00000 0.99799 D55 3.09724 -0.00000 0.00000 -0.00000 -0.00000 3.09724 D56 -1.08700 -0.00000 0.00000 -0.00000 -0.00000 -1.08700 D57 -1.12089 0.00001 0.00000 0.00001 0.00001 -1.12089 D58 0.97836 0.00000 0.00000 0.00000 0.00000 0.97836 D59 3.07730 0.00000 0.00000 0.00000 0.00000 3.07731 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08374 D61 -1.10020 -0.00000 0.00000 -0.00000 -0.00000 -1.10020 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33505 0.00001 0.00000 0.00001 0.00001 2.33506 D64 -0.80371 0.00001 0.00000 0.00001 0.00001 -0.80370 D65 -1.81647 0.00001 0.00000 0.00001 0.00001 -1.81646 D66 1.32796 0.00001 0.00000 0.00001 0.00001 1.32797 D67 0.27250 0.00001 0.00000 0.00001 0.00001 0.27251 D68 -2.86626 0.00001 0.00000 0.00001 0.00001 -2.86625 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D71 3.09561 0.00000 0.00000 0.00000 0.00000 3.09561 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84559 0.00000 0.00000 0.00000 0.00000 2.84560 D74 -0.29548 0.00001 0.00000 0.00001 0.00001 -0.29548 D75 -0.31092 0.00001 0.00000 0.00001 0.00001 -0.31092 D76 2.83118 0.00001 0.00000 0.00001 0.00001 2.83119 D77 3.12842 0.00000 0.00000 0.00000 0.00000 3.12842 D78 -0.03720 0.00000 0.00000 0.00000 0.00000 -0.03720 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10388 0.00000 0.00000 0.00000 0.00000 3.10388 D81 -3.13181 -0.00000 0.00000 -0.00000 -0.00000 -3.13181 D82 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D83 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D84 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D92 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12725 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09777 -0.00000 0.00000 -0.00000 -0.00000 -3.09777 D102 0.02907 -0.00000 0.00000 -0.00000 -0.00000 0.02907 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03510 D106 3.09488 0.00000 0.00000 0.00000 0.00000 3.09489 D107 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13158 0.00000 0.00000 0.00000 0.00000 3.13159 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.008321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997497 7.963916 6.677070 2 9 0 -2.064218 10.763185 2.811303 3 9 0 2.429776 9.544711 0.020335 4 8 0 1.047333 8.400304 4.456701 5 7 0 1.087613 11.117342 5.117233 6 7 0 2.049928 10.816848 6.013119 7 7 0 2.793953 12.358025 4.529090 8 7 0 -0.522592 7.364667 6.468670 9 7 0 3.815987 4.329088 11.958066 10 6 0 3.046859 11.588862 5.619176 11 6 0 1.552400 12.026616 4.237124 12 6 0 -0.157175 10.397042 5.118610 13 6 0 -0.093910 9.162273 4.175722 14 6 0 -1.385928 8.298899 4.349934 15 6 0 -1.353171 7.072576 3.430905 16 6 0 -1.511561 7.858401 5.779804 17 6 0 -2.202527 7.297411 8.044700 18 6 0 -0.885030 7.047904 7.757334 19 6 0 3.018347 4.797815 11.243868 20 6 0 0.116090 6.480708 8.667195 21 6 0 -0.084747 6.467212 10.054629 22 6 0 0.861707 5.914444 10.902570 23 6 0 2.039074 5.368789 10.371652 24 6 0 2.255102 5.388152 8.987352 25 6 0 1.300100 5.940007 8.147031 26 6 0 0.035795 9.647446 2.740967 27 6 0 1.181057 9.353199 2.001887 28 6 0 1.318430 9.841966 0.710105 29 6 0 0.345033 10.629981 0.110756 30 6 0 -0.802648 10.931212 0.838129 31 6 0 -0.936794 10.439307 2.127159 32 1 0 3.991852 11.601838 6.144197 33 1 0 0.956893 12.408639 3.419866 34 1 0 0.910637 8.008632 5.338910 35 1 0 -2.250707 8.920321 4.099838 36 1 0 -2.740630 7.102595 8.961555 37 1 0 -0.979616 6.912983 10.478605 38 1 0 0.705213 5.909026 11.976523 39 1 0 3.169861 4.968199 8.581399 40 1 0 1.459317 5.952650 7.074069 41 1 0 1.964007 8.753796 2.449743 42 1 0 0.489696 10.996635 -0.899760 43 1 0 -1.595992 11.542463 0.420628 44 1 0 -0.967386 11.065697 4.822316 45 1 0 -0.325856 10.072433 6.147159 46 1 0 -0.459639 6.479586 3.636966 47 1 0 -2.236243 6.447050 3.586936 48 1 0 -1.327555 7.382161 2.382808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863237 0.000000 3 F 8.733060 5.428642 0.000000 4 O 4.634774 4.239374 4.785619 0.000000 5 N 5.391226 3.921324 5.500267 2.796466 0.000000 6 N 5.835799 5.213512 6.138084 3.044227 1.348688 7 N 7.580429 5.394083 5.326934 4.326601 2.190161 8 N 2.554934 5.225215 7.419575 2.754130 4.301362 9 N 9.355451 12.634782 13.100906 8.972777 10.016058 10 C 7.126964 5.889737 5.992192 3.939081 2.076758 11 C 6.569660 4.087683 4.971011 3.667894 1.348109 12 C 4.051707 3.015715 5.780241 2.424032 1.438170 13 C 4.015423 2.882130 4.876729 1.400708 2.470776 14 C 2.850427 2.983315 5.903987 2.437713 3.827633 15 C 3.746450 3.809211 5.661636 2.928743 5.016100 16 C 1.739030 4.189893 7.179781 2.931246 4.220830 17 C 1.716572 6.278469 9.534097 4.965048 5.829833 18 C 2.543337 6.297382 8.779700 4.056746 5.236581 19 C 8.189641 11.512005 12.200292 7.932746 9.011094 20 C 3.981825 7.575278 9.460943 4.720204 5.919837 21 C 4.704482 8.650981 10.792631 6.029532 6.883024 22 C 6.078539 9.876231 11.578459 6.911091 7.784041 23 C 6.763998 10.153590 11.168739 6.720140 7.846022 24 C 6.289814 9.256948 9.885084 5.573021 7.011738 25 C 4.972559 7.940509 8.961765 4.442464 6.002468 26 C 5.246718 2.379049 3.625401 2.349961 2.985558 27 C 6.422442 3.629741 2.350005 2.636665 3.581384 28 C 7.599932 4.087295 1.341355 4.023538 4.593761 29 C 7.835617 3.621489 2.352051 4.934767 5.084659 30 C 6.907636 2.348021 3.611058 4.787691 4.681715 31 C 5.574563 1.357952 4.070971 3.677099 3.674030 32 H 7.897433 6.963298 6.646318 4.665583 3.118333 33 H 6.782488 3.493563 4.682763 4.141251 2.136724 34 H 4.131124 4.777669 5.740606 0.974877 3.121625 35 H 2.848601 2.256380 6.240123 3.357803 4.123879 36 H 2.454939 7.189093 10.613314 6.027141 6.749256 37 H 4.430347 8.648003 11.310409 6.525640 7.119999 38 H 6.783572 10.734705 12.615179 7.929139 8.621059 39 H 7.115975 9.709350 9.735708 5.770408 7.358544 40 H 4.905711 7.329920 7.974951 3.607125 5.535468 41 H 6.565876 4.516078 2.597019 2.234530 3.670139 42 H 8.875035 4.510982 2.592020 5.978592 6.047832 43 H 7.342566 2.557701 4.511991 5.757623 5.425916 44 H 4.145179 2.310568 6.075617 3.361114 2.076695 45 H 3.444462 3.824523 6.738691 2.745781 2.037272 46 H 4.229207 4.648184 5.551912 2.575284 5.108225 47 H 3.525524 4.388647 6.639870 3.918363 5.933082 48 H 4.644119 3.486776 4.937148 3.313267 5.221274 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329311 6.300402 0.000000 9 N 8.975099 10.986268 7.627023 0.000000 10 C 1.321010 1.357889 5.595216 9.668372 0.000000 11 C 2.205727 1.317774 5.569484 11.135022 2.082091 12 C 2.418200 3.591956 3.339385 9.969166 3.454973 13 C 3.272566 4.321742 2.944956 9.960515 4.223307 14 C 4.572894 5.829237 2.471271 10.035089 5.664312 15 C 5.680535 6.807394 3.162783 10.342118 6.674251 16 C 4.635844 6.352036 1.302447 8.888743 5.892481 17 C 5.881932 7.933104 2.304468 7.768390 7.201095 18 C 5.085391 7.221763 1.375628 6.865689 6.375874 19 C 8.032890 10.114118 6.475299 1.168766 8.817953 20 C 5.439298 7.670575 2.454142 5.398939 6.631219 21 C 6.309515 8.574391 3.722397 4.838427 7.464013 22 C 7.025109 9.266853 4.866097 3.514996 8.055318 23 C 6.976981 9.140831 5.077296 2.599059 7.892462 24 C 6.193455 8.291296 4.238626 3.518966 7.100724 25 C 5.375816 7.517450 2.858104 4.842390 6.430457 26 C 4.016368 4.260523 4.406659 11.292905 4.595617 27 C 4.357429 4.244663 5.177724 11.459060 4.643726 28 C 5.441272 4.805451 6.533563 12.772872 5.489817 29 C 6.146501 5.339009 7.199870 13.860287 6.209832 30 C 5.910227 5.347384 6.670957 13.732183 6.173299 31 C 4.915661 4.834172 5.336074 12.512811 5.420807 32 H 2.098681 2.148337 6.199928 9.312621 1.081124 33 H 3.233185 2.146562 6.076655 12.097704 3.142762 34 H 3.104612 4.808317 1.935251 8.111309 4.178521 35 H 5.074734 6.119695 3.319308 10.937822 6.123211 36 H 6.740801 8.825979 3.347066 7.724031 8.049417 37 H 6.660245 8.904215 4.061092 5.644743 7.854323 38 H 7.839462 10.070585 5.827765 3.489048 8.840798 39 H 6.485138 8.436353 4.882714 3.496830 7.254177 40 H 5.013467 7.020470 2.507641 5.660679 6.033563 41 H 4.118399 4.242989 4.925914 10.649699 4.388106 42 H 7.089043 6.052717 8.277057 14.860824 7.027542 43 H 6.715297 6.067637 7.428659 14.643592 6.970160 44 H 3.253325 3.987953 4.075039 10.917028 4.125876 45 H 2.493285 4.192289 2.733874 9.160105 3.735442 46 H 5.545797 6.777742 2.967470 9.599288 6.506103 47 H 6.584281 7.818578 3.476063 10.544718 7.647182 48 H 6.031884 6.808273 4.164438 11.289945 6.877929 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304326 1.554894 0.000000 14 C 4.747881 2.550079 1.563674 0.000000 15 C 5.799555 3.915460 2.550946 1.532826 0.000000 16 C 5.398309 2.952328 2.506571 1.501450 2.481922 17 C 7.138802 4.727915 4.784660 3.914219 4.696708 18 C 6.566621 4.325432 4.233718 3.664186 4.351753 19 C 10.173447 8.885611 8.870926 8.898402 9.237267 20 C 7.241934 5.291957 5.235287 4.919413 5.470629 21 C 8.211613 6.309763 6.467224 6.131207 6.771196 22 C 9.069943 7.388234 7.530742 7.326290 7.878625 23 C 9.066197 7.596137 7.571637 7.521786 7.911017 24 C 8.193147 6.773125 6.550849 6.575347 6.836009 25 C 7.238635 5.582128 5.300713 5.215081 5.528509 26 C 3.193592 2.500464 1.520111 2.535478 3.005860 27 C 3.504474 3.548864 2.527360 3.635146 3.696707 28 C 4.155394 4.681926 3.803575 4.789881 4.712719 29 C 4.520535 5.038360 4.344052 5.138171 5.153874 30 C 4.277771 4.361707 3.843303 4.427421 4.681307 31 C 3.628717 3.091661 2.556927 3.118300 3.634281 32 H 3.125426 4.440472 5.149740 6.561197 7.513018 33 H 1.080963 2.858916 3.494910 4.821182 5.814644 34 H 4.215446 2.625502 1.921720 2.517248 3.105078 35 H 4.912387 2.757078 2.171653 1.093872 2.160371 36 H 8.062031 5.682944 5.843937 4.953121 5.702108 37 H 8.456739 6.445512 6.750565 6.296544 7.059398 38 H 9.901562 8.241176 8.489683 8.261309 8.866701 39 H 8.444534 7.247926 6.903076 7.053657 7.170343 40 H 6.704474 5.117567 4.595063 4.584890 4.736768 41 H 3.751733 3.784511 2.716777 3.878108 3.846147 42 H 5.345819 6.082658 5.428259 6.193143 6.127727 43 H 4.971159 5.045118 4.692791 5.099439 5.394498 44 H 2.759554 1.091481 2.191818 2.837867 4.246159 45 H 3.315857 1.091667 2.183748 2.738465 4.175231 46 H 5.931107 4.199192 2.760584 2.162460 1.092016 47 H 6.775553 4.719215 3.508375 2.175902 1.093364 48 H 5.770927 4.236026 2.811622 2.171037 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433495 0.000000 18 C 2.227121 1.371360 0.000000 19 C 7.729376 6.613636 5.696945 0.000000 20 C 3.589473 2.535840 1.466902 4.230185 0.000000 21 C 4.716496 3.035464 2.501045 3.718920 1.401959 22 C 5.971105 4.412431 3.772046 2.452436 2.423530 23 C 6.315872 5.208211 4.266670 1.430296 2.799894 24 C 5.529760 4.940072 3.758743 2.454161 2.423128 25 C 4.146015 3.757846 2.480745 3.721206 1.401716 26 C 3.850912 6.217904 5.724463 10.232979 6.719737 27 C 4.874143 7.224299 6.535156 10.466202 7.335646 28 C 6.135571 8.524563 7.894647 11.802260 8.721179 29 C 6.577743 8.974606 8.533140 12.849395 9.512179 30 C 5.862156 8.191388 7.934876 12.668779 9.052367 31 C 4.509240 6.818422 6.572911 11.427333 7.716939 32 H 6.665858 7.778839 6.864729 8.558568 6.900220 33 H 5.689222 7.582590 7.137492 11.108071 7.961268 34 H 2.466577 4.185561 3.161675 7.044169 3.747445 35 H 2.120447 4.265922 4.329929 9.787500 5.693346 36 H 3.493622 1.080802 2.212779 6.609597 2.938408 37 H 4.822397 2.750853 2.726256 4.587294 2.160703 38 H 6.863926 5.083483 4.650535 2.668737 3.409624 39 H 6.173971 5.880121 4.631026 2.672214 3.408895 40 H 3.759405 4.019901 2.676266 4.599070 2.149688 41 H 4.895979 7.126331 6.260798 9.700415 6.873023 42 H 7.646575 10.046675 9.613928 13.866764 10.585830 43 H 6.503861 8.747275 8.633295 13.561893 9.826417 44 H 3.391115 5.109727 4.976321 9.818795 6.081048 45 H 2.538264 3.850104 3.471759 8.061125 4.409806 46 H 2.756705 4.809845 4.181073 8.531688 5.063069 47 H 2.706612 4.538272 4.424818 9.431824 5.598539 48 H 3.435149 5.729728 5.403063 10.202162 6.510780 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411980 1.402072 0.000000 24 C 2.788968 2.426230 1.401188 0.000000 25 C 2.415507 2.790311 2.412739 1.386619 0.000000 26 C 7.976094 9.012724 8.974820 7.879355 6.676009 27 C 8.647418 9.547208 9.309387 8.103820 7.030423 28 C 10.033843 10.932537 10.671182 9.445985 8.398422 29 C 10.788604 11.788405 11.654866 10.484231 9.353595 30 C 10.265795 11.367981 11.397543 10.319166 9.096907 31 C 8.907766 10.035777 10.126085 9.097505 7.841317 32 H 7.633776 8.048998 7.780464 7.050512 6.581277 33 H 8.966920 9.908304 9.952785 9.053700 8.019169 34 H 5.060116 5.944941 5.794017 4.688884 3.509478 35 H 6.794753 8.062231 8.387565 7.527704 6.153883 36 H 2.941469 4.260994 5.276365 5.281791 4.282821 37 H 1.085937 2.137123 3.392412 3.874576 3.402943 38 H 2.151577 1.085309 2.155609 3.407141 3.875546 39 H 3.874264 3.407461 2.155031 1.085331 2.151533 40 H 3.395975 3.875051 3.398686 2.147693 1.084785 41 H 8.201229 8.984835 8.615135 7.358847 6.388840 42 H 11.867784 12.855428 12.693224 11.503335 10.395704 43 H 10.993454 12.148497 12.261763 11.229213 9.973573 44 H 7.021554 8.176214 8.502276 7.743802 6.516741 45 H 5.322037 6.427527 6.750074 6.055619 4.870335 46 H 6.428615 7.406371 7.268661 6.098170 4.871192 47 H 6.816187 7.962378 8.091561 7.103375 5.792865 48 H 7.825507 8.918150 8.899971 7.773770 6.496973 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572434 5.487776 6.306639 7.116615 7.182710 33 H 2.988898 3.375889 3.749843 3.806337 3.456029 34 H 3.193802 3.607868 4.995322 5.875796 5.633280 35 H 2.757415 4.045465 5.007840 5.057033 4.096255 36 H 7.271899 8.299508 9.595131 10.015010 9.187172 37 H 8.269184 9.081735 10.453877 11.093380 10.445873 38 H 9.985961 10.563244 11.948901 12.775507 12.310963 39 H 8.113469 8.153132 9.441328 10.572948 10.549720 40 H 5.869727 6.112952 7.459669 8.462079 8.293944 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711055 3.937419 4.861352 4.910304 3.989858 45 H 3.451601 4.468933 5.684922 6.099107 5.399132 46 H 3.329205 3.690937 4.799338 5.505219 5.269546 47 H 4.015016 4.757733 5.695376 6.020277 5.451500 48 H 2.668055 3.212977 3.981182 4.302105 3.906062 31 32 33 34 35 31 C 0.000000 32 H 6.463716 0.000000 33 H 3.022484 4.157389 0.000000 34 H 4.431312 4.801407 4.800514 0.000000 35 H 2.815164 7.095033 4.787424 3.515761 0.000000 36 H 7.816421 8.573623 8.516813 5.222663 5.213487 37 H 9.065509 8.092463 9.153038 5.584798 6.806890 38 H 10.964926 8.787840 10.748242 6.964801 8.935745 39 H 9.405044 7.114830 9.321953 4.986188 8.067603 40 H 7.095304 6.260329 7.435416 2.745703 5.605122 41 H 3.370408 5.086501 3.913220 3.164197 4.529278 42 H 3.392304 7.889785 4.568500 6.930105 6.067691 43 H 2.136293 7.999174 4.032731 6.554437 4.565180 44 H 2.767159 5.160316 2.733717 3.624843 2.602216 45 H 4.082675 4.580578 3.813323 2.538002 3.037093 46 H 4.264573 7.234601 6.099784 2.666880 3.062575 47 H 4.444956 8.479422 6.764952 3.925660 2.525935 48 H 3.092603 7.762076 5.617800 3.760387 2.483212 36 37 38 39 40 36 H 0.000000 37 H 2.332073 0.000000 38 H 4.731646 2.467861 0.000000 39 H 6.295560 4.959812 4.299594 0.000000 40 H 4.746002 4.296685 4.960306 2.483375 0.000000 41 H 8.201449 8.747350 10.021817 7.306301 5.430057 42 H 11.083505 12.177942 13.846620 11.550658 9.484929 43 H 9.693816 11.089406 13.060240 11.512276 9.211362 44 H 5.998656 7.017036 8.976165 8.272062 6.091184 45 H 4.750989 5.401014 7.237303 6.648216 4.584606 46 H 5.826003 6.875044 8.439824 6.317039 3.971615 47 H 5.437893 7.020777 8.906560 7.507172 5.105065 48 H 6.734602 8.116842 9.916736 8.029726 5.640752 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423466 5.905083 4.471835 0.000000 45 H 4.544574 7.153903 6.047098 1.775766 0.000000 46 H 3.529248 6.472005 6.104822 4.763955 4.384918 47 H 4.925077 6.946935 6.033130 4.946520 4.831948 48 H 3.566545 5.209805 4.607637 4.432760 4.734058 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343041 0.0740060 0.0660878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0262675923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9719012391 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245583 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002853 -0.000014827 0.000003007 2 9 -0.000001118 -0.000001742 0.000000297 3 9 -0.000000673 0.000001339 0.000001810 4 8 -0.000003736 -0.000009019 -0.000000731 5 7 -0.000007004 0.000008025 0.000005820 6 7 0.000001316 -0.000003789 -0.000001472 7 7 -0.000002646 -0.000000532 0.000000404 8 7 0.000002012 -0.000001052 -0.000000508 9 7 -0.009855257 0.005790510 -0.008821969 10 6 -0.000000285 0.000000348 0.000001188 11 6 0.000000823 -0.000000179 -0.000001803 12 6 -0.000000218 -0.000004694 -0.000000262 13 6 0.000003097 -0.000005715 -0.000001900 14 6 -0.000000805 -0.000006762 -0.000004972 15 6 -0.000005396 -0.000002236 0.000000473 16 6 0.000008971 0.000004052 0.000001751 17 6 -0.000005272 0.000010361 0.000003572 18 6 0.000010714 -0.000008632 -0.000000791 19 6 0.009589111 -0.005633615 0.008585956 20 6 -0.000025997 0.000015134 -0.000022873 21 6 0.000017511 -0.000023368 0.000041062 22 6 -0.000128078 0.000061048 0.000057516 23 6 0.000314180 -0.000184988 0.000282926 24 6 0.000024170 0.000002349 -0.000151490 25 6 0.000045054 -0.000011372 0.000015531 26 6 0.000006433 0.000013448 0.000004581 27 6 -0.000003148 -0.000007844 -0.000002521 28 6 0.000002615 0.000000146 -0.000000739 29 6 -0.000000161 -0.000000283 -0.000000023 30 6 0.000000394 -0.000000619 -0.000000401 31 6 0.000001961 0.000001737 0.000000210 32 1 -0.000001325 0.000001307 0.000001349 33 1 -0.000001488 0.000002233 0.000001795 34 1 0.000005143 0.000009067 -0.000000226 35 1 0.000004267 0.000005772 0.000000112 36 1 -0.000001559 0.000000032 0.000000060 37 1 0.000001979 -0.000004849 0.000003597 38 1 0.000001529 -0.000002035 -0.000005274 39 1 -0.000003452 0.000002451 0.000004363 40 1 0.000004062 -0.000003259 0.000001927 41 1 0.000001439 0.000001817 0.000000503 42 1 0.000000975 0.000000744 0.000000395 43 1 0.000000534 0.000000042 -0.000000111 44 1 -0.000001322 -0.000001827 -0.000001688 45 1 0.000000061 0.000002330 0.000001079 46 1 0.000000702 -0.000000611 0.000000084 47 1 0.000000613 -0.000000470 -0.000001993 48 1 0.000002124 0.000000027 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855257 RMS 0.001679448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438825 RMS 0.000895859 Search for a local minimum. Step number 119 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313908 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84224 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94114 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 0.00000 0.00000 0.00001 0.00001 1.91478 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91564 -0.00000 0.00000 -0.00001 -0.00001 1.91564 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89997 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11213 0.00000 0.00000 0.00000 0.00000 2.11214 A44 2.24373 0.00000 0.00000 0.00001 0.00001 2.24374 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07672 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08020 -0.00001 0.00000 -0.00003 -0.00003 2.08017 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09780 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13987 -0.00000 0.00000 -0.00001 -0.00001 -3.13988 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10426 -0.00000 0.00000 -0.00000 -0.00000 -3.10427 D5 1.19106 -0.00001 0.00000 -0.00002 -0.00002 1.19104 D6 -0.92700 -0.00001 0.00000 -0.00002 -0.00002 -0.92702 D7 -3.03054 -0.00000 0.00000 -0.00002 -0.00002 -3.03056 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04830 -0.00000 0.00000 -0.00001 -0.00001 3.04830 D10 -0.01510 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03848 0.00000 0.00000 0.00001 0.00001 -3.03847 D13 0.10598 0.00000 0.00000 0.00001 0.00001 0.10599 D14 -1.58813 0.00000 0.00000 0.00001 0.00001 -1.58812 D15 2.55485 0.00000 0.00000 0.00001 0.00001 2.55486 D16 0.50260 0.00000 0.00000 0.00001 0.00001 0.50261 D17 1.42447 0.00000 0.00000 0.00000 0.00000 1.42447 D18 -0.71573 0.00000 0.00000 0.00000 0.00000 -0.71573 D19 -2.76799 0.00000 0.00000 0.00000 0.00000 -2.76798 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00709 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13190 0.00000 0.00000 0.00001 0.00001 3.13191 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 0.88138 0.00000 0.00000 0.00000 0.00000 0.88138 D31 3.00782 0.00000 0.00000 0.00001 0.00001 3.00782 D32 -1.16137 -0.00000 0.00000 -0.00000 -0.00000 -1.16137 D33 3.01132 0.00000 0.00000 0.00000 0.00000 3.01132 D34 -1.14543 0.00000 0.00000 0.00001 0.00001 -1.14542 D35 0.96857 0.00000 0.00000 0.00000 0.00000 0.96857 D36 -1.17273 0.00000 0.00000 0.00000 0.00000 -1.17273 D37 0.95371 0.00000 0.00000 0.00001 0.00001 0.95372 D38 3.06771 0.00000 0.00000 0.00000 0.00000 3.06771 D39 -1.02031 0.00000 0.00000 0.00001 0.00001 -1.02030 D40 1.09908 0.00000 0.00000 0.00000 0.00000 1.09909 D41 -3.11882 0.00000 0.00000 0.00001 0.00001 -3.11882 D42 3.14091 0.00000 0.00000 0.00001 0.00001 3.14092 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04240 0.00000 0.00000 0.00001 0.00001 1.04240 D45 1.04592 0.00000 0.00000 0.00000 0.00000 1.04593 D46 -3.11787 0.00000 0.00000 0.00000 0.00000 -3.11787 D47 -1.05259 0.00000 0.00000 0.00000 0.00000 -1.05259 D48 -0.04939 0.00000 0.00000 0.00002 0.00002 -0.04938 D49 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D50 2.02675 0.00000 0.00000 0.00002 0.00002 2.02677 D51 -1.06785 0.00000 0.00000 0.00001 0.00001 -1.06784 D52 -2.15199 0.00000 0.00000 0.00002 0.00002 -2.15198 D53 1.03659 0.00000 0.00000 0.00000 0.00000 1.03660 D54 0.99799 0.00000 0.00000 0.00001 0.00001 0.99800 D55 3.09724 0.00000 0.00000 0.00001 0.00001 3.09724 D56 -1.08700 0.00000 0.00000 0.00001 0.00001 -1.08700 D57 -1.12089 -0.00000 0.00000 -0.00000 -0.00000 -1.12089 D58 0.97836 -0.00000 0.00000 -0.00000 -0.00000 0.97836 D59 3.07731 -0.00000 0.00000 -0.00000 -0.00000 3.07730 D60 3.08374 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10020 0.00000 0.00000 0.00000 0.00000 -1.10019 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33506 0.00001 0.00000 0.00003 0.00003 2.33509 D64 -0.80370 0.00001 0.00000 0.00002 0.00002 -0.80367 D65 -1.81646 0.00001 0.00000 0.00004 0.00004 -1.81642 D66 1.32797 0.00001 0.00000 0.00003 0.00003 1.32799 D67 0.27251 0.00001 0.00000 0.00003 0.00003 0.27254 D68 -2.86625 0.00001 0.00000 0.00002 0.00002 -2.86623 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D71 3.09561 0.00000 0.00000 0.00000 0.00000 3.09562 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84560 0.00001 0.00000 0.00004 0.00004 2.84564 D74 -0.29548 0.00001 0.00000 0.00004 0.00004 -0.29544 D75 -0.31092 0.00001 0.00000 0.00004 0.00004 -0.31087 D76 2.83119 0.00001 0.00000 0.00004 0.00004 2.83124 D77 3.12842 0.00000 0.00000 0.00000 0.00000 3.12842 D78 -0.03720 0.00000 0.00000 0.00000 0.00000 -0.03719 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01369 D80 3.10388 0.00000 0.00000 0.00000 0.00000 3.10389 D81 -3.13181 -0.00000 0.00000 -0.00000 -0.00000 -3.13181 D82 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D83 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D84 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 -0.00000 0.00000 -0.00000 -0.00000 -3.11073 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12725 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09777 -0.00000 0.00000 -0.00001 -0.00001 -3.09778 D102 0.02907 -0.00000 0.00000 -0.00001 -0.00001 0.02906 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03510 D106 3.09489 0.00000 0.00000 0.00001 0.00001 3.09489 D107 -3.13099 -0.00000 0.00000 -0.00001 -0.00001 -3.13099 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00991 D124 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033010 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.140719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996963 7.963417 6.677666 2 9 0 -2.064126 10.762833 2.811928 3 9 0 2.429638 9.544617 0.020481 4 8 0 1.047712 8.400113 4.456987 5 7 0 1.087886 11.117142 5.117549 6 7 0 2.050305 10.816677 6.013336 7 7 0 2.794102 12.357924 4.529265 8 7 0 -0.522017 7.364370 6.469104 9 7 0 3.798519 4.339976 11.941579 10 6 0 3.047156 11.588752 5.619312 11 6 0 1.552540 12.026459 4.237412 12 6 0 -0.156856 10.396771 5.119032 13 6 0 -0.093604 9.162017 4.176121 14 6 0 -1.385560 8.298566 4.350435 15 6 0 -1.352811 7.072253 3.431391 16 6 0 -1.511060 7.858037 5.780308 17 6 0 -2.201878 7.296958 8.045234 18 6 0 -0.884372 7.047561 7.757777 19 6 0 3.018866 4.798043 11.243594 20 6 0 0.116822 6.480443 8.667555 21 6 0 -0.084017 6.466890 10.055062 22 6 0 0.862425 5.914239 10.902967 23 6 0 2.039986 5.368665 10.371875 24 6 0 2.256011 5.388099 8.987372 25 6 0 1.300910 5.939878 8.147235 26 6 0 0.035939 9.647211 2.741360 27 6 0 1.181139 9.353026 2.002159 28 6 0 1.318352 9.841810 0.710367 29 6 0 0.344851 10.629780 0.111126 30 6 0 -0.802769 10.930947 0.838621 31 6 0 -0.936754 10.439025 2.127661 32 1 0 3.992201 11.601768 6.144241 33 1 0 0.956934 12.408470 3.420220 34 1 0 0.911130 8.008438 5.339203 35 1 0 -2.250394 8.919944 4.100417 36 1 0 -2.739917 7.102087 8.962118 37 1 0 -0.978926 6.912551 10.479058 38 1 0 0.705961 5.908764 11.976915 39 1 0 3.170785 4.968269 8.581349 40 1 0 1.460043 5.952602 7.074264 41 1 0 1.964167 8.753660 2.449928 42 1 0 0.489389 10.996448 -0.899402 43 1 0 -1.596189 11.542159 0.421207 44 1 0 -0.967135 11.065380 4.822821 45 1 0 -0.325420 10.072140 6.147593 46 1 0 -0.459231 6.479308 3.637374 47 1 0 -2.235837 6.446676 3.587484 48 1 0 -1.327295 7.381852 2.383297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863213 0.000000 3 F 8.733057 5.428640 0.000000 4 O 4.634815 4.239363 4.785624 0.000000 5 N 5.391284 3.921301 5.500294 2.796463 0.000000 6 N 5.835867 5.213488 6.138106 3.044207 1.348690 7 N 7.580485 5.394065 5.326976 4.326589 2.190157 8 N 2.554939 5.225188 7.419601 2.754165 4.301371 9 N 9.328273 12.608498 13.079553 8.948227 9.992242 10 C 7.127029 5.889716 5.992222 3.939061 2.076757 11 C 6.569713 4.087668 4.971051 3.667895 1.348110 12 C 4.051760 3.015693 5.780254 2.424032 1.438166 13 C 4.015453 2.882116 4.876728 1.400709 2.470773 14 C 2.850429 2.983298 5.903971 2.437720 3.827633 15 C 3.746427 3.809211 5.661608 2.928749 5.016101 16 C 1.739041 4.189869 7.179781 2.931269 4.220846 17 C 1.716558 6.278436 9.534126 4.965108 5.829897 18 C 2.543319 6.297339 8.779732 4.056791 5.236611 19 C 8.188864 11.511235 12.199813 7.932112 9.010446 20 C 3.981774 7.575207 9.460981 4.720229 5.919838 21 C 4.704429 8.650951 10.792760 6.029644 6.883113 22 C 6.078419 9.876157 11.578614 6.911191 7.784093 23 C 6.763932 10.153501 11.168785 6.720133 7.845982 24 C 6.289732 9.256752 9.884933 5.572845 7.011561 25 C 4.972530 7.940395 8.961713 4.442386 6.002370 26 C 5.246729 2.379047 3.625396 2.349961 2.985560 27 C 6.422454 3.629742 2.350001 2.636669 3.581404 28 C 7.599931 4.087297 1.341351 4.023543 4.593783 29 C 7.835602 3.621492 2.352049 4.934769 5.084673 30 C 6.907616 2.348025 3.611055 4.787690 4.681717 31 C 5.574553 1.357954 4.070966 3.677095 3.674023 32 H 7.897503 6.963276 6.646345 4.665558 3.118333 33 H 6.782533 3.493558 4.682813 4.141262 2.136726 34 H 4.131186 4.777652 5.740603 0.974869 3.121605 35 H 2.848600 2.256355 6.240095 3.357807 4.123876 36 H 2.454930 7.189061 10.613346 6.027205 6.749330 37 H 4.430279 8.647960 11.310522 6.525752 7.120118 38 H 6.783457 10.734633 12.615340 7.929245 8.621135 39 H 7.115900 9.709144 9.735539 5.770213 7.358330 40 H 4.905667 7.329775 7.974869 3.607002 5.535315 41 H 6.565901 4.516078 2.597016 2.234540 3.670166 42 H 8.875015 4.510985 2.592019 5.978594 6.047848 43 H 7.342536 2.557706 4.511988 5.757620 5.425913 44 H 4.145218 2.310545 6.075628 3.361115 2.076693 45 H 3.444537 3.824502 6.738703 2.745781 2.037267 46 H 4.229188 4.648186 5.551900 2.575292 5.108228 47 H 3.525485 4.388643 6.639834 3.918373 5.933085 48 H 4.644094 3.486786 4.937103 3.313261 5.221267 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329317 6.300413 0.000000 9 N 8.952540 10.965343 7.600130 0.000000 10 C 1.321010 1.357890 5.595225 9.647816 0.000000 11 C 2.205731 1.317772 5.569498 11.112184 2.082093 12 C 2.418194 3.591949 3.339385 9.943687 3.454967 13 C 3.272553 4.321733 2.944969 9.934940 4.223294 14 C 4.572887 5.829232 2.471273 10.008526 5.664305 15 C 5.680524 6.807389 3.162792 10.316242 6.674240 16 C 4.635858 6.352048 1.302441 8.861695 5.892494 17 C 5.882014 7.933173 2.304488 7.741447 7.201177 18 C 5.085434 7.221801 1.375626 6.838471 6.375920 19 C 8.032289 10.113582 6.474539 1.142307 8.817430 20 C 5.439316 7.670596 2.454104 5.371753 6.631249 21 C 6.309638 8.574514 3.722420 4.812151 7.464154 22 C 7.025201 9.266959 4.866077 3.489652 8.055443 23 C 6.976948 9.140817 5.077235 2.571889 7.892448 24 C 6.193275 8.291123 4.238485 3.493599 7.100551 25 C 5.375713 7.517356 2.858035 4.816096 6.430361 26 C 4.016360 4.260521 4.406672 11.267999 4.595609 27 C 4.357438 4.244682 5.177749 11.435620 4.643736 28 C 5.441287 4.805482 6.533583 12.749962 5.489837 29 C 6.146511 5.339033 7.199878 13.836513 6.209847 30 C 5.910226 5.347392 6.670954 13.707240 6.173301 31 C 4.915650 4.834167 5.336069 12.487362 5.420798 32 H 2.098681 2.148339 6.199938 9.294098 1.081124 33 H 3.233190 2.146560 6.076671 12.074301 3.142765 34 H 3.104574 4.808286 1.935306 8.086160 4.178483 35 H 5.074729 6.119686 3.319304 10.910971 6.123204 36 H 6.740899 8.826062 3.347087 7.697895 8.049517 37 H 6.660414 8.904373 4.061113 5.619706 7.854510 38 H 7.839588 10.070724 5.827753 3.467889 8.840960 39 H 6.484909 8.436130 4.882588 3.475622 7.253947 40 H 5.013303 7.020319 2.507563 5.635583 6.033407 41 H 4.118414 4.243013 4.925952 10.627177 4.388121 42 H 7.089057 6.052747 8.277065 14.837445 7.027562 43 H 6.715293 6.067642 7.428649 14.618252 6.970160 44 H 3.253325 3.987950 4.075028 10.891245 4.125875 45 H 2.493277 4.192280 2.733868 9.134268 3.735434 46 H 5.545785 6.777741 2.967485 9.574184 6.506093 47 H 6.584276 7.818574 3.476072 10.518676 7.647176 48 H 6.031864 6.808259 4.164444 11.264446 6.877908 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304326 1.554895 0.000000 14 C 4.747883 2.550083 1.563677 0.000000 15 C 5.799560 3.915465 2.550949 1.532827 0.000000 16 C 5.398325 2.952343 2.506584 1.501451 2.481917 17 C 7.138861 4.727961 4.784695 3.914222 4.696696 18 C 6.566653 4.325443 4.233733 3.664176 4.351742 19 C 10.172841 8.884888 8.870227 8.897656 9.236564 20 C 7.241943 5.291932 5.235274 4.919375 5.470601 21 C 8.211710 6.309807 6.467283 6.131217 6.771213 22 C 9.070012 7.388229 7.530771 7.326263 7.878624 23 C 9.066171 7.596073 7.571598 7.521730 7.910980 24 C 8.192973 6.772944 6.550670 6.575184 6.835853 25 C 7.238543 5.582024 5.300623 5.215000 5.528445 26 C 3.193599 2.500467 1.520110 2.535474 3.005858 27 C 3.504502 3.548877 2.527363 3.635138 3.696692 28 C 4.155428 4.681938 3.803575 4.789868 4.712698 29 C 4.520560 5.038365 4.344048 5.138154 5.153854 30 C 4.277781 4.361704 3.843297 4.427405 4.681295 31 C 3.628717 3.091654 2.556920 3.118287 3.634277 32 H 3.125428 4.440466 5.149726 6.561189 7.513003 33 H 1.080963 2.858920 3.494921 4.821192 5.814659 34 H 4.215429 2.625492 1.921717 2.517265 3.105096 35 H 4.912384 2.757081 2.171653 1.093873 2.160374 36 H 8.062101 5.682997 5.843976 4.953127 5.702096 37 H 8.456862 6.445577 6.750623 6.296539 7.059384 38 H 9.901656 8.241191 8.489720 8.261284 8.866692 39 H 8.444321 7.247722 6.902883 7.053495 7.170198 40 H 6.704329 5.117415 4.594932 4.584785 4.736696 41 H 3.751766 3.784530 2.716784 3.878106 3.846133 42 H 5.345846 6.082663 5.428255 6.193125 6.127706 43 H 4.971164 5.045112 4.692784 5.099421 5.394488 44 H 2.759554 1.091481 2.191819 2.837868 4.246163 45 H 3.315854 1.091667 2.183750 2.738474 4.175238 46 H 5.931117 4.199197 2.760591 2.162462 1.092016 47 H 6.775558 4.719222 3.508381 2.175905 1.093365 48 H 5.770924 4.236025 2.811619 2.171034 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227104 1.371369 0.000000 19 C 7.728602 6.612885 5.696185 0.000000 20 C 3.589423 2.535813 1.466870 4.229458 0.000000 21 C 4.716488 3.035417 2.501053 3.718272 1.402033 22 C 5.971048 4.412312 3.771994 2.451971 2.423547 23 C 6.315804 5.208164 4.266623 1.429584 2.799878 24 C 5.529617 4.940054 3.758686 2.453703 2.423144 25 C 4.145944 3.757871 2.480745 3.720565 1.401787 26 C 3.850917 6.217926 5.724473 10.232316 6.719728 27 C 4.874150 7.224332 6.535184 10.465622 7.335666 28 C 6.135570 8.524585 7.894669 11.801704 8.721198 29 C 6.577735 8.974609 8.533144 12.848789 9.512175 30 C 5.862143 8.191377 7.934864 12.668105 9.052339 31 C 4.509230 6.818416 6.572897 11.426629 7.716904 32 H 6.665872 7.778931 6.864783 8.558122 6.900263 33 H 5.689240 7.582638 7.137517 11.107446 7.961269 34 H 2.466617 4.185645 3.161741 7.043509 3.747481 35 H 2.120448 4.265914 4.329910 9.786734 5.693297 36 H 3.493632 1.080804 2.212794 6.608883 2.938395 37 H 4.822381 2.750795 2.726268 4.586721 2.160770 38 H 6.863875 5.083377 4.650499 2.668518 3.409658 39 H 6.173836 5.880111 4.630985 2.672004 3.408928 40 H 3.759316 4.019918 2.676267 4.598506 2.149752 41 H 4.895995 7.126384 6.260846 9.699890 6.873069 42 H 7.646565 10.046674 9.613931 13.866176 10.585829 43 H 6.503843 8.747250 8.633270 13.561191 9.826374 44 H 3.391119 5.109750 4.976312 9.818047 6.081002 45 H 2.538286 3.850165 3.471771 8.060371 4.409770 46 H 2.756701 4.809844 4.181073 8.531025 5.063058 47 H 2.706607 4.538245 4.424801 9.431115 5.598506 48 H 3.435143 5.729715 5.403051 10.201473 6.510753 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.412023 1.402270 0.000000 24 C 2.789172 2.426605 1.401390 0.000000 25 C 2.415692 2.790517 2.412787 1.386545 0.000000 26 C 7.976157 9.012768 8.974794 7.879176 6.675924 27 C 8.647522 9.547314 9.309398 8.103653 7.030354 28 C 10.033944 10.932647 10.671200 9.445822 8.398356 29 C 10.788672 11.788471 11.654861 10.484059 9.353517 30 C 10.265827 11.367994 11.397507 10.318984 9.096817 31 C 8.907789 10.035772 10.126036 9.097320 7.841221 32 H 7.633940 8.049159 7.780463 7.050349 6.581187 33 H 8.966999 9.908353 9.952757 9.053529 8.019082 34 H 5.060238 5.945041 5.794005 4.688711 3.509403 35 H 6.794738 8.062171 8.387499 7.527546 6.153804 36 H 2.941395 4.260838 5.276328 5.281826 4.282878 37 H 1.085932 2.137030 3.392478 3.874777 3.403108 38 H 2.151532 1.085299 2.155802 3.407508 3.875742 39 H 3.874458 3.407829 2.155227 1.085321 2.151490 40 H 3.396141 3.875254 3.398758 2.147606 1.084783 41 H 8.201368 8.984988 8.615171 7.358691 6.388786 42 H 11.867855 12.855502 12.693226 11.503166 10.395630 43 H 10.993461 12.148480 12.261713 11.229028 9.973477 44 H 7.021563 8.176167 8.502196 7.743621 6.516635 45 H 5.322069 6.427495 6.749991 6.055441 4.870227 46 H 6.428659 7.406410 7.268639 6.098011 4.871132 47 H 6.816180 7.962350 8.091522 7.103243 5.792820 48 H 7.825527 8.918158 8.899937 7.773605 6.496902 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572423 5.487781 6.306656 7.116628 7.182711 33 H 2.988918 3.375930 3.749890 3.806375 3.456051 34 H 3.193796 3.607864 4.995318 5.875790 5.633272 35 H 2.757403 4.045450 5.007816 5.057003 4.096225 36 H 7.271923 8.299544 9.595156 10.015012 9.187160 37 H 8.269237 9.081828 10.453964 11.093430 10.445887 38 H 9.986010 10.563356 11.949015 12.775576 12.310978 39 H 8.113275 8.152946 9.441148 10.572762 10.549526 40 H 5.869606 6.112848 7.459571 8.461970 8.293822 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711059 3.937432 4.861363 4.910308 3.989855 45 H 3.451604 4.468945 5.684933 6.099112 5.399129 46 H 3.329211 3.690935 4.799332 5.505215 5.269547 47 H 4.015012 4.757715 5.695348 6.020247 5.451478 48 H 2.668046 3.212948 3.981147 4.302077 3.906050 31 32 33 34 35 31 C 0.000000 32 H 6.463705 0.000000 33 H 3.022496 4.157391 0.000000 34 H 4.431302 4.801364 4.800508 0.000000 35 H 2.815141 7.095026 4.787425 3.515775 0.000000 36 H 7.816415 8.573737 8.516868 5.222751 5.213480 37 H 9.065518 8.092681 9.153134 5.584925 6.806858 38 H 10.964925 8.788046 10.748311 6.964908 8.935685 39 H 9.404847 7.114600 9.321748 4.985998 8.067445 40 H 7.095175 6.260179 7.435280 2.745579 5.605019 41 H 3.370409 5.086510 3.913262 3.164199 4.529270 42 H 3.392303 7.889804 4.568538 6.930099 6.067658 43 H 2.136292 7.999173 4.032743 6.554428 4.565148 44 H 2.767153 5.160317 2.733719 3.624835 2.602215 45 H 4.082669 4.580570 3.813323 2.537995 3.037106 46 H 4.264577 7.234585 6.099807 2.666899 3.062577 47 H 4.444946 8.479412 6.764965 3.925688 2.525939 48 H 3.092600 7.762050 5.617811 3.760391 2.483212 36 37 38 39 40 36 H 0.000000 37 H 2.331977 0.000000 38 H 4.731500 2.467795 0.000000 39 H 6.295598 4.960003 4.299971 0.000000 40 H 4.746048 4.296824 4.960499 2.483315 0.000000 41 H 8.201506 8.747479 10.021975 7.306123 5.429967 42 H 11.083503 12.177993 13.846695 11.550475 9.484825 43 H 9.693787 11.089393 13.060223 11.512080 9.211236 44 H 5.998686 7.017061 8.976135 8.271861 6.091034 45 H 4.751059 5.401079 7.237295 6.648016 4.584451 46 H 5.826000 6.875057 8.439853 6.316893 3.971554 47 H 5.437863 7.020730 8.906519 7.507059 5.105024 48 H 6.734587 8.116831 9.916734 8.029567 5.640672 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423483 5.905087 4.471827 0.000000 45 H 4.544593 7.153908 6.047091 1.775766 0.000000 46 H 3.529244 6.472000 6.104823 4.763960 4.384922 47 H 4.925063 6.946901 6.033109 4.946524 4.831961 48 H 3.566513 5.209775 4.607630 4.432762 4.734060 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344505 0.0740604 0.0661405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9130538870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8587065982 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000547 0.000218 -0.000330 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156627 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004055 0.000001059 -0.000030036 2 9 0.000001757 0.000000172 -0.000004655 3 9 0.000007200 -0.000000319 -0.000003912 4 8 0.000000822 0.000001310 -0.000014876 5 7 0.000000194 0.000010278 0.000006662 6 7 0.000000129 0.000001049 -0.000006315 7 7 0.000005861 0.000003576 0.000000728 8 7 -0.000005807 0.000011810 0.000003869 9 7 0.035474412 -0.020836624 0.031754202 10 6 -0.000003158 0.000000828 -0.000001136 11 6 -0.000002969 -0.000005666 0.000002486 12 6 -0.000006458 -0.000008418 0.000001605 13 6 -0.000001499 -0.000014912 0.000000494 14 6 0.000000793 -0.000010183 -0.000002361 15 6 -0.000003508 0.000003439 -0.000002729 16 6 -0.000022863 0.000012322 0.000001167 17 6 0.000029979 -0.000002159 -0.000003613 18 6 -0.000042511 0.000004425 -0.000008564 19 6 -0.034518154 0.020279357 -0.030899951 20 6 0.000092930 -0.000048091 0.000084279 21 6 -0.000080808 0.000048842 -0.000153147 22 6 0.000460658 -0.000214343 -0.000206712 23 6 -0.001132439 0.000664233 -0.001017409 24 6 -0.000086763 -0.000007533 0.000546474 25 6 -0.000142329 0.000082357 -0.000051711 26 6 0.000009503 0.000013530 0.000007645 27 6 -0.000004333 -0.000005644 -0.000004016 28 6 -0.000006072 0.000002179 0.000004146 29 6 0.000001767 -0.000000848 -0.000000801 30 6 -0.000000652 -0.000000130 -0.000000068 31 6 -0.000000721 0.000001851 0.000001988 32 1 -0.000001089 0.000001334 0.000001264 33 1 -0.000001620 0.000001528 0.000001978 34 1 -0.000003941 -0.000001709 0.000016339 35 1 0.000004737 0.000004292 0.000000073 36 1 0.000003092 -0.000001360 -0.000003918 37 1 -0.000014112 0.000005707 -0.000014326 38 1 -0.000011526 0.000001717 0.000018142 39 1 0.000014784 -0.000003882 -0.000013677 40 1 -0.000015054 0.000005803 -0.000006596 41 1 0.000000411 0.000001419 0.000002164 42 1 0.000000981 0.000000796 0.000000077 43 1 0.000000348 0.000000090 -0.000000264 44 1 -0.000000590 -0.000001411 -0.000001266 45 1 -0.000001163 -0.000000687 -0.000001157 46 1 0.000000551 -0.000000743 0.000001293 47 1 0.000000890 0.000000966 -0.000000072 48 1 0.000002393 -0.000001608 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035474412 RMS 0.006044939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970575 RMS 0.003224511 Search for a local minimum. Step number 120 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313762 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84224 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86068 -0.00001 0.00000 -0.00001 -0.00001 1.86068 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89902 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91478 -0.00001 0.00000 -0.00001 -0.00001 1.91477 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91564 0.00001 0.00000 0.00001 0.00001 1.91564 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11214 -0.00001 0.00000 -0.00001 -0.00001 2.11213 A44 2.24374 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07672 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08017 0.00003 0.00000 0.00003 0.00003 2.08020 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09100 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09780 0.00003 0.00000 0.00003 0.00003 2.09783 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D2 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10427 -0.00000 0.00000 -0.00000 -0.00000 -3.10427 D5 1.19104 -0.00000 0.00000 -0.00000 -0.00000 1.19103 D6 -0.92702 -0.00000 0.00000 -0.00000 -0.00000 -0.92702 D7 -3.03056 -0.00000 0.00000 -0.00000 -0.00000 -3.03056 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04830 -0.00000 0.00000 -0.00000 -0.00000 3.04829 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03847 0.00000 0.00000 0.00000 0.00000 -3.03847 D13 0.10599 0.00000 0.00000 0.00000 0.00000 0.10599 D14 -1.58812 0.00000 0.00000 0.00000 0.00000 -1.58811 D15 2.55486 0.00000 0.00000 0.00000 0.00000 2.55487 D16 0.50261 0.00000 0.00000 0.00000 0.00000 0.50261 D17 1.42447 0.00000 0.00000 0.00000 0.00000 1.42448 D18 -0.71573 0.00000 0.00000 0.00000 0.00000 -0.71573 D19 -2.76798 0.00000 0.00000 0.00000 0.00000 -2.76798 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12783 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13191 0.00000 0.00000 0.00000 0.00000 3.13192 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 0.88138 0.00001 0.00000 0.00001 0.00001 0.88138 D31 3.00782 0.00000 0.00000 0.00000 0.00000 3.00782 D32 -1.16137 0.00000 0.00000 0.00000 0.00000 -1.16137 D33 3.01132 0.00000 0.00000 0.00000 0.00000 3.01132 D34 -1.14542 -0.00000 0.00000 -0.00000 -0.00000 -1.14542 D35 0.96857 0.00000 0.00000 0.00000 0.00000 0.96857 D36 -1.17273 0.00000 0.00000 0.00000 0.00000 -1.17272 D37 0.95372 -0.00000 0.00000 -0.00000 -0.00000 0.95371 D38 3.06771 0.00000 0.00000 0.00000 0.00000 3.06771 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 0.00000 0.00000 0.00000 0.00000 1.09909 D41 -3.11882 0.00000 0.00000 0.00000 0.00000 -3.11882 D42 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04240 0.00000 0.00000 0.00000 0.00000 1.04240 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 0.00000 0.00000 0.00000 0.00000 -3.11787 D47 -1.05259 0.00000 0.00000 0.00000 0.00000 -1.05259 D48 -0.04938 0.00000 0.00000 0.00000 0.00000 -0.04937 D49 3.13920 0.00000 0.00000 0.00000 0.00000 3.13920 D50 2.02677 0.00001 0.00000 0.00000 0.00000 2.02677 D51 -1.06784 0.00000 0.00000 0.00000 0.00000 -1.06784 D52 -2.15198 0.00001 0.00000 0.00001 0.00001 -2.15197 D53 1.03660 0.00000 0.00000 0.00000 0.00000 1.03660 D54 0.99800 -0.00000 0.00000 -0.00000 -0.00000 0.99800 D55 3.09724 -0.00000 0.00000 -0.00000 -0.00000 3.09724 D56 -1.08700 -0.00000 0.00000 -0.00000 -0.00000 -1.08700 D57 -1.12089 0.00001 0.00000 0.00001 0.00001 -1.12088 D58 0.97836 0.00000 0.00000 0.00000 0.00000 0.97836 D59 3.07730 0.00000 0.00000 0.00000 0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 -0.00000 0.00000 -0.00000 -0.00000 -1.10019 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99875 D63 2.33509 0.00001 0.00000 0.00001 0.00001 2.33510 D64 -0.80367 0.00001 0.00000 0.00001 0.00001 -0.80366 D65 -1.81642 0.00001 0.00000 0.00001 0.00001 -1.81641 D66 1.32799 0.00001 0.00000 0.00001 0.00001 1.32800 D67 0.27254 0.00001 0.00000 0.00001 0.00001 0.27255 D68 -2.86623 0.00001 0.00000 0.00001 0.00001 -2.86622 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D71 3.09562 0.00000 0.00000 0.00000 0.00000 3.09562 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84564 0.00000 0.00000 0.00000 0.00000 2.84564 D74 -0.29544 0.00001 0.00000 0.00000 0.00000 -0.29543 D75 -0.31087 0.00001 0.00000 0.00001 0.00001 -0.31087 D76 2.83124 0.00001 0.00000 0.00001 0.00001 2.83124 D77 3.12842 0.00000 0.00000 0.00000 0.00000 3.12842 D78 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D79 -0.01369 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D81 -3.13181 -0.00000 0.00000 -0.00000 -0.00000 -3.13181 D82 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00339 D83 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11072 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13725 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13912 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09778 -0.00000 0.00000 -0.00000 -0.00000 -3.09778 D102 0.02906 -0.00000 0.00000 -0.00000 -0.00000 0.02906 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D105 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03510 D106 3.09489 0.00000 0.00000 0.00000 0.00000 3.09490 D107 -3.13099 -0.00000 0.00000 -0.00000 -0.00000 -3.13099 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00227 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00991 0.00000 0.00000 0.00000 0.00000 -0.00990 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.006805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997521 7.963864 6.677046 2 9 0 -2.064194 10.763237 2.811341 3 9 0 2.429727 9.544663 0.020299 4 8 0 1.047330 8.400282 4.456686 5 7 0 1.087645 11.117316 5.117241 6 7 0 2.049975 10.816791 6.013101 7 7 0 2.793992 12.357985 4.529085 8 7 0 -0.522598 7.364679 6.468671 9 7 0 3.816008 4.329184 11.958092 10 6 0 3.046908 11.588798 5.619152 11 6 0 1.552428 12.026599 4.237139 12 6 0 -0.157150 10.397028 5.118625 13 6 0 -0.093905 9.162268 4.175722 14 6 0 -1.385932 8.298908 4.349932 15 6 0 -1.353192 7.072590 3.430894 16 6 0 -1.511569 7.858398 5.779799 17 6 0 -2.202552 7.297360 8.044677 18 6 0 -0.885046 7.047889 7.757326 19 6 0 3.018361 4.797890 11.243888 20 6 0 0.116079 6.480710 8.667195 21 6 0 -0.084799 6.467144 10.054622 22 6 0 0.861662 5.914399 10.902569 23 6 0 2.039079 5.368838 10.371665 24 6 0 2.255147 5.388270 8.987373 25 6 0 1.300137 5.940101 8.147045 26 6 0 0.035794 9.647452 2.740971 27 6 0 1.181036 9.353178 2.001871 28 6 0 1.318399 9.841945 0.710088 29 6 0 0.345012 10.629986 0.110757 30 6 0 -0.802649 10.931243 0.838150 31 6 0 -0.936786 10.439338 2.127181 32 1 0 3.991913 11.601751 6.144154 33 1 0 0.956909 12.408647 3.419901 34 1 0 0.910640 8.008620 5.338900 35 1 0 -2.250705 8.920341 4.099841 36 1 0 -2.740664 7.102523 8.961523 37 1 0 -0.979709 6.912840 10.478591 38 1 0 0.705135 5.908926 11.976517 39 1 0 3.169944 4.968389 8.581430 40 1 0 1.459386 5.952795 7.074088 41 1 0 1.963978 8.753754 2.449713 42 1 0 0.489668 10.996638 -0.899760 43 1 0 -1.595986 11.542514 0.420663 44 1 0 -0.967357 11.065693 4.822346 45 1 0 -0.325822 10.072408 6.147172 46 1 0 -0.459669 6.479586 3.636953 47 1 0 -2.236274 6.447075 3.586922 48 1 0 -1.327572 7.382181 2.382799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863256 0.000000 3 F 8.733053 5.428643 0.000000 4 O 4.634790 4.239375 4.785620 0.000000 5 N 5.391274 3.921305 5.500295 2.796468 0.000000 6 N 5.835857 5.213494 6.138094 3.044214 1.348688 7 N 7.580478 5.394055 5.326971 4.326601 2.190161 8 N 2.554933 5.225206 7.419573 2.754131 4.301341 9 N 9.355455 12.634749 13.100912 8.972765 10.015985 10 C 7.127020 5.889713 5.992208 3.939070 2.076758 11 C 6.569703 4.087656 4.971056 3.667901 1.348109 12 C 4.051749 3.015706 5.780258 2.424032 1.438170 13 C 4.015442 2.882131 4.876729 1.400708 2.470776 14 C 2.850426 2.983324 5.903972 2.437712 3.827633 15 C 3.746423 3.809232 5.661606 2.928741 5.016100 16 C 1.739031 4.189896 7.179773 2.931251 4.220835 17 C 1.716572 6.278475 9.534098 4.965063 5.829866 18 C 2.543338 6.297378 8.779703 4.056756 5.236583 19 C 8.189644 11.511976 12.200299 7.932736 9.011028 20 C 3.981826 7.575265 9.460950 4.720208 5.919816 21 C 4.704481 8.650985 10.792664 6.029563 6.883056 22 C 6.078540 9.876226 11.578490 6.911114 7.784050 23 C 6.764001 10.153565 11.168746 6.720133 7.845967 24 C 6.289818 9.256908 9.885064 5.572985 7.011629 25 C 4.972563 7.940473 8.961743 4.442426 6.002368 26 C 5.246728 2.379049 3.625401 2.349962 2.985557 27 C 6.422444 3.629741 2.350005 2.636665 3.581402 28 C 7.599930 4.087295 1.341355 4.023539 4.593781 29 C 7.835616 3.621489 2.352051 4.934768 5.084671 30 C 6.907641 2.348021 3.611058 4.787692 4.681715 31 C 5.574574 1.357952 4.070971 3.677100 3.674022 32 H 7.897492 6.963274 6.646325 4.665568 3.118333 33 H 6.782522 3.493534 4.682829 4.141267 2.136724 34 H 4.131145 4.777668 5.740607 0.974877 3.121612 35 H 2.848608 2.256387 6.240103 3.357802 4.123879 36 H 2.454938 7.189101 10.613316 6.027158 6.749298 37 H 4.430345 8.648028 11.310465 6.525696 7.120087 38 H 6.783570 10.734709 12.615227 7.929175 8.621097 39 H 7.115980 9.709294 9.735665 5.770346 7.358389 40 H 4.905718 7.329870 7.974899 3.607046 5.535316 41 H 6.565877 4.516079 2.597019 2.234531 3.670163 42 H 8.875032 4.510982 2.592020 5.978592 6.047846 43 H 7.342572 2.557701 4.511991 5.757623 5.425912 44 H 4.145217 2.310557 6.075637 3.361114 2.076695 45 H 3.444518 3.824519 6.738704 2.745778 2.037272 46 H 4.229177 4.648204 5.551890 2.575283 5.108227 47 H 3.525481 4.388666 6.639835 3.918362 5.933082 48 H 4.644097 3.486804 4.937107 3.313261 5.221272 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329290 6.300386 0.000000 9 N 8.975012 10.986187 7.627023 0.000000 10 C 1.321010 1.357889 5.595198 9.668282 0.000000 11 C 2.205727 1.317774 5.569467 11.134950 2.082091 12 C 2.418200 3.591956 3.339359 9.969104 3.454972 13 C 3.272557 4.321738 2.944948 9.960492 4.223298 14 C 4.572890 5.829234 2.471272 10.035088 5.664307 15 C 5.680526 6.807389 3.162798 10.342148 6.674241 16 C 4.635851 6.352040 1.302447 8.888743 5.892488 17 C 5.881979 7.933143 2.304467 7.768395 7.201142 18 C 5.085399 7.221771 1.375629 6.865690 6.375885 19 C 8.032812 10.114048 6.475299 1.168766 8.817874 20 C 5.439279 7.670562 2.454142 5.398940 6.631205 21 C 6.309563 8.574439 3.722403 4.838426 7.464069 22 C 7.025128 9.266876 4.866101 3.514996 8.055346 23 C 6.976918 9.140777 5.077296 2.599059 7.892401 24 C 6.193321 8.291176 4.238622 3.518967 7.100587 25 C 5.375693 7.517345 2.858098 4.842390 6.430337 26 C 4.016356 4.260515 4.406655 11.292888 4.595603 27 C 4.357429 4.244679 5.177722 11.459055 4.643727 28 C 5.441275 4.805472 6.533559 12.772869 5.489822 29 C 6.146500 5.339017 7.199865 13.860277 6.209830 30 C 5.910218 5.347375 6.670951 13.732163 6.173286 31 C 4.915647 4.834154 5.336068 12.512788 5.420788 32 H 2.098681 2.148337 6.199912 9.312521 1.081124 33 H 3.233185 2.146562 6.076640 12.097640 3.142762 34 H 3.104586 4.808304 1.935256 8.111296 4.178500 35 H 5.074734 6.119690 3.319306 10.937817 6.123208 36 H 6.740860 8.826030 3.347066 7.724040 8.049478 37 H 6.660361 8.904327 4.061104 5.644742 7.854449 38 H 7.839519 10.070647 5.827771 3.489048 8.840868 39 H 6.484940 8.436170 4.882707 3.496831 7.253967 40 H 5.013277 7.020304 2.507630 5.660678 6.033374 41 H 4.118404 4.243017 4.925913 10.649700 4.388116 42 H 7.089044 6.052729 8.277052 14.860816 7.027542 43 H 6.715286 6.067621 7.428652 14.643568 6.970144 44 H 3.253328 3.987952 4.075010 10.916960 4.125878 45 H 2.493289 4.192291 2.733840 9.160032 3.735445 46 H 5.545786 6.777741 2.967487 9.599323 6.506093 47 H 6.584276 7.818573 3.476084 10.544765 7.647175 48 H 6.031870 6.808263 4.164449 11.289971 6.877913 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304327 1.554894 0.000000 14 C 4.747880 2.550079 1.563673 0.000000 15 C 5.799557 3.915461 2.550946 1.532826 0.000000 16 C 5.398312 2.952329 2.506573 1.501450 2.481920 17 C 7.138832 4.727938 4.784672 3.914218 4.696693 18 C 6.566624 4.325426 4.233720 3.664187 4.351756 19 C 10.173383 8.885554 8.870905 8.898402 9.237295 20 C 7.241918 5.291932 5.235281 4.919414 5.470642 21 C 8.211648 6.309778 6.467244 6.131215 6.771201 22 C 9.069956 7.388230 7.530752 7.326296 7.878636 23 C 9.066146 7.596088 7.571621 7.521787 7.911041 24 C 8.193042 6.773038 6.550808 6.575342 6.836044 25 C 7.238541 5.582044 5.300672 5.215075 5.528541 26 C 3.193593 2.500466 1.520111 2.535475 3.005860 27 C 3.504502 3.548875 2.527360 3.635134 3.696688 28 C 4.155427 4.681939 3.803575 4.789868 4.712697 29 C 4.520554 5.038370 4.344052 5.138161 5.153860 30 C 4.277770 4.361711 3.843304 4.427417 4.681306 31 C 3.628706 3.091660 2.556927 3.118300 3.634288 32 H 3.125426 4.440472 5.149729 6.561191 7.513004 33 H 1.080963 2.858916 3.494918 4.821185 5.814653 34 H 4.215439 2.625489 1.921717 2.517254 3.105088 35 H 4.912383 2.757081 2.171652 1.093872 2.160371 36 H 8.062069 5.682972 5.843951 4.953121 5.702089 37 H 8.456829 6.445573 6.750609 6.296559 7.059393 38 H 9.901606 8.241194 8.489705 8.261318 8.866707 39 H 8.444380 7.247806 6.903014 7.053648 7.170387 40 H 6.704329 5.117444 4.594993 4.584879 4.736814 41 H 3.751770 3.784524 2.716777 3.878095 3.846121 42 H 5.345840 6.082669 5.428259 6.193133 6.127712 43 H 4.971151 5.045120 4.692791 5.099437 5.394503 44 H 2.759551 1.091480 2.191818 2.837866 4.246160 45 H 3.315857 1.091667 2.183748 2.738468 4.175232 46 H 5.931113 4.199193 2.760586 2.162460 1.092016 47 H 6.775554 4.719216 3.508376 2.175902 1.093365 48 H 5.770926 4.236028 2.811621 2.171038 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.227122 1.371361 0.000000 19 C 7.729376 6.613640 5.696946 0.000000 20 C 3.589473 2.535842 1.466902 4.230186 0.000000 21 C 4.716501 3.035460 2.501046 3.718920 1.401960 22 C 5.971108 4.412429 3.772047 2.452436 2.423531 23 C 6.315873 5.208215 4.266672 1.430296 2.799895 24 C 5.529757 4.940079 3.758744 2.454161 2.423129 25 C 4.146012 3.757853 2.480746 3.721206 1.401716 26 C 3.850912 6.217912 5.724465 10.232965 6.719734 27 C 4.874138 7.224303 6.535160 10.466198 7.335649 28 C 6.135564 8.524565 7.894649 11.802258 8.721182 29 C 6.577737 8.974607 8.533140 12.849387 9.512178 30 C 5.862153 8.191390 7.934874 12.668762 9.052361 31 C 4.509240 6.818427 6.572909 11.427313 7.716932 32 H 6.665866 7.778892 6.864744 8.558482 6.900209 33 H 5.689224 7.582612 7.137491 11.108014 7.961251 34 H 2.466588 4.185580 3.161688 7.044158 3.747450 35 H 2.120448 4.265925 4.329930 9.787495 5.693345 36 H 3.493621 1.080802 2.212780 6.609606 2.938411 37 H 4.822406 2.750843 2.726258 4.587293 2.160704 38 H 6.863930 5.083479 4.650536 2.668737 3.409625 39 H 6.173967 5.880130 4.631027 2.672215 3.408895 40 H 3.759400 4.019912 2.676267 4.599069 2.149688 41 H 4.895974 7.126337 6.260804 9.700418 6.873030 42 H 7.646568 10.046674 9.613927 13.866757 10.585830 43 H 6.503858 8.747277 8.633291 13.561871 9.826409 44 H 3.391109 5.109741 4.976307 9.818732 6.081016 45 H 2.538267 3.850135 3.471750 8.061056 4.409772 46 H 2.756702 4.809826 4.181075 8.531721 5.063084 47 H 2.706610 4.538249 4.424824 9.431868 5.598559 48 H 3.435148 5.729716 5.403065 10.202185 6.510791 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788967 2.426229 1.401188 0.000000 25 C 2.415507 2.790310 2.412739 1.386619 0.000000 26 C 7.976115 9.012737 8.974808 7.879321 6.675976 27 C 8.647447 9.547231 9.309385 8.103792 7.030394 28 C 10.033871 10.932561 10.671182 9.445959 8.398395 29 C 10.788626 11.788422 11.654861 10.484203 9.353567 30 C 10.265810 11.367990 11.397530 10.319133 9.096877 31 C 8.907779 10.035782 10.126068 9.097470 7.841283 32 H 7.633841 8.049034 7.780399 7.050361 6.581148 33 H 8.966947 9.908312 9.952739 9.053610 8.019089 34 H 5.060146 5.944962 5.794009 4.688847 3.509438 35 H 6.794758 8.062234 8.387562 7.527695 6.153875 36 H 2.941461 4.260992 5.276373 5.281804 4.282835 37 H 1.085937 2.137122 3.392412 3.874576 3.402944 38 H 2.151577 1.085309 2.155609 3.407140 3.875546 39 H 3.874263 3.407461 2.155031 1.085331 2.151533 40 H 3.395975 3.875050 3.398685 2.147692 1.084785 41 H 8.201264 8.984866 8.615139 7.358822 6.388813 42 H 11.867806 12.855446 12.693220 11.503308 10.395678 43 H 10.993464 12.148500 12.261746 11.229179 9.973542 44 H 7.021558 8.176200 8.502220 7.743714 6.516659 45 H 5.322048 6.427516 6.750013 6.055518 4.870237 46 H 6.428621 7.406384 7.268690 6.098212 4.871231 47 H 6.816186 7.962389 8.091599 7.103436 5.792923 48 H 7.825512 8.918161 8.899992 7.773798 6.496998 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572416 5.487770 6.306637 7.116607 7.182694 33 H 2.988912 3.375934 3.749896 3.806375 3.456039 34 H 3.193801 3.607868 4.995323 5.875796 5.633280 35 H 2.757407 4.045450 5.007822 5.057017 4.096245 36 H 7.271908 8.299514 9.595134 10.015011 9.187175 37 H 8.269227 9.081786 10.453927 11.093423 10.445909 38 H 9.985986 10.563282 11.948939 12.775538 12.310983 39 H 8.113415 8.153081 9.441281 10.572901 10.549669 40 H 5.869669 6.112894 7.459615 8.462029 8.293894 41 H 2.145093 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711059 3.937433 4.861369 4.910318 3.989865 45 H 3.451602 4.468941 5.684932 6.099116 5.399136 46 H 3.329211 3.690926 4.799325 5.505215 5.269553 47 H 4.015014 4.757712 5.695350 6.020258 5.451494 48 H 2.668053 3.212950 3.981151 4.302087 3.906063 31 32 33 34 35 31 C 0.000000 32 H 6.463695 0.000000 33 H 3.022480 4.157389 0.000000 34 H 4.431311 4.801383 4.800515 0.000000 35 H 2.815159 7.095030 4.787419 3.515765 0.000000 36 H 7.816428 8.573693 8.516841 5.222684 5.213489 37 H 9.065543 8.092605 9.153113 5.584852 6.806904 38 H 10.964942 8.787925 10.748276 6.964834 8.935750 39 H 9.404991 7.114594 9.321821 4.986127 8.067590 40 H 7.095252 6.260126 7.435294 2.745618 5.605110 41 H 3.370408 5.086503 3.913272 3.164198 4.529263 42 H 3.392304 7.889779 4.568540 6.930105 6.067674 43 H 2.136292 7.999155 4.032727 6.554437 4.565173 44 H 2.767160 5.160319 2.733711 3.624831 2.602216 45 H 4.082676 4.580582 3.813321 2.537985 3.037103 46 H 4.264585 7.234585 6.099801 2.666892 3.062575 47 H 4.444960 8.479412 6.764958 3.925674 2.525934 48 H 3.092614 7.762054 5.617810 3.760392 2.483213 36 37 38 39 40 36 H 0.000000 37 H 2.332046 0.000000 38 H 4.731638 2.467859 0.000000 39 H 6.295577 4.959812 4.299594 0.000000 40 H 4.746020 4.296686 4.960305 2.483373 0.000000 41 H 8.201457 8.747408 10.021863 7.306251 5.429994 42 H 11.083505 12.177986 13.846651 11.550612 9.484881 43 H 9.693818 11.089436 13.060254 11.512225 9.211315 44 H 5.998677 7.017082 8.976171 8.271946 6.091072 45 H 4.751027 5.401077 7.237315 6.648083 4.584470 46 H 5.825979 6.875039 8.439831 6.317093 3.971673 47 H 5.437863 7.020755 8.906559 7.507251 5.105149 48 H 6.734585 8.116842 9.916743 8.029761 5.640786 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423480 5.905099 4.471840 0.000000 45 H 4.544583 7.153913 6.047101 1.775766 0.000000 46 H 3.529227 6.471998 6.104832 4.763957 4.384916 47 H 4.925051 6.946913 6.033130 4.946519 4.831951 48 H 3.566509 5.209785 4.607645 4.432765 4.734060 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343039 0.0740064 0.0660878 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0268678941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9725015573 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245583 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002814 -0.000014680 0.000003054 2 9 -0.000001099 -0.000001711 0.000000311 3 9 -0.000000671 0.000001344 0.000001812 4 8 -0.000003770 -0.000009021 -0.000000675 5 7 -0.000006830 0.000007717 0.000005609 6 7 0.000001271 -0.000003717 -0.000001400 7 7 -0.000002655 -0.000000512 0.000000423 8 7 0.000002011 -0.000001052 -0.000000502 9 7 -0.009855335 0.005790236 -0.008822028 10 6 -0.000000288 0.000000359 0.000001194 11 6 0.000000756 -0.000000043 -0.000001699 12 6 -0.000000191 -0.000004500 -0.000000241 13 6 0.000003121 -0.000005482 -0.000001845 14 6 -0.000000781 -0.000006601 -0.000004953 15 6 -0.000005361 -0.000002185 0.000000412 16 6 0.000008962 0.000003815 0.000001675 17 6 -0.000005330 0.000010169 0.000003508 18 6 0.000010730 -0.000008476 -0.000000715 19 6 0.009589172 -0.005633378 0.008586010 20 6 -0.000025956 0.000015155 -0.000022900 21 6 0.000017535 -0.000023314 0.000041070 22 6 -0.000128103 0.000060995 0.000057511 23 6 0.000314189 -0.000184965 0.000282929 24 6 0.000024168 0.000002344 -0.000151490 25 6 0.000045005 -0.000011480 0.000015520 26 6 0.000006225 0.000012915 0.000004378 27 6 -0.000002997 -0.000007544 -0.000002405 28 6 0.000002629 0.000000170 -0.000000729 29 6 -0.000000138 -0.000000243 -0.000000005 30 6 0.000000407 -0.000000593 -0.000000390 31 6 0.000001892 0.000001616 0.000000160 32 1 -0.000001323 0.000001303 0.000001346 33 1 -0.000001454 0.000002157 0.000001735 34 1 0.000005138 0.000009030 -0.000000242 35 1 0.000004187 0.000005710 0.000000247 36 1 -0.000001549 0.000000045 0.000000069 37 1 0.000001993 -0.000004819 0.000003595 38 1 0.000001551 -0.000001992 -0.000005270 39 1 -0.000003461 0.000002433 0.000004362 40 1 0.000004071 -0.000003230 0.000001927 41 1 0.000001432 0.000001804 0.000000496 42 1 0.000000971 0.000000737 0.000000392 43 1 0.000000530 0.000000034 -0.000000114 44 1 -0.000001303 -0.000001795 -0.000001680 45 1 0.000000020 0.000002299 0.000001065 46 1 0.000000710 -0.000000602 0.000000075 47 1 0.000000621 -0.000000479 -0.000001984 48 1 0.000002115 0.000000027 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855335 RMS 0.001679446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438804 RMS 0.000895857 Search for a local minimum. Step number 121 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313903 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86068 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91284 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89902 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 0.00000 0.00000 0.00001 0.00001 1.91478 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91564 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08020 -0.00001 0.00000 -0.00003 -0.00003 2.08017 A54 2.09100 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09783 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13988 -0.00000 0.00000 -0.00001 -0.00001 -3.13989 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10427 -0.00000 0.00000 -0.00000 -0.00000 -3.10427 D5 1.19103 -0.00001 0.00000 -0.00002 -0.00002 1.19102 D6 -0.92702 -0.00001 0.00000 -0.00002 -0.00002 -0.92705 D7 -3.03056 -0.00000 0.00000 -0.00002 -0.00002 -3.03058 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01228 D9 3.04829 -0.00000 0.00000 -0.00001 -0.00001 3.04829 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03847 0.00000 0.00000 0.00001 0.00001 -3.03847 D13 0.10599 0.00000 0.00000 0.00001 0.00001 0.10600 D14 -1.58811 0.00000 0.00000 0.00001 0.00001 -1.58810 D15 2.55487 0.00000 0.00000 0.00001 0.00001 2.55488 D16 0.50261 0.00000 0.00000 0.00001 0.00001 0.50263 D17 1.42448 0.00000 0.00000 0.00000 0.00000 1.42448 D18 -0.71573 0.00000 0.00000 0.00000 0.00000 -0.71573 D19 -2.76798 0.00000 0.00000 0.00000 0.00000 -2.76798 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12783 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01043 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13192 0.00000 0.00000 0.00001 0.00001 3.13192 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 0.88138 0.00000 0.00000 0.00000 0.00000 0.88139 D31 3.00782 0.00000 0.00000 0.00001 0.00001 3.00783 D32 -1.16137 -0.00000 0.00000 -0.00000 -0.00000 -1.16137 D33 3.01132 0.00000 0.00000 0.00000 0.00000 3.01132 D34 -1.14542 0.00000 0.00000 0.00001 0.00001 -1.14542 D35 0.96857 0.00000 0.00000 0.00000 0.00000 0.96857 D36 -1.17272 0.00000 0.00000 0.00000 0.00000 -1.17272 D37 0.95371 0.00000 0.00000 0.00001 0.00001 0.95372 D38 3.06771 0.00000 0.00000 0.00000 0.00000 3.06771 D39 -1.02030 0.00000 0.00000 0.00001 0.00001 -1.02030 D40 1.09909 0.00000 0.00000 0.00000 0.00000 1.09909 D41 -3.11882 0.00000 0.00000 0.00001 0.00001 -3.11881 D42 3.14092 0.00000 0.00000 0.00001 0.00001 3.14092 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04240 0.00000 0.00000 0.00001 0.00001 1.04241 D45 1.04593 0.00000 0.00000 0.00000 0.00000 1.04593 D46 -3.11787 0.00000 0.00000 0.00000 0.00000 -3.11787 D47 -1.05259 0.00000 0.00000 0.00000 0.00000 -1.05258 D48 -0.04937 0.00000 0.00000 0.00002 0.00002 -0.04936 D49 3.13920 0.00000 0.00000 0.00001 0.00001 3.13920 D50 2.02677 0.00000 0.00000 0.00002 0.00002 2.02679 D51 -1.06784 0.00000 0.00000 0.00001 0.00001 -1.06784 D52 -2.15197 0.00000 0.00000 0.00001 0.00001 -2.15196 D53 1.03660 0.00000 0.00000 0.00000 0.00000 1.03660 D54 0.99800 0.00000 0.00000 0.00001 0.00001 0.99800 D55 3.09724 0.00000 0.00000 0.00001 0.00001 3.09725 D56 -1.08700 0.00000 0.00000 0.00001 0.00001 -1.08699 D57 -1.12088 -0.00000 0.00000 -0.00000 -0.00000 -1.12089 D58 0.97836 -0.00000 0.00000 -0.00000 -0.00000 0.97836 D59 3.07731 -0.00000 0.00000 -0.00000 -0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 0.00000 0.00000 0.00000 0.00000 -1.10019 D62 0.99875 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33510 0.00001 0.00000 0.00003 0.00003 2.33514 D64 -0.80366 0.00001 0.00000 0.00002 0.00002 -0.80364 D65 -1.81641 0.00001 0.00000 0.00004 0.00004 -1.81638 D66 1.32800 0.00001 0.00000 0.00003 0.00003 1.32803 D67 0.27255 0.00001 0.00000 0.00003 0.00003 0.27259 D68 -2.86622 0.00001 0.00000 0.00002 0.00002 -2.86619 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D71 3.09562 0.00000 0.00000 0.00000 0.00000 3.09562 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84564 0.00001 0.00000 0.00004 0.00004 2.84568 D74 -0.29543 0.00001 0.00000 0.00004 0.00004 -0.29539 D75 -0.31087 0.00001 0.00000 0.00004 0.00004 -0.31083 D76 2.83124 0.00001 0.00000 0.00004 0.00004 2.83129 D77 3.12842 0.00000 0.00000 0.00000 0.00000 3.12843 D78 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03719 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D81 -3.13181 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D82 0.00339 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11072 -0.00000 0.00000 -0.00000 -0.00000 -3.11073 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13725 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D101 -3.09778 -0.00000 0.00000 -0.00001 -0.00001 -3.09779 D102 0.02906 -0.00000 0.00000 -0.00001 -0.00001 0.02905 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12603 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03510 0.00000 0.00000 0.00000 0.00000 -0.03509 D106 3.09490 0.00000 0.00000 0.00001 0.00001 3.09490 D107 -3.13099 -0.00000 0.00000 -0.00001 -0.00001 -3.13100 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00227 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00990 0.00000 0.00000 0.00000 0.00000 -0.00990 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033011 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.139624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996986 7.963365 6.677642 2 9 0 -2.064102 10.762884 2.811965 3 9 0 2.429589 9.544570 0.020446 4 8 0 1.047709 8.400091 4.456973 5 7 0 1.087918 11.117117 5.117557 6 7 0 2.050351 10.816621 6.013318 7 7 0 2.794140 12.357885 4.529260 8 7 0 -0.522023 7.364382 6.469105 9 7 0 3.798540 4.340070 11.941604 10 6 0 3.047205 11.588689 5.619288 11 6 0 1.552567 12.026442 4.237426 12 6 0 -0.156831 10.396757 5.119046 13 6 0 -0.093600 9.162012 4.176121 14 6 0 -1.385565 8.298574 4.350433 15 6 0 -1.352832 7.072266 3.431381 16 6 0 -1.511068 7.858034 5.780303 17 6 0 -2.201902 7.296908 8.045212 18 6 0 -0.884387 7.047546 7.757769 19 6 0 3.018880 4.798116 11.243614 20 6 0 0.116811 6.480446 8.667554 21 6 0 -0.084069 6.466823 10.055055 22 6 0 0.862380 5.914195 10.902966 23 6 0 2.039991 5.368712 10.371888 24 6 0 2.256055 5.388215 8.987392 25 6 0 1.300947 5.939970 8.147249 26 6 0 0.035938 9.647218 2.741364 27 6 0 1.181118 9.353005 2.002144 28 6 0 1.318322 9.841789 0.710351 29 6 0 0.344831 10.629785 0.111127 30 6 0 -0.802770 10.930977 0.838641 31 6 0 -0.936747 10.439055 2.127682 32 1 0 3.992260 11.601682 6.144198 33 1 0 0.956950 12.408478 3.420255 34 1 0 0.911133 8.008426 5.339194 35 1 0 -2.250392 8.919965 4.100420 36 1 0 -2.739950 7.102016 8.962086 37 1 0 -0.979018 6.912410 10.479044 38 1 0 0.705884 5.908664 11.976909 39 1 0 3.170866 4.968456 8.581380 40 1 0 1.460111 5.952744 7.074283 41 1 0 1.964139 8.753619 2.449899 42 1 0 0.489362 10.996452 -0.899402 43 1 0 -1.596183 11.542209 0.421241 44 1 0 -0.967106 11.065377 4.822851 45 1 0 -0.325387 10.072116 6.147606 46 1 0 -0.459261 6.479308 3.637361 47 1 0 -2.235867 6.446701 3.587470 48 1 0 -1.327312 7.381872 2.383289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863232 0.000000 3 F 8.733052 5.428640 0.000000 4 O 4.634831 4.239364 4.785624 0.000000 5 N 5.391332 3.921284 5.500321 2.796465 0.000000 6 N 5.835924 5.213471 6.138115 3.044195 1.348690 7 N 7.580533 5.394038 5.327011 4.326589 2.190157 8 N 2.554939 5.225179 7.419599 2.754166 4.301351 9 N 9.328276 12.608466 13.079559 8.948215 9.992170 10 C 7.127084 5.889693 5.992238 3.939051 2.076757 11 C 6.569755 4.087642 4.971095 3.667902 1.348110 12 C 4.051802 3.015685 5.780270 2.424032 1.438166 13 C 4.015472 2.882116 4.876728 1.400709 2.470773 14 C 2.850429 2.983306 5.903956 2.437720 3.827634 15 C 3.746400 3.809230 5.661579 2.928746 5.016101 16 C 1.739041 4.189872 7.179773 2.931274 4.220851 17 C 1.716558 6.278443 9.534127 4.965123 5.829930 18 C 2.543320 6.297336 8.779735 4.056800 5.236613 19 C 8.188867 11.511206 12.199819 7.932102 9.010381 20 C 3.981775 7.575195 9.460987 4.720234 5.919819 21 C 4.704428 8.650955 10.792793 6.029674 6.883145 22 C 6.078419 9.876152 11.578645 6.911213 7.784101 23 C 6.763934 10.153477 11.168792 6.720127 7.845929 24 C 6.289737 9.256712 9.884914 5.572809 7.011454 25 C 4.972534 7.940359 8.961691 4.442349 6.002272 26 C 5.246739 2.379047 3.625396 2.349961 2.985559 27 C 6.422456 3.629742 2.350001 2.636670 3.581421 28 C 7.599929 4.087297 1.341351 4.023543 4.593802 29 C 7.835602 3.621492 2.352049 4.934769 5.084684 30 C 6.907621 2.348025 3.611055 4.787690 4.681717 31 C 5.574564 1.357954 4.070966 3.677096 3.674015 32 H 7.897561 6.963253 6.646352 4.665544 3.118333 33 H 6.782566 3.493530 4.682877 4.141278 2.136726 34 H 4.131206 4.777651 5.740604 0.974869 3.121592 35 H 2.848606 2.256362 6.240076 3.357807 4.123877 36 H 2.454929 7.189069 10.613347 6.027222 6.749372 37 H 4.430277 8.647985 11.310576 6.525807 7.120205 38 H 6.783456 10.734638 12.615387 7.929281 8.621174 39 H 7.115905 9.709090 9.735497 5.770152 7.358177 40 H 4.905674 7.329725 7.974818 3.606923 5.535165 41 H 6.565902 4.516078 2.597016 2.234540 3.670189 42 H 8.875012 4.510985 2.592019 5.978595 6.047861 43 H 7.342542 2.557706 4.511988 5.757621 5.425908 44 H 4.145255 2.310534 6.075647 3.361115 2.076693 45 H 3.444592 3.824498 6.738716 2.745779 2.037267 46 H 4.229159 4.648206 5.551879 2.575292 5.108230 47 H 3.525441 4.388661 6.639800 3.918372 5.933086 48 H 4.644073 3.486813 4.937064 3.313255 5.221265 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329296 6.300397 0.000000 9 N 8.952455 10.965264 7.600130 0.000000 10 C 1.321010 1.357890 5.595208 9.647728 0.000000 11 C 2.205731 1.317772 5.569481 11.112114 2.082093 12 C 2.418194 3.591949 3.339360 9.943627 3.454966 13 C 3.272544 4.321729 2.944961 9.934918 4.223286 14 C 4.572884 5.829229 2.471274 10.008526 5.664301 15 C 5.680515 6.807384 3.162807 10.316271 6.674230 16 C 4.635864 6.352053 1.302441 8.861695 5.892501 17 C 5.882060 7.933211 2.304487 7.741452 7.201224 18 C 5.085442 7.221809 1.375626 6.838472 6.375931 19 C 8.032213 10.113514 6.474538 1.142307 8.817354 20 C 5.439298 7.670584 2.454105 5.371754 6.631235 21 C 6.309685 8.574561 3.722426 4.812151 7.464209 22 C 7.025220 9.266982 4.866081 3.489652 8.055470 23 C 6.976886 9.140764 5.077236 2.571889 7.892388 24 C 6.193143 8.291005 4.238481 3.493600 7.100417 25 C 5.375592 7.517253 2.858029 4.816096 6.430243 26 C 4.016348 4.260513 4.406667 11.267982 4.595595 27 C 4.357437 4.244697 5.177746 11.435615 4.643737 28 C 5.441290 4.805502 6.533580 12.749959 5.489842 29 C 6.146509 5.339040 7.199874 13.836503 6.209845 30 C 5.910217 5.347383 6.670948 13.707221 6.173288 31 C 4.915637 4.834150 5.336063 12.487339 5.420780 32 H 2.098681 2.148339 6.199922 9.294001 1.081124 33 H 3.233190 2.146560 6.076657 12.074239 3.142765 34 H 3.104549 4.808274 1.935311 8.086147 4.178462 35 H 5.074729 6.119681 3.319302 10.910966 6.123201 36 H 6.740957 8.826112 3.347087 7.697904 8.049577 37 H 6.660529 8.904484 4.061124 5.619704 7.854634 38 H 7.839645 10.070785 5.827758 3.467889 8.841029 39 H 6.484715 8.435949 4.882580 3.475623 7.253741 40 H 5.013115 7.020156 2.507552 5.635582 6.033220 41 H 4.118419 4.243039 4.925951 10.627178 4.388130 42 H 7.089057 6.052758 8.277061 14.837437 7.027563 43 H 6.715283 6.067626 7.428642 14.618229 6.970144 44 H 3.253327 3.987950 4.074999 10.891179 4.125877 45 H 2.493281 4.192281 2.733835 9.134197 3.735437 46 H 5.545774 6.777740 2.967502 9.574219 6.506083 47 H 6.584270 7.818570 3.476093 10.518723 7.647168 48 H 6.031851 6.808249 4.164456 11.264471 6.877892 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304328 1.554895 0.000000 14 C 4.747883 2.550083 1.563677 0.000000 15 C 5.799562 3.915466 2.550950 1.532827 0.000000 16 C 5.398329 2.952343 2.506586 1.501451 2.481916 17 C 7.138891 4.727984 4.784707 3.914222 4.696682 18 C 6.566655 4.325438 4.233735 3.664177 4.351746 19 C 10.172779 8.884833 8.870207 8.897656 9.236591 20 C 7.241927 5.291907 5.235269 4.919376 5.470614 21 C 8.211745 6.309823 6.467302 6.131225 6.771217 22 C 9.070025 7.388227 7.530781 7.326269 7.878635 23 C 9.066122 7.596026 7.571582 7.521731 7.911004 24 C 8.192870 6.772859 6.550630 6.575179 6.835888 25 C 7.238450 5.581942 5.300582 5.214995 5.528477 26 C 3.193599 2.500468 1.520110 2.535471 3.005858 27 C 3.504529 3.548888 2.527363 3.635127 3.696674 28 C 4.155459 4.681950 3.803575 4.789855 4.712677 29 C 4.520578 5.038375 4.344049 5.138144 5.153842 30 C 4.277780 4.361708 3.843297 4.427401 4.681294 31 C 3.628706 3.091653 2.556920 3.118288 3.634284 32 H 3.125428 4.440466 5.149715 6.561183 7.512989 33 H 1.080963 2.858920 3.494929 4.821194 5.814669 34 H 4.215422 2.625478 1.921715 2.517271 3.105106 35 H 4.912379 2.757084 2.171652 1.093873 2.160374 36 H 8.062139 5.683026 5.843990 4.953126 5.702077 37 H 8.456952 6.445637 6.750667 6.296555 7.059380 38 H 9.901700 8.241209 8.489743 8.261293 8.866698 39 H 8.444169 7.247605 6.902822 7.053486 7.170241 40 H 6.704186 5.117294 4.594862 4.584774 4.736742 41 H 3.751802 3.784543 2.716784 3.878094 3.846108 42 H 5.345867 6.082674 5.428255 6.193114 6.127691 43 H 4.971155 5.045113 4.692784 5.099419 5.394492 44 H 2.759551 1.091481 2.191819 2.837866 4.246164 45 H 3.315854 1.091667 2.183750 2.738478 4.175239 46 H 5.931124 4.199198 2.760593 2.162462 1.092016 47 H 6.775559 4.719223 3.508381 2.175905 1.093365 48 H 5.770924 4.236027 2.811618 2.171035 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227104 1.371369 0.000000 19 C 7.728602 6.612889 5.696186 0.000000 20 C 3.589423 2.535814 1.466870 4.229459 0.000000 21 C 4.716492 3.035413 2.501054 3.718272 1.402033 22 C 5.971051 4.412311 3.771995 2.451971 2.423547 23 C 6.315805 5.208168 4.266624 1.429584 2.799879 24 C 5.529615 4.940061 3.758687 2.453703 2.423144 25 C 4.145941 3.757878 2.480746 3.720565 1.401787 26 C 3.850916 6.217933 5.724475 10.232301 6.719726 27 C 4.874145 7.224337 6.535188 10.465618 7.335669 28 C 6.135564 8.524587 7.894671 11.801702 8.721201 29 C 6.577729 8.974610 8.533144 12.848781 9.512174 30 C 5.862140 8.191379 7.934862 12.668088 9.052334 31 C 4.509230 6.818421 6.572896 11.426609 7.716897 32 H 6.665879 7.778984 6.864798 8.558039 6.900253 33 H 5.689242 7.582660 7.137517 11.107390 7.961253 34 H 2.466627 4.185664 3.161754 7.043498 3.747486 35 H 2.120449 4.265917 4.329911 9.786730 5.693296 36 H 3.493631 1.080804 2.212795 6.608891 2.938398 37 H 4.822390 2.750786 2.726271 4.586720 2.160771 38 H 6.863879 5.083373 4.650500 2.668518 3.409658 39 H 6.173832 5.880120 4.630985 2.672004 3.408928 40 H 3.759311 4.019928 2.676269 4.598505 2.149753 41 H 4.895991 7.126390 6.260852 9.699892 6.873076 42 H 7.646558 10.046674 9.613931 13.866170 10.585828 43 H 6.503840 8.747252 8.633267 13.561171 9.826366 44 H 3.391114 5.109764 4.976299 9.817986 6.080971 45 H 2.538289 3.850195 3.471762 8.060304 4.409737 46 H 2.756698 4.809825 4.181075 8.531058 5.063072 47 H 2.706605 4.538223 4.424806 9.431158 5.598526 48 H 3.435142 5.729703 5.403054 10.201497 6.510764 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789172 2.426605 1.401390 0.000000 25 C 2.415691 2.790517 2.412787 1.386545 0.000000 26 C 7.976177 9.012781 8.974783 7.879143 6.675892 27 C 8.647550 9.547338 9.309397 8.103625 7.030326 28 C 10.033972 10.932671 10.671200 9.445797 8.398330 29 C 10.788694 11.788488 11.654856 10.484031 9.353490 30 C 10.265841 11.368002 11.397494 10.318952 9.096787 31 C 8.907802 10.035778 10.126020 9.097285 7.841188 32 H 7.634006 8.049195 7.780400 7.050201 6.581061 33 H 8.967026 9.908362 9.952712 9.053440 8.019002 34 H 5.060268 5.945061 5.793998 4.688675 3.509364 35 H 6.794744 8.062174 8.387496 7.527537 6.153796 36 H 2.941387 4.260835 5.276335 5.281839 4.282891 37 H 1.085932 2.137029 3.392477 3.874777 3.403108 38 H 2.151531 1.085299 2.155802 3.407508 3.875742 39 H 3.874458 3.407828 2.155227 1.085321 2.151490 40 H 3.396141 3.875253 3.398757 2.147605 1.084782 41 H 8.201402 8.985018 8.615176 7.358666 6.388759 42 H 11.867877 12.855520 12.693222 11.503140 10.395604 43 H 10.993471 12.148483 12.261696 11.228995 9.973447 44 H 7.021568 8.176154 8.502142 7.743535 6.516554 45 H 5.322080 6.427485 6.749932 6.055342 4.870130 46 H 6.428664 7.406423 7.268668 6.098053 4.871171 47 H 6.816179 7.962361 8.091560 7.103303 5.792876 48 H 7.825533 8.918169 8.899958 7.773632 6.496927 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572405 5.487776 6.306653 7.116620 7.182695 33 H 2.988932 3.375974 3.749941 3.806411 3.456060 34 H 3.193795 3.607865 4.995319 5.875790 5.633271 35 H 2.757396 4.045436 5.007799 5.056988 4.096215 36 H 7.271932 8.299550 9.595159 10.015014 9.187163 37 H 8.269280 9.081879 10.454013 11.093473 10.445923 38 H 9.986035 10.563393 11.949053 12.775606 12.310998 39 H 8.113222 8.152896 9.441101 10.572715 10.549476 40 H 5.869548 6.112791 7.459518 8.461921 8.293773 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711063 3.937445 4.861379 4.910322 3.989862 45 H 3.451605 4.468952 5.684942 6.099120 5.399133 46 H 3.329217 3.690923 4.799320 5.505211 5.269553 47 H 4.015010 4.757695 5.695323 6.020229 5.451473 48 H 2.668044 3.212921 3.981117 4.302060 3.906050 31 32 33 34 35 31 C 0.000000 32 H 6.463685 0.000000 33 H 3.022492 4.157391 0.000000 34 H 4.431301 4.801340 4.800509 0.000000 35 H 2.815136 7.095022 4.787420 3.515779 0.000000 36 H 7.816422 8.573806 8.516895 5.222771 5.213483 37 H 9.065553 8.092822 9.153209 5.584978 6.806872 38 H 10.964942 8.788130 10.748346 6.964940 8.935691 39 H 9.404794 7.114368 9.321618 4.985938 8.067432 40 H 7.095123 6.259979 7.435159 2.745494 5.605006 41 H 3.370409 5.086511 3.913313 3.164200 4.529256 42 H 3.392303 7.889798 4.568577 6.930099 6.067641 43 H 2.136292 7.999155 4.032740 6.554427 4.565141 44 H 2.767154 5.160319 2.733713 3.624823 2.602215 45 H 4.082670 4.580574 3.813321 2.537977 3.037115 46 H 4.264589 7.234569 6.099823 2.666911 3.062577 47 H 4.444950 8.479402 6.764971 3.925702 2.525938 48 H 3.092611 7.762028 5.617821 3.760396 2.483213 36 37 38 39 40 36 H 0.000000 37 H 2.331950 0.000000 38 H 4.731492 2.467793 0.000000 39 H 6.295615 4.960003 4.299971 0.000000 40 H 4.746066 4.296825 4.960498 2.483313 0.000000 41 H 8.201514 8.747536 10.022020 7.306073 5.429905 42 H 11.083503 12.178036 13.846727 11.550430 9.484777 43 H 9.693790 11.089424 13.060237 11.512030 9.211190 44 H 5.998706 7.017107 8.976142 8.271747 6.090923 45 H 4.751096 5.401142 7.237308 6.647886 4.584317 46 H 5.825977 6.875052 8.439861 6.316947 3.971611 47 H 5.437834 7.020708 8.906518 7.507137 5.105107 48 H 6.734570 8.116831 9.916742 8.029602 5.640706 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423497 5.905103 4.471832 0.000000 45 H 4.544601 7.153917 6.047094 1.775766 0.000000 46 H 3.529224 6.471993 6.104833 4.763961 4.384920 47 H 4.925037 6.946879 6.033109 4.946523 4.831963 48 H 3.566479 5.209756 4.607638 4.432767 4.734063 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344502 0.0740608 0.0661405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9136367147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8592894419 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000547 0.000219 -0.000331 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156627 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004016 0.000001204 -0.000029990 2 9 0.000001776 0.000000202 -0.000004641 3 9 0.000007202 -0.000000315 -0.000003910 4 8 0.000000793 0.000001315 -0.000014821 5 7 0.000000364 0.000009979 0.000006458 6 7 0.000000084 0.000001119 -0.000006245 7 7 0.000005852 0.000003595 0.000000746 8 7 -0.000005807 0.000011809 0.000003874 9 7 0.035474746 -0.020835712 0.031754460 10 6 -0.000003161 0.000000839 -0.000001129 11 6 -0.000003033 -0.000005535 0.000002586 12 6 -0.000006431 -0.000008230 0.000001625 13 6 -0.000001477 -0.000014688 0.000000547 14 6 0.000000816 -0.000010025 -0.000002338 15 6 -0.000003473 0.000003488 -0.000002786 16 6 -0.000022875 0.000012094 0.000001094 17 6 0.000029924 -0.000002345 -0.000003676 18 6 -0.000042498 0.000004575 -0.000008492 19 6 -0.034518491 0.020278441 -0.030900203 20 6 0.000092969 -0.000048073 0.000084256 21 6 -0.000080782 0.000048901 -0.000153140 22 6 0.000460660 -0.000214349 -0.000206710 23 6 -0.001132446 0.000664220 -0.001017420 24 6 -0.000086784 -0.000007571 0.000546471 25 6 -0.000142383 0.000082239 -0.000051723 26 6 0.000009297 0.000013011 0.000007447 27 6 -0.000004185 -0.000005349 -0.000003901 28 6 -0.000006059 0.000002202 0.000004156 29 6 0.000001788 -0.000000810 -0.000000785 30 6 -0.000000639 -0.000000104 -0.000000057 31 6 -0.000000787 0.000001736 0.000001940 32 1 -0.000001087 0.000001330 0.000001262 33 1 -0.000001588 0.000001456 0.000001921 34 1 -0.000003949 -0.000001750 0.000016321 35 1 0.000004659 0.000004230 0.000000200 36 1 0.000003101 -0.000001348 -0.000003910 37 1 -0.000014099 0.000005737 -0.000014328 38 1 -0.000011505 0.000001756 0.000018145 39 1 0.000014777 -0.000003897 -0.000013677 40 1 -0.000015044 0.000005832 -0.000006596 41 1 0.000000403 0.000001404 0.000002157 42 1 0.000000977 0.000000789 0.000000074 43 1 0.000000344 0.000000081 -0.000000268 44 1 -0.000000571 -0.000001379 -0.000001258 45 1 -0.000001203 -0.000000717 -0.000001171 46 1 0.000000560 -0.000000734 0.000001284 47 1 0.000000897 0.000000957 -0.000000063 48 1 0.000002383 -0.000001607 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035474746 RMS 0.006044941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970595 RMS 0.003224513 Search for a local minimum. Step number 122 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313763 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61871 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86068 -0.00001 0.00000 -0.00001 -0.00001 1.86067 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94114 A16 1.91284 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93038 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91478 -0.00001 0.00000 -0.00001 -0.00001 1.91477 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91563 0.00001 0.00000 0.00001 0.00001 1.91564 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11213 -0.00001 0.00000 -0.00001 -0.00001 2.11213 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08915 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08017 0.00003 0.00000 0.00003 0.00003 2.08020 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09231 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10643 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13989 -0.00000 0.00000 -0.00000 -0.00000 -3.13989 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10427 -0.00000 0.00000 -0.00000 -0.00000 -3.10427 D5 1.19102 -0.00000 0.00000 -0.00000 -0.00000 1.19101 D6 -0.92705 -0.00000 0.00000 -0.00000 -0.00000 -0.92705 D7 -3.03058 -0.00000 0.00000 -0.00000 -0.00000 -3.03058 D8 0.01228 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04829 -0.00000 0.00000 -0.00000 -0.00000 3.04829 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03847 0.00000 0.00000 0.00000 0.00000 -3.03846 D13 0.10600 0.00000 0.00000 0.00000 0.00000 0.10601 D14 -1.58810 0.00000 0.00000 0.00000 0.00000 -1.58810 D15 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 D16 0.50263 0.00000 0.00000 0.00000 0.00000 0.50263 D17 1.42448 0.00000 0.00000 0.00000 0.00000 1.42448 D18 -0.71573 0.00000 0.00000 0.00000 0.00000 -0.71572 D19 -2.76798 0.00000 0.00000 0.00000 0.00000 -2.76798 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13192 0.00000 0.00000 0.00000 0.00000 3.13193 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D30 0.88139 0.00001 0.00000 0.00001 0.00001 0.88139 D31 3.00783 0.00000 0.00000 0.00000 0.00000 3.00783 D32 -1.16137 0.00000 0.00000 0.00000 0.00000 -1.16136 D33 3.01132 0.00000 0.00000 0.00000 0.00000 3.01133 D34 -1.14542 -0.00000 0.00000 -0.00000 -0.00000 -1.14542 D35 0.96857 0.00000 0.00000 0.00000 0.00000 0.96858 D36 -1.17272 0.00000 0.00000 0.00000 0.00000 -1.17272 D37 0.95372 -0.00000 0.00000 -0.00000 -0.00000 0.95372 D38 3.06771 0.00000 0.00000 0.00000 0.00000 3.06771 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 0.00000 0.00000 0.00000 0.00000 1.09909 D41 -3.11881 -0.00000 0.00000 -0.00000 -0.00000 -3.11881 D42 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04241 0.00000 0.00000 0.00000 0.00000 1.04241 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 0.00000 0.00000 0.00000 0.00000 -3.11787 D47 -1.05258 0.00000 0.00000 0.00000 0.00000 -1.05258 D48 -0.04936 0.00000 0.00000 0.00000 0.00000 -0.04935 D49 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D50 2.02679 0.00000 0.00000 0.00000 0.00000 2.02679 D51 -1.06784 0.00000 0.00000 0.00000 0.00000 -1.06783 D52 -2.15196 0.00001 0.00000 0.00001 0.00001 -2.15195 D53 1.03660 0.00000 0.00000 0.00000 0.00000 1.03661 D54 0.99800 -0.00000 0.00000 -0.00000 -0.00000 0.99800 D55 3.09725 -0.00000 0.00000 -0.00000 -0.00000 3.09724 D56 -1.08699 -0.00000 0.00000 -0.00000 -0.00000 -1.08699 D57 -1.12089 0.00001 0.00000 0.00001 0.00001 -1.12088 D58 0.97836 0.00000 0.00000 0.00000 0.00000 0.97836 D59 3.07731 0.00000 0.00000 0.00000 0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 -0.00000 0.00000 -0.00000 -0.00000 -1.10019 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33514 0.00001 0.00000 0.00001 0.00001 2.33515 D64 -0.80364 0.00001 0.00000 0.00001 0.00001 -0.80363 D65 -1.81638 0.00001 0.00000 0.00001 0.00001 -1.81637 D66 1.32803 0.00001 0.00000 0.00001 0.00001 1.32803 D67 0.27259 0.00001 0.00000 0.00001 0.00001 0.27260 D68 -2.86619 0.00001 0.00000 0.00001 0.00001 -2.86619 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D71 3.09562 0.00000 0.00000 0.00000 0.00000 3.09562 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84568 0.00000 0.00000 0.00000 0.00000 2.84569 D74 -0.29539 0.00001 0.00000 0.00000 0.00000 -0.29539 D75 -0.31083 0.00001 0.00000 0.00001 0.00001 -0.31082 D76 2.83129 0.00001 0.00000 0.00001 0.00001 2.83129 D77 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D78 -0.03719 0.00000 0.00000 0.00000 0.00000 -0.03718 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10389 0.00000 0.00000 0.00000 0.00000 3.10389 D81 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D82 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13770 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13545 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00399 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09779 -0.00000 0.00000 -0.00000 -0.00000 -3.09779 D102 0.02905 -0.00000 0.00000 -0.00000 -0.00000 0.02905 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03509 0.00000 0.00000 0.00000 0.00000 -0.03509 D106 3.09490 0.00000 0.00000 0.00000 0.00000 3.09491 D107 -3.13100 -0.00000 0.00000 -0.00000 -0.00000 -3.13100 D108 -0.00100 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13159 0.00000 0.00000 0.00000 0.00000 3.13160 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00990 0.00000 0.00000 0.00000 0.00000 -0.00990 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.005243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997544 7.963813 6.677022 2 9 0 -2.064171 10.763287 2.811378 3 9 0 2.429679 9.544616 0.020264 4 8 0 1.047327 8.400260 4.456672 5 7 0 1.087676 11.117291 5.117249 6 7 0 2.050020 10.816735 6.013084 7 7 0 2.794029 12.357945 4.529080 8 7 0 -0.522604 7.364690 6.468673 9 7 0 3.816029 4.329277 11.958117 10 6 0 3.046957 11.588735 5.619129 11 6 0 1.552455 12.026582 4.237153 12 6 0 -0.157125 10.397014 5.118639 13 6 0 -0.093901 9.162263 4.175723 14 6 0 -1.385937 8.298916 4.349930 15 6 0 -1.353214 7.072604 3.430885 16 6 0 -1.511578 7.858396 5.779794 17 6 0 -2.202577 7.297310 8.044655 18 6 0 -0.885061 7.047874 7.757318 19 6 0 3.018374 4.797962 11.243908 20 6 0 0.116068 6.480713 8.667194 21 6 0 -0.084851 6.467077 10.054615 22 6 0 0.861618 5.914355 10.902568 23 6 0 2.039084 5.368886 10.371678 24 6 0 2.255191 5.388386 8.987393 25 6 0 1.300173 5.940193 8.147059 26 6 0 0.035793 9.647459 2.740975 27 6 0 1.181015 9.353157 2.001855 28 6 0 1.318370 9.841924 0.710072 29 6 0 0.344993 10.629990 0.110758 30 6 0 -0.802650 10.931273 0.838170 31 6 0 -0.936779 10.439368 2.127201 32 1 0 3.991972 11.601666 6.144112 33 1 0 0.956925 12.408655 3.419935 34 1 0 0.910642 8.008608 5.338891 35 1 0 -2.250703 8.920362 4.099845 36 1 0 -2.740697 7.102452 8.961491 37 1 0 -0.979800 6.912700 10.478577 38 1 0 0.705058 5.908826 11.976511 39 1 0 3.170026 4.968575 8.581460 40 1 0 1.459454 5.952937 7.074107 41 1 0 1.963950 8.753713 2.449683 42 1 0 0.489641 10.996642 -0.899760 43 1 0 -1.595979 11.542563 0.420696 44 1 0 -0.967329 11.065690 4.822376 45 1 0 -0.325789 10.072385 6.147184 46 1 0 -0.459699 6.479586 3.636939 47 1 0 -2.236304 6.447100 3.586908 48 1 0 -1.327589 7.382201 2.382791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863275 0.000000 3 F 8.733047 5.428643 0.000000 4 O 4.634806 4.239376 4.785620 0.000000 5 N 5.391321 3.921288 5.500321 2.796471 0.000000 6 N 5.835914 5.213477 6.138103 3.044201 1.348688 7 N 7.580526 5.394028 5.327006 4.326601 2.190161 8 N 2.554933 5.225198 7.419571 2.754131 4.301321 9 N 9.355458 12.634717 13.100919 8.972753 10.015914 10 C 7.127075 5.889690 5.992223 3.939061 2.076758 11 C 6.569745 4.087631 4.971099 3.667908 1.348109 12 C 4.051790 3.015697 5.780273 2.424032 1.438170 13 C 4.015460 2.882131 4.876729 1.400708 2.470776 14 C 2.850426 2.983332 5.903957 2.437712 3.827634 15 C 3.746396 3.809251 5.661577 2.928739 5.016101 16 C 1.739031 4.189898 7.179765 2.931256 4.220839 17 C 1.716572 6.278482 9.534098 4.965078 5.829899 18 C 2.543338 6.297375 8.779706 4.056765 5.236584 19 C 8.189647 11.511947 12.200306 7.932727 9.010963 20 C 3.981827 7.575254 9.460957 4.720213 5.919797 21 C 4.704481 8.650990 10.792697 6.029594 6.883088 22 C 6.078540 9.876221 11.578521 6.911136 7.784059 23 C 6.764004 10.153541 11.168754 6.720128 7.845914 24 C 6.289822 9.256869 9.885044 5.572949 7.011524 25 C 4.972567 7.940437 8.961721 4.442389 6.002271 26 C 5.246738 2.379049 3.625401 2.349962 2.985556 27 C 6.422446 3.629742 2.350005 2.636666 3.581418 28 C 7.599928 4.087295 1.341355 4.023539 4.593799 29 C 7.835616 3.621489 2.352051 4.934768 5.084682 30 C 6.907646 2.348021 3.611058 4.787692 4.681715 31 C 5.574585 1.357952 4.070971 3.677100 3.674015 32 H 7.897551 6.963251 6.646332 4.665553 3.118333 33 H 6.782556 3.493507 4.682893 4.141283 2.136724 34 H 4.131165 4.777666 5.740608 0.974877 3.121599 35 H 2.848614 2.256394 6.240084 3.357802 4.123880 36 H 2.454936 7.189110 10.613317 6.027175 6.749339 37 H 4.430344 8.648053 11.310519 6.525751 7.120175 38 H 6.783569 10.734714 12.615274 7.929210 8.621136 39 H 7.115985 9.709240 9.735623 5.770285 7.358236 40 H 4.905724 7.329820 7.974848 3.606967 5.535167 41 H 6.565878 4.516079 2.597019 2.234531 3.670186 42 H 8.875029 4.510982 2.592020 5.978593 6.047859 43 H 7.342578 2.557701 4.511991 5.757624 5.425907 44 H 4.145254 2.310546 6.075656 3.361115 2.076694 45 H 3.444572 3.824515 6.738716 2.745776 2.037273 46 H 4.229148 4.648223 5.551870 2.575282 5.108228 47 H 3.525437 4.388684 6.639801 3.918362 5.933083 48 H 4.644076 3.486830 4.937068 3.313254 5.221271 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329269 6.300371 0.000000 9 N 8.974928 10.986109 7.627023 0.000000 10 C 1.321010 1.357889 5.595181 9.668195 0.000000 11 C 2.205726 1.317774 5.569451 11.134880 2.082091 12 C 2.418199 3.591955 3.339334 9.969044 3.454972 13 C 3.272548 4.321734 2.944940 9.960470 4.223290 14 C 4.572887 5.829231 2.471273 10.035088 5.664303 15 C 5.680517 6.807385 3.162813 10.342176 6.674231 16 C 4.635858 6.352045 1.302447 8.888743 5.892494 17 C 5.882025 7.933181 2.304467 7.768399 7.201188 18 C 5.085408 7.221778 1.375629 6.865692 6.375895 19 C 8.032736 10.113979 6.475298 1.168766 8.817798 20 C 5.439262 7.670549 2.454142 5.398941 6.631192 21 C 6.309610 8.574487 3.722408 4.838426 7.464124 22 C 7.025147 9.266899 4.866104 3.514996 8.055373 23 C 6.976856 9.140724 5.077296 2.599059 7.892342 24 C 6.193189 8.291059 4.238618 3.518967 7.100453 25 C 5.375573 7.517242 2.858092 4.842390 6.430219 26 C 4.016344 4.260507 4.406651 11.292872 4.595589 27 C 4.357428 4.244694 5.177719 11.459050 4.643728 28 C 5.441278 4.805492 6.533556 12.772866 5.489827 29 C 6.146498 5.339024 7.199860 13.860267 6.209827 30 C 5.910210 5.347365 6.670945 13.732144 6.173273 31 C 4.915634 4.834138 5.336062 12.512765 5.420770 32 H 2.098681 2.148337 6.199896 9.312425 1.081124 33 H 3.233185 2.146562 6.076626 12.097577 3.142762 34 H 3.104561 4.808292 1.935261 8.111283 4.178479 35 H 5.074735 6.119684 3.319305 10.937812 6.123205 36 H 6.740919 8.826079 3.347066 7.724049 8.049538 37 H 6.660476 8.904437 4.061115 5.644740 7.854573 38 H 7.839577 10.070708 5.827776 3.489048 8.840937 39 H 6.484747 8.435991 4.882699 3.496832 7.253763 40 H 5.013090 7.020141 2.507620 5.660677 6.033188 41 H 4.118409 4.243043 4.925912 10.649702 4.388125 42 H 7.089045 6.052739 8.277048 14.860808 7.027542 43 H 6.715276 6.067605 7.428645 14.643545 6.970128 44 H 3.253330 3.987952 4.074981 10.916894 4.125879 45 H 2.493293 4.192292 2.733808 9.159962 3.735449 46 H 5.545775 6.777740 2.967504 9.599358 6.506083 47 H 6.584270 7.818569 3.476105 10.544812 7.647168 48 H 6.031857 6.808254 4.164461 11.289996 6.877897 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304328 1.554894 0.000000 14 C 4.747880 2.550080 1.563673 0.000000 15 C 5.799559 3.915462 2.550947 1.532827 0.000000 16 C 5.398316 2.952329 2.506575 1.501450 2.481919 17 C 7.138862 4.727960 4.784684 3.914218 4.696678 18 C 6.566626 4.325420 4.233722 3.664189 4.351759 19 C 10.173321 8.885499 8.870886 8.898402 9.237322 20 C 7.241901 5.291908 5.235276 4.919415 5.470655 21 C 8.211683 6.309793 6.467263 6.131223 6.771205 22 C 9.069969 7.388228 7.530762 7.326302 7.878647 23 C 9.066097 7.596040 7.571605 7.521788 7.911065 24 C 8.192940 6.772952 6.550767 6.575337 6.836078 25 C 7.238449 5.581962 5.300631 5.215070 5.528573 26 C 3.193594 2.500467 1.520111 2.535473 3.005860 27 C 3.504529 3.548886 2.527361 3.635123 3.696669 28 C 4.155458 4.681952 3.803575 4.789856 4.712676 29 C 4.520572 5.038380 4.344052 5.138152 5.153848 30 C 4.277769 4.361714 3.843304 4.427414 4.681306 31 C 3.628695 3.091658 2.556927 3.118301 3.634296 32 H 3.125426 4.440472 5.149719 6.561185 7.512990 33 H 1.080963 2.858916 3.494926 4.821187 5.814663 34 H 4.215432 2.625475 1.921715 2.517260 3.105098 35 H 4.912379 2.757083 2.171650 1.093873 2.160371 36 H 8.062108 5.683001 5.843965 4.953120 5.702071 37 H 8.456919 6.445632 6.750653 6.296575 7.059389 38 H 9.901650 8.241213 8.489728 8.261327 8.866713 39 H 8.444228 7.247690 6.902953 7.053638 7.170430 40 H 6.704187 5.117324 4.594923 4.584868 4.736859 41 H 3.751806 3.784537 2.716777 3.878082 3.846097 42 H 5.345861 6.082679 5.428259 6.193123 6.127697 43 H 4.971142 5.045121 4.692791 5.099436 5.394507 44 H 2.759549 1.091480 2.191818 2.837864 4.246162 45 H 3.315856 1.091667 2.183748 2.738472 4.175233 46 H 5.931120 4.199193 2.760589 2.162460 1.092016 47 H 6.775554 4.719216 3.508376 2.175902 1.093365 48 H 5.770926 4.236029 2.811621 2.171038 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.227122 1.371361 0.000000 19 C 7.729376 6.613644 5.696947 0.000000 20 C 3.589474 2.535843 1.466902 4.230187 0.000000 21 C 4.716505 3.035456 2.501047 3.718920 1.401960 22 C 5.971111 4.412428 3.772048 2.452436 2.423531 23 C 6.315874 5.208219 4.266673 1.430296 2.799896 24 C 5.529755 4.940086 3.758745 2.454161 2.423129 25 C 4.146009 3.757860 2.480746 3.721206 1.401716 26 C 3.850912 6.217919 5.724467 10.232951 6.719732 27 C 4.874134 7.224308 6.535163 10.466194 7.335652 28 C 6.135558 8.524567 7.894651 11.802257 8.721185 29 C 6.577732 8.974608 8.533140 12.849379 9.512177 30 C 5.862150 8.191393 7.934873 12.668746 9.052356 31 C 4.509239 6.818433 6.572908 11.427293 7.716925 32 H 6.665873 7.778945 6.864759 8.558399 6.900199 33 H 5.689226 7.582633 7.137491 11.107959 7.961235 34 H 2.466599 4.185599 3.161701 7.044147 3.747455 35 H 2.120450 4.265928 4.329931 9.787491 5.693344 36 H 3.493621 1.080802 2.212781 6.609614 2.938414 37 H 4.822416 2.750833 2.726260 4.587291 2.160705 38 H 6.863935 5.083475 4.650537 2.668737 3.409625 39 H 6.173962 5.880138 4.631027 2.672215 3.408896 40 H 3.759395 4.019922 2.676269 4.599069 2.149688 41 H 4.895970 7.126343 6.260810 9.700421 6.873037 42 H 7.646562 10.046674 9.613927 13.866751 10.585830 43 H 6.503856 8.747278 8.633288 13.561851 9.826401 44 H 3.391104 5.109756 4.976294 9.818671 6.080986 45 H 2.538271 3.850165 3.471741 8.060990 4.409739 46 H 2.756699 4.809808 4.181077 8.531754 5.063099 47 H 2.706609 4.538227 4.424829 9.431911 5.598579 48 H 3.435147 5.729704 5.403068 10.202209 6.510802 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788967 2.426229 1.401188 0.000000 25 C 2.415506 2.790310 2.412739 1.386619 0.000000 26 C 7.976135 9.012750 8.974798 7.879288 6.675944 27 C 8.647475 9.547254 9.309384 8.103765 7.030366 28 C 10.033898 10.932584 10.671182 9.445935 8.398370 29 C 10.788647 11.788439 11.654855 10.484175 9.353540 30 C 10.265825 11.367998 11.397517 10.319100 9.096846 31 C 8.907792 10.035788 10.126052 9.097435 7.841251 32 H 7.633907 8.049070 7.780337 7.050213 6.581023 33 H 8.966974 9.908320 9.952695 9.053522 8.019010 34 H 5.060176 5.944982 5.794002 4.688810 3.509399 35 H 6.794764 8.062237 8.387559 7.527686 6.153866 36 H 2.941453 4.260989 5.276380 5.281817 4.282847 37 H 1.085936 2.137120 3.392411 3.874575 3.402944 38 H 2.151577 1.085309 2.155609 3.407140 3.875545 39 H 3.874263 3.407460 2.155031 1.085331 2.151533 40 H 3.395975 3.875049 3.398685 2.147691 1.084785 41 H 8.201297 8.984896 8.615144 7.358797 6.388786 42 H 11.867828 12.855464 12.693216 11.503282 10.395652 43 H 10.993474 12.148504 12.261730 11.229145 9.973512 44 H 7.021562 8.176187 8.502167 7.743629 6.516579 45 H 5.322060 6.427506 6.749954 6.055419 4.870141 46 H 6.428626 7.406398 7.268719 6.098254 4.871270 47 H 6.816186 7.962401 8.091638 7.103495 5.792979 48 H 7.825518 8.918172 8.900013 7.773826 6.497023 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572399 5.487765 6.306634 7.116598 7.182677 33 H 2.988925 3.375979 3.749948 3.806410 3.456048 34 H 3.193801 3.607869 4.995323 5.875796 5.633279 35 H 2.757401 4.045436 5.007806 5.057003 4.096235 36 H 7.271917 8.299520 9.595137 10.015013 9.187179 37 H 8.269270 9.081837 10.453977 11.093466 10.445945 38 H 9.986011 10.563319 11.948977 12.775568 12.311003 39 H 8.113362 8.153031 9.441234 10.572853 10.549619 40 H 5.869612 6.112836 7.459563 8.461979 8.293845 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711063 3.937446 4.861385 4.910332 3.989873 45 H 3.451603 4.468948 5.684942 6.099124 5.399140 46 H 3.329217 3.690915 4.799312 5.505210 5.269559 47 H 4.015012 4.757691 5.695325 6.020239 5.451489 48 H 2.668052 3.212923 3.981122 4.302070 3.906064 31 32 33 34 35 31 C 0.000000 32 H 6.463675 0.000000 33 H 3.022477 4.157389 0.000000 34 H 4.431310 4.801359 4.800515 0.000000 35 H 2.815155 7.095027 4.787414 3.515769 0.000000 36 H 7.816434 8.573762 8.516868 5.222704 5.213492 37 H 9.065578 8.092745 9.153188 5.584905 6.806917 38 H 10.964959 8.788010 10.748311 6.964866 8.935756 39 H 9.404938 7.114363 9.321692 4.986067 8.067576 40 H 7.095201 6.259927 7.435174 2.745534 5.605097 41 H 3.370408 5.086504 3.913322 3.164199 4.529249 42 H 3.392304 7.889773 4.568578 6.930105 6.067658 43 H 2.136292 7.999136 4.032724 6.554436 4.565165 44 H 2.767160 5.160322 2.733706 3.624819 2.602216 45 H 4.082676 4.580587 3.813318 2.537968 3.037112 46 H 4.264597 7.234569 6.099817 2.666905 3.062575 47 H 4.444964 8.479403 6.764963 3.925687 2.525932 48 H 3.092625 7.762033 5.617821 3.760397 2.483214 36 37 38 39 40 36 H 0.000000 37 H 2.332019 0.000000 38 H 4.731629 2.467856 0.000000 39 H 6.295593 4.959811 4.299594 0.000000 40 H 4.746038 4.296687 4.960305 2.483371 0.000000 41 H 8.201464 8.747464 10.021908 7.306201 5.429932 42 H 11.083505 12.178029 13.846683 11.550567 9.484833 43 H 9.693820 11.089467 13.060269 11.512175 9.211269 44 H 5.998697 7.017129 8.976178 8.271833 6.090962 45 H 4.751064 5.401139 7.237328 6.647954 4.584336 46 H 5.825956 6.875034 8.439839 6.317146 3.971729 47 H 5.437834 7.020733 8.906559 7.507329 5.105232 48 H 6.734569 8.116842 9.916751 8.029796 5.640820 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423494 5.905114 4.471844 0.000000 45 H 4.544592 7.153922 6.047104 1.775766 0.000000 46 H 3.529207 6.471992 6.104841 4.763958 4.384914 47 H 4.925025 6.946891 6.033130 4.946519 4.831953 48 H 3.566475 5.209765 4.607653 4.432770 4.734062 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343036 0.0740068 0.0660877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0274456365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9730793155 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245584 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002775 -0.000014536 0.000003100 2 9 -0.000001081 -0.000001681 0.000000324 3 9 -0.000000669 0.000001349 0.000001815 4 8 -0.000003798 -0.000009015 -0.000000619 5 7 -0.000006662 0.000007420 0.000005407 6 7 0.000001227 -0.000003648 -0.000001331 7 7 -0.000002664 -0.000000493 0.000000441 8 7 0.000002011 -0.000001052 -0.000000497 9 7 -0.009855410 0.005789971 -0.008822084 10 6 -0.000000291 0.000000370 0.000001201 11 6 0.000000693 0.000000087 -0.000001600 12 6 -0.000000164 -0.000004314 -0.000000221 13 6 0.000003142 -0.000005261 -0.000001793 14 6 -0.000000758 -0.000006444 -0.000004929 15 6 -0.000005325 -0.000002137 0.000000356 16 6 0.000008951 0.000003589 0.000001602 17 6 -0.000005386 0.000009984 0.000003445 18 6 0.000010745 -0.000008328 -0.000000643 19 6 0.009589232 -0.005633148 0.008586061 20 6 -0.000025920 0.000015171 -0.000022925 21 6 0.000017561 -0.000023256 0.000041079 22 6 -0.000128126 0.000060943 0.000057506 23 6 0.000314197 -0.000184943 0.000282932 24 6 0.000024166 0.000002341 -0.000151490 25 6 0.000044955 -0.000011590 0.000015510 26 6 0.000006020 0.000012401 0.000004181 27 6 -0.000002849 -0.000007251 -0.000002290 28 6 0.000002642 0.000000192 -0.000000720 29 6 -0.000000118 -0.000000205 0.000000011 30 6 0.000000420 -0.000000567 -0.000000379 31 6 0.000001826 0.000001502 0.000000113 32 1 -0.000001321 0.000001299 0.000001344 33 1 -0.000001423 0.000002086 0.000001679 34 1 0.000005129 0.000008988 -0.000000262 35 1 0.000004109 0.000005648 0.000000372 36 1 -0.000001540 0.000000057 0.000000077 37 1 0.000002006 -0.000004790 0.000003593 38 1 0.000001572 -0.000001952 -0.000005267 39 1 -0.000003468 0.000002417 0.000004362 40 1 0.000004081 -0.000003201 0.000001928 41 1 0.000001424 0.000001788 0.000000488 42 1 0.000000968 0.000000731 0.000000389 43 1 0.000000525 0.000000025 -0.000000118 44 1 -0.000001284 -0.000001763 -0.000001673 45 1 -0.000000020 0.000002269 0.000001051 46 1 0.000000718 -0.000000594 0.000000067 47 1 0.000000629 -0.000000487 -0.000001975 48 1 0.000002105 0.000000028 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855410 RMS 0.001679443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438784 RMS 0.000895856 Search for a local minimum. Step number 123 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313899 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61871 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94114 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93038 -0.00000 0.00000 -0.00001 -0.00001 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 0.00000 0.00000 0.00001 0.00001 1.91478 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91564 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08915 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09495 A53 2.08020 -0.00001 0.00000 -0.00003 -0.00003 2.08017 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10488 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09231 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10643 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13989 -0.00000 0.00000 -0.00001 -0.00001 -3.13990 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10427 -0.00000 0.00000 -0.00000 -0.00000 -3.10428 D5 1.19101 -0.00001 0.00000 -0.00002 -0.00002 1.19099 D6 -0.92705 -0.00001 0.00000 -0.00002 -0.00002 -0.92707 D7 -3.03058 -0.00000 0.00000 -0.00002 -0.00002 -3.03059 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04829 -0.00000 0.00000 -0.00001 -0.00001 3.04828 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03846 0.00000 0.00000 0.00001 0.00001 -3.03846 D13 0.10601 0.00000 0.00000 0.00001 0.00001 0.10602 D14 -1.58810 0.00000 0.00000 0.00001 0.00001 -1.58808 D15 2.55488 0.00000 0.00000 0.00001 0.00001 2.55490 D16 0.50263 0.00000 0.00000 0.00001 0.00001 0.50264 D17 1.42448 0.00000 0.00000 0.00000 0.00000 1.42448 D18 -0.71572 0.00000 0.00000 0.00000 0.00000 -0.71572 D19 -2.76798 0.00000 0.00000 0.00000 0.00000 -2.76797 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13417 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13193 0.00000 0.00000 0.00001 0.00001 3.13193 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14068 D30 0.88139 0.00000 0.00000 0.00000 0.00000 0.88139 D31 3.00783 0.00000 0.00000 0.00000 0.00000 3.00783 D32 -1.16136 -0.00000 0.00000 -0.00000 -0.00000 -1.16136 D33 3.01133 0.00000 0.00000 0.00000 0.00000 3.01133 D34 -1.14542 0.00000 0.00000 0.00001 0.00001 -1.14541 D35 0.96858 0.00000 0.00000 0.00000 0.00000 0.96858 D36 -1.17272 0.00000 0.00000 0.00000 0.00000 -1.17272 D37 0.95372 0.00000 0.00000 0.00001 0.00001 0.95373 D38 3.06771 0.00000 0.00000 0.00000 0.00000 3.06772 D39 -1.02030 0.00000 0.00000 0.00001 0.00001 -1.02029 D40 1.09909 0.00000 0.00000 0.00000 0.00000 1.09910 D41 -3.11881 0.00000 0.00000 0.00001 0.00001 -3.11880 D42 3.14092 0.00000 0.00000 0.00000 0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04241 0.00000 0.00000 0.00001 0.00001 1.04242 D45 1.04593 0.00000 0.00000 0.00000 0.00000 1.04593 D46 -3.11787 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05258 0.00000 0.00000 0.00000 0.00000 -1.05258 D48 -0.04935 0.00000 0.00000 0.00002 0.00002 -0.04934 D49 3.13921 0.00000 0.00000 0.00001 0.00001 3.13921 D50 2.02679 0.00000 0.00000 0.00001 0.00001 2.02681 D51 -1.06783 0.00000 0.00000 0.00000 0.00000 -1.06783 D52 -2.15195 0.00000 0.00000 0.00001 0.00001 -2.15194 D53 1.03661 0.00000 0.00000 0.00000 0.00000 1.03661 D54 0.99800 0.00000 0.00000 0.00001 0.00001 0.99801 D55 3.09724 0.00000 0.00000 0.00001 0.00001 3.09725 D56 -1.08699 0.00000 0.00000 0.00001 0.00001 -1.08699 D57 -1.12088 -0.00000 0.00000 -0.00000 -0.00000 -1.12088 D58 0.97836 -0.00000 0.00000 -0.00000 -0.00000 0.97836 D59 3.07731 -0.00000 0.00000 -0.00000 -0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 0.00000 0.00000 0.00000 0.00000 -1.10019 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33515 0.00001 0.00000 0.00003 0.00003 2.33518 D64 -0.80363 0.00001 0.00000 0.00002 0.00002 -0.80361 D65 -1.81637 0.00001 0.00000 0.00004 0.00004 -1.81633 D66 1.32803 0.00001 0.00000 0.00002 0.00002 1.32806 D67 0.27260 0.00001 0.00000 0.00003 0.00003 0.27263 D68 -2.86619 0.00001 0.00000 0.00002 0.00002 -2.86616 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D71 3.09562 0.00000 0.00000 0.00000 0.00000 3.09563 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84569 0.00001 0.00000 0.00004 0.00004 2.84572 D74 -0.29539 0.00001 0.00000 0.00004 0.00004 -0.29535 D75 -0.31082 0.00001 0.00000 0.00004 0.00004 -0.31078 D76 2.83129 0.00001 0.00000 0.00004 0.00004 2.83134 D77 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D78 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10389 0.00000 0.00000 0.00000 0.00000 3.10390 D81 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D82 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13770 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11073 -0.00000 0.00000 -0.00000 -0.00000 -3.11073 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13545 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09779 -0.00000 0.00000 -0.00001 -0.00001 -3.09780 D102 0.02905 -0.00000 0.00000 -0.00001 -0.00001 0.02904 D103 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03509 0.00000 0.00000 0.00000 0.00000 -0.03508 D106 3.09491 0.00000 0.00000 0.00001 0.00001 3.09491 D107 -3.13100 -0.00000 0.00000 -0.00001 -0.00001 -3.13101 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00990 0.00000 0.00000 0.00000 0.00000 -0.00990 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033012 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.138447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997008 7.963315 6.677619 2 9 0 -2.064080 10.762932 2.812001 3 9 0 2.429543 9.544525 0.020412 4 8 0 1.047705 8.400070 4.456958 5 7 0 1.087949 11.117092 5.117564 6 7 0 2.050396 10.816567 6.013301 7 7 0 2.794177 12.357846 4.529255 8 7 0 -0.522028 7.364393 6.469107 9 7 0 3.798560 4.340160 11.941629 10 6 0 3.047253 11.588628 5.619265 11 6 0 1.552594 12.026425 4.237440 12 6 0 -0.156807 10.396743 5.119060 13 6 0 -0.093596 9.162008 4.176122 14 6 0 -1.385570 8.298582 4.350431 15 6 0 -1.352854 7.072280 3.431371 16 6 0 -1.511076 7.858032 5.780298 17 6 0 -2.201927 7.296859 8.045190 18 6 0 -0.884401 7.047532 7.757762 19 6 0 3.018893 4.798187 11.243633 20 6 0 0.116801 6.480448 8.667554 21 6 0 -0.084119 6.466757 10.055048 22 6 0 0.862337 5.914150 10.902966 23 6 0 2.039996 5.368759 10.371900 24 6 0 2.256099 5.388329 8.987412 25 6 0 1.300983 5.940061 8.147263 26 6 0 0.035937 9.647224 2.741367 27 6 0 1.181098 9.352985 2.002129 28 6 0 1.318294 9.841769 0.710335 29 6 0 0.344812 10.629789 0.111128 30 6 0 -0.802771 10.931006 0.838660 31 6 0 -0.936740 10.439084 2.127702 32 1 0 3.992318 11.601599 6.144156 33 1 0 0.956965 12.408485 3.420287 34 1 0 0.911135 8.008414 5.339185 35 1 0 -2.250390 8.919985 4.100423 36 1 0 -2.739982 7.101946 8.962055 37 1 0 -0.979108 6.912272 10.479030 38 1 0 0.705808 5.908566 11.976903 39 1 0 3.170947 4.968640 8.581409 40 1 0 1.460179 5.952885 7.074302 41 1 0 1.964111 8.753578 2.449870 42 1 0 0.489336 10.996456 -0.899403 43 1 0 -1.596176 11.542257 0.421273 44 1 0 -0.967078 11.065374 4.822880 45 1 0 -0.325355 10.072094 6.147618 46 1 0 -0.459291 6.479308 3.637348 47 1 0 -2.235898 6.446726 3.587456 48 1 0 -1.327329 7.381891 2.383281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863251 0.000000 3 F 8.733046 5.428640 0.000000 4 O 4.634846 4.239364 4.785624 0.000000 5 N 5.391378 3.921267 5.500346 2.796467 0.000000 6 N 5.835979 5.213454 6.138124 3.044182 1.348690 7 N 7.580580 5.394012 5.327044 4.326590 2.190157 8 N 2.554938 5.225171 7.419597 2.754166 4.301331 9 N 9.328279 12.608435 13.079565 8.948204 9.992101 10 C 7.127138 5.889671 5.992252 3.939041 2.076757 11 C 6.569796 4.087618 4.971136 3.667909 1.348110 12 C 4.051842 3.015676 5.780285 2.424032 1.438166 13 C 4.015490 2.882116 4.876728 1.400709 2.470773 14 C 2.850428 2.983314 5.903942 2.437719 3.827634 15 C 3.746373 3.809249 5.661552 2.928744 5.016102 16 C 1.739041 4.189874 7.179765 2.931279 4.220856 17 C 1.716558 6.278450 9.534127 4.965138 5.829962 18 C 2.543320 6.297332 8.779738 4.056809 5.236615 19 C 8.188870 11.511178 12.199826 7.932093 9.010318 20 C 3.981776 7.575183 9.460994 4.720238 5.919800 21 C 4.704428 8.650960 10.792826 6.029705 6.883177 22 C 6.078419 9.876148 11.578676 6.911235 7.784111 23 C 6.763937 10.153453 11.168800 6.720121 7.845877 24 C 6.289741 9.256673 9.884894 5.572774 7.011350 25 C 4.972538 7.940324 8.961669 4.442312 6.002175 26 C 5.246750 2.379047 3.625396 2.349962 2.985558 27 C 6.422458 3.629742 2.350001 2.636670 3.581437 28 C 7.599928 4.087297 1.341351 4.023544 4.593819 29 C 7.835601 3.621492 2.352049 4.934770 5.084695 30 C 6.907627 2.348025 3.611055 4.787691 4.681716 31 C 5.574575 1.357954 4.070966 3.677096 3.674008 32 H 7.897619 6.963231 6.646358 4.665530 3.118333 33 H 6.782599 3.493504 4.682938 4.141294 2.136726 34 H 4.131226 4.777649 5.740605 0.974869 3.121579 35 H 2.848613 2.256368 6.240057 3.357806 4.123877 36 H 2.454927 7.189077 10.613349 6.027238 6.749413 37 H 4.430276 8.648010 11.310630 6.525861 7.120292 38 H 6.783454 10.734643 12.615433 7.929316 8.621213 39 H 7.115909 9.709037 9.735455 5.770092 7.358028 40 H 4.905681 7.329677 7.974767 3.606846 5.535018 41 H 6.565903 4.516079 2.597016 2.234541 3.670211 42 H 8.875010 4.510985 2.592019 5.978595 6.047874 43 H 7.342548 2.557706 4.511988 5.757621 5.425904 44 H 4.145292 2.310523 6.075666 3.361115 2.076692 45 H 3.444646 3.824495 6.738727 2.745776 2.037268 46 H 4.229129 4.648224 5.551859 2.575291 5.108232 47 H 3.525399 4.388678 6.639767 3.918372 5.933086 48 H 4.644052 3.486838 4.937026 3.313248 5.221264 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329276 6.300382 0.000000 9 N 8.952373 10.965188 7.600129 0.000000 10 C 1.321010 1.357890 5.595191 9.647643 0.000000 11 C 2.205731 1.317772 5.569465 11.112046 2.082093 12 C 2.418194 3.591949 3.339335 9.943569 3.454966 13 C 3.272536 4.321726 2.944954 9.934897 4.223278 14 C 4.572881 5.829226 2.471275 10.008526 5.664296 15 C 5.680507 6.807380 3.162821 10.316299 6.674220 16 C 4.635871 6.352057 1.302440 8.861695 5.892507 17 C 5.882105 7.933249 2.304487 7.741456 7.201269 18 C 5.085450 7.221816 1.375626 6.838474 6.375941 19 C 8.032139 10.113447 6.474538 1.142307 8.817279 20 C 5.439280 7.670571 2.454105 5.371755 6.631223 21 C 6.309733 8.574609 3.722431 4.812151 7.464264 22 C 7.025240 9.267006 4.866084 3.489652 8.055498 23 C 6.976826 9.140713 5.077236 2.571889 7.892330 24 C 6.193013 8.290890 4.238476 3.493600 7.100285 25 C 5.375474 7.517151 2.858024 4.816097 6.430127 26 C 4.016336 4.260505 4.406663 11.267966 4.595581 27 C 4.357436 4.244712 5.177744 11.435610 4.643738 28 C 5.441292 4.805520 6.533577 12.749956 5.489846 29 C 6.146507 5.339047 7.199869 13.836494 6.209842 30 C 5.910209 5.347373 6.670942 13.707203 6.173276 31 C 4.915624 4.834133 5.336057 12.487317 5.420762 32 H 2.098681 2.148339 6.199906 9.293907 1.081124 33 H 3.233190 2.146560 6.076643 12.074178 3.142765 34 H 3.104523 4.808262 1.935315 8.086135 4.178441 35 H 5.074729 6.119676 3.319301 10.910962 6.123198 36 H 6.741015 8.826161 3.347087 7.697912 8.049637 37 H 6.660642 8.904593 4.061135 5.619703 7.854757 38 H 7.839702 10.070846 5.827764 3.467889 8.841099 39 H 6.484525 8.435773 4.882573 3.475624 7.253539 40 H 5.012931 7.019996 2.507541 5.635581 6.033037 41 H 4.118423 4.243064 4.925951 10.627180 4.388139 42 H 7.089058 6.052768 8.277057 14.837429 7.027562 43 H 6.715273 6.067611 7.428635 14.618206 6.970129 44 H 3.253330 3.987949 4.074971 10.891115 4.125879 45 H 2.493285 4.192283 2.733803 9.134128 3.735440 46 H 5.545763 6.777740 2.967519 9.574253 6.506073 47 H 6.584265 7.818566 3.476114 10.518768 7.647162 48 H 6.031838 6.808240 4.164467 11.264496 6.877877 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304329 1.554895 0.000000 14 C 4.747882 2.550084 1.563676 0.000000 15 C 5.799563 3.915467 2.550950 1.532827 0.000000 16 C 5.398332 2.952344 2.506588 1.501451 2.481914 17 C 7.138921 4.728006 4.784718 3.914222 4.696668 18 C 6.566658 4.325432 4.233737 3.664178 4.351749 19 C 10.172719 8.884779 8.870188 8.897657 9.236618 20 C 7.241911 5.291884 5.235264 4.919377 5.470627 21 C 8.211779 6.309839 6.467321 6.131233 6.771222 22 C 9.070038 7.388225 7.530791 7.326275 7.878646 23 C 9.066073 7.595979 7.571566 7.521732 7.911028 24 C 8.192770 6.772775 6.550590 6.575174 6.835921 25 C 7.238360 5.581862 5.300542 5.214990 5.528508 26 C 3.193600 2.500470 1.520110 2.535469 3.005858 27 C 3.504555 3.548898 2.527363 3.635117 3.696656 28 C 4.155489 4.681962 3.803576 4.789844 4.712657 29 C 4.520595 5.038384 4.344049 5.138136 5.153829 30 C 4.277779 4.361711 3.843298 4.427397 4.681294 31 C 3.628696 3.091652 2.556920 3.118288 3.634291 32 H 3.125428 4.440466 5.149705 6.561177 7.512976 33 H 1.080963 2.858919 3.494937 4.821197 5.814678 34 H 4.215415 2.625466 1.921712 2.517277 3.105117 35 H 4.912375 2.757086 2.171650 1.093873 2.160374 36 H 8.062177 5.683054 5.844003 4.953125 5.702059 37 H 8.457040 6.445697 6.750711 6.296570 7.059376 38 H 9.901744 8.241229 8.489765 8.261302 8.866704 39 H 8.444020 7.247490 6.902762 7.053477 7.170284 40 H 6.704045 5.117176 4.594794 4.584763 4.736786 41 H 3.751837 3.784555 2.716784 3.878082 3.846085 42 H 5.345887 6.082684 5.428255 6.193105 6.127677 43 H 4.971147 5.045115 4.692784 5.099418 5.394496 44 H 2.759549 1.091480 2.191819 2.837865 4.246165 45 H 3.315853 1.091667 2.183750 2.738481 4.175241 46 H 5.931130 4.199198 2.760596 2.162462 1.092016 47 H 6.775559 4.719223 3.508382 2.175905 1.093365 48 H 5.770924 4.236029 2.811617 2.171035 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227105 1.371369 0.000000 19 C 7.728603 6.612894 5.696188 0.000000 20 C 3.589424 2.535815 1.466871 4.229460 0.000000 21 C 4.716497 3.035409 2.501055 3.718272 1.402033 22 C 5.971054 4.412310 3.771996 2.451971 2.423548 23 C 6.315805 5.208172 4.266625 1.429584 2.799880 24 C 5.529613 4.940067 3.758688 2.453703 2.423145 25 C 4.145939 3.757884 2.480747 3.720565 1.401787 26 C 3.850916 6.217941 5.724477 10.232288 6.719724 27 C 4.874141 7.224341 6.535191 10.465614 7.335672 28 C 6.135558 8.524589 7.894673 11.801700 8.721204 29 C 6.577724 8.974611 8.533144 12.848773 9.512173 30 C 5.862137 8.191382 7.934860 12.668072 9.052329 31 C 4.509229 6.818427 6.572895 11.426590 7.716891 32 H 6.665886 7.779035 6.864812 8.557957 6.900243 33 H 5.689245 7.582681 7.137516 11.107337 7.961238 34 H 2.466638 4.185682 3.161766 7.043487 3.747491 35 H 2.120450 4.265920 4.329911 9.786726 5.693295 36 H 3.493631 1.080804 2.212796 6.608900 2.938401 37 H 4.822399 2.750776 2.726273 4.586718 2.160771 38 H 6.863884 5.083369 4.650501 2.668518 3.409658 39 H 6.173827 5.880128 4.630986 2.672005 3.408928 40 H 3.759306 4.019939 2.676270 4.598504 2.149753 41 H 4.895986 7.126395 6.260858 9.699895 6.873083 42 H 7.646552 10.046674 9.613930 13.866164 10.585828 43 H 6.503837 8.747253 8.633264 13.561151 9.826359 44 H 3.391110 5.109779 4.976286 9.817926 6.080942 45 H 2.538293 3.850225 3.471754 8.060240 4.409705 46 H 2.756695 4.809807 4.181078 8.531090 5.063087 47 H 2.706604 4.538201 4.424812 9.431201 5.598546 48 H 3.435141 5.729691 5.403057 10.201520 6.510775 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789171 2.426604 1.401390 0.000000 25 C 2.415691 2.790516 2.412787 1.386545 0.000000 26 C 7.976197 9.012794 8.974773 7.879110 6.675860 27 C 8.647578 9.547360 9.309395 8.103598 7.030298 28 C 10.033999 10.932694 10.671201 9.445772 8.398305 29 C 10.788715 11.788505 11.654850 10.484004 9.353463 30 C 10.265856 11.368011 11.397482 10.318920 9.096757 31 C 8.907815 10.035784 10.126004 9.097250 7.841156 32 H 7.634070 8.049231 7.780339 7.050055 6.580937 33 H 8.967054 9.908371 9.952669 9.053354 8.018925 34 H 5.060298 5.945080 5.793991 4.688639 3.509326 35 H 6.794749 8.062176 8.387493 7.527529 6.153787 36 H 2.941379 4.260833 5.276343 5.281852 4.282904 37 H 1.085932 2.137028 3.392476 3.874776 3.403108 38 H 2.151531 1.085299 2.155802 3.407508 3.875741 39 H 3.874457 3.407828 2.155227 1.085321 2.151489 40 H 3.396140 3.875252 3.398757 2.147604 1.084782 41 H 8.201435 8.985048 8.615180 7.358642 6.388732 42 H 11.867899 12.855538 12.693218 11.503114 10.395578 43 H 10.993482 12.148487 12.261680 11.228961 9.973416 44 H 7.021573 8.176143 8.502090 7.743451 6.516475 45 H 5.322092 6.427476 6.749875 6.055245 4.870036 46 H 6.428669 7.406437 7.268696 6.098095 4.871209 47 H 6.816179 7.962372 8.091598 7.103362 5.792932 48 H 7.825539 8.918179 8.899978 7.773660 6.496952 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572388 5.487769 6.306649 7.116611 7.182678 33 H 2.988945 3.376017 3.749991 3.806446 3.456069 34 H 3.193795 3.607866 4.995320 5.875790 5.633271 35 H 2.757390 4.045422 5.007783 5.056973 4.096206 36 H 7.271941 8.299556 9.595162 10.015016 9.187167 37 H 8.269323 9.081929 10.454062 11.093516 10.445959 38 H 9.986061 10.563430 11.949091 12.775636 12.311018 39 H 8.113170 8.152847 9.441055 10.572668 10.549427 40 H 5.869491 6.112733 7.459466 8.461872 8.293724 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711067 3.937458 4.861395 4.910336 3.989869 45 H 3.451606 4.468959 5.684952 6.099127 5.399137 46 H 3.329222 3.690913 4.799308 5.505207 5.269559 47 H 4.015008 4.757675 5.695298 6.020211 5.451468 48 H 2.668043 3.212896 3.981089 4.302043 3.906051 31 32 33 34 35 31 C 0.000000 32 H 6.463665 0.000000 33 H 3.022489 4.157391 0.000000 34 H 4.431300 4.801316 4.800509 0.000000 35 H 2.815132 7.095019 4.787415 3.515783 0.000000 36 H 7.816429 8.573873 8.516922 5.222790 5.213485 37 H 9.065588 8.092960 9.153283 5.585030 6.806886 38 H 10.964959 8.788214 10.748381 6.964971 8.935697 39 H 9.404742 7.114140 9.321491 4.985879 8.067419 40 H 7.095072 6.259782 7.435040 2.745411 5.604994 41 H 3.370409 5.086511 3.913361 3.164201 4.529242 42 H 3.392303 7.889791 4.568613 6.930099 6.067626 43 H 2.136292 7.999136 4.032737 6.554426 4.565134 44 H 2.767155 5.160322 2.733707 3.624811 2.602215 45 H 4.082670 4.580578 3.813319 2.537961 3.037123 46 H 4.264600 7.234554 6.099839 2.666924 3.062577 47 H 4.444954 8.479393 6.764976 3.925716 2.525937 48 H 3.092621 7.762008 5.617831 3.760402 2.483213 36 37 38 39 40 36 H 0.000000 37 H 2.331924 0.000000 38 H 4.731483 2.467790 0.000000 39 H 6.295631 4.960002 4.299971 0.000000 40 H 4.746083 4.296826 4.960497 2.483312 0.000000 41 H 8.201521 8.747592 10.022065 7.306024 5.429844 42 H 11.083504 12.178079 13.846758 11.550385 9.484730 43 H 9.693792 11.089454 13.060252 11.511981 9.211144 44 H 5.998727 7.017153 8.976149 8.271635 6.090814 45 H 4.751133 5.401204 7.237322 6.647760 4.584186 46 H 5.825954 6.875048 8.439868 6.316999 3.971667 47 H 5.437806 7.020686 8.906518 7.507214 5.105189 48 H 6.734555 8.116831 9.916749 8.029636 5.640739 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423510 5.905117 4.471836 0.000000 45 H 4.544609 7.153926 6.047097 1.775766 0.000000 46 H 3.529205 6.471987 6.104842 4.763962 4.384918 47 H 4.925013 6.946859 6.033108 4.946522 4.831966 48 H 3.566446 5.209737 4.607645 4.432772 4.734065 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344500 0.0740612 0.0661404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9141983805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8598511231 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000547 0.000219 -0.000331 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156628 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003978 0.000001346 -0.000029946 2 9 0.000001793 0.000000231 -0.000004628 3 9 0.000007204 -0.000000310 -0.000003908 4 8 0.000000771 0.000001327 -0.000014765 5 7 0.000000528 0.000009689 0.000006262 6 7 0.000000041 0.000001187 -0.000006177 7 7 0.000005843 0.000003614 0.000000764 8 7 -0.000005808 0.000011808 0.000003879 9 7 0.035475069 -0.020834831 0.031754709 10 6 -0.000003165 0.000000850 -0.000001123 11 6 -0.000003094 -0.000005411 0.000002682 12 6 -0.000006404 -0.000008050 0.000001646 13 6 -0.000001457 -0.000014475 0.000000598 14 6 0.000000839 -0.000009872 -0.000002312 15 6 -0.000003436 0.000003533 -0.000002840 16 6 -0.000022888 0.000011877 0.000001024 17 6 0.000029871 -0.000002525 -0.000003736 18 6 -0.000042486 0.000004717 -0.000008425 19 6 -0.034518816 0.020277555 -0.030900447 20 6 0.000093004 -0.000048060 0.000084234 21 6 -0.000080754 0.000048963 -0.000153132 22 6 0.000460662 -0.000214354 -0.000206708 23 6 -0.001132454 0.000664207 -0.001017430 24 6 -0.000086805 -0.000007607 0.000546470 25 6 -0.000142438 0.000082121 -0.000051736 26 6 0.000009096 0.000012511 0.000007256 27 6 -0.000004039 -0.000005061 -0.000003788 28 6 -0.000006047 0.000002223 0.000004164 29 6 0.000001808 -0.000000774 -0.000000769 30 6 -0.000000626 -0.000000079 -0.000000046 31 6 -0.000000850 0.000001626 0.000001896 32 1 -0.000001085 0.000001326 0.000001259 33 1 -0.000001557 0.000001387 0.000001867 34 1 -0.000003960 -0.000001795 0.000016300 35 1 0.000004584 0.000004169 0.000000317 36 1 0.000003110 -0.000001336 -0.000003902 37 1 -0.000014086 0.000005766 -0.000014330 38 1 -0.000011486 0.000001792 0.000018147 39 1 0.000014771 -0.000003911 -0.000013677 40 1 -0.000015034 0.000005860 -0.000006596 41 1 0.000000395 0.000001387 0.000002149 42 1 0.000000974 0.000000783 0.000000071 43 1 0.000000339 0.000000073 -0.000000271 44 1 -0.000000551 -0.000001348 -0.000001251 45 1 -0.000001242 -0.000000746 -0.000001185 46 1 0.000000568 -0.000000726 0.000001275 47 1 0.000000905 0.000000949 -0.000000054 48 1 0.000002373 -0.000001606 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035475069 RMS 0.006044943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970615 RMS 0.003224514 Search for a local minimum. Step number 124 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313763 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64695 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86068 -0.00001 0.00000 -0.00001 -0.00001 1.86067 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26120 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92816 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91478 -0.00001 0.00000 -0.00001 -0.00001 1.91477 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91563 0.00001 0.00000 0.00001 0.00001 1.91564 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11213 -0.00001 0.00000 -0.00001 -0.00001 2.11213 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09495 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08017 0.00003 0.00000 0.00003 0.00003 2.08020 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10488 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08762 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10428 -0.00000 0.00000 -0.00000 -0.00000 -3.10428 D5 1.19099 -0.00000 0.00000 -0.00000 -0.00000 1.19099 D6 -0.92707 -0.00000 0.00000 -0.00000 -0.00000 -0.92707 D7 -3.03059 -0.00000 0.00000 -0.00000 -0.00000 -3.03060 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04828 -0.00000 0.00000 -0.00000 -0.00000 3.04828 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12936 D12 -3.03846 0.00000 0.00000 0.00000 0.00000 -3.03846 D13 0.10602 0.00000 0.00000 0.00000 0.00000 0.10602 D14 -1.58808 0.00000 0.00000 0.00000 0.00000 -1.58808 D15 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 D16 0.50264 0.00000 0.00000 0.00000 0.00000 0.50264 D17 1.42448 0.00000 0.00000 0.00000 0.00000 1.42448 D18 -0.71572 0.00000 0.00000 0.00000 0.00000 -0.71572 D19 -2.76797 0.00000 0.00000 0.00000 0.00000 -2.76797 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13417 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13193 0.00000 0.00000 0.00000 0.00000 3.13194 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D30 0.88139 0.00001 0.00000 0.00001 0.00001 0.88140 D31 3.00783 0.00000 0.00000 0.00000 0.00000 3.00783 D32 -1.16136 0.00000 0.00000 0.00000 0.00000 -1.16136 D33 3.01133 0.00000 0.00000 0.00000 0.00000 3.01133 D34 -1.14541 -0.00000 0.00000 -0.00000 -0.00000 -1.14541 D35 0.96858 0.00000 0.00000 0.00000 0.00000 0.96858 D36 -1.17272 0.00000 0.00000 0.00000 0.00000 -1.17271 D37 0.95373 -0.00000 0.00000 -0.00000 -0.00000 0.95372 D38 3.06772 0.00000 0.00000 0.00000 0.00000 3.06772 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 0.00000 0.00000 0.00000 0.00000 1.09910 D41 -3.11880 -0.00000 0.00000 -0.00000 -0.00000 -3.11880 D42 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05258 0.00000 0.00000 0.00000 0.00000 -1.05258 D48 -0.04934 0.00000 0.00000 0.00000 0.00000 -0.04934 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D50 2.02681 0.00000 0.00000 0.00000 0.00000 2.02681 D51 -1.06783 0.00000 0.00000 0.00000 0.00000 -1.06783 D52 -2.15194 0.00001 0.00000 0.00001 0.00001 -2.15193 D53 1.03661 0.00000 0.00000 0.00000 0.00000 1.03661 D54 0.99801 -0.00000 0.00000 -0.00000 -0.00000 0.99800 D55 3.09725 -0.00000 0.00000 -0.00000 -0.00000 3.09725 D56 -1.08699 -0.00000 0.00000 -0.00000 -0.00000 -1.08699 D57 -1.12088 0.00001 0.00000 0.00001 0.00001 -1.12088 D58 0.97836 0.00000 0.00000 0.00000 0.00000 0.97837 D59 3.07731 0.00000 0.00000 0.00000 0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 -0.00000 0.00000 -0.00000 -0.00000 -1.10019 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33518 0.00001 0.00000 0.00001 0.00001 2.33519 D64 -0.80361 0.00001 0.00000 0.00001 0.00001 -0.80360 D65 -1.81633 0.00001 0.00000 0.00001 0.00001 -1.81632 D66 1.32806 0.00001 0.00000 0.00001 0.00001 1.32807 D67 0.27263 0.00001 0.00000 0.00001 0.00001 0.27264 D68 -2.86616 0.00001 0.00000 0.00001 0.00001 -2.86616 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D71 3.09563 0.00000 0.00000 0.00000 0.00000 3.09563 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84572 0.00000 0.00000 0.00000 0.00000 2.84573 D74 -0.29535 0.00000 0.00000 0.00000 0.00000 -0.29534 D75 -0.31078 0.00001 0.00000 0.00001 0.00001 -0.31077 D76 2.83134 0.00001 0.00000 0.00001 0.00001 2.83134 D77 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D78 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03718 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10390 0.00000 0.00000 0.00000 0.00000 3.10390 D81 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D82 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00338 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09780 -0.00000 0.00000 -0.00000 -0.00000 -3.09780 D102 0.02904 -0.00000 0.00000 -0.00000 -0.00000 0.02904 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03508 0.00000 0.00000 0.00000 0.00000 -0.03508 D106 3.09491 0.00000 0.00000 0.00000 0.00000 3.09491 D107 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.00990 0.00000 0.00000 0.00000 0.00000 -0.00990 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-7.003860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997566 7.963762 6.676999 2 9 0 -2.064148 10.763336 2.811414 3 9 0 2.429633 9.544572 0.020230 4 8 0 1.047324 8.400239 4.456658 5 7 0 1.087707 11.117267 5.117256 6 7 0 2.050065 10.816681 6.013066 7 7 0 2.794066 12.357906 4.529075 8 7 0 -0.522610 7.364702 6.468674 9 7 0 3.816049 4.329367 11.958141 10 6 0 3.047004 11.588674 5.619105 11 6 0 1.552482 12.026565 4.237166 12 6 0 -0.157101 10.397000 5.118652 13 6 0 -0.093897 9.162258 4.175723 14 6 0 -1.385942 8.298924 4.349929 15 6 0 -1.353236 7.072617 3.430875 16 6 0 -1.511586 7.858394 5.779789 17 6 0 -2.202601 7.297262 8.044634 18 6 0 -0.885075 7.047859 7.757311 19 6 0 3.018387 4.798033 11.243927 20 6 0 0.116057 6.480715 8.667194 21 6 0 -0.084901 6.467011 10.054609 22 6 0 0.861575 5.914310 10.902567 23 6 0 2.039089 5.368932 10.371691 24 6 0 2.255235 5.388499 8.987413 25 6 0 1.300209 5.940283 8.147073 26 6 0 0.035792 9.647465 2.740978 27 6 0 1.180995 9.353137 2.001841 28 6 0 1.318342 9.841904 0.710056 29 6 0 0.344974 10.629995 0.110759 30 6 0 -0.802651 10.931302 0.838189 31 6 0 -0.936771 10.439396 2.127221 32 1 0 3.992030 11.601583 6.144070 33 1 0 0.956940 12.408662 3.419968 34 1 0 0.910645 8.008596 5.338882 35 1 0 -2.250700 8.920382 4.099848 36 1 0 -2.740729 7.102383 8.961461 37 1 0 -0.979890 6.912561 10.478563 38 1 0 0.704982 5.908729 11.976505 39 1 0 3.170106 4.968759 8.581490 40 1 0 1.459521 5.953077 7.074126 41 1 0 1.963922 8.753673 2.449655 42 1 0 0.489615 10.996646 -0.899760 43 1 0 -1.595972 11.542611 0.420729 44 1 0 -0.967301 11.065686 4.822404 45 1 0 -0.325757 10.072363 6.147196 46 1 0 -0.459729 6.479586 3.636926 47 1 0 -2.236335 6.447125 3.586895 48 1 0 -1.327607 7.382220 2.382784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863294 0.000000 3 F 8.733042 5.428643 0.000000 4 O 4.634821 4.239376 4.785620 0.000000 5 N 5.391368 3.921271 5.500346 2.796473 0.000000 6 N 5.835969 5.213461 6.138112 3.044189 1.348688 7 N 7.580573 5.394002 5.327039 4.326601 2.190161 8 N 2.554933 5.225190 7.419569 2.754132 4.301302 9 N 9.355461 12.634686 13.100925 8.972742 10.015844 10 C 7.127129 5.889669 5.992237 3.939051 2.076758 11 C 6.569786 4.087607 4.971140 3.667915 1.348109 12 C 4.051831 3.015689 5.780288 2.424032 1.438170 13 C 4.015478 2.882131 4.876730 1.400708 2.470775 14 C 2.850425 2.983340 5.903943 2.437712 3.827634 15 C 3.746369 3.809269 5.661550 2.928736 5.016101 16 C 1.739031 4.189900 7.179757 2.931261 4.220844 17 C 1.716571 6.278489 9.534099 4.965093 5.829932 18 C 2.543339 6.297371 8.779709 4.056774 5.236586 19 C 8.189650 11.511919 12.200313 7.932717 9.010901 20 C 3.981828 7.575242 9.460963 4.720217 5.919778 21 C 4.704480 8.650994 10.792730 6.029624 6.883120 22 C 6.078540 9.876217 11.578552 6.911157 7.784068 23 C 6.764007 10.153518 11.168761 6.720122 7.845862 24 C 6.289826 9.256830 9.885025 5.572914 7.011420 25 C 4.972571 7.940403 8.961700 4.442353 6.002175 26 C 5.246749 2.379050 3.625401 2.349963 2.985555 27 C 6.422449 3.629742 2.350005 2.636666 3.581434 28 C 7.599927 4.087295 1.341355 4.023540 4.593817 29 C 7.835616 3.621489 2.352051 4.934768 5.084693 30 C 6.907652 2.348021 3.611058 4.787693 4.681715 31 C 5.574596 1.357952 4.070971 3.677101 3.674007 32 H 7.897608 6.963229 6.646337 4.665539 3.118333 33 H 6.782589 3.493481 4.682954 4.141298 2.136724 34 H 4.131184 4.777664 5.740610 0.974877 3.121586 35 H 2.848620 2.256401 6.240065 3.357801 4.123880 36 H 2.454935 7.189118 10.613319 6.027191 6.749380 37 H 4.430342 8.648078 11.310573 6.525805 7.120261 38 H 6.783568 10.734719 12.615320 7.929246 8.621174 39 H 7.115990 9.709187 9.735581 5.770225 7.358087 40 H 4.905731 7.329772 7.974798 3.606890 5.535020 41 H 6.565879 4.516079 2.597020 2.234531 3.670208 42 H 8.875027 4.510982 2.592020 5.978593 6.047872 43 H 7.342584 2.557701 4.511991 5.757624 5.425903 44 H 4.145290 2.310535 6.075675 3.361115 2.076694 45 H 3.444626 3.824511 6.738728 2.745773 2.037273 46 H 4.229118 4.648241 5.551850 2.575282 5.108230 47 H 3.525395 4.388701 6.639768 3.918361 5.933084 48 H 4.644054 3.486855 4.937031 3.313248 5.221269 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329249 6.300355 0.000000 9 N 8.974846 10.986033 7.627022 0.000000 10 C 1.321010 1.357889 5.595164 9.668110 0.000000 11 C 2.205726 1.317774 5.569435 11.134813 2.082091 12 C 2.418199 3.591955 3.339310 9.968987 3.454972 13 C 3.272540 4.321731 2.944933 9.960449 4.223282 14 C 4.572884 5.829228 2.471274 10.035088 5.664298 15 C 5.680509 6.807381 3.162827 10.342205 6.674222 16 C 4.635864 6.352050 1.302447 8.888743 5.892500 17 C 5.882070 7.933219 2.304466 7.768403 7.201234 18 C 5.085416 7.221786 1.375629 6.865693 6.375906 19 C 8.032663 10.113913 6.475298 1.168766 8.817723 20 C 5.439244 7.670537 2.454143 5.398942 6.631179 21 C 6.309657 8.574534 3.722414 4.838426 7.464179 22 C 7.025167 9.266923 4.866108 3.514996 8.055401 23 C 6.976797 9.140673 5.077296 2.599059 7.892284 24 C 6.193060 8.290944 4.238613 3.518967 7.100322 25 C 5.375455 7.517141 2.858087 4.842391 6.430104 26 C 4.016332 4.260500 4.406647 11.292856 4.595575 27 C 4.357427 4.244708 5.177717 11.459045 4.643729 28 C 5.441280 4.805510 6.533553 12.772863 5.489831 29 C 6.146496 5.339030 7.199856 13.860258 6.209824 30 C 5.910201 5.347355 6.670939 13.732126 6.173260 31 C 4.915621 4.834121 5.336056 12.512743 5.420753 32 H 2.098681 2.148337 6.199880 9.312331 1.081124 33 H 3.233185 2.146561 6.076612 12.097517 3.142762 34 H 3.104536 4.808280 1.935265 8.111270 4.178458 35 H 5.074735 6.119679 3.319303 10.937808 6.123202 36 H 6.740976 8.826128 3.347066 7.724057 8.049597 37 H 6.660589 8.904546 4.061126 5.644739 7.854696 38 H 7.839633 10.070769 5.827782 3.489049 8.841006 39 H 6.484558 8.435815 4.882692 3.496833 7.253562 40 H 5.012907 7.019981 2.507609 5.660676 6.033005 41 H 4.118413 4.243068 4.925911 10.649703 4.388134 42 H 7.089045 6.052749 8.277043 14.860801 7.027542 43 H 6.715266 6.067590 7.428639 14.643523 6.970113 44 H 3.253333 3.987951 4.074953 10.916830 4.125881 45 H 2.493298 4.192293 2.733775 9.159894 3.735452 46 H 5.545764 6.777740 2.967521 9.599393 6.506074 47 H 6.584265 7.818566 3.476126 10.544858 7.647161 48 H 6.031843 6.808245 4.164472 11.290021 6.877881 11 12 13 14 15 11 C 0.000000 12 C 2.520947 0.000000 13 C 3.304330 1.554894 0.000000 14 C 4.747879 2.550080 1.563673 0.000000 15 C 5.799560 3.915463 2.550947 1.532827 0.000000 16 C 5.398319 2.952330 2.506577 1.501451 2.481918 17 C 7.138891 4.727982 4.784695 3.914218 4.696664 18 C 6.566629 4.325415 4.233724 3.664190 4.351763 19 C 10.173262 8.885446 8.870867 8.898402 9.237348 20 C 7.241886 5.291885 5.235271 4.919417 5.470667 21 C 8.211717 6.309809 6.467282 6.131231 6.771210 22 C 9.069983 7.388226 7.530772 7.326308 7.878657 23 C 9.066049 7.595994 7.571589 7.521789 7.911089 24 C 8.192840 6.772869 6.550728 6.575333 6.836112 25 C 7.238359 5.581882 5.300592 5.215064 5.528605 26 C 3.193595 2.500469 1.520111 2.535470 3.005860 27 C 3.504554 3.548896 2.527361 3.635113 3.696652 28 C 4.155487 4.681964 3.803576 4.789845 4.712657 29 C 4.520589 5.038389 4.344053 5.138143 5.153835 30 C 4.277768 4.361718 3.843304 4.427410 4.681305 31 C 3.628685 3.091657 2.556928 3.118301 3.634303 32 H 3.125426 4.440472 5.149709 6.561180 7.512977 33 H 1.080963 2.858916 3.494934 4.821190 5.814672 34 H 4.215425 2.625463 1.921712 2.517266 3.105109 35 H 4.912374 2.757086 2.171649 1.093873 2.160371 36 H 8.062146 5.683029 5.843979 4.953119 5.702052 37 H 8.457007 6.445692 6.750697 6.296590 7.059385 38 H 9.901694 8.241233 8.489750 8.261336 8.866718 39 H 8.444080 7.247575 6.902893 7.053629 7.170472 40 H 6.704047 5.117206 4.594855 4.584857 4.736903 41 H 3.751840 3.784549 2.716777 3.878070 3.846073 42 H 5.345880 6.082689 5.428259 6.193113 6.127683 43 H 4.971134 5.045123 4.692792 5.099434 5.394511 44 H 2.759546 1.091480 2.191818 2.837863 4.246163 45 H 3.315856 1.091667 2.183748 2.738475 4.175235 46 H 5.931126 4.199194 2.760591 2.162460 1.092016 47 H 6.775554 4.719217 3.508376 2.175902 1.093365 48 H 5.770926 4.236031 2.811620 2.171038 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.227123 1.371361 0.000000 19 C 7.729377 6.613648 5.696949 0.000000 20 C 3.589474 2.535844 1.466903 4.230188 0.000000 21 C 4.716509 3.035452 2.501048 3.718920 1.401960 22 C 5.971114 4.412427 3.772049 2.452436 2.423532 23 C 6.315874 5.208223 4.266674 1.430296 2.799897 24 C 5.529753 4.940092 3.758746 2.454161 2.423130 25 C 4.146006 3.757867 2.480747 3.721206 1.401717 26 C 3.850912 6.217927 5.724469 10.232937 6.719730 27 C 4.874130 7.224313 6.535166 10.466190 7.335655 28 C 6.135552 8.524569 7.894653 11.802255 8.721188 29 C 6.577726 8.974609 8.533140 12.849371 9.512176 30 C 5.862147 8.191395 7.934871 12.668730 9.052351 31 C 4.509239 6.818438 6.572907 11.427273 7.716919 32 H 6.665880 7.778996 6.864773 8.558318 6.900189 33 H 5.689228 7.582654 7.137491 11.107906 7.961220 34 H 2.466609 4.185617 3.161713 7.044136 3.747459 35 H 2.120451 4.265931 4.329932 9.787487 5.693343 36 H 3.493620 1.080801 2.212781 6.609622 2.938417 37 H 4.822425 2.750824 2.726263 4.587290 2.160706 38 H 6.863939 5.083471 4.650537 2.668738 3.409625 39 H 6.173957 5.880146 4.631028 2.672216 3.408896 40 H 3.759391 4.019932 2.676270 4.599068 2.149689 41 H 4.895965 7.126348 6.260815 9.700423 6.873044 42 H 7.646555 10.046674 9.613926 13.866745 10.585829 43 H 6.503853 8.747280 8.633285 13.561831 9.826394 44 H 3.391100 5.109770 4.976282 9.818612 6.080956 45 H 2.538274 3.850195 3.471733 8.060926 4.409708 46 H 2.756696 4.809790 4.181080 8.531786 5.063114 47 H 2.706608 4.538205 4.424834 9.431954 5.598599 48 H 3.435147 5.729692 5.403071 10.202232 6.510813 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788966 2.426228 1.401188 0.000000 25 C 2.415505 2.790309 2.412739 1.386619 0.000000 26 C 7.976155 9.012763 8.974787 7.879255 6.675912 27 C 8.647502 9.547277 9.309383 8.103738 7.030339 28 C 10.033925 10.932608 10.671182 9.445910 8.398344 29 C 10.788669 11.788455 11.654850 10.484148 9.353513 30 C 10.265839 11.368006 11.397504 10.319069 9.096817 31 C 8.907806 10.035793 10.126037 9.097400 7.841219 32 H 7.633971 8.049107 7.780276 7.050069 6.580899 33 H 8.967001 9.908330 9.952653 9.053436 8.018933 34 H 5.060206 5.945001 5.793995 4.688775 3.509361 35 H 6.794769 8.062240 8.387556 7.527678 6.153858 36 H 2.941444 4.260987 5.276387 5.281830 4.282860 37 H 1.085936 2.137119 3.392410 3.874575 3.402944 38 H 2.151576 1.085309 2.155609 3.407139 3.875545 39 H 3.874262 3.407460 2.155031 1.085331 2.151532 40 H 3.395974 3.875049 3.398684 2.147690 1.084784 41 H 8.201331 8.984925 8.615148 7.358773 6.388759 42 H 11.867850 12.855482 12.693212 11.503256 10.395626 43 H 10.993484 12.148508 12.261714 11.229112 9.973481 44 H 7.021568 8.176176 8.502116 7.743545 6.516501 45 H 5.322072 6.427497 6.749897 6.055323 4.870047 46 H 6.428631 7.406411 7.268748 6.098295 4.871309 47 H 6.816186 7.962412 8.091675 7.103554 5.793035 48 H 7.825524 8.918183 8.900034 7.773854 6.497047 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824715 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572381 5.487759 6.306630 7.116590 7.182661 33 H 2.988938 3.376021 3.749997 3.806445 3.456058 34 H 3.193800 3.607869 4.995324 5.875796 5.633279 35 H 2.757394 4.045423 5.007790 5.056988 4.096226 36 H 7.271926 8.299526 9.595140 10.015015 9.187182 37 H 8.269312 9.081886 10.454025 11.093509 10.445981 38 H 9.986036 10.563355 11.949015 12.775598 12.311023 39 H 8.113309 8.152982 9.441189 10.572807 10.549570 40 H 5.869555 6.112779 7.459511 8.461930 8.293797 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909121 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711066 3.937458 4.861400 4.910345 3.989880 45 H 3.451605 4.468955 5.684951 6.099131 5.399144 46 H 3.329222 3.690904 4.799301 5.505206 5.269564 47 H 4.015010 4.757672 5.695301 6.020222 5.451484 48 H 2.668050 3.212898 3.981094 4.302053 3.906064 31 32 33 34 35 31 C 0.000000 32 H 6.463655 0.000000 33 H 3.022473 4.157389 0.000000 34 H 4.431309 4.801335 4.800516 0.000000 35 H 2.815150 7.095024 4.787410 3.515773 0.000000 36 H 7.816441 8.573829 8.516895 5.222723 5.213494 37 H 9.065613 8.092882 9.153262 5.584957 6.806931 38 H 10.964976 8.788093 10.748347 6.964897 8.935762 39 H 9.404887 7.114136 9.321565 4.986009 8.067563 40 H 7.095150 6.259731 7.435055 2.745451 5.605085 41 H 3.370408 5.086504 3.913370 3.164200 4.529236 42 H 3.392304 7.889766 4.568614 6.930105 6.067643 43 H 2.136292 7.999118 4.032721 6.554435 4.565159 44 H 2.767161 5.160325 2.733700 3.624807 2.602217 45 H 4.082676 4.580591 3.813316 2.537951 3.037120 46 H 4.264607 7.234555 6.099833 2.666917 3.062575 47 H 4.444968 8.479393 6.764968 3.925701 2.525931 48 H 3.092635 7.762012 5.617831 3.760403 2.483215 36 37 38 39 40 36 H 0.000000 37 H 2.331993 0.000000 38 H 4.731620 2.467854 0.000000 39 H 6.295610 4.959810 4.299594 0.000000 40 H 4.746055 4.296688 4.960304 2.483370 0.000000 41 H 8.201471 8.747519 10.021952 7.306152 5.429871 42 H 11.083505 12.178072 13.846714 11.550522 9.484786 43 H 9.693822 11.089497 13.060283 11.512126 9.211223 44 H 5.998718 7.017175 8.976186 8.271722 6.090853 45 H 4.751101 5.401202 7.237342 6.647828 4.584205 46 H 5.825934 6.875030 8.439846 6.317199 3.971785 47 H 5.437806 7.020711 8.906558 7.507406 5.105313 48 H 6.734554 8.116842 9.916758 8.029830 5.640854 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423507 5.905128 4.471849 0.000000 45 H 4.544600 7.153931 6.047107 1.775765 0.000000 46 H 3.529188 6.471986 6.104850 4.763959 4.384911 47 H 4.925001 6.946871 6.033129 4.946518 4.831956 48 H 3.566443 5.209747 4.607660 4.432774 4.734065 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343034 0.0740071 0.0660877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0280026001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9736362943 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245584 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002737 -0.000014395 0.000003145 2 9 -0.000001063 -0.000001652 0.000000337 3 9 -0.000000667 0.000001353 0.000001817 4 8 -0.000003819 -0.000009001 -0.000000563 5 7 -0.000006499 0.000007133 0.000005213 6 7 0.000001184 -0.000003581 -0.000001264 7 7 -0.000002673 -0.000000475 0.000000458 8 7 0.000002011 -0.000001052 -0.000000493 9 7 -0.009855482 0.005789715 -0.008822138 10 6 -0.000000294 0.000000381 0.000001207 11 6 0.000000632 0.000000210 -0.000001505 12 6 -0.000000138 -0.000004136 -0.000000201 13 6 0.000003162 -0.000005049 -0.000001743 14 6 -0.000000735 -0.000006292 -0.000004902 15 6 -0.000005288 -0.000002092 0.000000303 16 6 0.000008939 0.000003373 0.000001533 17 6 -0.000005441 0.000009804 0.000003385 18 6 0.000010759 -0.000008188 -0.000000575 19 6 0.009589289 -0.005632924 0.008586111 20 6 -0.000025887 0.000015183 -0.000022948 21 6 0.000017589 -0.000023196 0.000041088 22 6 -0.000128149 0.000060893 0.000057501 23 6 0.000314204 -0.000184921 0.000282935 24 6 0.000024165 0.000002340 -0.000151490 25 6 0.000044903 -0.000011701 0.000015499 26 6 0.000005819 0.000011904 0.000003991 27 6 -0.000002704 -0.000006965 -0.000002177 28 6 0.000002653 0.000000212 -0.000000712 29 6 -0.000000098 -0.000000169 0.000000027 30 6 0.000000433 -0.000000543 -0.000000368 31 6 0.000001764 0.000001394 0.000000069 32 1 -0.000001320 0.000001296 0.000001341 33 1 -0.000001393 0.000002018 0.000001625 34 1 0.000005117 0.000008942 -0.000000283 35 1 0.000004035 0.000005587 0.000000487 36 1 -0.000001532 0.000000068 0.000000085 37 1 0.000002019 -0.000004761 0.000003591 38 1 0.000001592 -0.000001915 -0.000005264 39 1 -0.000003475 0.000002402 0.000004361 40 1 0.000004092 -0.000003172 0.000001929 41 1 0.000001416 0.000001772 0.000000480 42 1 0.000000964 0.000000725 0.000000386 43 1 0.000000520 0.000000017 -0.000000121 44 1 -0.000001264 -0.000001732 -0.000001666 45 1 -0.000000059 0.000002240 0.000001037 46 1 0.000000727 -0.000000585 0.000000057 47 1 0.000000636 -0.000000496 -0.000001966 48 1 0.000002094 0.000000029 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855482 RMS 0.001679441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438763 RMS 0.000895855 Search for a local minimum. Step number 125 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313894 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64695 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54865 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46126 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86067 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26120 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92816 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91477 0.00000 0.00000 0.00001 0.00001 1.91478 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89028 A30 1.91564 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11213 0.00000 0.00000 0.00000 0.00000 2.11213 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08020 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09203 A61 2.08762 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10349 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00847 D4 -3.10428 -0.00000 0.00000 -0.00000 -0.00000 -3.10428 D5 1.19099 -0.00001 0.00000 -0.00002 -0.00002 1.19097 D6 -0.92707 -0.00001 0.00000 -0.00002 -0.00002 -0.92709 D7 -3.03060 -0.00000 0.00000 -0.00002 -0.00002 -3.03061 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04828 -0.00000 0.00000 -0.00001 -0.00001 3.04827 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12936 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03846 0.00000 0.00000 0.00001 0.00001 -3.03845 D13 0.10602 0.00000 0.00000 0.00001 0.00001 0.10603 D14 -1.58808 0.00000 0.00000 0.00001 0.00001 -1.58807 D15 2.55490 0.00000 0.00000 0.00001 0.00001 2.55491 D16 0.50264 0.00000 0.00000 0.00001 0.00001 0.50266 D17 1.42448 0.00000 0.00000 0.00000 0.00000 1.42449 D18 -0.71572 0.00000 0.00000 0.00000 0.00000 -0.71572 D19 -2.76797 0.00000 0.00000 0.00000 0.00000 -2.76797 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13194 0.00000 0.00000 0.00001 0.00001 3.13194 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D30 0.88140 0.00000 0.00000 0.00000 0.00000 0.88140 D31 3.00783 0.00000 0.00000 0.00000 0.00000 3.00784 D32 -1.16136 -0.00000 0.00000 -0.00000 -0.00000 -1.16136 D33 3.01133 0.00000 0.00000 0.00000 0.00000 3.01133 D34 -1.14541 0.00000 0.00000 0.00001 0.00001 -1.14541 D35 0.96858 0.00000 0.00000 0.00000 0.00000 0.96858 D36 -1.17271 0.00000 0.00000 0.00000 0.00000 -1.17271 D37 0.95372 0.00000 0.00000 0.00001 0.00001 0.95373 D38 3.06772 0.00000 0.00000 0.00000 0.00000 3.06772 D39 -1.02029 0.00000 0.00000 0.00001 0.00001 -1.02029 D40 1.09910 0.00000 0.00000 0.00000 0.00000 1.09910 D41 -3.11880 0.00000 0.00000 0.00001 0.00001 -3.11880 D42 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D45 1.04593 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05258 0.00000 0.00000 0.00000 0.00000 -1.05257 D48 -0.04934 0.00000 0.00000 0.00001 0.00001 -0.04932 D49 3.13921 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02681 0.00000 0.00000 0.00001 0.00001 2.02683 D51 -1.06783 0.00000 0.00000 0.00000 0.00000 -1.06782 D52 -2.15193 0.00000 0.00000 0.00001 0.00001 -2.15192 D53 1.03661 0.00000 0.00000 0.00000 0.00000 1.03662 D54 0.99800 0.00000 0.00000 0.00001 0.00001 0.99801 D55 3.09725 0.00000 0.00000 0.00001 0.00001 3.09726 D56 -1.08699 0.00000 0.00000 0.00001 0.00001 -1.08698 D57 -1.12088 -0.00000 0.00000 -0.00000 -0.00000 -1.12088 D58 0.97837 -0.00000 0.00000 -0.00000 -0.00000 0.97836 D59 3.07731 -0.00000 0.00000 -0.00000 -0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 0.00000 0.00000 0.00000 0.00000 -1.10019 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33519 0.00001 0.00000 0.00003 0.00003 2.33523 D64 -0.80360 0.00001 0.00000 0.00002 0.00002 -0.80358 D65 -1.81632 0.00001 0.00000 0.00004 0.00004 -1.81629 D66 1.32807 0.00001 0.00000 0.00002 0.00002 1.32809 D67 0.27264 0.00001 0.00000 0.00003 0.00003 0.27267 D68 -2.86616 0.00001 0.00000 0.00002 0.00002 -2.86613 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01435 D70 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D71 3.09563 0.00000 0.00000 0.00000 0.00000 3.09563 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84573 0.00001 0.00000 0.00004 0.00004 2.84577 D74 -0.29534 0.00001 0.00000 0.00004 0.00004 -0.29530 D75 -0.31077 0.00001 0.00000 0.00004 0.00004 -0.31073 D76 2.83134 0.00001 0.00000 0.00004 0.00004 2.83139 D77 3.12843 0.00000 0.00000 0.00000 0.00000 3.12843 D78 -0.03718 0.00000 0.00000 0.00000 0.00000 -0.03717 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10390 0.00000 0.00000 0.00000 0.00000 3.10390 D81 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D82 0.00338 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13731 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11073 -0.00000 0.00000 -0.00000 -0.00000 -3.11073 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01085 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12726 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09780 -0.00000 0.00000 -0.00001 -0.00001 -3.09781 D102 0.02904 -0.00000 0.00000 -0.00001 -0.00001 0.02903 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03508 0.00000 0.00000 0.00000 0.00000 -0.03508 D106 3.09491 0.00000 0.00000 0.00001 0.00001 3.09492 D107 -3.13101 -0.00000 0.00000 -0.00001 -0.00001 -3.13101 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00990 0.00000 0.00000 0.00000 0.00000 -0.00989 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033013 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.137604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997031 7.963265 6.677596 2 9 0 -2.064058 10.762979 2.812036 3 9 0 2.429498 9.544481 0.020379 4 8 0 1.047702 8.400049 4.456945 5 7 0 1.087979 11.117068 5.117571 6 7 0 2.050440 10.816514 6.013284 7 7 0 2.794213 12.357807 4.529250 8 7 0 -0.522034 7.364405 6.469108 9 7 0 3.798579 4.340248 11.941652 10 6 0 3.047300 11.588568 5.619241 11 6 0 1.552620 12.026409 4.237452 12 6 0 -0.156783 10.396730 5.119073 13 6 0 -0.093592 9.162003 4.176122 14 6 0 -1.385575 8.298591 4.350430 15 6 0 -1.352876 7.072293 3.431362 16 6 0 -1.511084 7.858030 5.780294 17 6 0 -2.201951 7.296811 8.045169 18 6 0 -0.884415 7.047517 7.757755 19 6 0 3.018906 4.798256 11.243652 20 6 0 0.116790 6.480451 8.667553 21 6 0 -0.084169 6.466691 10.055042 22 6 0 0.862294 5.914106 10.902965 23 6 0 2.040000 5.368804 10.371913 24 6 0 2.256142 5.388440 8.987431 25 6 0 1.301018 5.940151 8.147276 26 6 0 0.035936 9.647230 2.741371 27 6 0 1.181079 9.352965 2.002114 28 6 0 1.318266 9.841749 0.710319 29 6 0 0.344793 10.629793 0.111129 30 6 0 -0.802772 10.931035 0.838679 31 6 0 -0.936733 10.439112 2.127721 32 1 0 3.992375 11.601517 6.144115 33 1 0 0.956980 12.408492 3.420319 34 1 0 0.911138 8.008404 5.339176 35 1 0 -2.250388 8.920005 4.100427 36 1 0 -2.740014 7.101879 8.962026 37 1 0 -0.979196 6.912135 10.479017 38 1 0 0.705733 5.908469 11.976897 39 1 0 3.171026 4.968821 8.581438 40 1 0 1.460245 5.953023 7.074321 41 1 0 1.964085 8.753540 2.449842 42 1 0 0.489311 10.996459 -0.899403 43 1 0 -1.596170 11.542303 0.421305 44 1 0 -0.967051 11.065371 4.822907 45 1 0 -0.325324 10.072072 6.147629 46 1 0 -0.459320 6.479308 3.637335 47 1 0 -2.235928 6.446750 3.587444 48 1 0 -1.327347 7.381911 2.383274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863270 0.000000 3 F 8.733041 5.428641 0.000000 4 O 4.634861 4.239365 4.785625 0.000000 5 N 5.391424 3.921251 5.500370 2.796470 0.000000 6 N 5.836034 5.213439 6.138132 3.044170 1.348690 7 N 7.580627 5.393987 5.327076 4.326590 2.190158 8 N 2.554938 5.225163 7.419595 2.754167 4.301312 9 N 9.328283 12.608405 13.079571 8.948193 9.992034 10 C 7.127192 5.889650 5.992264 3.939032 2.076758 11 C 6.569837 4.087595 4.971176 3.667916 1.348110 12 C 4.051883 3.015668 5.780299 2.424032 1.438166 13 C 4.015507 2.882116 4.876728 1.400709 2.470772 14 C 2.850428 2.983322 5.903928 2.437719 3.827635 15 C 3.746347 3.809266 5.661526 2.928742 5.016102 16 C 1.739041 4.189877 7.179758 2.931283 4.220860 17 C 1.716557 6.278457 9.534128 4.965152 5.829994 18 C 2.543321 6.297329 8.779741 4.056818 5.236617 19 C 8.188873 11.511151 12.199832 7.932084 9.010257 20 C 3.981777 7.575172 9.461000 4.720242 5.919781 21 C 4.704427 8.650965 10.792858 6.029734 6.883209 22 C 6.078419 9.876145 11.578706 6.911256 7.784121 23 C 6.763940 10.153431 11.168807 6.720115 7.845827 24 C 6.289744 9.256636 9.884875 5.572739 7.011248 25 C 4.972542 7.940290 8.961647 4.442276 6.002081 26 C 5.246760 2.379047 3.625396 2.349962 2.985556 27 C 6.422461 3.629742 2.350001 2.636671 3.581452 28 C 7.599927 4.087297 1.341351 4.023544 4.593836 29 C 7.835602 3.621492 2.352049 4.934770 5.084705 30 C 6.907632 2.348025 3.611055 4.787691 4.681716 31 C 5.574586 1.357954 4.070966 3.677097 3.674001 32 H 7.897675 6.963209 6.646362 4.665516 3.118333 33 H 6.782632 3.493479 4.682997 4.141309 2.136726 34 H 4.131245 4.777648 5.740606 0.974868 3.121567 35 H 2.848618 2.256374 6.240040 3.357805 4.123877 36 H 2.454926 7.189085 10.613351 6.027254 6.749453 37 H 4.430274 8.648036 11.310683 6.525914 7.120378 38 H 6.783453 10.734649 12.615478 7.929350 8.621251 39 H 7.115914 9.708984 9.735413 5.770033 7.357881 40 H 4.905687 7.329629 7.974717 3.606769 5.534873 41 H 6.565904 4.516079 2.597016 2.234541 3.670232 42 H 8.875008 4.510985 2.592019 5.978595 6.047885 43 H 7.342554 2.557706 4.511988 5.757622 5.425900 44 H 4.145328 2.310513 6.075684 3.361115 2.076691 45 H 3.444699 3.824491 6.738738 2.745774 2.037268 46 H 4.229101 4.648241 5.551840 2.575291 5.108234 47 H 3.525356 4.388694 6.639736 3.918372 5.933087 48 H 4.644031 3.486862 4.936990 3.313242 5.221262 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329255 6.300367 0.000000 9 N 8.952294 10.965114 7.600129 0.000000 10 C 1.321010 1.357890 5.595174 9.647561 0.000000 11 C 2.205731 1.317772 5.569449 11.111980 2.082093 12 C 2.418194 3.591948 3.339311 9.943513 3.454966 13 C 3.272528 4.321722 2.944946 9.934877 4.223270 14 C 4.572878 5.829223 2.471276 10.008526 5.664292 15 C 5.680498 6.807376 3.162836 10.316327 6.674211 16 C 4.635877 6.352062 1.302440 8.861696 5.892513 17 C 5.882150 7.933286 2.304486 7.741460 7.201314 18 C 5.085458 7.221824 1.375627 6.838475 6.375952 19 C 8.032067 10.113383 6.474538 1.142307 8.817207 20 C 5.439264 7.670559 2.454105 5.371756 6.631210 21 C 6.309780 8.574655 3.722437 4.812151 7.464318 22 C 7.025259 9.267030 4.866088 3.489652 8.055526 23 C 6.976768 9.140663 5.077236 2.571888 7.892274 24 C 6.192887 8.290777 4.238472 3.493600 7.100155 25 C 5.375358 7.517052 2.858018 4.816097 6.430013 26 C 4.016325 4.260497 4.406659 11.267951 4.595568 27 C 4.357435 4.244725 5.177741 11.435605 4.643738 28 C 5.441293 4.805538 6.533574 12.749953 5.489849 29 C 6.146505 5.339052 7.199865 13.836484 6.209838 30 C 5.910200 5.347363 6.670937 13.707185 6.173263 31 C 4.915611 4.834117 5.336051 12.487296 5.420745 32 H 2.098681 2.148339 6.199890 9.293816 1.081124 33 H 3.233190 2.146560 6.076629 12.074120 3.142765 34 H 3.104499 4.808250 1.935320 8.086122 4.178420 35 H 5.074729 6.119671 3.319299 10.910957 6.123195 36 H 6.741071 8.826209 3.347087 7.697921 8.049695 37 H 6.660753 8.904701 4.061146 5.619701 7.854878 38 H 7.839759 10.070907 5.827770 3.467889 8.841167 39 H 6.484338 8.435600 4.882566 3.475625 7.253342 40 H 5.012751 7.019838 2.507530 5.635581 6.032857 41 H 4.118426 4.243088 4.925950 10.627181 4.388146 42 H 7.089057 6.052777 8.277052 14.837422 7.027561 43 H 6.715263 6.067595 7.428629 14.618184 6.970114 44 H 3.253333 3.987949 4.074944 10.891053 4.125881 45 H 2.493289 4.192284 2.733772 9.134062 3.735443 46 H 5.545753 6.777739 2.967536 9.574287 6.506064 47 H 6.584260 7.818562 3.476135 10.518813 7.647155 48 H 6.031825 6.808232 4.164478 11.264521 6.877862 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304330 1.554895 0.000000 14 C 4.747882 2.550084 1.563676 0.000000 15 C 5.799565 3.915467 2.550951 1.532828 0.000000 16 C 5.398336 2.952345 2.506590 1.501451 2.481913 17 C 7.138950 4.728028 4.784730 3.914222 4.696654 18 C 6.566661 4.325427 4.233739 3.664179 4.351752 19 C 10.172660 8.884727 8.870169 8.897657 9.236644 20 C 7.241896 5.291862 5.235259 4.919379 5.470640 21 C 8.211814 6.309855 6.467340 6.131241 6.771226 22 C 9.070052 7.388223 7.530801 7.326281 7.878656 23 C 9.066027 7.595934 7.571551 7.521733 7.911051 24 C 8.192671 6.772693 6.550551 6.575170 6.835955 25 C 7.238271 5.581783 5.300503 5.214984 5.528539 26 C 3.193601 2.500471 1.520110 2.535466 3.005858 27 C 3.504580 3.548908 2.527363 3.635107 3.696639 28 C 4.155517 4.681974 3.803576 4.789833 4.712638 29 C 4.520611 5.038392 4.344049 5.138127 5.153818 30 C 4.277778 4.361715 3.843298 4.427394 4.681293 31 C 3.628686 3.091651 2.556920 3.118289 3.634298 32 H 3.125428 4.440466 5.149695 6.561172 7.512963 33 H 1.080963 2.858919 3.494944 4.821199 5.814687 34 H 4.215408 2.625453 1.921710 2.517283 3.105127 35 H 4.912371 2.757088 2.171649 1.093873 2.160374 36 H 8.062215 5.683082 5.844017 4.953124 5.702041 37 H 8.457128 6.445756 6.750754 6.296585 7.059371 38 H 9.901788 8.241248 8.489788 8.261311 8.866709 39 H 8.443873 7.247377 6.902703 7.053467 7.170325 40 H 6.703907 5.117060 4.594727 4.584752 4.736830 41 H 3.751870 3.784566 2.716785 3.878070 3.846063 42 H 5.345905 6.082693 5.428256 6.193096 6.127663 43 H 4.971138 5.045116 4.692784 5.099416 5.394500 44 H 2.759546 1.091480 2.191819 2.837863 4.246166 45 H 3.315853 1.091667 2.183750 2.738484 4.175242 46 H 5.931136 4.199199 2.760598 2.162462 1.092016 47 H 6.775559 4.719224 3.508382 2.175905 1.093365 48 H 5.770923 4.236030 2.811616 2.171036 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227105 1.371369 0.000000 19 C 7.728603 6.612898 5.696189 0.000000 20 C 3.589424 2.535817 1.466871 4.229461 0.000000 21 C 4.716501 3.035405 2.501056 3.718272 1.402034 22 C 5.971057 4.412308 3.771997 2.451971 2.423548 23 C 6.315806 5.208176 4.266627 1.429584 2.799881 24 C 5.529611 4.940074 3.758689 2.453703 2.423146 25 C 4.145936 3.757891 2.480747 3.720565 1.401788 26 C 3.850916 6.217948 5.724479 10.232274 6.719722 27 C 4.874137 7.224346 6.535194 10.465611 7.335675 28 C 6.135552 8.524591 7.894675 11.801699 8.721207 29 C 6.577719 8.974613 8.533144 12.848765 9.512173 30 C 5.862134 8.191385 7.934859 12.668057 9.052324 31 C 4.509229 6.818433 6.572894 11.426571 7.716885 32 H 6.665893 7.779085 6.864826 8.557878 6.900233 33 H 5.689247 7.582702 7.137517 11.107285 7.961223 34 H 2.466648 4.185700 3.161778 7.043477 3.747496 35 H 2.120451 4.265922 4.329912 9.786722 5.693294 36 H 3.493630 1.080804 2.212797 6.608908 2.938404 37 H 4.822408 2.750767 2.726275 4.586717 2.160772 38 H 6.863888 5.083365 4.650501 2.668519 3.409659 39 H 6.173823 5.880136 4.630986 2.672005 3.408929 40 H 3.759302 4.019949 2.676272 4.598503 2.149753 41 H 4.895982 7.126401 6.260863 9.699897 6.873090 42 H 7.646546 10.046674 9.613930 13.866158 10.585828 43 H 6.503835 8.747256 8.633261 13.561132 9.826352 44 H 3.391105 5.109794 4.976274 9.817868 6.080913 45 H 2.538296 3.850255 3.471746 8.060177 4.409674 46 H 2.756692 4.809790 4.181080 8.531122 5.063102 47 H 2.706603 4.538180 4.424817 9.431243 5.598565 48 H 3.435141 5.729680 5.403060 10.201543 6.510786 21 22 23 24 25 21 C 0.000000 22 C 1.385683 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789171 2.426604 1.401390 0.000000 25 C 2.415690 2.790515 2.412787 1.386545 0.000000 26 C 7.976217 9.012807 8.974763 7.879078 6.675828 27 C 8.647605 9.547383 9.309394 8.103572 7.030271 28 C 10.034026 10.932717 10.671201 9.445748 8.398279 29 C 10.788736 11.788521 11.654845 10.483977 9.353437 30 C 10.265871 11.368020 11.397469 10.318889 9.096727 31 C 8.907828 10.035790 10.125989 9.097217 7.841124 32 H 7.634134 8.049267 7.780279 7.049913 6.580815 33 H 8.967081 9.908380 9.952627 9.053269 8.018848 34 H 5.060326 5.945100 5.793984 4.688604 3.509288 35 H 6.794754 8.062179 8.387490 7.527521 6.153780 36 H 2.941371 4.260830 5.276350 5.281865 4.282916 37 H 1.085932 2.137026 3.392475 3.874776 3.403108 38 H 2.151531 1.085299 2.155802 3.407507 3.875741 39 H 3.874457 3.407828 2.155227 1.085321 2.151489 40 H 3.396140 3.875251 3.398756 2.147603 1.084782 41 H 8.201468 8.985077 8.615184 7.358618 6.388706 42 H 11.867920 12.855555 12.693214 11.503089 10.395553 43 H 10.993492 12.148491 12.261664 11.228929 9.973387 44 H 7.021579 8.176132 8.502040 7.743369 6.516398 45 H 5.322105 6.427467 6.749819 6.055150 4.869944 46 H 6.428675 7.406449 7.268725 6.098135 4.871247 47 H 6.816179 7.962383 8.091635 7.103420 5.792988 48 H 7.825544 8.918190 8.899999 7.773687 6.496976 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572371 5.487763 6.306646 7.116602 7.182663 33 H 2.988957 3.376058 3.750039 3.806479 3.456078 34 H 3.193794 3.607866 4.995320 5.875790 5.633270 35 H 2.757384 4.045409 5.007768 5.056960 4.096197 36 H 7.271950 8.299562 9.595165 10.015018 9.187171 37 H 8.269365 9.081978 10.454110 11.093558 10.445994 38 H 9.986086 10.563466 11.949128 12.775666 12.311038 39 H 8.113118 8.152798 9.441010 10.572622 10.549378 40 H 5.869435 6.112677 7.459414 8.461823 8.293677 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711070 3.937470 4.861409 4.910348 3.989876 45 H 3.451608 4.468966 5.684960 6.099135 5.399141 46 H 3.329228 3.690903 4.799297 5.505203 5.269564 47 H 4.015006 4.757656 5.695275 6.020194 5.451463 48 H 2.668041 3.212871 3.981062 4.302027 3.906051 31 32 33 34 35 31 C 0.000000 32 H 6.463646 0.000000 33 H 3.022486 4.157391 0.000000 34 H 4.431299 4.801293 4.800510 0.000000 35 H 2.815128 7.095016 4.787411 3.515787 0.000000 36 H 7.816436 8.573939 8.516950 5.222809 5.213488 37 H 9.065622 8.093095 9.153356 5.585081 6.806899 38 H 10.964975 8.788296 10.748416 6.965002 8.935702 39 H 9.404692 7.113917 9.321366 4.985822 8.067406 40 H 7.095022 6.259589 7.434923 2.745329 5.604981 41 H 3.370409 5.086511 3.913408 3.164202 4.529229 42 H 3.392303 7.889784 4.568648 6.930100 6.067612 43 H 2.136292 7.999119 4.032734 6.554426 4.565128 44 H 2.767155 5.160325 2.733702 3.624800 2.602215 45 H 4.082671 4.580583 3.813316 2.537944 3.037131 46 H 4.264610 7.234540 6.099855 2.666937 3.062577 47 H 4.444958 8.479384 6.764981 3.925730 2.525936 48 H 3.092631 7.761988 5.617841 3.760408 2.483214 36 37 38 39 40 36 H 0.000000 37 H 2.331897 0.000000 38 H 4.731475 2.467788 0.000000 39 H 6.295647 4.960002 4.299971 0.000000 40 H 4.746101 4.296827 4.960497 2.483310 0.000000 41 H 8.201528 8.747646 10.022108 7.305975 5.429783 42 H 11.083504 12.178122 13.846789 11.550340 9.484684 43 H 9.693795 11.089485 13.060266 11.511933 9.211099 44 H 5.998747 7.017199 8.976158 8.271527 6.090708 45 H 4.751169 5.401266 7.237336 6.647636 4.584057 46 H 5.825932 6.875043 8.439876 6.317051 3.971722 47 H 5.437778 7.020665 8.906517 7.507290 5.105269 48 H 6.734539 8.116831 9.916756 8.029670 5.640772 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423523 5.905131 4.471840 0.000000 45 H 4.544617 7.153934 6.047100 1.775766 0.000000 46 H 3.529187 6.471982 6.104850 4.763963 4.384916 47 H 4.924989 6.946839 6.033108 4.946521 4.831969 48 H 3.566416 5.209719 4.607652 4.432776 4.734067 46 47 48 46 H 0.000000 47 H 1.777606 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344497 0.0740615 0.0661403 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9147405425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8603932999 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000546 0.000219 -0.000332 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156628 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003940 0.000001484 -0.000029902 2 9 0.000001811 0.000000260 -0.000004616 3 9 0.000007205 -0.000000306 -0.000003906 4 8 0.000000753 0.000001346 -0.000014710 5 7 0.000000686 0.000009410 0.000006073 6 7 -0.000000000 0.000001253 -0.000006112 7 7 0.000005835 0.000003632 0.000000781 8 7 -0.000005808 0.000011807 0.000003884 9 7 0.035475384 -0.020833978 0.031754950 10 6 -0.000003168 0.000000861 -0.000001117 11 6 -0.000003153 -0.000005292 0.000002773 12 6 -0.000006378 -0.000007877 0.000001666 13 6 -0.000001439 -0.000014271 0.000000646 14 6 0.000000860 -0.000009723 -0.000002283 15 6 -0.000003398 0.000003576 -0.000002890 16 6 -0.000022901 0.000011669 0.000000957 17 6 0.000029820 -0.000002700 -0.000003794 18 6 -0.000042474 0.000004852 -0.000008362 19 6 -0.034519132 0.020276699 -0.030900682 20 6 0.000093035 -0.000048050 0.000084214 21 6 -0.000080724 0.000049028 -0.000153125 22 6 0.000460665 -0.000214359 -0.000206706 23 6 -0.001132461 0.000664194 -0.001017440 24 6 -0.000086824 -0.000007642 0.000546468 25 6 -0.000142494 0.000082002 -0.000051748 26 6 0.000008899 0.000012028 0.000007071 27 6 -0.000003897 -0.000004780 -0.000003678 28 6 -0.000006036 0.000002241 0.000004172 29 6 0.000001826 -0.000000740 -0.000000754 30 6 -0.000000614 -0.000000056 -0.000000036 31 6 -0.000000909 0.000001523 0.000001854 32 1 -0.000001084 0.000001323 0.000001256 33 1 -0.000001529 0.000001322 0.000001815 34 1 -0.000003973 -0.000001844 0.000016278 35 1 0.000004511 0.000004108 0.000000426 36 1 0.000003118 -0.000001327 -0.000003894 37 1 -0.000014073 0.000005794 -0.000014332 38 1 -0.000011468 0.000001826 0.000018150 39 1 0.000014765 -0.000003923 -0.000013678 40 1 -0.000015024 0.000005889 -0.000006595 41 1 0.000000386 0.000001370 0.000002141 42 1 0.000000970 0.000000777 0.000000069 43 1 0.000000334 0.000000065 -0.000000275 44 1 -0.000000532 -0.000001317 -0.000001245 45 1 -0.000001280 -0.000000774 -0.000001198 46 1 0.000000576 -0.000000717 0.000001266 47 1 0.000000913 0.000000941 -0.000000045 48 1 0.000002362 -0.000001606 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035475384 RMS 0.006044945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970635 RMS 0.003224515 Search for a local minimum. Step number 126 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313764 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54865 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46126 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77204 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04995 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86067 -0.00001 0.00000 -0.00001 -0.00001 1.86066 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91483 -0.00000 0.00000 -0.00000 -0.00000 1.91483 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93037 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91478 -0.00001 0.00000 -0.00001 -0.00001 1.91478 A29 1.89028 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91563 0.00001 0.00000 0.00001 0.00001 1.91563 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15480 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92689 A43 2.11213 -0.00001 0.00000 -0.00001 -0.00001 2.11212 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20936 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07663 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08016 0.00003 0.00000 0.00003 0.00003 2.08020 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09203 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10349 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D3 0.00847 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10428 -0.00000 0.00000 -0.00000 -0.00000 -3.10428 D5 1.19097 -0.00000 0.00000 -0.00000 -0.00000 1.19097 D6 -0.92709 -0.00000 0.00000 -0.00000 -0.00000 -0.92709 D7 -3.03061 -0.00000 0.00000 -0.00000 -0.00000 -3.03062 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04827 -0.00000 0.00000 -0.00000 -0.00000 3.04827 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03845 0.00000 0.00000 0.00000 0.00000 -3.03845 D13 0.10603 0.00000 0.00000 0.00000 0.00000 0.10603 D14 -1.58807 0.00000 0.00000 0.00000 0.00000 -1.58807 D15 2.55491 0.00000 0.00000 0.00000 0.00000 2.55492 D16 0.50266 0.00000 0.00000 0.00000 0.00000 0.50266 D17 1.42449 0.00000 0.00000 0.00000 0.00000 1.42449 D18 -0.71572 0.00000 0.00000 0.00000 0.00000 -0.71571 D19 -2.76797 0.00000 0.00000 0.00000 0.00000 -2.76797 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13194 0.00000 0.00000 0.00000 0.00000 3.13195 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D30 0.88140 0.00001 0.00000 0.00001 0.00001 0.88140 D31 3.00784 0.00000 0.00000 0.00000 0.00000 3.00784 D32 -1.16136 0.00000 0.00000 0.00000 0.00000 -1.16135 D33 3.01133 0.00000 0.00000 0.00000 0.00000 3.01134 D34 -1.14541 -0.00000 0.00000 -0.00000 -0.00000 -1.14541 D35 0.96858 0.00000 0.00000 0.00000 0.00000 0.96858 D36 -1.17271 0.00000 0.00000 0.00000 0.00000 -1.17271 D37 0.95373 -0.00000 0.00000 -0.00000 -0.00000 0.95373 D38 3.06772 0.00000 0.00000 0.00000 0.00000 3.06772 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 0.00000 0.00000 0.00000 0.00000 1.09910 D41 -3.11880 -0.00000 0.00000 -0.00000 -0.00000 -3.11880 D42 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04242 0.00000 0.00000 0.00000 0.00000 1.04242 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D48 -0.04932 0.00000 0.00000 0.00000 0.00000 -0.04932 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02683 0.00000 0.00000 0.00000 0.00000 2.02683 D51 -1.06782 0.00000 0.00000 0.00000 0.00000 -1.06782 D52 -2.15192 0.00001 0.00000 0.00001 0.00001 -2.15191 D53 1.03662 0.00000 0.00000 0.00000 0.00000 1.03662 D54 0.99801 -0.00000 0.00000 -0.00000 -0.00000 0.99801 D55 3.09726 -0.00000 0.00000 -0.00000 -0.00000 3.09725 D56 -1.08698 -0.00000 0.00000 -0.00000 -0.00000 -1.08699 D57 -1.12088 0.00001 0.00000 0.00001 0.00001 -1.12088 D58 0.97836 0.00000 0.00000 0.00000 0.00000 0.97837 D59 3.07731 0.00000 0.00000 0.00000 0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08375 D61 -1.10019 -0.00000 0.00000 -0.00000 -0.00000 -1.10019 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33523 0.00001 0.00000 0.00001 0.00001 2.33524 D64 -0.80358 0.00001 0.00000 0.00001 0.00001 -0.80357 D65 -1.81629 0.00001 0.00000 0.00001 0.00001 -1.81628 D66 1.32809 0.00001 0.00000 0.00001 0.00001 1.32810 D67 0.27267 0.00001 0.00000 0.00001 0.00001 0.27268 D68 -2.86613 0.00001 0.00000 0.00001 0.00001 -2.86613 D69 -0.01435 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D71 3.09563 0.00000 0.00000 0.00000 0.00000 3.09563 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84577 0.00000 0.00000 0.00000 0.00000 2.84577 D74 -0.29530 0.00000 0.00000 0.00000 0.00000 -0.29530 D75 -0.31073 0.00001 0.00000 0.00001 0.00001 -0.31072 D76 2.83139 0.00001 0.00000 0.00001 0.00001 2.83139 D77 3.12843 0.00000 0.00000 0.00000 0.00000 3.12844 D78 -0.03717 0.00000 0.00000 0.00000 0.00000 -0.03717 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01368 D80 3.10390 0.00000 0.00000 0.00000 0.00000 3.10390 D81 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D82 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01028 D84 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01085 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12726 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09781 -0.00000 0.00000 -0.00000 -0.00000 -3.09781 D102 0.02903 -0.00000 0.00000 -0.00000 -0.00000 0.02903 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03508 0.00000 0.00000 0.00000 0.00000 -0.03508 D106 3.09492 0.00000 0.00000 0.00000 0.00000 3.09492 D107 -3.13101 -0.00000 0.00000 -0.00000 -0.00000 -3.13101 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13160 0.00000 0.00000 0.00000 0.00000 3.13160 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00989 0.00000 0.00000 0.00000 0.00000 -0.00989 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.990187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997588 7.963713 6.676977 2 9 0 -2.064127 10.763383 2.811448 3 9 0 2.429588 9.544528 0.020198 4 8 0 1.047321 8.400219 4.456644 5 7 0 1.087737 11.117243 5.117263 6 7 0 2.050109 10.816628 6.013049 7 7 0 2.794102 12.357868 4.529069 8 7 0 -0.522616 7.364713 6.468676 9 7 0 3.816069 4.329455 11.958165 10 6 0 3.047051 11.588614 5.619082 11 6 0 1.552508 12.026549 4.237179 12 6 0 -0.157077 10.396987 5.118665 13 6 0 -0.093894 9.162254 4.175724 14 6 0 -1.385947 8.298933 4.349927 15 6 0 -1.353258 7.072631 3.430866 16 6 0 -1.511593 7.858392 5.779785 17 6 0 -2.202625 7.297214 8.044613 18 6 0 -0.885089 7.047845 7.757305 19 6 0 3.018400 4.798102 11.243945 20 6 0 0.116047 6.480718 8.667194 21 6 0 -0.084950 6.466946 10.054602 22 6 0 0.861532 5.914266 10.902566 23 6 0 2.039094 5.368977 10.371703 24 6 0 2.255278 5.388610 8.987432 25 6 0 1.300245 5.940373 8.147086 26 6 0 0.035790 9.647471 2.740982 27 6 0 1.180976 9.353118 2.001826 28 6 0 1.318315 9.841885 0.710041 29 6 0 0.344955 10.629999 0.110760 30 6 0 -0.802652 10.931331 0.838208 31 6 0 -0.936765 10.439424 2.127241 32 1 0 3.992087 11.601502 6.144029 33 1 0 0.956955 12.408669 3.419999 34 1 0 0.910647 8.008586 5.338873 35 1 0 -2.250699 8.920402 4.099852 36 1 0 -2.740761 7.102315 8.961431 37 1 0 -0.979978 6.912426 10.478550 38 1 0 0.704907 5.908632 11.976500 39 1 0 3.170184 4.968939 8.581519 40 1 0 1.459587 5.953215 7.074145 41 1 0 1.963896 8.753634 2.449627 42 1 0 0.489591 10.996649 -0.899760 43 1 0 -1.595966 11.542657 0.420760 44 1 0 -0.967274 11.065683 4.822431 45 1 0 -0.325726 10.072341 6.147207 46 1 0 -0.459758 6.479586 3.636913 47 1 0 -2.236365 6.447150 3.586882 48 1 0 -1.327624 7.382240 2.382777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863313 0.000000 3 F 8.733037 5.428643 0.000000 4 O 4.634836 4.239377 4.785621 0.000000 5 N 5.391414 3.921255 5.500370 2.796475 0.000000 6 N 5.836023 5.213445 6.138119 3.044177 1.348688 7 N 7.580619 5.393977 5.327070 4.326602 2.190161 8 N 2.554933 5.225182 7.419567 2.754132 4.301282 9 N 9.355464 12.634657 13.100931 8.972731 10.015777 10 C 7.127182 5.889648 5.992249 3.939042 2.076758 11 C 6.569827 4.087584 4.971180 3.667922 1.348109 12 C 4.051871 3.015681 5.780302 2.424032 1.438170 13 C 4.015496 2.882131 4.876730 1.400708 2.470775 14 C 2.850425 2.983347 5.903929 2.437711 3.827635 15 C 3.746343 3.809286 5.661525 2.928734 5.016102 16 C 1.739031 4.189903 7.179750 2.931266 4.220849 17 C 1.716571 6.278496 9.534100 4.965107 5.829964 18 C 2.543340 6.297368 8.779712 4.056782 5.236589 19 C 8.189653 11.511892 12.200319 7.932708 9.010840 20 C 3.981829 7.575231 9.460970 4.720220 5.919759 21 C 4.704480 8.650999 10.792761 6.029653 6.883152 22 C 6.078541 9.876214 11.578582 6.911179 7.784078 23 C 6.764009 10.153496 11.168768 6.720116 7.845812 24 C 6.289830 9.256793 9.885005 5.572880 7.011319 25 C 4.972575 7.940368 8.961678 4.442317 6.002081 26 C 5.246759 2.379050 3.625401 2.349963 2.985554 27 C 6.422451 3.629742 2.350005 2.636667 3.581449 28 C 7.599926 4.087295 1.341355 4.023540 4.593834 29 C 7.835616 3.621489 2.352051 4.934769 5.084703 30 C 6.907657 2.348021 3.611058 4.787693 4.681714 31 C 5.574607 1.357953 4.070970 3.677101 3.674000 32 H 7.897664 6.963208 6.646341 4.665526 3.118333 33 H 6.782621 3.493456 4.683012 4.141313 2.136724 34 H 4.131204 4.777663 5.740611 0.974877 3.121573 35 H 2.848626 2.256407 6.240048 3.357800 4.123880 36 H 2.454933 7.189126 10.613320 6.027207 6.749420 37 H 4.430341 8.648104 11.310625 6.525858 7.120346 38 H 6.783567 10.734725 12.615365 7.929280 8.621213 39 H 7.115994 9.709135 9.735539 5.770167 7.357941 40 H 4.905738 7.329724 7.974748 3.606814 5.534875 41 H 6.565881 4.516079 2.597020 2.234531 3.670229 42 H 8.875025 4.510982 2.592020 5.978594 6.047883 43 H 7.342590 2.557701 4.511990 5.757625 5.425899 44 H 4.145327 2.310525 6.075692 3.361115 2.076693 45 H 3.444679 3.824508 6.738738 2.745771 2.037273 46 H 4.229090 4.648258 5.551831 2.575281 5.108232 47 H 3.525353 4.388716 6.639737 3.918361 5.933084 48 H 4.644034 3.486879 4.936995 3.313242 5.221268 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329229 6.300340 0.000000 9 N 8.974767 10.985959 7.627022 0.000000 10 C 1.321010 1.357889 5.595147 9.668028 0.000000 11 C 2.205726 1.317774 5.569419 11.134747 2.082091 12 C 2.418199 3.591955 3.339286 9.968931 3.454972 13 C 3.272532 4.321727 2.944925 9.960429 4.223274 14 C 4.572881 5.829225 2.471275 10.035088 5.664294 15 C 5.680500 6.807377 3.162842 10.342233 6.674213 16 C 4.635871 6.352054 1.302446 8.888744 5.892506 17 C 5.882114 7.933256 2.304466 7.768408 7.201278 18 C 5.085424 7.221793 1.375629 6.865694 6.375916 19 C 8.032592 10.113849 6.475298 1.168766 8.817651 20 C 5.439227 7.670525 2.454143 5.398943 6.631167 21 C 6.309704 8.574580 3.722419 4.838426 7.464232 22 C 7.025187 9.266947 4.866112 3.514996 8.055429 23 C 6.976739 9.140624 5.077296 2.599059 7.892229 24 C 6.192934 8.290832 4.238609 3.518968 7.100193 25 C 5.375340 7.517041 2.858081 4.842391 6.429990 26 C 4.016320 4.260492 4.406643 11.292841 4.595562 27 C 4.357426 4.244722 5.177714 11.459040 4.643729 28 C 5.441281 4.805528 6.533551 12.772860 5.489834 29 C 6.146494 5.339036 7.199852 13.860248 6.209820 30 C 5.910193 5.347346 6.670934 13.732108 6.173248 31 C 4.915608 4.834105 5.336050 12.512722 5.420736 32 H 2.098681 2.148337 6.199864 9.312240 1.081124 33 H 3.233185 2.146561 6.076599 12.097459 3.142762 34 H 3.104511 4.808268 1.935270 8.111258 4.178438 35 H 5.074735 6.119674 3.319302 10.937803 6.123199 36 H 6.741032 8.826176 3.347066 7.724065 8.049655 37 H 6.660700 8.904653 4.061137 5.644737 7.854816 38 H 7.839690 10.070830 5.827787 3.489049 8.841075 39 H 6.484372 8.435643 4.882685 3.496834 7.253365 40 H 5.012727 7.019824 2.507598 5.660676 6.032825 41 H 4.118416 4.243091 4.925911 10.649704 4.388141 42 H 7.089045 6.052758 8.277039 14.860793 7.027541 43 H 6.715256 6.067575 7.428633 14.643501 6.970098 44 H 3.253336 3.987951 4.074926 10.916768 4.125883 45 H 2.493302 4.192295 2.733744 9.159828 3.735455 46 H 5.545754 6.777740 2.967538 9.599426 6.506064 47 H 6.584260 7.818562 3.476147 10.544902 7.647155 48 H 6.031831 6.808236 4.164483 11.290046 6.877866 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304331 1.554895 0.000000 14 C 4.747879 2.550080 1.563672 0.000000 15 C 5.799562 3.915464 2.550948 1.532827 0.000000 16 C 5.398322 2.952331 2.506579 1.501451 2.481916 17 C 7.138920 4.728004 4.784707 3.914218 4.696650 18 C 6.566632 4.325410 4.233726 3.664191 4.351766 19 C 10.173203 8.885394 8.870849 8.898403 9.237374 20 C 7.241871 5.291863 5.235266 4.919418 5.470680 21 C 8.211752 6.309826 6.467301 6.131238 6.771214 22 C 9.069997 7.388225 7.530782 7.326314 7.878668 23 C 9.066003 7.595950 7.571574 7.521790 7.911112 24 C 8.192742 6.772787 6.550689 6.575328 6.836145 25 C 7.238270 5.581803 5.300553 5.215059 5.528636 26 C 3.193595 2.500470 1.520111 2.535468 3.005860 27 C 3.504579 3.548906 2.527361 3.635103 3.696635 28 C 4.155515 4.681975 3.803576 4.789834 4.712638 29 C 4.520604 5.038397 4.344053 5.138135 5.153824 30 C 4.277766 4.361721 3.843304 4.427407 4.681304 31 C 3.628675 3.091656 2.556928 3.118302 3.634309 32 H 3.125426 4.440471 5.149699 6.561174 7.512964 33 H 1.080963 2.858916 3.494942 4.821192 5.814680 34 H 4.215417 2.625450 1.921710 2.517272 3.105120 35 H 4.912371 2.757088 2.171648 1.093873 2.160371 36 H 8.062183 5.683057 5.843992 4.953118 5.702034 37 H 8.457095 6.445750 6.750740 6.296605 7.059381 38 H 9.901738 8.241252 8.489773 8.261344 8.866724 39 H 8.443935 7.247464 6.902835 7.053620 7.170514 40 H 6.703909 5.117090 4.594788 4.584846 4.736947 41 H 3.751873 3.784560 2.716777 3.878059 3.846051 42 H 5.345899 6.082699 5.428260 6.193104 6.127670 43 H 4.971125 5.045124 4.692792 5.099433 5.394514 44 H 2.759544 1.091480 2.191819 2.837861 4.246164 45 H 3.315856 1.091667 2.183748 2.738478 4.175236 46 H 5.931132 4.199194 2.760594 2.162461 1.092016 47 H 6.775555 4.719217 3.508377 2.175902 1.093365 48 H 5.770925 4.236032 2.811619 2.171039 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.227123 1.371361 0.000000 19 C 7.729377 6.613652 5.696950 0.000000 20 C 3.589475 2.535845 1.466903 4.230189 0.000000 21 C 4.716513 3.035449 2.501048 3.718920 1.401960 22 C 5.971118 4.412426 3.772050 2.452436 2.423532 23 C 6.315875 5.208226 4.266676 1.430296 2.799898 24 C 5.529751 4.940098 3.758747 2.454162 2.423131 25 C 4.146004 3.757874 2.480748 3.721207 1.401717 26 C 3.850912 6.217934 5.724471 10.232924 6.719728 27 C 4.874126 7.224317 6.535169 10.466187 7.335658 28 C 6.135546 8.524571 7.894655 11.802253 8.721191 29 C 6.577721 8.974611 8.533140 12.849364 9.512176 30 C 5.862144 8.191398 7.934870 12.668714 9.052347 31 C 4.509239 6.818444 6.572906 11.427255 7.716913 32 H 6.665886 7.779046 6.864786 8.558240 6.900179 33 H 5.689231 7.582675 7.137491 11.107854 7.961205 34 H 2.466619 4.185635 3.161725 7.044126 3.747464 35 H 2.120452 4.265933 4.329933 9.787483 5.693342 36 H 3.493620 1.080801 2.212782 6.609630 2.938420 37 H 4.822434 2.750814 2.726265 4.587289 2.160707 38 H 6.863943 5.083467 4.650538 2.668738 3.409626 39 H 6.173953 5.880154 4.631028 2.672216 3.408896 40 H 3.759386 4.019942 2.676271 4.599067 2.149689 41 H 4.895961 7.126354 6.260820 9.700425 6.873051 42 H 7.646550 10.046674 9.613926 13.866739 10.585829 43 H 6.503851 8.747282 8.633282 13.561812 9.826387 44 H 3.391096 5.109785 4.976270 9.818555 6.080928 45 H 2.538278 3.850224 3.471726 8.060864 4.409677 46 H 2.756693 4.809773 4.181082 8.531818 5.063129 47 H 2.706607 4.538184 4.424840 9.431995 5.598619 48 H 3.435146 5.729681 5.403074 10.202255 6.510824 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788966 2.426228 1.401188 0.000000 25 C 2.415505 2.790309 2.412739 1.386619 0.000000 26 C 7.976174 9.012776 8.974777 7.879223 6.675881 27 C 8.647529 9.547299 9.309381 8.103711 7.030311 28 C 10.033952 10.932631 10.671183 9.445886 8.398319 29 C 10.788690 11.788472 11.654844 10.484121 9.353486 30 C 10.265854 11.368015 11.397492 10.319038 9.096787 31 C 8.907819 10.035799 10.126022 9.097367 7.841187 32 H 7.634034 8.049142 7.780216 7.049927 6.580778 33 H 8.967029 9.908339 9.952611 9.053352 8.018857 34 H 5.060234 5.945021 5.793988 4.688740 3.509324 35 H 6.794775 8.062243 8.387553 7.527670 6.153851 36 H 2.941437 4.260984 5.276395 5.281843 4.282872 37 H 1.085936 2.137117 3.392409 3.874574 3.402944 38 H 2.151576 1.085309 2.155609 3.407139 3.875544 39 H 3.874262 3.407460 2.155031 1.085331 2.151532 40 H 3.395974 3.875048 3.398683 2.147689 1.084784 41 H 8.201364 8.984954 8.615152 7.358749 6.388733 42 H 11.867872 12.855500 12.693208 11.503231 10.395601 43 H 10.993495 12.148512 12.261698 11.229080 9.973452 44 H 7.021574 8.176165 8.502066 7.743464 6.516424 45 H 5.322085 6.427489 6.749842 6.055229 4.869955 46 H 6.428637 7.406424 7.268776 6.098336 4.871347 47 H 6.816185 7.962423 8.091712 7.103612 5.793090 48 H 7.825530 8.918193 8.900054 7.773881 6.497072 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572365 5.487752 6.306626 7.116581 7.182645 33 H 2.988951 3.376062 3.750045 3.806478 3.456066 34 H 3.193800 3.607870 4.995324 5.875796 5.633278 35 H 2.757388 4.045410 5.007775 5.056975 4.096218 36 H 7.271935 8.299532 9.595143 10.015017 9.187186 37 H 8.269354 9.081935 10.454073 11.093551 10.446016 38 H 9.986061 10.563391 11.949052 12.775627 12.311043 39 H 8.113258 8.152934 9.441143 10.572761 10.549522 40 H 5.869500 6.112723 7.459459 8.461882 8.293749 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711069 3.937470 4.861415 4.910358 3.989886 45 H 3.451606 4.468962 5.684959 6.099138 5.399148 46 H 3.329227 3.690895 4.799290 5.505202 5.269569 47 H 4.015008 4.757654 5.695278 6.020205 5.451479 48 H 2.668048 3.212874 3.981067 4.302037 3.906064 31 32 33 34 35 31 C 0.000000 32 H 6.463636 0.000000 33 H 3.022470 4.157389 0.000000 34 H 4.431308 4.801311 4.800516 0.000000 35 H 2.815146 7.095021 4.787405 3.515777 0.000000 36 H 7.816448 8.573895 8.516922 5.222742 5.213497 37 H 9.065647 8.093017 9.153335 5.585008 6.806944 38 H 10.964993 8.788175 10.748382 6.964928 8.935768 39 H 9.404836 7.113914 9.321441 4.985951 8.067550 40 H 7.095100 6.259538 7.434939 2.745369 5.605073 41 H 3.370408 5.086503 3.913417 3.164202 4.529223 42 H 3.392304 7.889759 4.568649 6.930105 6.067628 43 H 2.136292 7.999100 4.032718 6.554434 4.565152 44 H 2.767162 5.160327 2.733694 3.624796 2.602216 45 H 4.082677 4.580595 3.813314 2.537935 3.037128 46 H 4.264618 7.234540 6.099849 2.666930 3.062575 47 H 4.444971 8.479384 6.764973 3.925715 2.525930 48 H 3.092644 7.761992 5.617840 3.760409 2.483216 36 37 38 39 40 36 H 0.000000 37 H 2.331967 0.000000 38 H 4.731612 2.467852 0.000000 39 H 6.295626 4.959810 4.299594 0.000000 40 H 4.746072 4.296689 4.960303 2.483368 0.000000 41 H 8.201478 8.747574 10.021995 7.306103 5.429811 42 H 11.083506 12.178114 13.846745 11.550477 9.484740 43 H 9.693825 11.089528 13.060298 11.512078 9.211178 44 H 5.998738 7.017221 8.976194 8.271614 6.090747 45 H 4.751137 5.401263 7.237357 6.647705 4.584077 46 H 5.825912 6.875025 8.439854 6.317251 3.971840 47 H 5.437778 7.020690 8.906558 7.507482 5.105393 48 H 6.734538 8.116843 9.916765 8.029864 5.640886 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423520 5.905142 4.471853 0.000000 45 H 4.544608 7.153939 6.047110 1.775765 0.000000 46 H 3.529171 6.471981 6.104859 4.763960 4.384910 47 H 4.924978 6.946851 6.033128 4.946517 4.831958 48 H 3.566412 5.209729 4.607667 4.432779 4.734067 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343031 0.0740075 0.0660876 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0285404041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9741741130 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245585 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002700 -0.000014257 0.000003189 2 9 -0.000001046 -0.000001623 0.000000349 3 9 -0.000000666 0.000001357 0.000001819 4 8 -0.000003836 -0.000008981 -0.000000508 5 7 -0.000006343 0.000006856 0.000005025 6 7 0.000001143 -0.000003515 -0.000001199 7 7 -0.000002681 -0.000000457 0.000000475 8 7 0.000002011 -0.000001051 -0.000000488 9 7 -0.009855552 0.005789467 -0.008822189 10 6 -0.000000297 0.000000392 0.000001214 11 6 0.000000574 0.000000327 -0.000001415 12 6 -0.000000111 -0.000003964 -0.000000181 13 6 0.000003180 -0.000004847 -0.000001695 14 6 -0.000000714 -0.000006143 -0.000004872 15 6 -0.000005250 -0.000002050 0.000000254 16 6 0.000008926 0.000003167 0.000001467 17 6 -0.000005493 0.000009629 0.000003327 18 6 0.000010773 -0.000008055 -0.000000511 19 6 0.009589346 -0.005632706 0.008586158 20 6 -0.000025858 0.000015191 -0.000022970 21 6 0.000017618 -0.000023132 0.000041097 22 6 -0.000128171 0.000060844 0.000057496 23 6 0.000314211 -0.000184901 0.000282938 24 6 0.000024165 0.000002340 -0.000151490 25 6 0.000044852 -0.000011814 0.000015488 26 6 0.000005623 0.000011426 0.000003808 27 6 -0.000002563 -0.000006685 -0.000002068 28 6 0.000002664 0.000000230 -0.000000704 29 6 -0.000000080 -0.000000136 0.000000041 30 6 0.000000445 -0.000000519 -0.000000358 31 6 0.000001705 0.000001293 0.000000028 32 1 -0.000001318 0.000001292 0.000001339 33 1 -0.000001365 0.000001954 0.000001574 34 1 0.000005103 0.000008893 -0.000000306 35 1 0.000003963 0.000005527 0.000000594 36 1 -0.000001524 0.000000077 0.000000092 37 1 0.000002032 -0.000004732 0.000003589 38 1 0.000001610 -0.000001880 -0.000005261 39 1 -0.000003482 0.000002388 0.000004361 40 1 0.000004102 -0.000003143 0.000001929 41 1 0.000001407 0.000001754 0.000000472 42 1 0.000000960 0.000000719 0.000000383 43 1 0.000000516 0.000000009 -0.000000125 44 1 -0.000001245 -0.000001702 -0.000001660 45 1 -0.000000096 0.000002212 0.000001024 46 1 0.000000735 -0.000000577 0.000000048 47 1 0.000000644 -0.000000504 -0.000001957 48 1 0.000002083 0.000000030 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855552 RMS 0.001679438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438743 RMS 0.000895853 Search for a local minimum. Step number 127 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313890 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89662 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77204 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04995 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86066 0.00000 0.00000 0.00000 0.00000 1.86067 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78254 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91483 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A28 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91563 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15480 0.00000 0.00000 0.00001 0.00001 2.15481 A42 1.92689 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11212 0.00000 0.00000 0.00000 0.00000 2.11213 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20936 -0.00000 0.00000 -0.00001 -0.00001 2.20935 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11736 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07663 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08020 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07891 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13991 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10428 -0.00000 0.00000 -0.00000 -0.00000 -3.10428 D5 1.19097 -0.00001 0.00000 -0.00002 -0.00002 1.19095 D6 -0.92709 -0.00001 0.00000 -0.00002 -0.00002 -0.92711 D7 -3.03062 -0.00000 0.00000 -0.00002 -0.00002 -3.03063 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04827 -0.00000 0.00000 -0.00001 -0.00001 3.04827 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03845 0.00000 0.00000 0.00001 0.00001 -3.03844 D13 0.10603 0.00000 0.00000 0.00001 0.00001 0.10604 D14 -1.58807 0.00000 0.00000 0.00001 0.00001 -1.58806 D15 2.55492 0.00000 0.00000 0.00001 0.00001 2.55493 D16 0.50266 0.00000 0.00000 0.00001 0.00001 0.50267 D17 1.42449 0.00000 0.00000 0.00000 0.00000 1.42449 D18 -0.71571 0.00000 0.00000 0.00000 0.00000 -0.71571 D19 -2.76797 0.00000 0.00000 0.00000 0.00000 -2.76796 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13195 0.00000 0.00000 0.00001 0.00001 3.13195 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 0.88140 0.00000 0.00000 0.00000 0.00000 0.88140 D31 3.00784 0.00000 0.00000 0.00000 0.00000 3.00784 D32 -1.16135 -0.00000 0.00000 -0.00000 -0.00000 -1.16135 D33 3.01134 0.00000 0.00000 0.00000 0.00000 3.01134 D34 -1.14541 0.00000 0.00000 0.00001 0.00001 -1.14540 D35 0.96858 0.00000 0.00000 0.00000 0.00000 0.96858 D36 -1.17271 0.00000 0.00000 0.00000 0.00000 -1.17271 D37 0.95373 0.00000 0.00000 0.00001 0.00001 0.95374 D38 3.06772 0.00000 0.00000 0.00000 0.00000 3.06772 D39 -1.02029 0.00000 0.00000 0.00001 0.00001 -1.02028 D40 1.09910 0.00000 0.00000 0.00000 0.00000 1.09910 D41 -3.11880 0.00000 0.00000 0.00001 0.00001 -3.11879 D42 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04242 0.00000 0.00000 0.00000 0.00000 1.04243 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D48 -0.04932 0.00000 0.00000 0.00001 0.00001 -0.04930 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02683 0.00000 0.00000 0.00001 0.00001 2.02684 D51 -1.06782 0.00000 0.00000 0.00000 0.00000 -1.06782 D52 -2.15191 0.00000 0.00000 0.00001 0.00001 -2.15190 D53 1.03662 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99801 0.00000 0.00000 0.00001 0.00001 0.99801 D55 3.09725 0.00000 0.00000 0.00001 0.00001 3.09726 D56 -1.08699 0.00000 0.00000 0.00001 0.00001 -1.08698 D57 -1.12088 -0.00000 0.00000 -0.00000 -0.00000 -1.12088 D58 0.97837 -0.00000 0.00000 -0.00000 -0.00000 0.97837 D59 3.07731 -0.00000 0.00000 -0.00000 -0.00000 3.07731 D60 3.08375 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10019 0.00000 0.00000 0.00000 0.00000 -1.10018 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33524 0.00001 0.00000 0.00003 0.00003 2.33527 D64 -0.80357 0.00001 0.00000 0.00002 0.00002 -0.80355 D65 -1.81628 0.00001 0.00000 0.00003 0.00003 -1.81625 D66 1.32810 0.00001 0.00000 0.00002 0.00002 1.32812 D67 0.27268 0.00001 0.00000 0.00003 0.00003 0.27271 D68 -2.86613 0.00001 0.00000 0.00002 0.00002 -2.86610 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D71 3.09563 0.00000 0.00000 0.00000 0.00000 3.09564 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84577 0.00001 0.00000 0.00004 0.00004 2.84581 D74 -0.29530 0.00001 0.00000 0.00004 0.00004 -0.29526 D75 -0.31072 0.00001 0.00000 0.00004 0.00004 -0.31068 D76 2.83139 0.00001 0.00000 0.00004 0.00004 2.83144 D77 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D78 -0.03717 0.00000 0.00000 0.00000 0.00000 -0.03717 D79 -0.01368 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10390 0.00000 0.00000 0.00000 0.00000 3.10390 D81 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D82 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D83 0.01028 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11073 -0.00000 0.00000 -0.00000 -0.00000 -3.11073 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00647 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09781 -0.00000 0.00000 -0.00001 -0.00001 -3.09782 D102 0.02903 -0.00000 0.00000 -0.00001 -0.00001 0.02902 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03508 0.00000 0.00000 0.00000 0.00000 -0.03507 D106 3.09492 0.00000 0.00000 0.00001 0.00001 3.09493 D107 -3.13101 -0.00000 0.00000 -0.00001 -0.00001 -3.13102 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13160 0.00000 0.00000 0.00000 0.00000 3.13161 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00989 0.00000 0.00000 0.00000 0.00000 -0.00989 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033014 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.119020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997052 7.963217 6.677575 2 9 0 -2.064037 10.763025 2.812070 3 9 0 2.429455 9.544439 0.020347 4 8 0 1.047698 8.400029 4.456931 5 7 0 1.088009 11.117045 5.117577 6 7 0 2.050482 10.816462 6.013266 7 7 0 2.794249 12.357770 4.529244 8 7 0 -0.522040 7.364416 6.469110 9 7 0 3.798599 4.340334 11.941675 10 6 0 3.047345 11.588509 5.619218 11 6 0 1.552646 12.026393 4.237464 12 6 0 -0.156759 10.396717 5.119085 13 6 0 -0.093589 9.161998 4.176123 14 6 0 -1.385580 8.298599 4.350429 15 6 0 -1.352898 7.072306 3.431353 16 6 0 -1.511091 7.858028 5.780289 17 6 0 -2.201974 7.296765 8.045149 18 6 0 -0.884429 7.047504 7.757749 19 6 0 3.018919 4.798323 11.243670 20 6 0 0.116780 6.480454 8.667553 21 6 0 -0.084218 6.466627 10.055036 22 6 0 0.862253 5.914063 10.902964 23 6 0 2.040005 5.368849 10.371925 24 6 0 2.256185 5.388550 8.987450 25 6 0 1.301053 5.940239 8.147290 26 6 0 0.035934 9.647235 2.741374 27 6 0 1.181060 9.352946 2.002100 28 6 0 1.318240 9.841731 0.710305 29 6 0 0.344776 10.629798 0.111130 30 6 0 -0.802773 10.931062 0.838697 31 6 0 -0.936726 10.439138 2.127740 32 1 0 3.992431 11.601437 6.144075 33 1 0 0.956995 12.408499 3.420350 34 1 0 0.911140 8.008393 5.339168 35 1 0 -2.250386 8.920025 4.100432 36 1 0 -2.740045 7.101812 8.961996 37 1 0 -0.979282 6.912001 10.479004 38 1 0 0.705660 5.908373 11.976892 39 1 0 3.171103 4.968998 8.581467 40 1 0 1.460310 5.953160 7.074339 41 1 0 1.964059 8.753502 2.449816 42 1 0 0.489287 10.996463 -0.899403 43 1 0 -1.596163 11.542349 0.421336 44 1 0 -0.967024 11.065368 4.822934 45 1 0 -0.325293 10.072051 6.147640 46 1 0 -0.459350 6.479308 3.637323 47 1 0 -2.235958 6.446775 3.587432 48 1 0 -1.327365 7.381930 2.383267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863288 0.000000 3 F 8.733036 5.428641 0.000000 4 O 4.634876 4.239365 4.785625 0.000000 5 N 5.391470 3.921235 5.500393 2.796472 0.000000 6 N 5.836088 5.213424 6.138138 3.044159 1.348690 7 N 7.580672 5.393963 5.327106 4.326590 2.190158 8 N 2.554938 5.225155 7.419593 2.754167 4.301293 9 N 9.328285 12.608377 13.079577 8.948182 9.991968 10 C 7.127244 5.889630 5.992276 3.939023 2.076758 11 C 6.569878 4.087572 4.971214 3.667922 1.348110 12 C 4.051923 3.015661 5.780312 2.424032 1.438166 13 C 4.015525 2.882116 4.876729 1.400710 2.470772 14 C 2.850427 2.983329 5.903915 2.437719 3.827635 15 C 3.746321 3.809283 5.661501 2.928740 5.016102 16 C 1.739042 4.189879 7.179751 2.931288 4.220865 17 C 1.716557 6.278464 9.534129 4.965166 5.830026 18 C 2.543321 6.297326 8.779744 4.056826 5.236619 19 C 8.188876 11.511125 12.199838 7.932075 9.010198 20 C 3.981778 7.575162 9.461007 4.720245 5.919763 21 C 4.704427 8.650970 10.792889 6.029764 6.883240 22 C 6.078420 9.876142 11.578735 6.911278 7.784131 23 C 6.763943 10.153409 11.168813 6.720110 7.845778 24 C 6.289748 9.256599 9.884855 5.572705 7.011148 25 C 4.972546 7.940256 8.961626 4.442240 6.001988 26 C 5.246770 2.379047 3.625396 2.349963 2.985555 27 C 6.422463 3.629742 2.350001 2.636671 3.581466 28 C 7.599926 4.087297 1.341351 4.023544 4.593853 29 C 7.835602 3.621492 2.352049 4.934770 5.084714 30 C 6.907638 2.348025 3.611055 4.787692 4.681715 31 C 5.574597 1.357954 4.070966 3.677097 3.673995 32 H 7.897730 6.963189 6.646366 4.665503 3.118333 33 H 6.782665 3.493455 4.683054 4.141324 2.136726 34 H 4.131264 4.777646 5.740607 0.974868 3.121554 35 H 2.848624 2.256380 6.240024 3.357804 4.123877 36 H 2.454924 7.189094 10.613352 6.027270 6.749493 37 H 4.430273 8.648061 11.310735 6.525967 7.120462 38 H 6.783452 10.734656 12.615522 7.929385 8.621290 39 H 7.115918 9.708933 9.735372 5.769975 7.357737 40 H 4.905694 7.329582 7.974668 3.606694 5.534730 41 H 6.565906 4.516079 2.597016 2.234541 3.670252 42 H 8.875006 4.510985 2.592019 5.978596 6.047896 43 H 7.342561 2.557706 4.511988 5.757622 5.425896 44 H 4.145365 2.310503 6.075700 3.361116 2.076691 45 H 3.444751 3.824488 6.738749 2.745772 2.037268 46 H 4.229072 4.648257 5.551822 2.575291 5.108236 47 H 3.525315 4.388708 6.639706 3.918371 5.933087 48 H 4.644010 3.486884 4.936956 3.313237 5.221261 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329236 6.300352 0.000000 9 N 8.952216 10.965042 7.600129 0.000000 10 C 1.321010 1.357890 5.595157 9.647481 0.000000 11 C 2.205731 1.317772 5.569434 11.111916 2.082093 12 C 2.418194 3.591948 3.339288 9.943459 3.454966 13 C 3.272520 4.321719 2.944939 9.934857 4.223262 14 C 4.572875 5.829220 2.471277 10.008526 5.664288 15 C 5.680490 6.807372 3.162850 10.316355 6.674202 16 C 4.635884 6.352067 1.302440 8.861696 5.892519 17 C 5.882193 7.933322 2.304486 7.741464 7.201358 18 C 5.085466 7.221831 1.375627 6.838476 6.375962 19 C 8.031998 10.113320 6.474538 1.142307 8.817136 20 C 5.439247 7.670547 2.454105 5.371757 6.631198 21 C 6.309826 8.574702 3.722442 4.812151 7.464371 22 C 7.025279 9.267054 4.866092 3.489652 8.055553 23 C 6.976711 9.140614 5.077236 2.571888 7.892219 24 C 6.192762 8.290666 4.238468 3.493601 7.100029 25 C 5.375244 7.516954 2.858012 4.816097 6.429901 26 C 4.016313 4.260490 4.406655 11.267936 4.595555 27 C 4.357434 4.244738 5.177739 11.435600 4.643738 28 C 5.441294 4.805554 6.533572 12.749950 5.489852 29 C 6.146503 5.339058 7.199861 13.836475 6.209835 30 C 5.910192 5.347354 6.670932 13.707168 6.173251 31 C 4.915598 4.834102 5.336045 12.487276 5.420729 32 H 2.098681 2.148339 6.199874 9.293727 1.081124 33 H 3.233190 2.146560 6.076616 12.074063 3.142765 34 H 3.104474 4.808238 1.935324 8.086110 4.178400 35 H 5.074729 6.119666 3.319298 10.910953 6.123192 36 H 6.741126 8.826256 3.347087 7.697929 8.049752 37 H 6.660863 8.904807 4.061157 5.619700 7.854997 38 H 7.839815 10.070967 5.827775 3.467889 8.841235 39 H 6.484156 8.435430 4.882559 3.475625 7.253148 40 H 5.012573 7.019682 2.507520 5.635580 6.032679 41 H 4.118429 4.243110 4.925949 10.627182 4.388153 42 H 7.089057 6.052785 8.277048 14.837415 7.027560 43 H 6.715253 6.067581 7.428623 14.618163 6.970099 44 H 3.253335 3.987948 4.074917 10.890993 4.125883 45 H 2.493293 4.192285 2.733741 9.133998 3.735447 46 H 5.545743 6.777739 2.967553 9.574320 6.506055 47 H 6.584255 7.818559 3.476156 10.518857 7.647149 48 H 6.031812 6.808223 4.164489 11.264545 6.877847 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304332 1.554895 0.000000 14 C 4.747882 2.550084 1.563676 0.000000 15 C 5.799567 3.915468 2.550951 1.532828 0.000000 16 C 5.398339 2.952346 2.506592 1.501452 2.481912 17 C 7.138979 4.728050 4.784741 3.914222 4.696640 18 C 6.566664 4.325422 4.233741 3.664181 4.351756 19 C 10.172604 8.884677 8.870152 8.897657 9.236670 20 C 7.241881 5.291840 5.235254 4.919380 5.470652 21 C 8.211848 6.309871 6.467359 6.131248 6.771231 22 C 9.070067 7.388222 7.530811 7.326287 7.878667 23 C 9.065981 7.595891 7.571537 7.521734 7.911074 24 C 8.192575 6.772612 6.550513 6.575165 6.835987 25 C 7.238184 5.581705 5.300465 5.214979 5.528570 26 C 3.193602 2.500473 1.520110 2.535464 3.005858 27 C 3.504604 3.548917 2.527363 3.635098 3.696623 28 C 4.155544 4.681984 3.803576 4.789822 4.712620 29 C 4.520627 5.038400 4.344049 5.138119 5.153806 30 C 4.277776 4.361718 3.843298 4.427390 4.681292 31 C 3.628676 3.091649 2.556920 3.118289 3.634304 32 H 3.125428 4.440466 5.149685 6.561166 7.512950 33 H 1.080963 2.858919 3.494952 4.821202 5.814695 34 H 4.215401 2.625440 1.921707 2.517289 3.105138 35 H 4.912367 2.757090 2.171648 1.093874 2.160374 36 H 8.062251 5.683109 5.844030 4.953123 5.702023 37 H 8.457215 6.445814 6.750797 6.296600 7.059368 38 H 9.901832 8.241268 8.489810 8.261319 8.866715 39 H 8.443730 7.247267 6.902646 7.053459 7.170367 40 H 6.703771 5.116946 4.594661 4.584742 4.736874 41 H 3.751901 3.784577 2.716785 3.878059 3.846041 42 H 5.345923 6.082702 5.428256 6.193087 6.127650 43 H 4.971130 5.045117 4.692784 5.099415 5.394503 44 H 2.759544 1.091480 2.191819 2.837862 4.246167 45 H 3.315853 1.091667 2.183750 2.738487 4.175243 46 H 5.931142 4.199199 2.760600 2.162462 1.092016 47 H 6.775560 4.719224 3.508382 2.175905 1.093365 48 H 5.770923 4.236031 2.811615 2.171036 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433501 0.000000 18 C 2.227106 1.371369 0.000000 19 C 7.728603 6.612901 5.696190 0.000000 20 C 3.589425 2.535818 1.466871 4.229462 0.000000 21 C 4.716505 3.035402 2.501057 3.718272 1.402034 22 C 5.971060 4.412307 3.771998 2.451972 2.423549 23 C 6.315807 5.208179 4.266628 1.429584 2.799882 24 C 5.529608 4.940080 3.758690 2.453703 2.423146 25 C 4.145933 3.757897 2.480748 3.720565 1.401788 26 C 3.850916 6.217956 5.724481 10.232261 6.719720 27 C 4.874133 7.224351 6.535197 10.465607 7.335678 28 C 6.135547 8.524594 7.894677 11.801697 8.721209 29 C 6.577714 8.974614 8.533144 12.848758 9.512172 30 C 5.862132 8.191388 7.934858 12.668042 9.052319 31 C 4.509229 6.818438 6.572893 11.426553 7.716879 32 H 6.665899 7.779135 6.864839 8.557801 6.900223 33 H 5.689249 7.582723 7.137517 11.107234 7.961208 34 H 2.466658 4.185717 3.161789 7.043467 3.747500 35 H 2.120452 4.265925 4.329913 9.786718 5.693293 36 H 3.493630 1.080803 2.212797 6.608915 2.938407 37 H 4.822417 2.750757 2.726277 4.586716 2.160773 38 H 6.863892 5.083361 4.650502 2.668519 3.409659 39 H 6.173818 5.880144 4.630987 2.672006 3.408929 40 H 3.759297 4.019959 2.676273 4.598503 2.149754 41 H 4.895978 7.126406 6.260868 9.699899 6.873096 42 H 7.646540 10.046674 9.613930 13.866152 10.585828 43 H 6.503833 8.747258 8.633259 13.561113 9.826345 44 H 3.391101 5.109808 4.976263 9.817813 6.080886 45 H 2.538300 3.850284 3.471739 8.060117 4.409645 46 H 2.756689 4.809772 4.181083 8.531154 5.063117 47 H 2.706602 4.538159 4.424823 9.431284 5.598585 48 H 3.435140 5.729669 5.403063 10.201566 6.510796 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789170 2.426603 1.401389 0.000000 25 C 2.415690 2.790515 2.412787 1.386545 0.000000 26 C 7.976236 9.012820 8.974753 7.879046 6.675797 27 C 8.647632 9.547405 9.309393 8.103545 7.030244 28 C 10.034053 10.932740 10.671201 9.445724 8.398254 29 C 10.788757 11.788538 11.654840 10.483950 9.353410 30 C 10.265885 11.368028 11.397458 10.318858 9.096699 31 C 8.907842 10.035796 10.125974 9.097184 7.841093 32 H 7.634196 8.049303 7.780221 7.049773 6.580695 33 H 8.967108 9.908390 9.952587 9.053186 8.018773 34 H 5.060355 5.945119 5.793978 4.688570 3.509251 35 H 6.794760 8.062182 8.387487 7.527512 6.153772 36 H 2.941363 4.260828 5.276357 5.281877 4.282928 37 H 1.085932 2.137025 3.392474 3.874775 3.403108 38 H 2.151531 1.085299 2.155802 3.407507 3.875740 39 H 3.874456 3.407827 2.155227 1.085321 2.151489 40 H 3.396140 3.875251 3.398755 2.147602 1.084782 41 H 8.201500 8.985105 8.615188 7.358594 6.388680 42 H 11.867942 12.855573 12.693211 11.503063 10.395528 43 H 10.993503 12.148496 12.261649 11.228897 9.973357 44 H 7.021585 8.176122 8.501991 7.743289 6.516323 45 H 5.322118 6.427460 6.749765 6.055058 4.869854 46 H 6.428680 7.406462 7.268753 6.098176 4.871285 47 H 6.816179 7.962394 8.091671 7.103477 5.793042 48 H 7.825550 8.918200 8.900019 7.773714 6.497000 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383405 2.729632 2.396938 1.386205 32 H 5.572355 5.487757 6.306641 7.116593 7.182647 33 H 2.988970 3.376098 3.750085 3.806511 3.456087 34 H 3.193794 3.607867 4.995321 5.875790 5.633270 35 H 2.757378 4.045397 5.007753 5.056947 4.096189 36 H 7.271958 8.299568 9.595168 10.015021 9.187174 37 H 8.269407 9.082026 10.454158 11.093600 10.446029 38 H 9.986110 10.563501 11.949165 12.775695 12.311058 39 H 8.113067 8.152750 9.440965 10.572577 10.549331 40 H 5.869380 6.112622 7.459364 8.461775 8.293629 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711073 3.937481 4.861423 4.910360 3.989882 45 H 3.451609 4.468973 5.684968 6.099142 5.399145 46 H 3.329233 3.690894 4.799286 5.505199 5.269569 47 H 4.015004 4.757639 5.695253 6.020178 5.451458 48 H 2.668039 3.212848 3.981036 4.302012 3.906051 31 32 33 34 35 31 C 0.000000 32 H 6.463627 0.000000 33 H 3.022483 4.157391 0.000000 34 H 4.431298 4.801270 4.800510 0.000000 35 H 2.815124 7.095013 4.787406 3.515791 0.000000 36 H 7.816442 8.574004 8.516976 5.222828 5.213490 37 H 9.065656 8.093229 9.153429 5.585131 6.806912 38 H 10.964993 8.788378 10.748452 6.965033 8.935708 39 H 9.404642 7.113698 9.321243 4.985765 8.067393 40 H 7.094973 6.259398 7.434808 2.745249 5.604969 41 H 3.370409 5.086510 3.913453 3.164203 4.529217 42 H 3.392302 7.889777 4.568682 6.930100 6.067598 43 H 2.136292 7.999101 4.032731 6.554425 4.565122 44 H 2.767156 5.160327 2.733696 3.624789 2.602215 45 H 4.082671 4.580587 3.813314 2.537928 3.037139 46 H 4.264620 7.234526 6.099870 2.666950 3.062577 47 H 4.444961 8.479375 6.764986 3.925744 2.525935 48 H 3.092639 7.761968 5.617850 3.760414 2.483215 36 37 38 39 40 36 H 0.000000 37 H 2.331872 0.000000 38 H 4.731466 2.467786 0.000000 39 H 6.295663 4.960001 4.299971 0.000000 40 H 4.746118 4.296828 4.960496 2.483308 0.000000 41 H 8.201535 8.747700 10.022151 7.305927 5.429724 42 H 11.083505 12.178163 13.846820 11.550296 9.484638 43 H 9.693798 11.089515 13.060281 11.511885 9.211054 44 H 5.998768 7.017246 8.976167 8.271420 6.090603 45 H 4.751205 5.401327 7.237351 6.647515 4.583930 46 H 5.825911 6.875039 8.439883 6.317103 3.971777 47 H 5.437750 7.020644 8.906517 7.507365 5.105348 48 H 6.734524 8.116832 9.916763 8.029703 5.640805 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423535 5.905144 4.471844 0.000000 45 H 4.544625 7.153942 6.047102 1.775766 0.000000 46 H 3.529170 6.471976 6.104858 4.763964 4.384914 47 H 4.924968 6.946820 6.033107 4.946520 4.831971 48 H 3.566386 5.209702 4.607658 4.432780 4.734069 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344495 0.0740619 0.0661403 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9152647058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8609174776 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000546 0.000220 -0.000332 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156629 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003903 0.000001620 -0.000029860 2 9 0.000001827 0.000000287 -0.000004604 3 9 0.000007206 -0.000000303 -0.000003904 4 8 0.000000741 0.000001371 -0.000014656 5 7 0.000000838 0.000009141 0.000005891 6 7 -0.000000041 0.000001317 -0.000006048 7 7 0.000005828 0.000003649 0.000000797 8 7 -0.000005808 0.000011806 0.000003888 9 7 0.035475690 -0.020833151 0.031755183 10 6 -0.000003171 0.000000872 -0.000001110 11 6 -0.000003208 -0.000005180 0.000002859 12 6 -0.000006353 -0.000007711 0.000001686 13 6 -0.000001422 -0.000014076 0.000000692 14 6 0.000000880 -0.000009578 -0.000002250 15 6 -0.000003359 0.000003616 -0.000002937 16 6 -0.000022916 0.000011471 0.000000893 17 6 0.000029770 -0.000002869 -0.000003851 18 6 -0.000042463 0.000004980 -0.000008302 19 6 -0.034519439 0.020275871 -0.030900909 20 6 0.000093064 -0.000048043 0.000084195 21 6 -0.000080693 0.000049095 -0.000153117 22 6 0.000460668 -0.000214363 -0.000206704 23 6 -0.001132469 0.000664182 -0.001017450 24 6 -0.000086842 -0.000007674 0.000546466 25 6 -0.000142550 0.000081881 -0.000051761 26 6 0.000008706 0.000011563 0.000006892 27 6 -0.000003758 -0.000004506 -0.000003570 28 6 -0.000006026 0.000002258 0.000004179 29 6 0.000001844 -0.000000708 -0.000000740 30 6 -0.000000602 -0.000000033 -0.000000026 31 6 -0.000000965 0.000001426 0.000001814 32 1 -0.000001082 0.000001319 0.000001254 33 1 -0.000001501 0.000001260 0.000001766 34 1 -0.000003989 -0.000001896 0.000016253 35 1 0.000004442 0.000004048 0.000000526 36 1 0.000003126 -0.000001318 -0.000003887 37 1 -0.000014060 0.000005822 -0.000014334 38 1 -0.000011452 0.000001858 0.000018153 39 1 0.000014760 -0.000003934 -0.000013678 40 1 -0.000015014 0.000005917 -0.000006595 41 1 0.000000377 0.000001351 0.000002132 42 1 0.000000967 0.000000771 0.000000066 43 1 0.000000330 0.000000057 -0.000000278 44 1 -0.000000513 -0.000001288 -0.000001239 45 1 -0.000001317 -0.000000801 -0.000001211 46 1 0.000000584 -0.000000709 0.000001256 47 1 0.000000920 0.000000933 -0.000000036 48 1 0.000002351 -0.000001605 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035475690 RMS 0.006044947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970654 RMS 0.003224516 Search for a local minimum. Step number 128 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313765 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89662 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86067 -0.00001 0.00000 -0.00001 -0.00001 1.86066 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78254 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96351 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93036 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93615 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 -0.00001 0.00000 -0.00001 -0.00001 1.91478 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91563 0.00001 0.00000 0.00001 0.00001 1.91563 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14725 A41 2.15481 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11213 -0.00001 0.00000 -0.00001 -0.00001 2.11212 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20935 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11736 0.00004 0.00000 0.00004 0.00004 2.11740 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08016 0.00003 0.00000 0.00003 0.00003 2.08019 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00847 D4 -3.10428 -0.00000 0.00000 -0.00000 -0.00000 -3.10429 D5 1.19095 -0.00000 0.00000 -0.00000 -0.00000 1.19095 D6 -0.92711 -0.00000 0.00000 -0.00000 -0.00000 -0.92711 D7 -3.03063 -0.00000 0.00000 -0.00000 -0.00000 -3.03063 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04827 -0.00000 0.00000 -0.00000 -0.00000 3.04826 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03844 0.00000 0.00000 0.00000 0.00000 -3.03844 D13 0.10604 0.00000 0.00000 0.00000 0.00000 0.10604 D14 -1.58806 0.00000 0.00000 0.00000 0.00000 -1.58805 D15 2.55493 0.00000 0.00000 0.00000 0.00000 2.55493 D16 0.50267 0.00000 0.00000 0.00000 0.00000 0.50268 D17 1.42449 0.00000 0.00000 0.00000 0.00000 1.42449 D18 -0.71571 0.00000 0.00000 0.00000 0.00000 -0.71571 D19 -2.76796 0.00000 0.00000 0.00000 0.00000 -2.76796 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13195 0.00000 0.00000 0.00000 0.00000 3.13196 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 0.88140 0.00001 0.00000 0.00001 0.00001 0.88141 D31 3.00784 0.00000 0.00000 0.00000 0.00000 3.00785 D32 -1.16135 0.00000 0.00000 0.00000 0.00000 -1.16135 D33 3.01134 0.00000 0.00000 0.00000 0.00000 3.01134 D34 -1.14540 -0.00000 0.00000 -0.00000 -0.00000 -1.14541 D35 0.96858 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17271 0.00000 0.00000 0.00000 0.00000 -1.17270 D37 0.95374 -0.00000 0.00000 -0.00000 -0.00000 0.95373 D38 3.06772 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09910 0.00000 0.00000 0.00000 0.00000 1.09910 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D48 -0.04930 0.00000 0.00000 0.00000 0.00000 -0.04930 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D50 2.02684 0.00000 0.00000 0.00000 0.00000 2.02685 D51 -1.06782 0.00000 0.00000 0.00000 0.00000 -1.06782 D52 -2.15190 0.00001 0.00000 0.00001 0.00001 -2.15189 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99801 -0.00000 0.00000 -0.00000 -0.00000 0.99801 D55 3.09726 -0.00000 0.00000 -0.00000 -0.00000 3.09726 D56 -1.08698 -0.00000 0.00000 -0.00000 -0.00000 -1.08698 D57 -1.12088 0.00001 0.00000 0.00001 0.00001 -1.12087 D58 0.97837 0.00000 0.00000 0.00000 0.00000 0.97837 D59 3.07731 0.00000 0.00000 0.00000 0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 -0.00000 0.00000 -0.00000 -0.00000 -1.10018 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99876 D63 2.33527 0.00001 0.00000 0.00001 0.00001 2.33528 D64 -0.80355 0.00001 0.00000 0.00001 0.00001 -0.80354 D65 -1.81625 0.00001 0.00000 0.00001 0.00001 -1.81624 D66 1.32812 0.00001 0.00000 0.00001 0.00001 1.32813 D67 0.27271 0.00001 0.00000 0.00001 0.00001 0.27272 D68 -2.86610 0.00001 0.00000 0.00001 0.00001 -2.86610 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01435 D70 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.09564 0.00000 0.00000 0.00000 0.00000 3.09564 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84581 0.00000 0.00000 0.00000 0.00000 2.84581 D74 -0.29526 0.00000 0.00000 0.00000 0.00000 -0.29526 D75 -0.31068 0.00001 0.00000 0.00001 0.00001 -0.31068 D76 2.83144 0.00001 0.00000 0.00001 0.00001 2.83144 D77 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D78 -0.03717 0.00000 0.00000 0.00000 0.00000 -0.03717 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10390 0.00000 0.00000 0.00000 0.00000 3.10391 D81 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D82 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00337 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13771 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11073 0.00000 0.00000 0.00000 0.00000 -3.11073 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00647 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09782 -0.00000 0.00000 -0.00000 -0.00000 -3.09782 D102 0.02902 -0.00000 0.00000 -0.00000 -0.00000 0.02902 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03507 0.00000 0.00000 0.00000 0.00000 -0.03507 D106 3.09493 0.00000 0.00000 0.00000 0.00000 3.09493 D107 -3.13102 -0.00000 0.00000 -0.00000 -0.00000 -3.13102 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00989 0.00000 0.00000 0.00000 0.00000 -0.00989 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.983445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997610 7.963665 6.676955 2 9 0 -2.064106 10.763428 2.811482 3 9 0 2.429546 9.544487 0.020166 4 8 0 1.047317 8.400198 4.456630 5 7 0 1.087767 11.117219 5.117269 6 7 0 2.050151 10.816576 6.013032 7 7 0 2.794137 12.357831 4.529063 8 7 0 -0.522621 7.364725 6.468678 9 7 0 3.816088 4.329540 11.958188 10 6 0 3.047096 11.588556 5.619059 11 6 0 1.552533 12.026533 4.237191 12 6 0 -0.157054 10.396974 5.118678 13 6 0 -0.093891 9.162249 4.175724 14 6 0 -1.385952 8.298941 4.349926 15 6 0 -1.353279 7.072644 3.430857 16 6 0 -1.511601 7.858390 5.779780 17 6 0 -2.202648 7.297168 8.044593 18 6 0 -0.885103 7.047832 7.757298 19 6 0 3.018413 4.798168 11.243963 20 6 0 0.116037 6.480721 8.667193 21 6 0 -0.084999 6.466882 10.054596 22 6 0 0.861491 5.914223 10.902566 23 6 0 2.039099 5.369021 10.371715 24 6 0 2.255320 5.388719 8.987451 25 6 0 1.300280 5.940460 8.147099 26 6 0 0.035789 9.647476 2.740985 27 6 0 1.180957 9.353099 2.001812 28 6 0 1.318289 9.841866 0.710026 29 6 0 0.344938 10.630003 0.110761 30 6 0 -0.802653 10.931358 0.838226 31 6 0 -0.936758 10.439451 2.127259 32 1 0 3.992142 11.601422 6.143989 33 1 0 0.956970 12.408676 3.420029 34 1 0 0.910650 8.008575 5.338865 35 1 0 -2.250697 8.920422 4.099857 36 1 0 -2.740792 7.102249 8.961402 37 1 0 -0.980064 6.912292 10.478538 38 1 0 0.704835 5.908536 11.976494 39 1 0 3.170262 4.969115 8.581547 40 1 0 1.459652 5.953351 7.074164 41 1 0 1.963870 8.753597 2.449601 42 1 0 0.489567 10.996653 -0.899760 43 1 0 -1.595960 11.542702 0.420791 44 1 0 -0.967247 11.065681 4.822458 45 1 0 -0.325696 10.072321 6.147218 46 1 0 -0.459788 6.479586 3.636901 47 1 0 -2.236395 6.447174 3.586870 48 1 0 -1.327643 7.382259 2.382770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863331 0.000000 3 F 8.733033 5.428643 0.000000 4 O 4.634850 4.239377 4.785621 0.000000 5 N 5.391459 3.921240 5.500392 2.796477 0.000000 6 N 5.836077 5.213430 6.138126 3.044166 1.348688 7 N 7.580665 5.393954 5.327099 4.326602 2.190161 8 N 2.554932 5.225174 7.419566 2.754133 4.301264 9 N 9.355467 12.634628 13.100936 8.972720 10.015712 10 C 7.127233 5.889628 5.992261 3.939033 2.076758 11 C 6.569867 4.087562 4.971217 3.667929 1.348109 12 C 4.051911 3.015674 5.780316 2.424032 1.438170 13 C 4.015513 2.882131 4.876730 1.400709 2.470775 14 C 2.850424 2.983354 5.903916 2.437711 3.827635 15 C 3.746317 3.809303 5.661500 2.928732 5.016102 16 C 1.739031 4.189905 7.179743 2.931270 4.220853 17 C 1.716571 6.278503 9.534101 4.965120 5.829995 18 C 2.543340 6.297365 8.779715 4.056791 5.236591 19 C 8.189656 11.511866 12.200325 7.932700 9.010781 20 C 3.981830 7.575220 9.460976 4.720224 5.919741 21 C 4.704479 8.651005 10.792793 6.029683 6.883183 22 C 6.078541 9.876211 11.578611 6.911200 7.784088 23 C 6.764012 10.153474 11.168774 6.720111 7.845764 24 C 6.289834 9.256756 9.884986 5.572846 7.011219 25 C 4.972578 7.940335 8.961657 4.442281 6.001988 26 C 5.246770 2.379050 3.625401 2.349964 2.985553 27 C 6.422454 3.629742 2.350005 2.636667 3.581463 28 C 7.599925 4.087295 1.341355 4.023540 4.593850 29 C 7.835617 3.621489 2.352051 4.934769 5.084712 30 C 6.907663 2.348022 3.611058 4.787694 4.681714 31 C 5.574618 1.357953 4.070970 3.677101 3.673994 32 H 7.897719 6.963187 6.646345 4.665513 3.118333 33 H 6.782654 3.493433 4.683068 4.141328 2.136724 34 H 4.131222 4.777661 5.740612 0.974876 3.121561 35 H 2.848631 2.256412 6.240032 3.357799 4.123880 36 H 2.454932 7.189134 10.613322 6.027222 6.749459 37 H 4.430339 8.648129 11.310677 6.525910 7.120431 38 H 6.783566 10.734731 12.615409 7.929314 8.621252 39 H 7.115999 9.709084 9.735498 5.770109 7.357798 40 H 4.905744 7.329677 7.974699 3.606738 5.534733 41 H 6.565882 4.516079 2.597020 2.234531 3.670248 42 H 8.875024 4.510982 2.592020 5.978594 6.047894 43 H 7.342597 2.557701 4.511990 5.757625 5.425895 44 H 4.145363 2.310515 6.075709 3.361115 2.076692 45 H 3.444732 3.824505 6.738749 2.745769 2.037274 46 H 4.229062 4.648274 5.551814 2.575281 5.108234 47 H 3.525312 4.388731 6.639708 3.918361 5.933085 48 H 4.644013 3.486901 4.936961 3.313236 5.221266 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329209 6.300326 0.000000 9 N 8.974690 10.985888 7.627022 0.000000 10 C 1.321010 1.357889 5.595131 9.667948 0.000000 11 C 2.205726 1.317774 5.569404 11.134683 2.082091 12 C 2.418199 3.591954 3.339263 9.968877 3.454971 13 C 3.272524 4.321724 2.944918 9.960409 4.223267 14 C 4.572878 5.829222 2.471276 10.035088 5.664290 15 C 5.680492 6.807373 3.162856 10.342260 6.674204 16 C 4.635877 6.352059 1.302446 8.888744 5.892512 17 C 5.882157 7.933292 2.304465 7.768412 7.201322 18 C 5.085432 7.221801 1.375629 6.865696 6.375926 19 C 8.032522 10.113787 6.475298 1.168766 8.817581 20 C 5.439211 7.670513 2.454143 5.398944 6.631155 21 C 6.309751 8.574627 3.722425 4.838426 7.464286 22 C 7.025207 9.266971 4.866116 3.514996 8.055456 23 C 6.976683 9.140576 5.077296 2.599059 7.892174 24 C 6.192810 8.290721 4.238605 3.518968 7.100067 25 C 5.375227 7.516944 2.858075 4.842391 6.429879 26 C 4.016309 4.260485 4.406639 11.292826 4.595549 27 C 4.357425 4.244734 5.177712 11.459035 4.643729 28 C 5.441282 4.805544 6.533548 12.772857 5.489836 29 C 6.146491 5.339041 7.199848 13.860239 6.209817 30 C 5.910185 5.347337 6.670928 13.732091 6.173236 31 C 4.915595 4.834090 5.336044 12.512702 5.420720 32 H 2.098681 2.148337 6.199848 9.312152 1.081124 33 H 3.233185 2.146561 6.076585 12.097402 3.142762 34 H 3.104486 4.808257 1.935274 8.111246 4.178418 35 H 5.074735 6.119669 3.319300 10.937799 6.123196 36 H 6.741087 8.826223 3.347065 7.724074 8.049712 37 H 6.660809 8.904759 4.061148 5.644736 7.854935 38 H 7.839746 10.070890 5.827793 3.489049 8.841143 39 H 6.484190 8.435474 4.882678 3.496835 7.253172 40 H 5.012550 7.019669 2.507588 5.660675 6.032648 41 H 4.118418 4.243114 4.925910 10.649705 4.388147 42 H 7.089044 6.052766 8.277035 14.860786 7.027539 43 H 6.715247 6.067561 7.428627 14.643480 6.970083 44 H 3.253338 3.987950 4.074900 10.916709 4.125885 45 H 2.493305 4.192296 2.733714 9.159764 3.735459 46 H 5.545744 6.777739 2.967555 9.599460 6.506056 47 H 6.584255 7.818558 3.476167 10.544946 7.647149 48 H 6.031818 6.808228 4.164495 11.290070 6.877852 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304332 1.554895 0.000000 14 C 4.747878 2.550081 1.563672 0.000000 15 C 5.799564 3.915465 2.550948 1.532827 0.000000 16 C 5.398326 2.952332 2.506581 1.501451 2.481915 17 C 7.138949 4.728026 4.784718 3.914218 4.696636 18 C 6.566635 4.325405 4.233728 3.664193 4.351769 19 C 10.173147 8.885344 8.870831 8.898403 9.237400 20 C 7.241856 5.291841 5.235261 4.919420 5.470693 21 C 8.211787 6.309842 6.467319 6.131246 6.771219 22 C 9.070011 7.388224 7.530792 7.326320 7.878679 23 C 9.065958 7.595906 7.571560 7.521791 7.911135 24 C 8.192646 6.772707 6.550651 6.575324 6.836178 25 C 7.238183 5.581727 5.300514 5.215054 5.528667 26 C 3.193596 2.500471 1.520111 2.535466 3.005860 27 C 3.504602 3.548915 2.527361 3.635094 3.696620 28 C 4.155542 4.681985 3.803576 4.789823 4.712620 29 C 4.520620 5.038405 4.344053 5.138127 5.153813 30 C 4.277765 4.361724 3.843304 4.427403 4.681304 31 C 3.628666 3.091655 2.556928 3.118302 3.634315 32 H 3.125426 4.440471 5.149689 6.561169 7.512952 33 H 1.080963 2.858916 3.494949 4.821194 5.814689 34 H 4.215410 2.625437 1.921708 2.517278 3.105130 35 H 4.912367 2.757090 2.171647 1.093873 2.160371 36 H 8.062220 5.683084 5.844005 4.953117 5.702016 37 H 8.457182 6.445809 6.750783 6.296619 7.059377 38 H 9.901782 8.241272 8.489795 8.261353 8.866729 39 H 8.443792 7.247354 6.902777 7.053611 7.170555 40 H 6.703774 5.116977 4.594722 4.584836 4.736991 41 H 3.751904 3.784571 2.716777 3.878048 3.846030 42 H 5.345916 6.082707 5.428260 6.193096 6.127657 43 H 4.971118 5.045125 4.692792 5.099431 5.394517 44 H 2.759541 1.091480 2.191819 2.837860 4.246165 45 H 3.315855 1.091667 2.183748 2.738481 4.175237 46 H 5.931139 4.199195 2.760596 2.162461 1.092016 47 H 6.775555 4.719218 3.508377 2.175902 1.093365 48 H 5.770925 4.236033 2.811618 2.171039 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433494 0.000000 18 C 2.227124 1.371361 0.000000 19 C 7.729377 6.613656 5.696951 0.000000 20 C 3.589475 2.535846 1.466903 4.230190 0.000000 21 C 4.716518 3.035445 2.501049 3.718920 1.401961 22 C 5.971121 4.412425 3.772051 2.452436 2.423533 23 C 6.315876 5.208230 4.266677 1.430296 2.799899 24 C 5.529748 4.940105 3.758748 2.454162 2.423131 25 C 4.146001 3.757880 2.480748 3.721207 1.401717 26 C 3.850912 6.217942 5.724473 10.232911 6.719726 27 C 4.874122 7.224322 6.535173 10.466183 7.335661 28 C 6.135541 8.524573 7.894657 11.802252 8.721194 29 C 6.577717 8.974612 8.533140 12.849356 9.512175 30 C 5.862142 8.191401 7.934869 12.668699 9.052342 31 C 4.509239 6.818450 6.572906 11.427237 7.716907 32 H 6.665893 7.779095 6.864800 8.558163 6.900169 33 H 5.689233 7.582696 7.137492 11.107804 7.961190 34 H 2.466629 4.185652 3.161736 7.044116 3.747468 35 H 2.120453 4.265936 4.329933 9.787479 5.693341 36 H 3.493619 1.080801 2.212783 6.609638 2.938423 37 H 4.822443 2.750805 2.726267 4.587288 2.160708 38 H 6.863948 5.083463 4.650539 2.668738 3.409626 39 H 6.173949 5.880162 4.631029 2.672217 3.408896 40 H 3.759381 4.019952 2.676273 4.599066 2.149689 41 H 4.895957 7.126359 6.260826 9.700428 6.873057 42 H 7.646544 10.046674 9.613926 13.866733 10.585829 43 H 6.503849 8.747285 8.633280 13.561793 9.826380 44 H 3.391092 5.109800 4.976258 9.818499 6.080901 45 H 2.538281 3.850253 3.471718 8.060804 4.409648 46 H 2.756690 4.809756 4.181085 8.531849 5.063143 47 H 2.706605 4.538163 4.424845 9.432036 5.598638 48 H 3.435145 5.729670 5.403077 10.202278 6.510834 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788965 2.426227 1.401188 0.000000 25 C 2.415504 2.790308 2.412739 1.386619 0.000000 26 C 7.976194 9.012789 8.974768 7.879191 6.675850 27 C 8.647556 9.547321 9.309380 8.103685 7.030284 28 C 10.033978 10.932653 10.671183 9.445862 8.398294 29 C 10.788711 11.788488 11.654839 10.484094 9.353460 30 C 10.265869 11.368024 11.397480 10.319007 9.096759 31 C 8.907832 10.035806 10.126008 9.097334 7.841156 32 H 7.634097 8.049178 7.780159 7.049788 6.580658 33 H 8.967056 9.908349 9.952571 9.053269 8.018782 34 H 5.060263 5.945040 5.793982 4.688706 3.509287 35 H 6.794780 8.062245 8.387550 7.527662 6.153843 36 H 2.941429 4.260982 5.276402 5.281856 4.282885 37 H 1.085936 2.137116 3.392408 3.874574 3.402944 38 H 2.151576 1.085309 2.155610 3.407139 3.875544 39 H 3.874261 3.407459 2.155031 1.085331 2.151532 40 H 3.395974 3.875047 3.398683 2.147688 1.084784 41 H 8.201396 8.984982 8.615156 7.358725 6.388707 42 H 11.867893 12.855517 12.693205 11.503206 10.395576 43 H 10.993506 12.148517 12.261683 11.229048 9.973423 44 H 7.021580 8.176155 8.502017 7.743384 6.516349 45 H 5.322098 6.427482 6.749789 6.055137 4.869866 46 H 6.428642 7.406436 7.268804 6.098376 4.871384 47 H 6.816185 7.962433 8.091748 7.103669 5.793144 48 H 7.825535 8.918204 8.900074 7.773907 6.497096 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572349 5.487746 6.306622 7.116571 7.182630 33 H 2.988963 3.376102 3.750091 3.806510 3.456075 34 H 3.193799 3.607871 4.995325 5.875796 5.633278 35 H 2.757382 4.045398 5.007761 5.056963 4.096210 36 H 7.271944 8.299538 9.595147 10.015020 9.187190 37 H 8.269396 9.081983 10.454121 11.093592 10.446051 38 H 9.986086 10.563427 11.949088 12.775656 12.311063 39 H 8.113207 8.152886 9.441099 10.572716 10.549474 40 H 5.869445 6.112668 7.459409 8.461834 8.293702 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711072 3.937481 4.861429 4.910369 3.989892 45 H 3.451607 4.468968 5.684967 6.099145 5.399152 46 H 3.329232 3.690885 4.799279 5.505198 5.269574 47 H 4.015006 4.757636 5.695256 6.020189 5.451474 48 H 2.668047 3.212851 3.981041 4.302022 3.906064 31 32 33 34 35 31 C 0.000000 32 H 6.463618 0.000000 33 H 3.022467 4.157389 0.000000 34 H 4.431307 4.801288 4.800517 0.000000 35 H 2.815142 7.095018 4.787401 3.515781 0.000000 36 H 7.816455 8.573959 8.516949 5.222761 5.213499 37 H 9.065681 8.093151 9.153408 5.585058 6.806957 38 H 10.965010 8.788257 10.748417 6.964959 8.935773 39 H 9.404787 7.113696 9.321319 4.985895 8.067538 40 H 7.095050 6.259348 7.434824 2.745289 5.605061 41 H 3.370408 5.086502 3.913462 3.164203 4.529211 42 H 3.392304 7.889752 4.568682 6.930106 6.067615 43 H 2.136292 7.999083 4.032715 6.554433 4.565146 44 H 2.767163 5.160330 2.733689 3.624785 2.602216 45 H 4.082677 4.580599 3.813312 2.537919 3.037135 46 H 4.264627 7.234527 6.099864 2.666944 3.062575 47 H 4.444974 8.479376 6.764978 3.925729 2.525929 48 H 3.092652 7.761973 5.617850 3.760415 2.483217 36 37 38 39 40 36 H 0.000000 37 H 2.331941 0.000000 38 H 4.731604 2.467850 0.000000 39 H 6.295642 4.959809 4.299594 0.000000 40 H 4.746089 4.296690 4.960302 2.483366 0.000000 41 H 8.201485 8.747627 10.022038 7.306056 5.429751 42 H 11.083507 12.178156 13.846776 11.550434 9.484694 43 H 9.693828 11.089558 13.060313 11.512031 9.211134 44 H 5.998759 7.017267 8.976204 8.271508 6.090643 45 H 4.751173 5.401324 7.237372 6.647585 4.583951 46 H 5.825890 6.875021 8.439861 6.317302 3.971895 47 H 5.437751 7.020669 8.906557 7.507556 5.105472 48 H 6.734523 8.116843 9.916772 8.029897 5.640919 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423531 5.905155 4.471857 0.000000 45 H 4.544615 7.153947 6.047112 1.775765 0.000000 46 H 3.529154 6.471975 6.104867 4.763961 4.384908 47 H 4.924957 6.946832 6.033127 4.946516 4.831961 48 H 3.566383 5.209712 4.607673 4.432782 4.734069 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343029 0.0740078 0.0660875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0290604835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9746942066 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000362 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245585 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002663 -0.000014122 0.000003232 2 9 -0.000001029 -0.000001596 0.000000361 3 9 -0.000000665 0.000001361 0.000001821 4 8 -0.000003847 -0.000008955 -0.000000454 5 7 -0.000006192 0.000006589 0.000004845 6 7 0.000001103 -0.000003451 -0.000001136 7 7 -0.000002689 -0.000000440 0.000000491 8 7 0.000002012 -0.000001050 -0.000000484 9 7 -0.009855620 0.005789227 -0.008822239 10 6 -0.000000301 0.000000403 0.000001220 11 6 0.000000519 0.000000439 -0.000001330 12 6 -0.000000086 -0.000003799 -0.000000161 13 6 0.000003196 -0.000004655 -0.000001649 14 6 -0.000000694 -0.000005999 -0.000004839 15 6 -0.000005211 -0.000002010 0.000000208 16 6 0.000008912 0.000002971 0.000001403 17 6 -0.000005544 0.000009461 0.000003270 18 6 0.000010787 -0.000007928 -0.000000451 19 6 0.009589400 -0.005632494 0.008586203 20 6 -0.000025832 0.000015196 -0.000022991 21 6 0.000017649 -0.000023066 0.000041106 22 6 -0.000128193 0.000060797 0.000057491 23 6 0.000314218 -0.000184881 0.000282941 24 6 0.000024166 0.000002341 -0.000151490 25 6 0.000044799 -0.000011927 0.000015477 26 6 0.000005431 0.000010964 0.000003630 27 6 -0.000002425 -0.000006412 -0.000001960 28 6 0.000002674 0.000000247 -0.000000698 29 6 -0.000000062 -0.000000104 0.000000055 30 6 0.000000456 -0.000000497 -0.000000348 31 6 0.000001650 0.000001197 -0.000000012 32 1 -0.000001316 0.000001289 0.000001336 33 1 -0.000001338 0.000001892 0.000001526 34 1 0.000005086 0.000008840 -0.000000331 35 1 0.000003894 0.000005467 0.000000693 36 1 -0.000001516 0.000000085 0.000000099 37 1 0.000002045 -0.000004704 0.000003587 38 1 0.000001628 -0.000001847 -0.000005259 39 1 -0.000003488 0.000002375 0.000004360 40 1 0.000004113 -0.000003114 0.000001930 41 1 0.000001397 0.000001735 0.000000463 42 1 0.000000957 0.000000713 0.000000381 43 1 0.000000511 0.000000001 -0.000000128 44 1 -0.000001226 -0.000001672 -0.000001654 45 1 -0.000000133 0.000002185 0.000001011 46 1 0.000000743 -0.000000569 0.000000039 47 1 0.000000651 -0.000000512 -0.000001948 48 1 0.000002072 0.000000031 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855620 RMS 0.001679436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438723 RMS 0.000895852 Search for a local minimum. Step number 129 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313886 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77198 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86066 0.00000 0.00000 0.00000 0.00000 1.86066 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96351 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91563 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89997 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11212 0.00000 0.00000 0.00000 0.00000 2.11213 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11740 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09365 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13975 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D3 0.00847 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10429 -0.00000 0.00000 -0.00000 -0.00000 -3.10429 D5 1.19095 -0.00001 0.00000 -0.00002 -0.00002 1.19093 D6 -0.92711 -0.00001 0.00000 -0.00002 -0.00002 -0.92713 D7 -3.03063 -0.00000 0.00000 -0.00002 -0.00002 -3.03065 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04826 -0.00000 0.00000 -0.00001 -0.00001 3.04826 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03844 0.00000 0.00000 0.00001 0.00001 -3.03843 D13 0.10604 0.00000 0.00000 0.00001 0.00001 0.10605 D14 -1.58805 0.00000 0.00000 0.00001 0.00001 -1.58804 D15 2.55493 0.00000 0.00000 0.00001 0.00001 2.55494 D16 0.50268 0.00000 0.00000 0.00001 0.00001 0.50269 D17 1.42449 0.00000 0.00000 0.00000 0.00000 1.42450 D18 -0.71571 0.00000 0.00000 0.00000 0.00000 -0.71571 D19 -2.76796 0.00000 0.00000 0.00000 0.00000 -2.76796 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13196 0.00000 0.00000 0.00001 0.00001 3.13196 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 0.88141 0.00000 0.00000 0.00000 0.00000 0.88141 D31 3.00785 0.00000 0.00000 0.00000 0.00000 3.00785 D32 -1.16135 -0.00000 0.00000 -0.00000 -0.00000 -1.16135 D33 3.01134 0.00000 0.00000 0.00000 0.00000 3.01134 D34 -1.14541 0.00000 0.00000 0.00001 0.00001 -1.14540 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17270 0.00000 0.00000 0.00000 0.00000 -1.17270 D37 0.95373 0.00000 0.00000 0.00001 0.00001 0.95374 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02028 0.00000 0.00000 0.00001 0.00001 -1.02028 D40 1.09910 0.00000 0.00000 0.00000 0.00000 1.09911 D41 -3.11879 0.00000 0.00000 0.00001 0.00001 -3.11879 D42 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D48 -0.04930 0.00000 0.00000 0.00001 0.00001 -0.04929 D49 3.13922 0.00000 0.00000 0.00000 0.00000 3.13923 D50 2.02685 0.00000 0.00000 0.00001 0.00001 2.02686 D51 -1.06782 0.00000 0.00000 0.00000 0.00000 -1.06781 D52 -2.15189 0.00000 0.00000 0.00001 0.00001 -2.15188 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99801 0.00000 0.00000 0.00001 0.00001 0.99802 D55 3.09726 0.00000 0.00000 0.00001 0.00001 3.09726 D56 -1.08698 0.00000 0.00000 0.00001 0.00001 -1.08698 D57 -1.12087 -0.00000 0.00000 -0.00000 -0.00000 -1.12088 D58 0.97837 -0.00000 0.00000 -0.00000 -0.00000 0.97837 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07731 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 0.00000 0.00000 0.00000 0.00000 -1.10018 D62 0.99876 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33528 0.00001 0.00000 0.00003 0.00003 2.33531 D64 -0.80354 0.00001 0.00000 0.00002 0.00002 -0.80352 D65 -1.81624 0.00001 0.00000 0.00003 0.00003 -1.81620 D66 1.32813 0.00001 0.00000 0.00002 0.00002 1.32815 D67 0.27272 0.00001 0.00000 0.00003 0.00003 0.27276 D68 -2.86610 0.00001 0.00000 0.00002 0.00002 -2.86607 D69 -0.01435 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.09564 0.00000 0.00000 0.00000 0.00000 3.09564 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84581 0.00001 0.00000 0.00004 0.00004 2.84585 D74 -0.29526 0.00001 0.00000 0.00004 0.00004 -0.29522 D75 -0.31068 0.00001 0.00000 0.00004 0.00004 -0.31064 D76 2.83144 0.00001 0.00000 0.00004 0.00004 2.83148 D77 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D78 -0.03717 0.00000 0.00000 0.00000 0.00000 -0.03716 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D81 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D82 0.00337 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13771 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11073 -0.00000 0.00000 -0.00000 -0.00000 -3.11074 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09782 -0.00000 0.00000 -0.00001 -0.00001 -3.09783 D102 0.02902 -0.00000 0.00000 -0.00001 -0.00001 0.02901 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03507 0.00000 0.00000 0.00000 0.00000 -0.03507 D106 3.09493 0.00000 0.00000 0.00001 0.00001 3.09494 D107 -3.13102 -0.00000 0.00000 -0.00000 -0.00000 -3.13102 D108 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00989 0.00000 0.00000 0.00000 0.00000 -0.00989 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033015 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.115713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997074 7.963169 6.677554 2 9 0 -2.064017 10.763069 2.812102 3 9 0 2.429413 9.544398 0.020317 4 8 0 1.047695 8.400009 4.456918 5 7 0 1.088038 11.117022 5.117583 6 7 0 2.050524 10.816411 6.013249 7 7 0 2.794284 12.357733 4.529238 8 7 0 -0.522045 7.364428 6.469112 9 7 0 3.798617 4.340417 11.941698 10 6 0 3.047390 11.588451 5.619196 11 6 0 1.552672 12.026377 4.237476 12 6 0 -0.156737 10.396704 5.119097 13 6 0 -0.093586 9.161994 4.176123 14 6 0 -1.385585 8.298607 4.350428 15 6 0 -1.352920 7.072320 3.431345 16 6 0 -1.511099 7.858026 5.780286 17 6 0 -2.201996 7.296719 8.045130 18 6 0 -0.884443 7.047491 7.757743 19 6 0 3.018931 4.798388 11.243687 20 6 0 0.116771 6.480456 8.667553 21 6 0 -0.084265 6.466564 10.055030 22 6 0 0.862212 5.914019 10.902964 23 6 0 2.040010 5.368892 10.371937 24 6 0 2.256226 5.388658 8.987469 25 6 0 1.301088 5.940326 8.147303 26 6 0 0.035933 9.647240 2.741378 27 6 0 1.181042 9.352928 2.002086 28 6 0 1.318214 9.841713 0.710291 29 6 0 0.344759 10.629802 0.111131 30 6 0 -0.802774 10.931089 0.838715 31 6 0 -0.936720 10.439164 2.127758 32 1 0 3.992485 11.601359 6.144035 33 1 0 0.957010 12.408505 3.420379 34 1 0 0.911142 8.008383 5.339160 35 1 0 -2.250385 8.920045 4.100436 36 1 0 -2.740075 7.101747 8.961968 37 1 0 -0.979367 6.911869 10.478992 38 1 0 0.705588 5.908278 11.976886 39 1 0 3.171179 4.969172 8.581494 40 1 0 1.460374 5.953294 7.074358 41 1 0 1.964034 8.753465 2.449790 42 1 0 0.489265 10.996467 -0.899403 43 1 0 -1.596157 11.542393 0.421365 44 1 0 -0.966998 11.065365 4.822959 45 1 0 -0.325263 10.072031 6.147651 46 1 0 -0.459379 6.479308 3.637310 47 1 0 -2.235989 6.446798 3.587420 48 1 0 -1.327383 7.381949 2.383260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863306 0.000000 3 F 8.733032 5.428641 0.000000 4 O 4.634890 4.239366 4.785625 0.000000 5 N 5.391514 3.921221 5.500414 2.796474 0.000000 6 N 5.836140 5.213409 6.138144 3.044148 1.348690 7 N 7.580717 5.393940 5.327134 4.326591 2.190158 8 N 2.554938 5.225147 7.419592 2.754167 4.301274 9 N 9.328288 12.608349 13.079582 8.948172 9.991905 10 C 7.127295 5.889610 5.992286 3.939015 2.076758 11 C 6.569918 4.087551 4.971250 3.667929 1.348110 12 C 4.051962 3.015654 5.780325 2.424032 1.438166 13 C 4.015542 2.882116 4.876729 1.400710 2.470772 14 C 2.850426 2.983335 5.903903 2.437718 3.827636 15 C 3.746295 3.809298 5.661477 2.928738 5.016103 16 C 1.739042 4.189881 7.179744 2.931292 4.220869 17 C 1.716557 6.278471 9.534130 4.965179 5.830057 18 C 2.543322 6.297323 8.779747 4.056834 5.236621 19 C 8.188879 11.511100 12.199844 7.932067 9.010141 20 C 3.981779 7.575151 9.461012 4.720249 5.919745 21 C 4.704426 8.650975 10.792920 6.029793 6.883272 22 C 6.078420 9.876140 11.578764 6.911299 7.784141 23 C 6.763945 10.153388 11.168819 6.720104 7.845730 24 C 6.289752 9.256563 9.884836 5.572672 7.011051 25 C 4.972550 7.940223 8.961605 4.442205 6.001897 26 C 5.246781 2.379047 3.625396 2.349963 2.985554 27 C 6.422466 3.629742 2.350001 2.636671 3.581479 28 C 7.599925 4.087297 1.341351 4.023544 4.593868 29 C 7.835603 3.621492 2.352049 4.934771 5.084723 30 C 6.907644 2.348025 3.611055 4.787692 4.681715 31 C 5.574608 1.357954 4.070966 3.677098 3.673988 32 H 7.897785 6.963169 6.646368 4.665490 3.118333 33 H 6.782697 3.493432 4.683109 4.141338 2.136726 34 H 4.131283 4.777645 5.740608 0.974868 3.121541 35 H 2.848629 2.256386 6.240008 3.357804 4.123877 36 H 2.454923 7.189102 10.613354 6.027285 6.749532 37 H 4.430271 8.648087 11.310786 6.526018 7.120546 38 H 6.783451 10.734662 12.615566 7.929418 8.621329 39 H 7.115923 9.708883 9.735331 5.769918 7.357596 40 H 4.905700 7.329535 7.974620 3.606620 5.534590 41 H 6.565908 4.516079 2.597016 2.234541 3.670271 42 H 8.875005 4.510985 2.592019 5.978596 6.047907 43 H 7.342568 2.557706 4.511988 5.757622 5.425892 44 H 4.145401 2.310494 6.075716 3.361116 2.076690 45 H 3.444803 3.824485 6.738758 2.745770 2.037269 46 H 4.229044 4.648273 5.551805 2.575290 5.108238 47 H 3.525274 4.388722 6.639678 3.918371 5.933088 48 H 4.643990 3.486905 4.936923 3.313231 5.221259 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329216 6.300337 0.000000 9 N 8.952141 10.964972 7.600128 0.000000 10 C 1.321010 1.357890 5.595141 9.647403 0.000000 11 C 2.205730 1.317772 5.569418 11.111854 2.082093 12 C 2.418194 3.591948 3.339265 9.943406 3.454965 13 C 3.272512 4.321716 2.944931 9.934837 4.223255 14 C 4.572872 5.829218 2.471278 10.008526 5.664284 15 C 5.680483 6.807368 3.162865 10.316382 6.674194 16 C 4.635890 6.352071 1.302440 8.861696 5.892524 17 C 5.882236 7.933358 2.304485 7.741468 7.201401 18 C 5.085474 7.221838 1.375627 6.838478 6.375972 19 C 8.031930 10.113259 6.474538 1.142307 8.817067 20 C 5.439231 7.670535 2.454105 5.371758 6.631186 21 C 6.309872 8.574748 3.722447 4.812151 7.464424 22 C 7.025300 9.267078 4.866096 3.489652 8.055581 23 C 6.976656 9.140567 5.077236 2.571888 7.892166 24 C 6.192641 8.290557 4.238464 3.493601 7.099904 25 C 5.375132 7.516858 2.858007 4.816097 6.429792 26 C 4.016302 4.260483 4.406652 11.267921 4.595542 27 C 4.357432 4.244750 5.177737 11.435595 4.643738 28 C 5.441295 4.805570 6.533569 12.749947 5.489854 29 C 6.146500 5.339062 7.199857 13.836466 6.209831 30 C 5.910184 5.347345 6.670926 13.707151 6.173239 31 C 4.915586 4.834087 5.336040 12.487256 5.420713 32 H 2.098681 2.148339 6.199859 9.293641 1.081124 33 H 3.233189 2.146560 6.076603 12.074007 3.142765 34 H 3.104450 4.808226 1.935329 8.086099 4.178380 35 H 5.074729 6.119661 3.319296 10.910948 6.123189 36 H 6.741181 8.826303 3.347087 7.697937 8.049808 37 H 6.660972 8.904912 4.061168 5.619699 7.855114 38 H 7.839871 10.071027 5.827781 3.467889 8.841303 39 H 6.483976 8.435263 4.882552 3.475626 7.252957 40 H 5.012398 7.019529 2.507510 5.635579 6.032505 41 H 4.118431 4.243132 4.925948 10.627183 4.388159 42 H 7.089056 6.052792 8.277045 14.837408 7.027558 43 H 6.715244 6.067567 7.428617 14.618143 6.970085 44 H 3.253338 3.987948 4.074891 10.890934 4.125884 45 H 2.493297 4.192287 2.733711 9.133935 3.735450 46 H 5.545734 6.777739 2.967569 9.574353 6.506047 47 H 6.584250 7.818556 3.476176 10.518901 7.647143 48 H 6.031800 6.808215 4.164501 11.264569 6.877833 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304333 1.554895 0.000000 14 C 4.747881 2.550085 1.563675 0.000000 15 C 5.799568 3.915469 2.550952 1.532828 0.000000 16 C 5.398343 2.952347 2.506594 1.501452 2.481910 17 C 7.139007 4.728072 4.784753 3.914221 4.696626 18 C 6.566667 4.325418 4.233743 3.664182 4.351759 19 C 10.172548 8.884628 8.870134 8.897658 9.236695 20 C 7.241867 5.291819 5.235250 4.919382 5.470665 21 C 8.211883 6.309888 6.467378 6.131256 6.771236 22 C 9.070081 7.388222 7.530821 7.326293 7.878677 23 C 9.065937 7.595849 7.571523 7.521735 7.911097 24 C 8.192481 6.772534 6.550475 6.575161 6.836020 25 C 7.238098 5.581630 5.300427 5.214974 5.528601 26 C 3.193603 2.500474 1.520110 2.535462 3.005858 27 C 3.504626 3.548926 2.527363 3.635089 3.696608 28 C 4.155570 4.681994 3.803576 4.789812 4.712603 29 C 4.520641 5.038408 4.344049 5.138112 5.153796 30 C 4.277775 4.361721 3.843298 4.427387 4.681291 31 C 3.628667 3.091648 2.556920 3.118289 3.634310 32 H 3.125428 4.440465 5.149675 6.561161 7.512938 33 H 1.080963 2.858919 3.494959 4.821204 5.814703 34 H 4.215393 2.625428 1.921705 2.517295 3.105149 35 H 4.912364 2.757092 2.171647 1.093874 2.160374 36 H 8.062288 5.683137 5.844043 4.953123 5.702005 37 H 8.457301 6.445872 6.750839 6.296614 7.059364 38 H 9.901876 8.241289 8.489832 8.261328 8.866720 39 H 8.443589 7.247160 6.902589 7.053450 7.170407 40 H 6.703637 5.116833 4.594595 4.584732 4.736917 41 H 3.751932 3.784588 2.716785 3.878049 3.846021 42 H 5.345939 6.082711 5.428256 6.193079 6.127638 43 H 4.971123 5.045118 4.692784 5.099413 5.394506 44 H 2.759541 1.091480 2.191819 2.837860 4.246168 45 H 3.315852 1.091667 2.183750 2.738490 4.175245 46 H 5.931148 4.199200 2.760603 2.162462 1.092016 47 H 6.775560 4.719225 3.508382 2.175905 1.093365 48 H 5.770922 4.236032 2.811614 2.171036 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227106 1.371369 0.000000 19 C 7.728604 6.612905 5.696192 0.000000 20 C 3.589425 2.535819 1.466871 4.229463 0.000000 21 C 4.716509 3.035398 2.501057 3.718272 1.402034 22 C 5.971063 4.412306 3.771998 2.451972 2.423549 23 C 6.315808 5.208183 4.266629 1.429584 2.799883 24 C 5.529606 4.940086 3.758690 2.453703 2.423147 25 C 4.145930 3.757904 2.480749 3.720565 1.401788 26 C 3.850916 6.217963 5.724483 10.232249 6.719718 27 C 4.874130 7.224356 6.535201 10.465604 7.335681 28 C 6.135542 8.524596 7.894679 11.801695 8.721212 29 C 6.577709 8.974616 8.533145 12.848751 9.512171 30 C 5.862129 8.191391 7.934857 12.668027 9.052315 31 C 4.509229 6.818444 6.572893 11.426535 7.716874 32 H 6.665906 7.779183 6.864852 8.557726 6.900214 33 H 5.689252 7.582744 7.137517 11.107185 7.961194 34 H 2.466668 4.185734 3.161801 7.043457 3.747504 35 H 2.120453 4.265927 4.329913 9.786714 5.693292 36 H 3.493629 1.080803 2.212798 6.608923 2.938410 37 H 4.822426 2.750748 2.726279 4.586715 2.160774 38 H 6.863897 5.083358 4.650502 2.668519 3.409659 39 H 6.173814 5.880151 4.630987 2.672006 3.408929 40 H 3.759292 4.019968 2.676275 4.598502 2.149754 41 H 4.895974 7.126412 6.260873 9.699901 6.873102 42 H 7.646535 10.046675 9.613930 13.866147 10.585828 43 H 6.503831 8.747261 8.633256 13.561095 9.826339 44 H 3.391098 5.109823 4.976252 9.817758 6.080859 45 H 2.538303 3.850313 3.471732 8.060058 4.409616 46 H 2.756686 4.809756 4.181086 8.531185 5.063131 47 H 2.706601 4.538138 4.424828 9.431324 5.598604 48 H 3.435139 5.729658 5.403066 10.201588 6.510807 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789170 2.426603 1.401389 0.000000 25 C 2.415689 2.790514 2.412787 1.386545 0.000000 26 C 7.976256 9.012833 8.974744 7.879015 6.675766 27 C 8.647659 9.547427 9.309391 8.103519 7.030217 28 C 10.034079 10.932762 10.671201 9.445700 8.398230 29 C 10.788778 11.788554 11.654835 10.483924 9.353385 30 C 10.265900 11.368037 11.397446 10.318828 9.096670 31 C 8.907855 10.035802 10.125960 9.097151 7.841062 32 H 7.634258 8.049338 7.780165 7.049636 6.580578 33 H 8.967135 9.908401 9.952548 9.053105 8.018700 34 H 5.060383 5.945138 5.793971 4.688536 3.509214 35 H 6.794765 8.062185 8.387484 7.527504 6.153764 36 H 2.941355 4.260825 5.276364 5.281889 4.282941 37 H 1.085932 2.137024 3.392474 3.874775 3.403108 38 H 2.151530 1.085299 2.155802 3.407507 3.875739 39 H 3.874456 3.407827 2.155227 1.085321 2.151489 40 H 3.396139 3.875250 3.398755 2.147601 1.084782 41 H 8.201532 8.985133 8.615192 7.358570 6.388655 42 H 11.867963 12.855590 12.693207 11.503039 10.395504 43 H 10.993514 12.148500 12.261635 11.228866 9.973329 44 H 7.021592 8.176113 8.501944 7.743211 6.516249 45 H 5.322132 6.427453 6.749713 6.054968 4.869766 46 H 6.428686 7.406475 7.268780 6.098215 4.871322 47 H 6.816178 7.962404 8.091707 7.103533 5.793096 48 H 7.825556 8.918211 8.900039 7.773740 6.497024 26 27 28 29 30 26 C 0.000000 27 C 1.394434 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729632 2.396938 1.386205 32 H 5.572339 5.487750 6.306636 7.116584 7.182632 33 H 2.988982 3.376137 3.750130 3.806542 3.456095 34 H 3.193793 3.607867 4.995321 5.875790 5.633269 35 H 2.757372 4.045386 5.007740 5.056935 4.096182 36 H 7.271967 8.299574 9.595171 10.015023 9.187178 37 H 8.269448 9.082074 10.454204 11.093641 10.446064 38 H 9.986135 10.563536 11.949201 12.775724 12.311078 39 H 8.113017 8.152703 9.440920 10.572532 10.549284 40 H 5.869326 6.112567 7.459314 8.461728 8.293583 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711076 3.937492 4.861437 4.910371 3.989888 45 H 3.451610 4.468979 5.684976 6.099148 5.399148 46 H 3.329238 3.690885 4.799276 5.505195 5.269574 47 H 4.015002 4.757622 5.695232 6.020162 5.451453 48 H 2.668038 3.212826 3.981012 4.301997 3.906051 31 32 33 34 35 31 C 0.000000 32 H 6.463609 0.000000 33 H 3.022480 4.157391 0.000000 34 H 4.431297 4.801247 4.800510 0.000000 35 H 2.815120 7.095010 4.787402 3.515795 0.000000 36 H 7.816449 8.574067 8.517003 5.222846 5.213492 37 H 9.065690 8.093361 9.153501 5.585181 6.806925 38 H 10.965010 8.788459 10.748487 6.965063 8.935713 39 H 9.404593 7.113484 9.321123 4.985710 8.067381 40 H 7.094924 6.259211 7.434695 2.745170 5.604957 41 H 3.370409 5.086508 3.913497 3.164204 4.529206 42 H 3.392302 7.889770 4.568715 6.930100 6.067585 43 H 2.136292 7.999084 4.032728 6.554424 4.565116 44 H 2.767157 5.160330 2.733691 3.624778 2.602215 45 H 4.082672 4.580591 3.813312 2.537913 3.037146 46 H 4.264630 7.234513 6.099885 2.666963 3.062577 47 H 4.444963 8.479367 6.764990 3.925758 2.525933 48 H 3.092647 7.761949 5.617859 3.760420 2.483216 36 37 38 39 40 36 H 0.000000 37 H 2.331846 0.000000 38 H 4.731458 2.467784 0.000000 39 H 6.295679 4.960001 4.299970 0.000000 40 H 4.746134 4.296829 4.960495 2.483307 0.000000 41 H 8.201542 8.747753 10.022193 7.305880 5.429665 42 H 11.083506 12.178205 13.846850 11.550253 9.484592 43 H 9.693801 11.089546 13.060296 11.511838 9.211010 44 H 5.998789 7.017292 8.976177 8.271316 6.090501 45 H 4.751241 5.401388 7.237367 6.647396 4.583806 46 H 5.825889 6.875035 8.439891 6.317153 3.971831 47 H 5.437723 7.020623 8.906516 7.507438 5.105426 48 H 6.734509 8.116832 9.916770 8.029736 5.640837 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423546 5.905157 4.471848 0.000000 45 H 4.544631 7.153950 6.047105 1.775765 0.000000 46 H 3.529154 6.471971 6.104866 4.763965 4.384913 47 H 4.924947 6.946802 6.033106 4.946519 4.831973 48 H 3.566358 5.209686 4.607664 4.432783 4.734071 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344493 0.0740622 0.0661402 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9157720858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8614248713 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000546 0.000220 -0.000333 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156629 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003867 0.000001752 -0.000029818 2 9 0.000001843 0.000000314 -0.000004592 3 9 0.000007208 -0.000000299 -0.000003902 4 8 0.000000733 0.000001402 -0.000014602 5 7 0.000000985 0.000008881 0.000005716 6 7 -0.000000080 0.000001380 -0.000005986 7 7 0.000005820 0.000003665 0.000000813 8 7 -0.000005807 0.000011805 0.000003892 9 7 0.035475987 -0.020832349 0.031755408 10 6 -0.000003175 0.000000882 -0.000001104 11 6 -0.000003261 -0.000005072 0.000002941 12 6 -0.000006327 -0.000007551 0.000001706 13 6 -0.000001407 -0.000013890 0.000000737 14 6 0.000000900 -0.000009437 -0.000002216 15 6 -0.000003320 0.000003654 -0.000002980 16 6 -0.000022931 0.000011281 0.000000832 17 6 0.000029722 -0.000003032 -0.000003905 18 6 -0.000042452 0.000005102 -0.000008246 19 6 -0.034519737 0.020275068 -0.030901128 20 6 0.000093089 -0.000048040 0.000084177 21 6 -0.000080661 0.000049165 -0.000153109 22 6 0.000460671 -0.000214366 -0.000206702 23 6 -0.001132477 0.000664170 -0.001017459 24 6 -0.000086859 -0.000007705 0.000546464 25 6 -0.000142606 0.000081761 -0.000051773 26 6 0.000008518 0.000011115 0.000006719 27 6 -0.000003623 -0.000004239 -0.000003465 28 6 -0.000006016 0.000002274 0.000004185 29 6 0.000001861 -0.000000678 -0.000000727 30 6 -0.000000591 -0.000000011 -0.000000016 31 6 -0.000001018 0.000001334 0.000001776 32 1 -0.000001080 0.000001316 0.000001251 33 1 -0.000001475 0.000001201 0.000001720 34 1 -0.000004007 -0.000001951 0.000016227 35 1 0.000004375 0.000003989 0.000000619 36 1 0.000003134 -0.000001310 -0.000003881 37 1 -0.000014048 0.000005850 -0.000014335 38 1 -0.000011436 0.000001887 0.000018155 39 1 0.000014755 -0.000003945 -0.000013678 40 1 -0.000015004 0.000005946 -0.000006594 41 1 0.000000367 0.000001332 0.000002123 42 1 0.000000964 0.000000765 0.000000064 43 1 0.000000325 0.000000049 -0.000000282 44 1 -0.000000495 -0.000001258 -0.000001234 45 1 -0.000001353 -0.000000828 -0.000001223 46 1 0.000000592 -0.000000701 0.000001247 47 1 0.000000927 0.000000925 -0.000000026 48 1 0.000002339 -0.000001604 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035475987 RMS 0.006044949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970674 RMS 0.003224517 Search for a local minimum. Step number 130 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313765 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77198 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86066 -0.00001 0.00000 -0.00001 -0.00001 1.86066 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93036 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 -0.00001 0.00000 -0.00001 -0.00001 1.91478 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91563 0.00001 0.00000 0.00001 0.00001 1.91563 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89997 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14724 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11213 -0.00001 0.00000 -0.00001 -0.00001 2.11212 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99054 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10779 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08016 0.00003 0.00000 0.00003 0.00003 2.08019 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09365 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13975 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10429 -0.00000 0.00000 -0.00000 -0.00000 -3.10429 D5 1.19093 -0.00000 0.00000 -0.00000 -0.00000 1.19093 D6 -0.92713 -0.00000 0.00000 -0.00000 -0.00000 -0.92713 D7 -3.03065 -0.00000 0.00000 -0.00000 -0.00000 -3.03065 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04826 -0.00000 0.00000 -0.00000 -0.00000 3.04826 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03843 0.00000 0.00000 0.00000 0.00000 -3.03843 D13 0.10605 0.00000 0.00000 0.00000 0.00000 0.10605 D14 -1.58804 0.00000 0.00000 0.00000 0.00000 -1.58804 D15 2.55494 0.00000 0.00000 0.00000 0.00000 2.55495 D16 0.50269 0.00000 0.00000 0.00000 0.00000 0.50269 D17 1.42450 0.00000 0.00000 0.00000 0.00000 1.42450 D18 -0.71571 0.00000 0.00000 0.00000 0.00000 -0.71570 D19 -2.76796 0.00000 0.00000 0.00000 0.00000 -2.76796 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13196 0.00000 0.00000 0.00000 0.00000 3.13197 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01402 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 0.88141 0.00001 0.00000 0.00001 0.00001 0.88141 D31 3.00785 0.00000 0.00000 0.00000 0.00000 3.00785 D32 -1.16135 0.00000 0.00000 0.00000 0.00000 -1.16134 D33 3.01134 0.00000 0.00000 0.00000 0.00000 3.01134 D34 -1.14540 -0.00000 0.00000 -0.00000 -0.00000 -1.14540 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17270 0.00000 0.00000 0.00000 0.00000 -1.17270 D37 0.95374 -0.00000 0.00000 -0.00000 -0.00000 0.95374 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 0.00000 0.00000 0.00000 0.00000 1.09911 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05257 D48 -0.04929 0.00000 0.00000 0.00000 0.00000 -0.04928 D49 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D50 2.02686 0.00000 0.00000 0.00000 0.00000 2.02686 D51 -1.06781 0.00000 0.00000 0.00000 0.00000 -1.06781 D52 -2.15188 0.00001 0.00000 0.00001 0.00001 -2.15188 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03663 D54 0.99802 -0.00000 0.00000 -0.00000 -0.00000 0.99802 D55 3.09726 -0.00000 0.00000 -0.00000 -0.00000 3.09726 D56 -1.08698 -0.00000 0.00000 -0.00000 -0.00000 -1.08698 D57 -1.12088 0.00001 0.00000 0.00001 0.00001 -1.12087 D58 0.97837 0.00000 0.00000 0.00000 0.00000 0.97837 D59 3.07731 0.00000 0.00000 0.00000 0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 -0.00000 0.00000 -0.00000 -0.00000 -1.10018 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33531 0.00001 0.00000 0.00001 0.00001 2.33532 D64 -0.80352 0.00001 0.00000 0.00001 0.00001 -0.80351 D65 -1.81620 0.00001 0.00000 0.00001 0.00001 -1.81619 D66 1.32815 0.00001 0.00000 0.00001 0.00001 1.32816 D67 0.27276 0.00001 0.00000 0.00001 0.00001 0.27277 D68 -2.86607 0.00001 0.00000 0.00001 0.00001 -2.86607 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.09564 0.00000 0.00000 0.00000 0.00000 3.09564 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84585 0.00000 0.00000 0.00000 0.00000 2.84585 D74 -0.29522 0.00000 0.00000 0.00000 0.00000 -0.29521 D75 -0.31064 0.00001 0.00000 0.00001 0.00001 -0.31063 D76 2.83148 0.00001 0.00000 0.00001 0.00001 2.83149 D77 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D78 -0.03716 0.00000 0.00000 0.00000 0.00000 -0.03716 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D81 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D82 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 0.00000 0.00000 0.00000 0.00000 -3.11074 D88 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D101 -3.09783 -0.00000 0.00000 -0.00000 -0.00000 -3.09783 D102 0.02901 -0.00000 0.00000 -0.00000 -0.00000 0.02901 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03507 0.00000 0.00000 0.00000 0.00000 -0.03507 D106 3.09494 0.00000 0.00000 0.00000 0.00000 3.09494 D107 -3.13102 -0.00000 0.00000 -0.00000 -0.00000 -3.13102 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13161 0.00000 0.00000 0.00000 0.00000 3.13161 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00989 0.00000 0.00000 0.00000 0.00000 -0.00989 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.981288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997631 7.963618 6.676934 2 9 0 -2.064086 10.763472 2.811514 3 9 0 2.429504 9.544446 0.020136 4 8 0 1.047313 8.400178 4.456617 5 7 0 1.087795 11.117196 5.117275 6 7 0 2.050193 10.816526 6.013015 7 7 0 2.794172 12.357795 4.529057 8 7 0 -0.522626 7.364736 6.468680 9 7 0 3.816107 4.329623 11.958210 10 6 0 3.047141 11.588499 5.619036 11 6 0 1.552559 12.026517 4.237202 12 6 0 -0.157031 10.396961 5.118690 13 6 0 -0.093887 9.162244 4.175724 14 6 0 -1.385957 8.298949 4.349926 15 6 0 -1.353301 7.072657 3.430849 16 6 0 -1.511609 7.858388 5.779776 17 6 0 -2.202670 7.297122 8.044573 18 6 0 -0.885116 7.047819 7.757292 19 6 0 3.018425 4.798233 11.243981 20 6 0 0.116028 6.480724 8.667194 21 6 0 -0.085046 6.466819 10.054590 22 6 0 0.861450 5.914180 10.902565 23 6 0 2.039103 5.369064 10.371727 24 6 0 2.255362 5.388827 8.987469 25 6 0 1.300314 5.940547 8.147112 26 6 0 0.035788 9.647481 2.740989 27 6 0 1.180939 9.353080 2.001799 28 6 0 1.318263 9.841848 0.710012 29 6 0 0.344921 10.630007 0.110762 30 6 0 -0.802653 10.931384 0.838243 31 6 0 -0.936752 10.439476 2.127277 32 1 0 3.992196 11.601345 6.143949 33 1 0 0.956985 12.408682 3.420059 34 1 0 0.910652 8.008565 5.338857 35 1 0 -2.250695 8.920442 4.099861 36 1 0 -2.740822 7.102184 8.961374 37 1 0 -0.980148 6.912160 10.478525 38 1 0 0.704763 5.908441 11.976489 39 1 0 3.170338 4.969289 8.581575 40 1 0 1.459716 5.953485 7.074182 41 1 0 1.963845 8.753561 2.449575 42 1 0 0.489544 10.996657 -0.899760 43 1 0 -1.595953 11.542746 0.420820 44 1 0 -0.967221 11.065678 4.822483 45 1 0 -0.325666 10.072301 6.147229 46 1 0 -0.459818 6.479586 3.636889 47 1 0 -2.236425 6.447198 3.586858 48 1 0 -1.327661 7.382277 2.382763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863349 0.000000 3 F 8.733028 5.428643 0.000000 4 O 4.634865 4.239378 4.785621 0.000000 5 N 5.391503 3.921226 5.500414 2.796479 0.000000 6 N 5.836129 5.213416 6.138132 3.044155 1.348688 7 N 7.580709 5.393931 5.327127 4.326603 2.190161 8 N 2.554932 5.225166 7.419564 2.754133 4.301245 9 N 9.355470 12.634600 13.100941 8.972710 10.015649 10 C 7.127284 5.889608 5.992271 3.939025 2.076758 11 C 6.569907 4.087540 4.971253 3.667936 1.348109 12 C 4.051950 3.015667 5.780328 2.424032 1.438170 13 C 4.015531 2.882131 4.876730 1.400709 2.470775 14 C 2.850423 2.983361 5.903904 2.437711 3.827635 15 C 3.746292 3.809318 5.661477 2.928731 5.016102 16 C 1.739031 4.189908 7.179737 2.931274 4.220858 17 C 1.716571 6.278510 9.534102 4.965134 5.830026 18 C 2.543341 6.297362 8.779718 4.056799 5.236593 19 C 8.189659 11.511841 12.200330 7.932691 9.010724 20 C 3.981831 7.575210 9.460982 4.720228 5.919724 21 C 4.704479 8.651010 10.792823 6.029711 6.883215 22 C 6.078541 9.876209 11.578640 6.911221 7.784099 23 C 6.764015 10.153453 11.168781 6.720105 7.845717 24 C 6.289838 9.256720 9.884967 5.572812 7.011122 25 C 4.972582 7.940302 8.961635 4.442246 6.001898 26 C 5.246780 2.379050 3.625401 2.349964 2.985552 27 C 6.422457 3.629742 2.350005 2.636667 3.581477 28 C 7.599925 4.087295 1.341355 4.023540 4.593865 29 C 7.835618 3.621489 2.352051 4.934769 5.084721 30 C 6.907669 2.348022 3.611058 4.787694 4.681713 31 C 5.574629 1.357953 4.070970 3.677102 3.673987 32 H 7.897773 6.963168 6.646347 4.665500 3.118333 33 H 6.782686 3.493410 4.683122 4.141343 2.136724 34 H 4.131241 4.777660 5.740613 0.974876 3.121548 35 H 2.848637 2.256418 6.240017 3.357799 4.123880 36 H 2.454930 7.189143 10.613324 6.027237 6.749498 37 H 4.430338 8.648155 11.310728 6.525961 7.120514 38 H 6.783565 10.734738 12.615452 7.929348 8.621291 39 H 7.116003 9.709034 9.735457 5.770052 7.357657 40 H 4.905750 7.329631 7.974651 3.606664 5.534593 41 H 6.565884 4.516079 2.597020 2.234531 3.670267 42 H 8.875022 4.510982 2.592020 5.978594 6.047904 43 H 7.342604 2.557701 4.511990 5.757625 5.425890 44 H 4.145399 2.310506 6.075725 3.361115 2.076692 45 H 3.444783 3.824502 6.738758 2.745767 2.037274 46 H 4.229034 4.648289 5.551797 2.575281 5.108236 47 H 3.525271 4.388745 6.639680 3.918361 5.933086 48 H 4.643993 3.486922 4.936929 3.313230 5.221264 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329189 6.300311 0.000000 9 N 8.974615 10.985818 7.627022 0.000000 10 C 1.321010 1.357889 5.595114 9.667870 0.000000 11 C 2.205726 1.317774 5.569388 11.134621 2.082091 12 C 2.418199 3.591954 3.339240 9.968824 3.454971 13 C 3.272516 4.321721 2.944911 9.960390 4.223259 14 C 4.572875 5.829219 2.471278 10.035089 5.664286 15 C 5.680485 6.807369 3.162871 10.342287 6.674195 16 C 4.635883 6.352063 1.302446 8.888744 5.892517 17 C 5.882200 7.933328 2.304465 7.768416 7.201365 18 C 5.085440 7.221808 1.375630 6.865697 6.375936 19 C 8.032455 10.113726 6.475298 1.168766 8.817513 20 C 5.439195 7.670501 2.454143 5.398945 6.631143 21 C 6.309796 8.574673 3.722430 4.838426 7.464338 22 C 7.025227 9.266995 4.866120 3.514996 8.055484 23 C 6.976628 9.140529 5.077296 2.599059 7.892121 24 C 6.192689 8.290613 4.238601 3.518968 7.099943 25 C 5.375115 7.516848 2.858070 4.842391 6.429769 26 C 4.016298 4.260478 4.406635 11.292812 4.595536 27 C 4.357423 4.244746 5.177710 11.459030 4.643729 28 C 5.441282 4.805559 6.533545 12.772854 5.489838 29 C 6.146489 5.339046 7.199844 13.860230 6.209813 30 C 5.910176 5.347327 6.670923 13.732074 6.173224 31 C 4.915583 4.834076 5.336039 12.512682 5.420704 32 H 2.098681 2.148337 6.199833 9.312066 1.081124 33 H 3.233185 2.146561 6.076572 12.097347 3.142762 34 H 3.104462 4.808245 1.935278 8.111234 4.178398 35 H 5.074734 6.119665 3.319299 10.937795 6.123193 36 H 6.741141 8.826269 3.347065 7.724082 8.049767 37 H 6.660918 8.904864 4.061159 5.644734 7.855052 38 H 7.839802 10.070949 5.827798 3.489049 8.841210 39 H 6.484012 8.435307 4.882671 3.496835 7.252982 40 H 5.012376 7.019517 2.507578 5.660675 6.032475 41 H 4.118420 4.243135 4.925909 10.649706 4.388153 42 H 7.089043 6.052773 8.277031 14.860779 7.027537 43 H 6.715238 6.067546 7.428621 14.643459 6.970069 44 H 3.253341 3.987950 4.074874 10.916650 4.125887 45 H 2.493309 4.192297 2.733684 9.159702 3.735462 46 H 5.545735 6.777739 2.967571 9.599493 6.506048 47 H 6.584251 7.818555 3.476188 10.544989 7.647143 48 H 6.031806 6.808220 4.164506 11.290094 6.877838 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304334 1.554895 0.000000 14 C 4.747878 2.550081 1.563671 0.000000 15 C 5.799565 3.915465 2.550948 1.532828 0.000000 16 C 5.398329 2.952333 2.506583 1.501451 2.481914 17 C 7.138977 4.728048 4.784730 3.914218 4.696623 18 C 6.566638 4.325401 4.233730 3.664194 4.351773 19 C 10.173092 8.885295 8.870813 8.898404 9.237425 20 C 7.241842 5.291820 5.235257 4.919421 5.470705 21 C 8.211821 6.309859 6.467338 6.131254 6.771223 22 C 9.070026 7.388224 7.530802 7.326326 7.878689 23 C 9.065914 7.595864 7.571546 7.521792 7.911158 24 C 8.192552 6.772629 6.550614 6.575319 6.836210 25 C 7.238098 5.581651 5.300477 5.215049 5.528697 26 C 3.193597 2.500472 1.520111 2.535463 3.005860 27 C 3.504625 3.548924 2.527361 3.635085 3.696605 28 C 4.155567 4.681995 3.803576 4.789813 4.712603 29 C 4.520634 5.038413 4.344053 5.138120 5.153802 30 C 4.277764 4.361727 3.843304 4.427400 4.681303 31 C 3.628656 3.091654 2.556928 3.118302 3.634321 32 H 3.125426 4.440471 5.149680 6.561164 7.512940 33 H 1.080963 2.858916 3.494957 4.821197 5.814697 34 H 4.215403 2.625425 1.921705 2.517284 3.105141 35 H 4.912363 2.757091 2.171646 1.093873 2.160371 36 H 8.062256 5.683111 5.844018 4.953116 5.701999 37 H 8.457267 6.445867 6.750825 6.296634 7.059373 38 H 9.901826 8.241293 8.489817 8.261362 8.866735 39 H 8.443652 7.247247 6.902721 7.053602 7.170596 40 H 6.703640 5.116865 4.594657 4.584826 4.737034 41 H 3.751934 3.784581 2.716777 3.878038 3.846010 42 H 5.345932 6.082716 5.428260 6.193087 6.127645 43 H 4.971110 5.045126 4.692792 5.099430 5.394520 44 H 2.759539 1.091480 2.191819 2.837858 4.246165 45 H 3.315855 1.091666 2.183748 2.738484 4.175239 46 H 5.931145 4.199196 2.760598 2.162461 1.092016 47 H 6.775555 4.719218 3.508377 2.175902 1.093365 48 H 5.770925 4.236035 2.811617 2.171040 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227125 1.371361 0.000000 19 C 7.729378 6.613660 5.696952 0.000000 20 C 3.589476 2.535847 1.466903 4.230191 0.000000 21 C 4.716522 3.035441 2.501050 3.718920 1.401961 22 C 5.971124 4.412424 3.772052 2.452436 2.423533 23 C 6.315876 5.208233 4.266678 1.430296 2.799900 24 C 5.529746 4.940111 3.758749 2.454162 2.423132 25 C 4.145998 3.757886 2.480749 3.721207 1.401717 26 C 3.850912 6.217949 5.724475 10.232898 6.719724 27 C 4.874119 7.224327 6.535176 10.466180 7.335663 28 C 6.135536 8.524576 7.894659 11.802250 8.721196 29 C 6.577712 8.974614 8.533141 12.849349 9.512174 30 C 5.862139 8.191404 7.934868 12.668684 9.052338 31 C 4.509239 6.818456 6.572905 11.427219 7.716902 32 H 6.665899 7.779143 6.864813 8.558088 6.900160 33 H 5.689236 7.582717 7.137492 11.107755 7.961176 34 H 2.466639 4.185669 3.161747 7.044106 3.747473 35 H 2.120454 4.265938 4.329934 9.787476 5.693340 36 H 3.493619 1.080801 2.212784 6.609646 2.938426 37 H 4.822451 2.750796 2.726269 4.587287 2.160709 38 H 6.863952 5.083460 4.650539 2.668738 3.409626 39 H 6.173944 5.880170 4.631029 2.672217 3.408897 40 H 3.759376 4.019962 2.676274 4.599066 2.149690 41 H 4.895953 7.126365 6.260831 9.700430 6.873063 42 H 7.646539 10.046675 9.613926 13.866728 10.585829 43 H 6.503847 8.747287 8.633278 13.561775 9.826374 44 H 3.391088 5.109815 4.976248 9.818446 6.080874 45 H 2.538285 3.850282 3.471711 8.060745 4.409619 46 H 2.756688 4.809739 4.181088 8.531880 5.063158 47 H 2.706604 4.538142 4.424851 9.432076 5.598657 48 H 3.435145 5.729659 5.403080 10.202300 6.510845 21 22 23 24 25 21 C 0.000000 22 C 1.385759 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788965 2.426227 1.401188 0.000000 25 C 2.415504 2.790308 2.412739 1.386619 0.000000 26 C 7.976214 9.012801 8.974758 7.879160 6.675819 27 C 8.647582 9.547343 9.309379 8.103659 7.030257 28 C 10.034004 10.932676 10.671183 9.445838 8.398270 29 C 10.788731 11.788505 11.654834 10.484068 9.353435 30 C 10.265884 11.368033 11.397469 10.318977 9.096730 31 C 8.907845 10.035812 10.125994 9.097301 7.841126 32 H 7.634158 8.049214 7.780102 7.049651 6.580541 33 H 8.967083 9.908360 9.952532 9.053188 8.018709 34 H 5.060290 5.945059 5.793975 4.688672 3.509250 35 H 6.794785 8.062248 8.387547 7.527654 6.153835 36 H 2.941421 4.260979 5.276408 5.281868 4.282897 37 H 1.085936 2.137115 3.392408 3.874573 3.402944 38 H 2.151575 1.085309 2.155610 3.407138 3.875543 39 H 3.874261 3.407459 2.155031 1.085331 2.151532 40 H 3.395974 3.875046 3.398682 2.147687 1.084784 41 H 8.201427 8.985010 8.615159 7.358701 6.388682 42 H 11.867914 12.855535 12.693201 11.503181 10.395552 43 H 10.993517 12.148521 12.261669 11.229017 9.973394 44 H 7.021587 8.176146 8.501970 7.743306 6.516275 45 H 5.322112 6.427475 6.749737 6.055048 4.869778 46 H 6.428648 7.406449 7.268831 6.098415 4.871421 47 H 6.816185 7.962444 8.091783 7.103725 5.793198 48 H 7.825541 8.918214 8.900094 7.773934 6.497120 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572333 5.487739 6.306617 7.116562 7.182614 33 H 2.988975 3.376140 3.750135 3.806540 3.456083 34 H 3.193799 3.607871 4.995326 5.875796 5.633277 35 H 2.757377 4.045387 5.007747 5.056951 4.096202 36 H 7.271952 8.299544 9.595150 10.015022 9.187194 37 H 8.269437 9.082031 10.454167 11.093634 10.446086 38 H 9.986111 10.563462 11.949124 12.775685 12.311083 39 H 8.113158 8.152839 9.441054 10.572671 10.549428 40 H 5.869390 6.112613 7.459359 8.461787 8.293656 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711075 3.937492 4.861442 4.910381 3.989898 45 H 3.451608 4.468974 5.684975 6.099152 5.399155 46 H 3.329237 3.690876 4.799269 5.505195 5.269579 47 H 4.015004 4.757619 5.695235 6.020173 5.451469 48 H 2.668045 3.212829 3.981017 4.302007 3.906064 31 32 33 34 35 31 C 0.000000 32 H 6.463600 0.000000 33 H 3.022465 4.157389 0.000000 34 H 4.431306 4.801266 4.800517 0.000000 35 H 2.815138 7.095015 4.787397 3.515785 0.000000 36 H 7.816462 8.574022 8.516976 5.222779 5.213501 37 H 9.065715 8.093282 9.153480 5.585107 6.806970 38 H 10.965027 8.788338 10.748453 6.964989 8.935779 39 H 9.404738 7.113483 9.321199 4.985840 8.067525 40 H 7.095001 6.259162 7.434711 2.745210 5.605049 41 H 3.370408 5.086500 3.913505 3.164204 4.529200 42 H 3.392304 7.889744 4.568714 6.930106 6.067602 43 H 2.136292 7.999066 4.032713 6.554433 4.565141 44 H 2.767163 5.160332 2.733683 3.624774 2.602216 45 H 4.082678 4.580603 3.813310 2.537903 3.037142 46 H 4.264637 7.234514 6.099879 2.666957 3.062575 47 H 4.444977 8.479367 6.764982 3.925744 2.525928 48 H 3.092660 7.761954 5.617858 3.760422 2.483218 36 37 38 39 40 36 H 0.000000 37 H 2.331916 0.000000 38 H 4.731595 2.467847 0.000000 39 H 6.295657 4.959809 4.299594 0.000000 40 H 4.746106 4.296691 4.960302 2.483365 0.000000 41 H 8.201492 8.747680 10.022080 7.306008 5.429693 42 H 11.083508 12.178197 13.846806 11.550391 9.484649 43 H 9.693832 11.089589 13.060328 11.511984 9.211090 44 H 5.998780 7.017314 8.976214 8.271404 6.090541 45 H 4.751208 5.401385 7.237387 6.647467 4.583828 46 H 5.825869 6.875017 8.439869 6.317353 3.971949 47 H 5.437724 7.020648 8.906556 7.507629 5.105550 48 H 6.734508 8.116843 9.916779 8.029930 5.640951 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423543 5.905167 4.471860 0.000000 45 H 4.544622 7.153954 6.047115 1.775765 0.000000 46 H 3.529138 6.471970 6.104874 4.763962 4.384906 47 H 4.924936 6.946814 6.033126 4.946515 4.831963 48 H 3.566356 5.209696 4.607678 4.432786 4.734070 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343027 0.0740082 0.0660875 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0295640950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9751978317 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245586 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002627 -0.000013990 0.000003274 2 9 -0.000001014 -0.000001570 0.000000373 3 9 -0.000000663 0.000001365 0.000001823 4 8 -0.000003854 -0.000008923 -0.000000400 5 7 -0.000006046 0.000006331 0.000004672 6 7 0.000001064 -0.000003389 -0.000001074 7 7 -0.000002696 -0.000000423 0.000000507 8 7 0.000002013 -0.000001049 -0.000000480 9 7 -0.009855685 0.005788993 -0.008822286 10 6 -0.000000304 0.000000413 0.000001226 11 6 0.000000467 0.000000545 -0.000001249 12 6 -0.000000061 -0.000003640 -0.000000141 13 6 0.000003211 -0.000004470 -0.000001605 14 6 -0.000000674 -0.000005859 -0.000004804 15 6 -0.000005172 -0.000001973 0.000000165 16 6 0.000008898 0.000002783 0.000001343 17 6 -0.000005594 0.000009297 0.000003216 18 6 0.000010800 -0.000007808 -0.000000394 19 6 0.009589454 -0.005632287 0.008586247 20 6 -0.000025809 0.000015198 -0.000023011 21 6 0.000017680 -0.000022997 0.000041115 22 6 -0.000128213 0.000060752 0.000057487 23 6 0.000314224 -0.000184863 0.000282944 24 6 0.000024167 0.000002343 -0.000151490 25 6 0.000044746 -0.000012041 0.000015467 26 6 0.000005244 0.000010520 0.000003459 27 6 -0.000002290 -0.000006147 -0.000001856 28 6 0.000002683 0.000000261 -0.000000692 29 6 -0.000000046 -0.000000074 0.000000068 30 6 0.000000467 -0.000000475 -0.000000338 31 6 0.000001598 0.000001106 -0.000000049 32 1 -0.000001315 0.000001285 0.000001333 33 1 -0.000001312 0.000001834 0.000001480 34 1 0.000005067 0.000008784 -0.000000358 35 1 0.000003827 0.000005408 0.000000784 36 1 -0.000001509 0.000000092 0.000000105 37 1 0.000002057 -0.000004676 0.000003585 38 1 0.000001644 -0.000001817 -0.000005256 39 1 -0.000003493 0.000002363 0.000004360 40 1 0.000004123 -0.000003085 0.000001930 41 1 0.000001387 0.000001715 0.000000454 42 1 0.000000954 0.000000707 0.000000378 43 1 0.000000507 -0.000000007 -0.000000132 44 1 -0.000001208 -0.000001643 -0.000001648 45 1 -0.000000169 0.000002159 0.000000998 46 1 0.000000751 -0.000000560 0.000000029 47 1 0.000000658 -0.000000520 -0.000001939 48 1 0.000002061 0.000000031 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855685 RMS 0.001679433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438704 RMS 0.000895851 Search for a local minimum. Step number 131 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313883 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64899 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86066 0.00000 0.00000 0.00000 0.00000 1.86066 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91563 -0.00000 0.00000 -0.00001 -0.00001 1.91562 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11212 0.00000 0.00000 0.00000 0.00000 2.11212 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99054 0.00001 0.00000 0.00002 0.00002 1.99056 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10779 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09235 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13994 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10429 -0.00000 0.00000 -0.00000 -0.00000 -3.10429 D5 1.19093 -0.00001 0.00000 -0.00002 -0.00002 1.19091 D6 -0.92713 -0.00001 0.00000 -0.00002 -0.00002 -0.92715 D7 -3.03065 -0.00000 0.00000 -0.00002 -0.00002 -3.03067 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04826 -0.00000 0.00000 -0.00000 -0.00000 3.04825 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03843 0.00000 0.00000 0.00001 0.00001 -3.03843 D13 0.10605 0.00000 0.00000 0.00001 0.00001 0.10606 D14 -1.58804 0.00000 0.00000 0.00001 0.00001 -1.58803 D15 2.55495 0.00000 0.00000 0.00001 0.00001 2.55496 D16 0.50269 0.00000 0.00000 0.00001 0.00001 0.50270 D17 1.42450 0.00000 0.00000 0.00000 0.00000 1.42450 D18 -0.71570 0.00000 0.00000 0.00000 0.00000 -0.71570 D19 -2.76796 0.00000 0.00000 0.00000 0.00000 -2.76796 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13197 0.00000 0.00000 0.00001 0.00001 3.13197 D28 0.01402 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D30 0.88141 -0.00000 0.00000 -0.00000 -0.00000 0.88141 D31 3.00785 0.00000 0.00000 0.00000 0.00000 3.00786 D32 -1.16134 -0.00000 0.00000 -0.00000 -0.00000 -1.16135 D33 3.01134 0.00000 0.00000 0.00000 0.00000 3.01135 D34 -1.14540 0.00000 0.00000 0.00001 0.00001 -1.14540 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17270 0.00000 0.00000 0.00000 0.00000 -1.17270 D37 0.95374 0.00000 0.00000 0.00001 0.00001 0.95375 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09911 0.00000 0.00000 0.00000 0.00000 1.09911 D41 -3.11879 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04243 0.00000 0.00000 0.00000 0.00000 1.04244 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05257 0.00000 0.00000 0.00000 0.00000 -1.05256 D48 -0.04928 0.00000 0.00000 0.00001 0.00001 -0.04927 D49 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D50 2.02686 0.00000 0.00000 0.00001 0.00001 2.02688 D51 -1.06781 0.00000 0.00000 0.00000 0.00000 -1.06781 D52 -2.15188 0.00000 0.00000 0.00001 0.00001 -2.15187 D53 1.03663 0.00000 0.00000 0.00000 0.00000 1.03664 D54 0.99802 0.00000 0.00000 0.00001 0.00001 0.99802 D55 3.09726 0.00000 0.00000 0.00001 0.00001 3.09727 D56 -1.08698 0.00000 0.00000 0.00001 0.00001 -1.08697 D57 -1.12087 -0.00000 0.00000 -0.00000 -0.00000 -1.12088 D58 0.97837 -0.00000 0.00000 -0.00000 -0.00000 0.97837 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 0.00000 0.00000 0.00000 0.00000 -1.10018 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33532 0.00001 0.00000 0.00003 0.00003 2.33535 D64 -0.80351 0.00001 0.00000 0.00002 0.00002 -0.80349 D65 -1.81619 0.00001 0.00000 0.00003 0.00003 -1.81616 D66 1.32816 0.00001 0.00000 0.00002 0.00002 1.32818 D67 0.27277 0.00001 0.00000 0.00003 0.00003 0.27280 D68 -2.86607 0.00001 0.00000 0.00002 0.00002 -2.86604 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.09564 0.00000 0.00000 0.00000 0.00000 3.09564 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84585 0.00001 0.00000 0.00004 0.00004 2.84589 D74 -0.29521 0.00001 0.00000 0.00004 0.00004 -0.29518 D75 -0.31063 0.00001 0.00000 0.00004 0.00004 -0.31059 D76 2.83149 0.00001 0.00000 0.00004 0.00004 2.83153 D77 3.12844 0.00000 0.00000 0.00000 0.00000 3.12845 D78 -0.03716 0.00000 0.00000 0.00000 0.00000 -0.03716 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D81 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D82 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 -0.00000 0.00000 -0.00000 -0.00000 -3.11074 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D100 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09783 -0.00000 0.00000 -0.00001 -0.00001 -3.09783 D102 0.02901 -0.00000 0.00000 -0.00001 -0.00001 0.02900 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03507 0.00000 0.00000 0.00000 0.00000 -0.03506 D106 3.09494 0.00000 0.00000 0.00001 0.00001 3.09495 D107 -3.13102 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13161 0.00000 0.00000 0.00000 0.00000 3.13162 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00989 0.00000 0.00000 0.00000 0.00000 -0.00988 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033016 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.114544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997095 7.963123 6.677533 2 9 0 -2.063997 10.763112 2.812133 3 9 0 2.429373 9.544359 0.020287 4 8 0 1.047691 8.399989 4.456905 5 7 0 1.088066 11.116999 5.117588 6 7 0 2.050565 10.816361 6.013233 7 7 0 2.794318 12.357697 4.529232 8 7 0 -0.522050 7.364439 6.469115 9 7 0 3.798636 4.340498 11.941719 10 6 0 3.047434 11.588395 5.619173 11 6 0 1.552696 12.026361 4.237487 12 6 0 -0.156714 10.396692 5.119109 13 6 0 -0.093583 9.161989 4.176123 14 6 0 -1.385590 8.298615 4.350427 15 6 0 -1.352941 7.072332 3.431336 16 6 0 -1.511106 7.858024 5.780282 17 6 0 -2.202019 7.296674 8.045111 18 6 0 -0.884456 7.047478 7.757737 19 6 0 3.018944 4.798452 11.243705 20 6 0 0.116762 6.480459 8.667554 21 6 0 -0.084312 6.466502 10.055024 22 6 0 0.862172 5.913977 10.902963 23 6 0 2.040015 5.368934 10.371948 24 6 0 2.256267 5.388764 8.987487 25 6 0 1.301122 5.940411 8.147316 26 6 0 0.035932 9.647245 2.741381 27 6 0 1.181024 9.352910 2.002073 28 6 0 1.318189 9.841695 0.710277 29 6 0 0.344742 10.629806 0.111132 30 6 0 -0.802774 10.931114 0.838732 31 6 0 -0.936714 10.439189 2.127775 32 1 0 3.992538 11.601283 6.143996 33 1 0 0.957025 12.408511 3.420407 34 1 0 0.911144 8.008374 5.339152 35 1 0 -2.250383 8.920064 4.100441 36 1 0 -2.740105 7.101683 8.961941 37 1 0 -0.979450 6.911739 10.478980 38 1 0 0.705518 5.908185 11.976881 39 1 0 3.171254 4.969344 8.581522 40 1 0 1.460437 5.953427 7.074376 41 1 0 1.964009 8.753430 2.449765 42 1 0 0.489242 10.996470 -0.899402 43 1 0 -1.596151 11.542435 0.421394 44 1 0 -0.966972 11.065363 4.822984 45 1 0 -0.325234 10.072012 6.147661 46 1 0 -0.459409 6.479308 3.637298 47 1 0 -2.236019 6.446822 3.587408 48 1 0 -1.327402 7.381967 2.383254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863324 0.000000 3 F 8.733028 5.428641 0.000000 4 O 4.634904 4.239367 4.785625 0.000000 5 N 5.391558 3.921207 5.500435 2.796476 0.000000 6 N 5.836192 5.213396 6.138150 3.044137 1.348690 7 N 7.580761 5.393918 5.327160 4.326591 2.190158 8 N 2.554937 5.225140 7.419591 2.754167 4.301256 9 N 9.328291 12.608322 13.079587 8.948162 9.991843 10 C 7.127345 5.889592 5.992295 3.939006 2.076758 11 C 6.569957 4.087530 4.971284 3.667936 1.348110 12 C 4.052000 3.015647 5.780338 2.424032 1.438166 13 C 4.015559 2.882117 4.876729 1.400710 2.470772 14 C 2.850426 2.983342 5.903891 2.437718 3.827636 15 C 3.746270 3.809313 5.661455 2.928737 5.016103 16 C 1.739042 4.189884 7.179738 2.931296 4.220874 17 C 1.716557 6.278478 9.534132 4.965192 5.830088 18 C 2.543322 6.297321 8.779750 4.056842 5.236624 19 C 8.188881 11.511075 12.199849 7.932058 9.010085 20 C 3.981780 7.575141 9.461018 4.720252 5.919728 21 C 4.704426 8.650981 10.792950 6.029821 6.883304 22 C 6.078420 9.876138 11.578792 6.911319 7.784152 23 C 6.763948 10.153367 11.168825 6.720099 7.845684 24 C 6.289756 9.256527 9.884817 5.572639 7.010955 25 C 4.972553 7.940191 8.961584 4.442170 6.001808 26 C 5.246791 2.379047 3.625396 2.349964 2.985553 27 C 6.422469 3.629742 2.350001 2.636672 3.581492 28 C 7.599925 4.087297 1.341351 4.023545 4.593882 29 C 7.835604 3.621492 2.352049 4.934771 5.084731 30 C 6.907649 2.348025 3.611055 4.787693 4.681714 31 C 5.574619 1.357955 4.070966 3.677098 3.673982 32 H 7.897838 6.963150 6.646370 4.665478 3.118334 33 H 6.782729 3.493410 4.683161 4.141353 2.136726 34 H 4.131300 4.777643 5.740609 0.974868 3.121529 35 H 2.848635 2.256391 6.239994 3.357803 4.123876 36 H 2.454922 7.189111 10.613357 6.027300 6.749570 37 H 4.430270 8.648112 11.310836 6.526069 7.120629 38 H 6.783450 10.734669 12.615608 7.929452 8.621368 39 H 7.115927 9.708833 9.735291 5.769862 7.357457 40 H 4.905706 7.329489 7.974572 3.606546 5.534452 41 H 6.565909 4.516079 2.597016 2.234541 3.670289 42 H 8.875004 4.510985 2.592019 5.978596 6.047916 43 H 7.342574 2.557706 4.511988 5.757623 5.425888 44 H 4.145436 2.310485 6.075731 3.361116 2.076690 45 H 3.444853 3.824482 6.738768 2.745768 2.037269 46 H 4.229017 4.648287 5.551789 2.575290 5.108240 47 H 3.525234 4.388735 6.639651 3.918371 5.933089 48 H 4.643969 3.486925 4.936892 3.313226 5.221258 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329197 6.300323 0.000000 9 N 8.952068 10.964904 7.600128 0.000000 10 C 1.321010 1.357890 5.595125 9.647327 0.000000 11 C 2.205730 1.317772 5.569403 11.111793 2.082093 12 C 2.418194 3.591947 3.339243 9.943354 3.454965 13 C 3.272505 4.321713 2.944924 9.934819 4.223248 14 C 4.572869 5.829215 2.471279 10.008526 5.664280 15 C 5.680475 6.807365 3.162879 10.316409 6.674186 16 C 4.635896 6.352075 1.302440 8.861697 5.892530 17 C 5.882278 7.933394 2.304485 7.741472 7.201444 18 C 5.085482 7.221845 1.375627 6.838479 6.375981 19 C 8.031864 10.113199 6.474538 1.142307 8.817001 20 C 5.439215 7.670524 2.454106 5.371759 6.631174 21 C 6.309917 8.574793 3.722453 4.812150 7.464476 22 C 7.025320 9.267102 4.866099 3.489652 8.055609 23 C 6.976602 9.140521 5.077236 2.571888 7.892114 24 C 6.192521 8.290451 4.238460 3.493601 7.099783 25 C 5.375022 7.516763 2.858001 4.816098 6.429684 26 C 4.016291 4.260476 4.406648 11.267907 4.595530 27 C 4.357430 4.244761 5.177735 11.435591 4.643737 28 C 5.441295 4.805584 6.533567 12.749945 5.489855 29 C 6.146497 5.339067 7.199853 13.836458 6.209827 30 C 5.910175 5.347336 6.670921 13.707135 6.173228 31 C 4.915574 4.834073 5.336034 12.487236 5.420698 32 H 2.098681 2.148339 6.199843 9.293557 1.081124 33 H 3.233189 2.146560 6.076590 12.073954 3.142765 34 H 3.104426 4.808215 1.935333 8.086087 4.178361 35 H 5.074729 6.119656 3.319295 10.910944 6.123186 36 H 6.741234 8.826349 3.347087 7.697945 8.049862 37 H 6.661079 8.905015 4.061179 5.619697 7.855230 38 H 7.839927 10.071086 5.827786 3.467889 8.841369 39 H 6.483801 8.435100 4.882545 3.475627 7.252771 40 H 5.012226 7.019379 2.507499 5.635579 6.032333 41 H 4.118432 4.243152 4.925948 10.627184 4.388164 42 H 7.089054 6.052799 8.277041 14.837401 7.027556 43 H 6.715235 6.067553 7.428611 14.618123 6.970071 44 H 3.253340 3.987947 4.074866 10.890878 4.125886 45 H 2.493301 4.192288 2.733682 9.133875 3.735453 46 H 5.545725 6.777739 2.967586 9.574386 6.506039 47 H 6.584246 7.818552 3.476196 10.518943 7.647137 48 H 6.031788 6.808207 4.164512 11.264593 6.877819 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304335 1.554895 0.000000 14 C 4.747881 2.550085 1.563675 0.000000 15 C 5.799570 3.915470 2.550952 1.532828 0.000000 16 C 5.398346 2.952349 2.506596 1.501452 2.481909 17 C 7.139035 4.728093 4.784764 3.914221 4.696613 18 C 6.566670 4.325414 4.233745 3.664183 4.351763 19 C 10.172495 8.884581 8.870117 8.897659 9.236721 20 C 7.241853 5.291798 5.235245 4.919383 5.470677 21 C 8.211917 6.309905 6.467396 6.131263 6.771240 22 C 9.070096 7.388223 7.530831 7.326299 7.878688 23 C 9.065894 7.595808 7.571509 7.521736 7.911120 24 C 8.192388 6.772457 6.550439 6.575157 6.836052 25 C 7.238014 5.581556 5.300390 5.214969 5.528631 26 C 3.193603 2.500475 1.520110 2.535460 3.005858 27 C 3.504648 3.548935 2.527364 3.635080 3.696594 28 C 4.155595 4.682004 3.803576 4.789803 4.712587 29 C 4.520655 5.038415 4.344050 5.138105 5.153785 30 C 4.277773 4.361723 3.843298 4.427384 4.681291 31 C 3.628658 3.091647 2.556920 3.118290 3.634315 32 H 3.125428 4.440465 5.149666 6.561156 7.512927 33 H 1.080963 2.858919 3.494966 4.821206 5.814712 34 H 4.215386 2.625416 1.921703 2.517301 3.105160 35 H 4.912360 2.757094 2.171646 1.093874 2.160374 36 H 8.062324 5.683164 5.844056 4.953122 5.701988 37 H 8.457385 6.445930 6.750881 6.296629 7.059360 38 H 9.901920 8.241309 8.489854 8.261337 8.866726 39 H 8.443451 7.247054 6.902534 7.053441 7.170448 40 H 6.703506 5.116723 4.594531 4.584722 4.736959 41 H 3.751961 3.784597 2.716785 3.878039 3.846002 42 H 5.345955 6.082719 5.428256 6.193071 6.127626 43 H 4.971115 5.045119 4.692784 5.099412 5.394508 44 H 2.759539 1.091480 2.191819 2.837859 4.246168 45 H 3.315852 1.091667 2.183750 2.738492 4.175246 46 H 5.931154 4.199201 2.760605 2.162462 1.092016 47 H 6.775560 4.719225 3.508383 2.175905 1.093365 48 H 5.770922 4.236033 2.811613 2.171037 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227107 1.371370 0.000000 19 C 7.728604 6.612909 5.696193 0.000000 20 C 3.589426 2.535820 1.466871 4.229464 0.000000 21 C 4.716514 3.035395 2.501058 3.718272 1.402034 22 C 5.971066 4.412305 3.771999 2.451972 2.423550 23 C 6.315808 5.208186 4.266631 1.429584 2.799885 24 C 5.529604 4.940092 3.758691 2.453703 2.423147 25 C 4.145928 3.757910 2.480749 3.720565 1.401788 26 C 3.850917 6.217970 5.724485 10.232237 6.719716 27 C 4.874126 7.224360 6.535204 10.465600 7.335684 28 C 6.135537 8.524599 7.894681 11.801693 8.721215 29 C 6.577705 8.974618 8.533145 12.848743 9.512171 30 C 5.862127 8.191394 7.934856 12.668013 9.052311 31 C 4.509229 6.818450 6.572892 11.426518 7.716868 32 H 6.665912 7.779231 6.864865 8.557653 6.900204 33 H 5.689254 7.582764 7.137518 11.107137 7.961180 34 H 2.466678 4.185751 3.161812 7.043448 3.747509 35 H 2.120454 4.265929 4.329914 9.786711 5.693291 36 H 3.493629 1.080803 2.212799 6.608930 2.938413 37 H 4.822435 2.750739 2.726282 4.586714 2.160775 38 H 6.863901 5.083354 4.650503 2.668519 3.409660 39 H 6.173809 5.880159 4.630988 2.672007 3.408929 40 H 3.759287 4.019978 2.676276 4.598501 2.149754 41 H 4.895970 7.126417 6.260878 9.699903 6.873108 42 H 7.646530 10.046676 9.613930 13.866141 10.585827 43 H 6.503829 8.747263 8.633254 13.561077 9.826333 44 H 3.391094 5.109839 4.976242 9.817706 6.080833 45 H 2.538307 3.850342 3.471725 8.060001 4.409588 46 H 2.756684 4.809739 4.181088 8.531215 5.063146 47 H 2.706600 4.538118 4.424833 9.431364 5.598623 48 H 3.435139 5.729647 5.403069 10.201611 6.510818 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789169 2.426602 1.401389 0.000000 25 C 2.415688 2.790514 2.412787 1.386545 0.000000 26 C 7.976275 9.012846 8.974734 7.878985 6.675736 27 C 8.647685 9.547448 9.309390 8.103494 7.030190 28 C 10.034104 10.932784 10.671201 9.445676 8.398205 29 C 10.788799 11.788570 11.654830 10.483898 9.353359 30 C 10.265915 11.368046 11.397435 10.318799 9.096642 31 C 8.907868 10.035809 10.125947 9.097119 7.841032 32 H 7.634319 8.049373 7.780109 7.049502 6.580462 33 H 8.967163 9.908412 9.952509 9.053025 8.018627 34 H 5.060410 5.945156 5.793965 4.688503 3.509178 35 H 6.794770 8.062187 8.387481 7.527496 6.153756 36 H 2.941347 4.260823 5.276370 5.281902 4.282952 37 H 1.085932 2.137022 3.392473 3.874774 3.403108 38 H 2.151530 1.085299 2.155802 3.407506 3.875739 39 H 3.874455 3.407827 2.155227 1.085321 2.151489 40 H 3.396139 3.875249 3.398754 2.147600 1.084782 41 H 8.201563 8.985160 8.615195 7.358547 6.388629 42 H 11.867984 12.855607 12.693203 11.503014 10.395479 43 H 10.993525 12.148505 12.261621 11.228835 9.973301 44 H 7.021599 8.176105 8.501898 7.743135 6.516177 45 H 5.322146 6.427448 6.749663 6.054880 4.869679 46 H 6.428691 7.406488 7.268808 6.098255 4.871359 47 H 6.816178 7.962414 8.091742 7.103589 5.793148 48 H 7.825562 8.918221 8.900058 7.773766 6.497048 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729632 2.396938 1.386205 32 H 5.572324 5.487743 6.306631 7.116574 7.182617 33 H 2.988994 3.376174 3.750172 3.806571 3.456103 34 H 3.193793 3.607868 4.995322 5.875790 5.633269 35 H 2.757367 4.045375 5.007727 5.056924 4.096174 36 H 7.271976 8.299580 9.595175 10.015026 9.187182 37 H 8.269488 9.082120 10.454250 11.093682 10.446099 38 H 9.986159 10.563571 11.949236 12.775753 12.311098 39 H 8.112968 8.152657 9.440877 10.572488 10.549237 40 H 5.869272 6.112513 7.459264 8.461682 8.293537 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711079 3.937502 4.861449 4.910382 3.989894 45 H 3.451610 4.468984 5.684983 6.099154 5.399151 46 H 3.329242 3.690876 4.799266 5.505192 5.269578 47 H 4.015000 4.757606 5.695212 6.020147 5.451448 48 H 2.668036 3.212805 3.980988 4.301983 3.906050 31 32 33 34 35 31 C 0.000000 32 H 6.463592 0.000000 33 H 3.022478 4.157390 0.000000 34 H 4.431297 4.801225 4.800510 0.000000 35 H 2.815117 7.095007 4.787398 3.515799 0.000000 36 H 7.816456 8.574130 8.517029 5.222864 5.213494 37 H 9.065724 8.093490 9.153573 5.585229 6.806938 38 H 10.965027 8.788539 10.748523 6.965093 8.935719 39 H 9.404545 7.113273 9.321005 4.985655 8.067368 40 H 7.094875 6.259027 7.434583 2.745092 5.604945 41 H 3.370409 5.086506 3.913539 3.164205 4.529195 42 H 3.392302 7.889762 4.568746 6.930100 6.067573 43 H 2.136292 7.999068 4.032725 6.554423 4.565111 44 H 2.767157 5.160332 2.733685 3.624767 2.602214 45 H 4.082672 4.580594 3.813310 2.537897 3.037152 46 H 4.264638 7.234500 6.099900 2.666977 3.062577 47 H 4.444966 8.479359 6.764995 3.925772 2.525932 48 H 3.092655 7.761931 5.617868 3.760427 2.483217 36 37 38 39 40 36 H 0.000000 37 H 2.331821 0.000000 38 H 4.731450 2.467782 0.000000 39 H 6.295694 4.960000 4.299970 0.000000 40 H 4.746151 4.296830 4.960495 2.483305 0.000000 41 H 8.201549 8.747804 10.022234 7.305833 5.429607 42 H 11.083508 12.178246 13.846880 11.550211 9.484548 43 H 9.693805 11.089576 13.060311 11.511792 9.210967 44 H 5.998810 7.017338 8.976188 8.271213 6.090400 45 H 4.751276 5.401448 7.237383 6.647280 4.583685 46 H 5.825869 6.875031 8.439898 6.317203 3.971884 47 H 5.437697 7.020603 8.906515 7.507510 5.105503 48 H 6.734494 8.116832 9.916778 8.029769 5.640869 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423557 5.905168 4.471852 0.000000 45 H 4.544638 7.153957 6.047107 1.775765 0.000000 46 H 3.529139 6.471966 6.104873 4.763966 4.384911 47 H 4.924927 6.946785 6.033104 4.946518 4.831976 48 H 3.566332 5.209670 4.607669 4.432787 4.734073 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344491 0.0740625 0.0661401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9162641117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8619169106 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000545 0.000220 -0.000333 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156629 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003831 0.000001882 -0.000029778 2 9 0.000001858 0.000000339 -0.000004581 3 9 0.000007209 -0.000000296 -0.000003901 4 8 0.000000729 0.000001437 -0.000014548 5 7 0.000001127 0.000008630 0.000005548 6 7 -0.000000118 0.000001441 -0.000005926 7 7 0.000005813 0.000003681 0.000000827 8 7 -0.000005806 0.000011805 0.000003896 9 7 0.035476277 -0.020831571 0.031755627 10 6 -0.000003178 0.000000893 -0.000001097 11 6 -0.000003312 -0.000004970 0.000003019 12 6 -0.000006303 -0.000007397 0.000001725 13 6 -0.000001393 -0.000013712 0.000000779 14 6 0.000000918 -0.000009301 -0.000002179 15 6 -0.000003279 0.000003690 -0.000003021 16 6 -0.000022947 0.000011101 0.000000773 17 6 0.000029675 -0.000003191 -0.000003958 18 6 -0.000042441 0.000005218 -0.000008193 19 6 -0.034520026 0.020274290 -0.030901341 20 6 0.000093112 -0.000048039 0.000084160 21 6 -0.000080628 0.000049237 -0.000153100 22 6 0.000460675 -0.000214368 -0.000206700 23 6 -0.001132484 0.000664158 -0.001017468 24 6 -0.000086876 -0.000007735 0.000546463 25 6 -0.000142662 0.000081641 -0.000051786 26 6 0.000008334 0.000010683 0.000006553 27 6 -0.000003491 -0.000003979 -0.000003362 28 6 -0.000006008 0.000002288 0.000004191 29 6 0.000001876 -0.000000649 -0.000000715 30 6 -0.000000580 0.000000010 -0.000000007 31 6 -0.000001068 0.000001248 0.000001741 32 1 -0.000001079 0.000001312 0.000001249 33 1 -0.000001451 0.000001145 0.000001675 34 1 -0.000004027 -0.000002009 0.000016200 35 1 0.000004310 0.000003930 0.000000704 36 1 0.000003141 -0.000001304 -0.000003875 37 1 -0.000014035 0.000005878 -0.000014337 38 1 -0.000011421 0.000001915 0.000018157 39 1 0.000014751 -0.000003954 -0.000013678 40 1 -0.000014993 0.000005974 -0.000006594 41 1 0.000000357 0.000001312 0.000002114 42 1 0.000000960 0.000000760 0.000000061 43 1 0.000000321 0.000000041 -0.000000285 44 1 -0.000000476 -0.000001230 -0.000001228 45 1 -0.000001389 -0.000000854 -0.000001236 46 1 0.000000600 -0.000000692 0.000001237 47 1 0.000000935 0.000000917 -0.000000017 48 1 0.000002328 -0.000001604 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035476277 RMS 0.006044951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970693 RMS 0.003224519 Search for a local minimum. Step number 132 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313766 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89662 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64899 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86066 -0.00001 0.00000 -0.00001 -0.00001 1.86065 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93036 0.00000 0.00000 0.00000 0.00000 1.93037 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 -0.00001 0.00000 -0.00001 -0.00001 1.91478 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89028 A30 1.91562 0.00001 0.00000 0.00001 0.00001 1.91563 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91643 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11212 -0.00001 0.00000 -0.00001 -0.00001 2.11212 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99056 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09495 A53 2.08016 0.00003 0.00000 0.00003 0.00003 2.08019 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09235 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10429 -0.00000 0.00000 -0.00000 -0.00000 -3.10429 D5 1.19091 -0.00000 0.00000 -0.00000 -0.00000 1.19091 D6 -0.92715 -0.00000 0.00000 -0.00000 -0.00000 -0.92715 D7 -3.03067 -0.00000 0.00000 -0.00000 -0.00000 -3.03067 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04825 -0.00000 0.00000 -0.00000 -0.00000 3.04825 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01511 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03843 0.00000 0.00000 0.00000 0.00000 -3.03842 D13 0.10606 0.00000 0.00000 0.00000 0.00000 0.10606 D14 -1.58803 0.00000 0.00000 0.00000 0.00000 -1.58802 D15 2.55496 0.00000 0.00000 0.00000 0.00000 2.55496 D16 0.50270 0.00000 0.00000 0.00000 0.00000 0.50270 D17 1.42450 0.00000 0.00000 0.00000 0.00000 1.42450 D18 -0.71570 0.00000 0.00000 0.00000 0.00000 -0.71570 D19 -2.76796 0.00000 0.00000 0.00000 0.00000 -2.76795 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13197 0.00000 0.00000 0.00000 0.00000 3.13198 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14066 D30 0.88141 0.00001 0.00000 0.00001 0.00001 0.88142 D31 3.00786 0.00000 0.00000 0.00000 0.00000 3.00786 D32 -1.16135 0.00000 0.00000 0.00000 0.00000 -1.16134 D33 3.01135 0.00000 0.00000 0.00000 0.00000 3.01135 D34 -1.14540 -0.00000 0.00000 -0.00000 -0.00000 -1.14540 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17270 0.00000 0.00000 0.00000 0.00000 -1.17270 D37 0.95375 -0.00000 0.00000 -0.00000 -0.00000 0.95374 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05256 0.00000 0.00000 0.00000 0.00000 -1.05256 D48 -0.04927 0.00000 0.00000 0.00000 0.00000 -0.04927 D49 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D50 2.02688 0.00000 0.00000 0.00000 0.00000 2.02688 D51 -1.06781 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15187 0.00001 0.00000 0.00001 0.00001 -2.15186 D53 1.03664 0.00000 0.00000 0.00000 0.00000 1.03664 D54 0.99802 -0.00000 0.00000 -0.00000 -0.00000 0.99802 D55 3.09727 -0.00000 0.00000 -0.00000 -0.00000 3.09726 D56 -1.08697 -0.00000 0.00000 -0.00000 -0.00000 -1.08697 D57 -1.12088 0.00001 0.00000 0.00001 0.00001 -1.12087 D58 0.97837 0.00000 0.00000 0.00000 0.00000 0.97837 D59 3.07732 0.00000 0.00000 0.00000 0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 -0.00000 0.00000 -0.00000 -0.00000 -1.10018 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33535 0.00001 0.00000 0.00001 0.00001 2.33536 D64 -0.80349 0.00001 0.00000 0.00001 0.00001 -0.80348 D65 -1.81616 0.00001 0.00000 0.00001 0.00001 -1.81615 D66 1.32818 0.00001 0.00000 0.00001 0.00001 1.32819 D67 0.27280 0.00001 0.00000 0.00001 0.00001 0.27281 D68 -2.86604 0.00001 0.00000 0.00001 0.00001 -2.86604 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.09564 0.00000 0.00000 0.00000 0.00000 3.09565 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84589 0.00000 0.00000 0.00000 0.00000 2.84589 D74 -0.29518 0.00000 0.00000 0.00000 0.00000 -0.29517 D75 -0.31059 0.00001 0.00000 0.00001 0.00001 -0.31058 D76 2.83153 0.00001 0.00000 0.00001 0.00001 2.83154 D77 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D78 -0.03716 0.00000 0.00000 0.00000 0.00000 -0.03715 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10391 0.00000 0.00000 0.00000 0.00000 3.10391 D81 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D82 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D85 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 0.00000 0.00000 0.00000 0.00000 -3.11074 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01954 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01084 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12727 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09783 -0.00000 0.00000 -0.00000 -0.00000 -3.09784 D102 0.02900 -0.00000 0.00000 -0.00000 -0.00000 0.02900 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12604 D105 -0.03506 0.00000 0.00000 0.00000 0.00000 -0.03506 D106 3.09495 0.00000 0.00000 0.00000 0.00000 3.09495 D107 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00988 0.00000 0.00000 0.00000 0.00000 -0.00988 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033050 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.980120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997652 7.963571 6.676914 2 9 0 -2.064066 10.763514 2.811545 3 9 0 2.429464 9.544407 0.020107 4 8 0 1.047310 8.400158 4.456605 5 7 0 1.087824 11.117174 5.117280 6 7 0 2.050233 10.816477 6.012998 7 7 0 2.794206 12.357759 4.529051 8 7 0 -0.522632 7.364748 6.468682 9 7 0 3.816125 4.329704 11.958232 10 6 0 3.047184 11.588443 5.619014 11 6 0 1.552584 12.026501 4.237213 12 6 0 -0.157009 10.396949 5.118701 13 6 0 -0.093884 9.162240 4.175725 14 6 0 -1.385962 8.298957 4.349925 15 6 0 -1.353323 7.072670 3.430841 16 6 0 -1.511616 7.858386 5.779773 17 6 0 -2.202692 7.297078 8.044555 18 6 0 -0.885129 7.047806 7.757287 19 6 0 3.018437 4.798296 11.243998 20 6 0 0.116018 6.480727 8.667194 21 6 0 -0.085093 6.466757 10.054585 22 6 0 0.861410 5.914137 10.902565 23 6 0 2.039108 5.369106 10.371738 24 6 0 2.255403 5.388932 8.987488 25 6 0 1.300348 5.940632 8.147125 26 6 0 0.035787 9.647486 2.740992 27 6 0 1.180921 9.353062 2.001785 28 6 0 1.318239 9.841831 0.709999 29 6 0 0.344905 10.630012 0.110764 30 6 0 -0.802654 10.931410 0.838260 31 6 0 -0.936745 10.439501 2.127294 32 1 0 3.992249 11.601269 6.143911 33 1 0 0.957000 12.408688 3.420087 34 1 0 0.910654 8.008556 5.338849 35 1 0 -2.250694 8.920461 4.099866 36 1 0 -2.740851 7.102121 8.961347 37 1 0 -0.980231 6.912031 10.478514 38 1 0 0.704693 5.908348 11.976483 39 1 0 3.170412 4.969459 8.581602 40 1 0 1.459779 5.953617 7.074200 41 1 0 1.963821 8.753525 2.449550 42 1 0 0.489523 10.996660 -0.899760 43 1 0 -1.595947 11.542788 0.420849 44 1 0 -0.967195 11.065675 4.822508 45 1 0 -0.325638 10.072281 6.147239 46 1 0 -0.459847 6.479586 3.636877 47 1 0 -2.236455 6.447221 3.586847 48 1 0 -1.327679 7.382296 2.382757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863367 0.000000 3 F 8.733025 5.428643 0.000000 4 O 4.634878 4.239379 4.785621 0.000000 5 N 5.391547 3.921212 5.500434 2.796481 0.000000 6 N 5.836181 5.213403 6.138137 3.044144 1.348688 7 N 7.580754 5.393909 5.327153 4.326603 2.190161 8 N 2.554932 5.225159 7.419563 2.754133 4.301227 9 N 9.355473 12.634573 13.100946 8.972700 10.015587 10 C 7.127335 5.889590 5.992280 3.939017 2.076758 11 C 6.569946 4.087520 4.971287 3.667942 1.348109 12 C 4.051989 3.015660 5.780341 2.424032 1.438170 13 C 4.015548 2.882131 4.876731 1.400709 2.470775 14 C 2.850423 2.983367 5.903893 2.437710 3.827636 15 C 3.746267 3.809332 5.661455 2.928729 5.016103 16 C 1.739031 4.189910 7.179731 2.931278 4.220862 17 C 1.716571 6.278518 9.534103 4.965147 5.830057 18 C 2.543341 6.297360 8.779721 4.056806 5.236595 19 C 8.189661 11.511817 12.200336 7.932683 9.010668 20 C 3.981832 7.575200 9.460987 4.720231 5.919707 21 C 4.704478 8.651016 10.792853 6.029739 6.883247 22 C 6.078541 9.876207 11.578668 6.911242 7.784110 23 C 6.764017 10.153433 11.168787 6.720100 7.845671 24 C 6.289841 9.256685 9.884948 5.572780 7.011027 25 C 4.972586 7.940270 8.961614 4.442211 6.001809 26 C 5.246790 2.379050 3.625401 2.349964 2.985551 27 C 6.422460 3.629742 2.350005 2.636667 3.581489 28 C 7.599925 4.087295 1.341355 4.023541 4.593879 29 C 7.835619 3.621489 2.352051 4.934770 5.084729 30 C 6.907675 2.348022 3.611058 4.787694 4.681712 31 C 5.574640 1.357953 4.070970 3.677102 3.673981 32 H 7.897826 6.963149 6.646349 4.665488 3.118334 33 H 6.782718 3.493388 4.683174 4.141357 2.136724 34 H 4.131258 4.777658 5.740614 0.974876 3.121536 35 H 2.848642 2.256423 6.240002 3.357798 4.123879 36 H 2.454929 7.189151 10.613326 6.027252 6.749537 37 H 4.430337 8.648181 11.310778 6.526012 7.120597 38 H 6.783564 10.734745 12.615495 7.929381 8.621329 39 H 7.116007 9.708985 9.735417 5.769997 7.357519 40 H 4.905756 7.329585 7.974603 3.606591 5.534456 41 H 6.565886 4.516079 2.597020 2.234531 3.670285 42 H 8.875022 4.510982 2.592020 5.978594 6.047914 43 H 7.342610 2.557701 4.511990 5.757626 5.425886 44 H 4.145435 2.310497 6.075740 3.361116 2.076691 45 H 3.444833 3.824499 6.738768 2.745765 2.037275 46 H 4.229006 4.648304 5.551781 2.575281 5.108238 47 H 3.525231 4.388758 6.639654 3.918361 5.933086 48 H 4.643972 3.486941 4.936898 3.313225 5.221263 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329170 6.300297 0.000000 9 N 8.974542 10.985750 7.627021 0.000000 10 C 1.321010 1.357889 5.595098 9.667794 0.000000 11 C 2.205726 1.317774 5.569374 11.134561 2.082091 12 C 2.418199 3.591954 3.339218 9.968773 3.454971 13 C 3.272509 4.321718 2.944903 9.960371 4.223252 14 C 4.572872 5.829216 2.471279 10.035089 5.664282 15 C 5.680477 6.807366 3.162885 10.342314 6.674187 16 C 4.635889 6.352068 1.302446 8.888744 5.892523 17 C 5.882242 7.933363 2.304464 7.768420 7.201407 18 C 5.085447 7.221815 1.375630 6.865698 6.375946 19 C 8.032389 10.113667 6.475298 1.168766 8.817447 20 C 5.439179 7.670490 2.454143 5.398946 6.631131 21 C 6.309842 8.574718 3.722435 4.838426 7.464390 22 C 7.025247 9.267019 4.866123 3.514996 8.055512 23 C 6.976574 9.140483 5.077297 2.599059 7.892069 24 C 6.192570 8.290507 4.238597 3.518968 7.099822 25 C 5.375006 7.516754 2.858064 4.842392 6.429662 26 C 4.016287 4.260471 4.406632 11.292798 4.595524 27 C 4.357420 4.244757 5.177707 11.459025 4.643728 28 C 5.441282 4.805573 6.533543 12.772851 5.489839 29 C 6.146485 5.339050 7.199840 13.860222 6.209809 30 C 5.910168 5.347319 6.670918 13.732058 6.173213 31 C 4.915572 4.834061 5.336033 12.512663 5.420689 32 H 2.098681 2.148337 6.199817 9.311982 1.081124 33 H 3.233185 2.146561 6.076560 12.097293 3.142762 34 H 3.104438 4.808233 1.935283 8.111223 4.178378 35 H 5.074734 6.119660 3.319297 10.937790 6.123190 36 H 6.741194 8.826315 3.347065 7.724089 8.049822 37 H 6.661024 8.904967 4.061169 5.644733 7.855167 38 H 7.839857 10.071008 5.827804 3.489049 8.841276 39 H 6.483837 8.435144 4.882664 3.496836 7.252796 40 H 5.012204 7.019367 2.507567 5.660674 6.032304 41 H 4.118422 4.243155 4.925909 10.649707 4.388158 42 H 7.089041 6.052780 8.277028 14.860772 7.027535 43 H 6.715228 6.067533 7.428615 14.643439 6.970055 44 H 3.253343 3.987949 4.074849 10.916594 4.125888 45 H 2.493313 4.192298 2.733655 9.159641 3.735465 46 H 5.545726 6.777739 2.967588 9.599525 6.506040 47 H 6.584246 7.818552 3.476208 10.545032 7.647137 48 H 6.031794 6.808212 4.164517 11.290118 6.877824 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304335 1.554895 0.000000 14 C 4.747878 2.550081 1.563671 0.000000 15 C 5.799567 3.915466 2.550949 1.532828 0.000000 16 C 5.398333 2.952335 2.506585 1.501452 2.481912 17 C 7.139005 4.728070 4.784741 3.914218 4.696610 18 C 6.566641 4.325396 4.233732 3.664195 4.351776 19 C 10.173039 8.885248 8.870797 8.898404 9.237450 20 C 7.241828 5.291800 5.235252 4.919422 5.470718 21 C 8.211855 6.309876 6.467357 6.131261 6.771228 22 C 9.070041 7.388224 7.530812 7.326332 7.878699 23 C 9.065871 7.595824 7.571532 7.521793 7.911181 24 C 8.192460 6.772553 6.550577 6.575315 6.836242 25 C 7.238014 5.581577 5.300440 5.215044 5.528727 26 C 3.193598 2.500474 1.520111 2.535461 3.005860 27 C 3.504646 3.548932 2.527361 3.635077 3.696590 28 C 4.155592 4.682005 3.803576 4.789804 4.712587 29 C 4.520647 5.038420 4.344053 5.138113 5.153792 30 C 4.277762 4.361729 3.843304 4.427397 4.681302 31 C 3.628648 3.091653 2.556928 3.118303 3.634326 32 H 3.125426 4.440471 5.149670 6.561159 7.512929 33 H 1.080963 2.858916 3.494964 4.821199 5.814705 34 H 4.215396 2.625413 1.921703 2.517290 3.105152 35 H 4.912359 2.757093 2.171645 1.093873 2.160371 36 H 8.062292 5.683138 5.844031 4.953116 5.701982 37 H 8.457352 6.445924 6.750867 6.296649 7.059369 38 H 9.901870 8.241314 8.489839 8.261371 8.866740 39 H 8.443514 7.247141 6.902666 7.053594 7.170636 40 H 6.703509 5.116755 4.594593 4.584816 4.737076 41 H 3.751963 3.784591 2.716777 3.878028 3.845992 42 H 5.345948 6.082724 5.428260 6.193080 6.127633 43 H 4.971102 5.045127 4.692792 5.099429 5.394523 44 H 2.759537 1.091480 2.191818 2.837857 4.246166 45 H 3.315855 1.091666 2.183748 2.738486 4.175240 46 H 5.931151 4.199196 2.760601 2.162461 1.092016 47 H 6.775556 4.719219 3.508377 2.175902 1.093365 48 H 5.770924 4.236036 2.811616 2.171040 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227125 1.371361 0.000000 19 C 7.729378 6.613663 5.696954 0.000000 20 C 3.589476 2.535849 1.466904 4.230192 0.000000 21 C 4.716526 3.035438 2.501051 3.718920 1.401961 22 C 5.971127 4.412422 3.772052 2.452436 2.423534 23 C 6.315877 5.208237 4.266680 1.430296 2.799901 24 C 5.529744 4.940117 3.758750 2.454162 2.423132 25 C 4.145996 3.757893 2.480750 3.721207 1.401717 26 C 3.850912 6.217957 5.724477 10.232886 6.719723 27 C 4.874115 7.224332 6.535179 10.466176 7.335666 28 C 6.135531 8.524578 7.894661 11.802248 8.721199 29 C 6.577708 8.974616 8.533141 12.849342 9.512174 30 C 5.862137 8.191408 7.934867 12.668670 9.052334 31 C 4.509239 6.818461 6.572905 11.427202 7.716897 32 H 6.665906 7.779190 6.864825 8.558016 6.900150 33 H 5.689238 7.582738 7.137493 11.107708 7.961162 34 H 2.466649 4.185686 3.161758 7.044097 3.747477 35 H 2.120454 4.265940 4.329934 9.787472 5.693339 36 H 3.493618 1.080801 2.212785 6.609653 2.938428 37 H 4.822460 2.750787 2.726271 4.587285 2.160709 38 H 6.863956 5.083456 4.650540 2.668738 3.409626 39 H 6.173940 5.880177 4.631030 2.672218 3.408897 40 H 3.759372 4.019972 2.676276 4.599065 2.149690 41 H 4.895950 7.126370 6.260836 9.700431 6.873069 42 H 7.646534 10.046676 9.613926 13.866722 10.585829 43 H 6.503845 8.747290 8.633276 13.561758 9.826368 44 H 3.391085 5.109830 4.976237 9.818393 6.080848 45 H 2.538289 3.850311 3.471705 8.060689 4.409591 46 H 2.756685 4.809722 4.181091 8.531910 5.063172 47 H 2.706603 4.538122 4.424856 9.432116 5.598676 48 H 3.435144 5.729648 5.403083 10.202322 6.510856 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788964 2.426226 1.401187 0.000000 25 C 2.415503 2.790307 2.412739 1.386619 0.000000 26 C 7.976233 9.012814 8.974749 7.879130 6.675789 27 C 8.647608 9.547364 9.309377 8.103633 7.030231 28 C 10.034030 10.932697 10.671182 9.445814 8.398245 29 C 10.788752 11.788521 11.654830 10.484042 9.353409 30 C 10.265898 11.368041 11.397458 10.318948 9.096702 31 C 8.907859 10.035819 10.125980 9.097270 7.841095 32 H 7.634219 8.049249 7.780047 7.049517 6.580426 33 H 8.967110 9.908371 9.952494 9.053109 8.018636 34 H 5.060318 5.945077 5.793969 4.688639 3.509214 35 H 6.794790 8.062251 8.387545 7.527646 6.153827 36 H 2.941413 4.260977 5.276415 5.281880 4.282908 37 H 1.085936 2.137113 3.392407 3.874573 3.402944 38 H 2.151575 1.085309 2.155610 3.407138 3.875543 39 H 3.874260 3.407459 2.155031 1.085331 2.151531 40 H 3.395973 3.875046 3.398681 2.147686 1.084784 41 H 8.201458 8.985037 8.615163 7.358678 6.388657 42 H 11.867935 12.855552 12.693197 11.503157 10.395528 43 H 10.993528 12.148526 12.261655 11.228987 9.973366 44 H 7.021594 8.176138 8.501925 7.743230 6.516203 45 H 5.322125 6.427470 6.749687 6.054960 4.869692 46 H 6.428653 7.406462 7.268859 6.098455 4.871458 47 H 6.816185 7.962454 8.091818 7.103780 5.793250 48 H 7.825547 8.918225 8.900114 7.773960 6.497143 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572317 5.487732 6.306612 7.116553 7.182599 33 H 2.988987 3.376177 3.750177 3.806569 3.456091 34 H 3.193798 3.607872 4.995326 5.875796 5.633277 35 H 2.757372 4.045376 5.007735 5.056940 4.096195 36 H 7.271961 8.299550 9.595153 10.015025 9.187198 37 H 8.269477 9.082078 10.454213 11.093674 10.446121 38 H 9.986135 10.563496 11.949159 12.775714 12.311103 39 H 8.113109 8.152793 9.441011 10.572627 10.549382 40 H 5.869337 6.112559 7.459310 8.461741 8.293610 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711078 3.937502 4.861454 4.910391 3.989904 45 H 3.451608 4.468980 5.684982 6.099158 5.399158 46 H 3.329242 3.690868 4.799260 5.505191 5.269583 47 H 4.015003 4.757603 5.695215 6.020159 5.451464 48 H 2.668044 3.212808 3.980994 4.301993 3.906063 31 32 33 34 35 31 C 0.000000 32 H 6.463582 0.000000 33 H 3.022463 4.157389 0.000000 34 H 4.431305 4.801243 4.800517 0.000000 35 H 2.815135 7.095011 4.787393 3.515789 0.000000 36 H 7.816469 8.574084 8.517002 5.222796 5.213502 37 H 9.065749 8.093411 9.153551 5.585155 6.806983 38 H 10.965044 8.788417 10.748488 6.965018 8.935784 39 H 9.404690 7.113273 9.321081 4.985786 8.067513 40 H 7.094953 6.258979 7.434600 2.745133 5.605037 41 H 3.370408 5.086498 3.913546 3.164205 4.529189 42 H 3.392304 7.889736 4.568745 6.930106 6.067590 43 H 2.136292 7.999049 4.032710 6.554432 4.565136 44 H 2.767164 5.160335 2.733678 3.624763 2.602215 45 H 4.082678 4.580607 3.813308 2.537888 3.037148 46 H 4.264645 7.234501 6.099894 2.666971 3.062575 47 H 4.444979 8.479359 6.764987 3.925758 2.525927 48 H 3.092668 7.761936 5.617867 3.760428 2.483218 36 37 38 39 40 36 H 0.000000 37 H 2.331891 0.000000 38 H 4.731587 2.467845 0.000000 39 H 6.295672 4.959808 4.299594 0.000000 40 H 4.746123 4.296691 4.960301 2.483363 0.000000 41 H 8.201498 8.747731 10.022121 7.305962 5.429635 42 H 11.083509 12.178238 13.846836 11.550348 9.484605 43 H 9.693835 11.089619 13.060343 11.511938 9.211047 44 H 5.998801 7.017360 8.976224 8.271302 6.090441 45 H 4.751243 5.401446 7.237404 6.647351 4.583707 46 H 5.825849 6.875013 8.439876 6.317402 3.972002 47 H 5.437698 7.020628 8.906556 7.507701 5.105627 48 H 6.734493 8.116844 9.916786 8.029962 5.640983 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423553 5.905179 4.471864 0.000000 45 H 4.544628 7.153961 6.047117 1.775765 0.000000 46 H 3.529123 6.471965 6.104881 4.763963 4.384905 47 H 4.924917 6.946797 6.033125 4.946514 4.831966 48 H 3.566330 5.209680 4.607683 4.432789 4.734072 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343025 0.0740085 0.0660874 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0300525877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9756863376 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000533 -0.000243 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245586 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002592 -0.000013861 0.000003315 2 9 -0.000000998 -0.000001545 0.000000384 3 9 -0.000000662 0.000001369 0.000001824 4 8 -0.000003857 -0.000008886 -0.000000347 5 7 -0.000005905 0.000006082 0.000004505 6 7 0.000001026 -0.000003329 -0.000001014 7 7 -0.000002703 -0.000000407 0.000000521 8 7 0.000002014 -0.000001048 -0.000000477 9 7 -0.009855749 0.005788767 -0.008822332 10 6 -0.000000307 0.000000423 0.000001233 11 6 0.000000417 0.000000646 -0.000001171 12 6 -0.000000036 -0.000003488 -0.000000122 13 6 0.000003225 -0.000004294 -0.000001563 14 6 -0.000000656 -0.000005723 -0.000004766 15 6 -0.000005131 -0.000001938 0.000000124 16 6 0.000008883 0.000002605 0.000001285 17 6 -0.000005642 0.000009139 0.000003163 18 6 0.000010813 -0.000007694 -0.000000341 19 6 0.009589506 -0.005632086 0.008586289 20 6 -0.000025788 0.000015198 -0.000023029 21 6 0.000017712 -0.000022927 0.000041125 22 6 -0.000128233 0.000060708 0.000057482 23 6 0.000314230 -0.000184844 0.000282946 24 6 0.000024168 0.000002346 -0.000151490 25 6 0.000044694 -0.000012154 0.000015456 26 6 0.000005061 0.000010092 0.000003294 27 6 -0.000002160 -0.000005889 -0.000001754 28 6 0.000002691 0.000000275 -0.000000686 29 6 -0.000000030 -0.000000046 0.000000080 30 6 0.000000478 -0.000000454 -0.000000329 31 6 0.000001548 0.000001020 -0.000000084 32 1 -0.000001313 0.000001282 0.000001331 33 1 -0.000001287 0.000001779 0.000001436 34 1 0.000005047 0.000008725 -0.000000386 35 1 0.000003764 0.000005349 0.000000868 36 1 -0.000001502 0.000000098 0.000000111 37 1 0.000002070 -0.000004649 0.000003583 38 1 0.000001659 -0.000001788 -0.000005254 39 1 -0.000003498 0.000002352 0.000004359 40 1 0.000004134 -0.000003056 0.000001931 41 1 0.000001377 0.000001695 0.000000445 42 1 0.000000951 0.000000702 0.000000376 43 1 0.000000502 -0.000000015 -0.000000135 44 1 -0.000001189 -0.000001615 -0.000001643 45 1 -0.000000204 0.000002133 0.000000986 46 1 0.000000759 -0.000000552 0.000000019 47 1 0.000000666 -0.000000528 -0.000001930 48 1 0.000002049 0.000000032 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855749 RMS 0.001679431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438684 RMS 0.000895849 Search for a local minimum. Step number 133 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313879 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89662 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62289 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86065 0.00000 0.00000 0.00000 0.00000 1.86066 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91930 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93037 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A29 1.89028 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91563 -0.00000 0.00000 -0.00001 -0.00001 1.91562 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11212 0.00000 0.00000 0.00000 0.00000 2.11212 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24375 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10646 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D2 -3.13994 -0.00000 0.00000 -0.00001 -0.00001 -3.13995 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10429 -0.00000 0.00000 -0.00000 -0.00000 -3.10430 D5 1.19091 -0.00001 0.00000 -0.00002 -0.00002 1.19089 D6 -0.92715 -0.00001 0.00000 -0.00002 -0.00002 -0.92717 D7 -3.03067 -0.00000 0.00000 -0.00002 -0.00002 -3.03069 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04825 -0.00000 0.00000 -0.00000 -0.00000 3.04825 D10 -0.01511 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03842 0.00000 0.00000 0.00001 0.00001 -3.03842 D13 0.10606 0.00000 0.00000 0.00001 0.00001 0.10607 D14 -1.58802 0.00000 0.00000 0.00001 0.00001 -1.58801 D15 2.55496 0.00000 0.00000 0.00001 0.00001 2.55497 D16 0.50270 0.00000 0.00000 0.00001 0.00001 0.50272 D17 1.42450 0.00000 0.00000 0.00000 0.00000 1.42451 D18 -0.71570 0.00000 0.00000 0.00000 0.00000 -0.71570 D19 -2.76795 0.00000 0.00000 0.00000 0.00000 -2.76795 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13198 0.00000 0.00000 0.00001 0.00001 3.13198 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01402 D29 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D30 0.88142 -0.00000 0.00000 -0.00000 -0.00000 0.88142 D31 3.00786 0.00000 0.00000 0.00000 0.00000 3.00786 D32 -1.16134 -0.00000 0.00000 -0.00000 -0.00000 -1.16134 D33 3.01135 0.00000 0.00000 0.00000 0.00000 3.01135 D34 -1.14540 0.00000 0.00000 0.00001 0.00001 -1.14539 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17270 0.00000 0.00000 0.00000 0.00000 -1.17269 D37 0.95374 0.00000 0.00000 0.00001 0.00001 0.95375 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09911 0.00000 0.00000 0.00000 0.00000 1.09911 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14094 0.00000 0.00000 0.00000 0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05256 0.00000 0.00000 0.00000 0.00000 -1.05256 D48 -0.04927 0.00000 0.00000 0.00001 0.00001 -0.04926 D49 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D50 2.02688 0.00000 0.00000 0.00001 0.00001 2.02689 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15186 0.00000 0.00000 0.00001 0.00001 -2.15185 D53 1.03664 0.00000 0.00000 0.00000 0.00000 1.03664 D54 0.99802 0.00000 0.00000 0.00001 0.00001 0.99803 D55 3.09726 0.00000 0.00000 0.00001 0.00001 3.09727 D56 -1.08697 0.00000 0.00000 0.00001 0.00001 -1.08697 D57 -1.12087 -0.00000 0.00000 -0.00000 -0.00000 -1.12087 D58 0.97837 -0.00000 0.00000 -0.00000 -0.00000 0.97837 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 0.00000 0.00000 0.00000 0.00000 -1.10018 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33536 0.00001 0.00000 0.00003 0.00003 2.33539 D64 -0.80348 0.00001 0.00000 0.00002 0.00002 -0.80346 D65 -1.81615 0.00001 0.00000 0.00003 0.00003 -1.81612 D66 1.32819 0.00001 0.00000 0.00002 0.00002 1.32821 D67 0.27281 0.00001 0.00000 0.00003 0.00003 0.27284 D68 -2.86604 0.00001 0.00000 0.00002 0.00002 -2.86602 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.09565 0.00000 0.00000 0.00000 0.00000 3.09565 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84589 0.00001 0.00000 0.00004 0.00004 2.84593 D74 -0.29517 0.00001 0.00000 0.00004 0.00004 -0.29513 D75 -0.31058 0.00001 0.00000 0.00004 0.00004 -0.31054 D76 2.83154 0.00001 0.00000 0.00004 0.00004 2.83158 D77 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D78 -0.03715 0.00000 0.00000 0.00000 0.00000 -0.03715 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10391 0.00000 0.00000 0.00000 0.00000 3.10392 D81 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D82 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01027 D84 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 -0.00000 0.00000 -0.00000 -0.00000 -3.11074 D88 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01084 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12727 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09784 -0.00000 0.00000 -0.00001 -0.00001 -3.09784 D102 0.02900 -0.00000 0.00000 -0.00001 -0.00001 0.02899 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12604 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03506 0.00000 0.00000 0.00000 0.00000 -0.03506 D106 3.09495 0.00000 0.00000 0.00001 0.00001 3.09495 D107 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00988 0.00000 0.00000 0.00000 0.00000 -0.00988 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033017 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.113960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997115 7.963077 6.677513 2 9 0 -2.063978 10.763153 2.812164 3 9 0 2.429334 9.544321 0.020259 4 8 0 1.047687 8.399969 4.456893 5 7 0 1.088094 11.116977 5.117593 6 7 0 2.050605 10.816313 6.013216 7 7 0 2.794352 12.357662 4.529226 8 7 0 -0.522055 7.364451 6.469117 9 7 0 3.798654 4.340577 11.941741 10 6 0 3.047477 11.588340 5.619151 11 6 0 1.552721 12.026346 4.237497 12 6 0 -0.156692 10.396680 5.119120 13 6 0 -0.093580 9.161985 4.176124 14 6 0 -1.385595 8.298623 4.350427 15 6 0 -1.352963 7.072345 3.431328 16 6 0 -1.511114 7.858023 5.780278 17 6 0 -2.202040 7.296631 8.045092 18 6 0 -0.884468 7.047466 7.757732 19 6 0 3.018955 4.798514 11.243721 20 6 0 0.116753 6.480462 8.667554 21 6 0 -0.084358 6.466440 10.055019 22 6 0 0.862132 5.913934 10.902962 23 6 0 2.040019 5.368975 10.371960 24 6 0 2.256308 5.388868 8.987505 25 6 0 1.301155 5.940495 8.147329 26 6 0 0.035931 9.647249 2.741384 27 6 0 1.181007 9.352892 2.002060 28 6 0 1.318166 9.841678 0.710264 29 6 0 0.344727 10.629810 0.111133 30 6 0 -0.802775 10.931139 0.838748 31 6 0 -0.936708 10.439214 2.127792 32 1 0 3.992591 11.601208 6.143958 33 1 0 0.957040 12.408517 3.420435 34 1 0 0.911146 8.008364 5.339145 35 1 0 -2.250382 8.920083 4.100446 36 1 0 -2.740134 7.101621 8.961914 37 1 0 -0.979532 6.911611 10.478969 38 1 0 0.705448 5.908092 11.976876 39 1 0 3.171328 4.969512 8.581548 40 1 0 1.460499 5.953557 7.074394 41 1 0 1.963986 8.753395 2.449740 42 1 0 0.489221 10.996474 -0.899402 43 1 0 -1.596145 11.542476 0.421422 44 1 0 -0.966947 11.065360 4.823008 45 1 0 -0.325206 10.071993 6.147671 46 1 0 -0.459438 6.479308 3.637286 47 1 0 -2.236048 6.446846 3.587398 48 1 0 -1.327421 7.381986 2.383248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863342 0.000000 3 F 8.733025 5.428641 0.000000 4 O 4.634917 4.239367 4.785625 0.000000 5 N 5.391602 3.921193 5.500454 2.796478 0.000000 6 N 5.836242 5.213382 6.138154 3.044126 1.348690 7 N 7.580805 5.393897 5.327186 4.326592 2.190158 8 N 2.554937 5.225133 7.419589 2.754167 4.301238 9 N 9.328294 12.608295 13.079592 8.948152 9.991782 10 C 7.127395 5.889574 5.992304 3.938999 2.076758 11 C 6.569996 4.087511 4.971317 3.667942 1.348110 12 C 4.052039 3.015641 5.780349 2.424032 1.438166 13 C 4.015576 2.882117 4.876729 1.400710 2.470772 14 C 2.850425 2.983348 5.903880 2.437718 3.827636 15 C 3.746246 3.809327 5.661434 2.928735 5.016103 16 C 1.739042 4.189886 7.179732 2.931300 4.220878 17 C 1.716557 6.278485 9.534133 4.965205 5.830118 18 C 2.543323 6.297318 8.779753 4.056850 5.236626 19 C 8.188884 11.511051 12.199854 7.932050 9.010030 20 C 3.981781 7.575131 9.461024 4.720256 5.919712 21 C 4.704426 8.650988 10.792979 6.029849 6.883335 22 C 6.078421 9.876136 11.578820 6.911339 7.784164 23 C 6.763950 10.153348 11.168831 6.720094 7.845639 24 C 6.289759 9.256493 9.884798 5.572607 7.010861 25 C 4.972557 7.940159 8.961563 4.442136 6.001720 26 C 5.246801 2.379048 3.625396 2.349964 2.985552 27 C 6.422472 3.629742 2.350001 2.636672 3.581504 28 C 7.599925 4.087297 1.341351 4.023545 4.593896 29 C 7.835606 3.621492 2.352049 4.934771 5.084739 30 C 6.907656 2.348025 3.611055 4.787693 4.681713 31 C 5.574630 1.357955 4.070966 3.677098 3.673976 32 H 7.897890 6.963132 6.646371 4.665466 3.118334 33 H 6.782761 3.493389 4.683211 4.141367 2.136726 34 H 4.131318 4.777642 5.740610 0.974868 3.121517 35 H 2.848640 2.256396 6.239980 3.357802 4.123876 36 H 2.454920 7.189119 10.613359 6.027314 6.749608 37 H 4.430269 8.648138 11.310886 6.526119 7.120711 38 H 6.783449 10.734677 12.615650 7.929484 8.621406 39 H 7.115931 9.708785 9.735251 5.769807 7.357321 40 H 4.905712 7.329444 7.974524 3.606474 5.534316 41 H 6.565911 4.516079 2.597016 2.234541 3.670306 42 H 8.875004 4.510985 2.592019 5.978596 6.047926 43 H 7.342581 2.557706 4.511988 5.757623 5.425884 44 H 4.145472 2.310476 6.075746 3.361116 2.076689 45 H 3.444903 3.824479 6.738777 2.745766 2.037270 46 H 4.228990 4.648301 5.551774 2.575290 5.108242 47 H 3.525194 4.388748 6.639626 3.918371 5.933089 48 H 4.643949 3.486944 4.936863 3.313221 5.221256 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329178 6.300309 0.000000 9 N 8.951996 10.964837 7.600128 0.000000 10 C 1.321010 1.357890 5.595109 9.647253 0.000000 11 C 2.205730 1.317772 5.569389 11.111734 2.082093 12 C 2.418194 3.591947 3.339221 9.943305 3.454965 13 C 3.272497 4.321711 2.944917 9.934801 4.223241 14 C 4.572866 5.829212 2.471281 10.008527 5.664276 15 C 5.680468 6.807362 3.162893 10.316435 6.674178 16 C 4.635901 6.352080 1.302439 8.861697 5.892536 17 C 5.882319 7.933429 2.304484 7.741476 7.201485 18 C 5.085489 7.221852 1.375627 6.838480 6.375991 19 C 8.031799 10.113141 6.474538 1.142307 8.816935 20 C 5.439200 7.670513 2.454106 5.371760 6.631163 21 C 6.309962 8.574838 3.722458 4.812150 7.464527 22 C 7.025340 9.267126 4.866103 3.489652 8.055636 23 C 6.976550 9.140476 5.077237 2.571888 7.892063 24 C 6.192404 8.290346 4.238456 3.493601 7.099663 25 C 5.374915 7.516670 2.857996 4.816098 6.429578 26 C 4.016280 4.260470 4.406644 11.267894 4.595518 27 C 4.357427 4.244772 5.177732 11.435586 4.643736 28 C 5.441294 4.805598 6.533564 12.749942 5.489856 29 C 6.146493 5.339070 7.199850 13.836449 6.209822 30 C 5.910167 5.347327 6.670916 13.707119 6.173216 31 C 4.915563 4.834059 5.336029 12.487218 5.420683 32 H 2.098681 2.148339 6.199828 9.293474 1.081124 33 H 3.233189 2.146560 6.076577 12.073901 3.142765 34 H 3.104402 4.808203 1.935337 8.086076 4.178341 35 H 5.074728 6.119652 3.319293 10.910940 6.123183 36 H 6.741286 8.826394 3.347087 7.697952 8.049916 37 H 6.661184 8.905117 4.061189 5.619696 7.855343 38 H 7.839982 10.071145 5.827791 3.467890 8.841435 39 H 6.483628 8.434939 4.882538 3.475628 7.252587 40 H 5.012057 7.019231 2.507489 5.635578 6.032164 41 H 4.118433 4.243171 4.925947 10.627184 4.388169 42 H 7.089052 6.052805 8.277037 14.837394 7.027553 43 H 6.715226 6.067539 7.428606 14.618103 6.970058 44 H 3.253343 3.987947 4.074842 10.890823 4.125887 45 H 2.493305 4.192289 2.733654 9.133816 3.735456 46 H 5.545716 6.777739 2.967603 9.574418 6.506031 47 H 6.584242 7.818549 3.476216 10.518985 7.647132 48 H 6.031777 6.808200 4.164523 11.264617 6.877806 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304336 1.554895 0.000000 14 C 4.747881 2.550085 1.563674 0.000000 15 C 5.799572 3.915470 2.550953 1.532829 0.000000 16 C 5.398349 2.952350 2.506598 1.501453 2.481908 17 C 7.139063 4.728115 4.784775 3.914221 4.696600 18 C 6.566673 4.325410 4.233747 3.664185 4.351767 19 C 10.172442 8.884534 8.870101 8.897659 9.236745 20 C 7.241839 5.291778 5.235241 4.919384 5.470690 21 C 8.211951 6.309922 6.467415 6.131271 6.771245 22 C 9.070111 7.388224 7.530842 7.326305 7.878698 23 C 9.065852 7.595768 7.571496 7.521737 7.911142 24 C 8.192297 6.772382 6.550403 6.575152 6.836083 25 C 7.237931 5.581483 5.300353 5.214965 5.528660 26 C 3.193604 2.500476 1.520110 2.535458 3.005858 27 C 3.504669 3.548943 2.527364 3.635072 3.696580 28 C 4.155618 4.682013 3.803576 4.789794 4.712571 29 C 4.520668 5.038422 4.344050 5.138098 5.153775 30 C 4.277772 4.361726 3.843298 4.427382 4.681290 31 C 3.628650 3.091646 2.556920 3.118290 3.634320 32 H 3.125428 4.440465 5.149657 6.561151 7.512916 33 H 1.080963 2.858919 3.494974 4.821209 5.814720 34 H 4.215379 2.625404 1.921701 2.517307 3.105171 35 H 4.912356 2.757095 2.171645 1.093874 2.160374 36 H 8.062359 5.683191 5.844069 4.953121 5.701971 37 H 8.457469 6.445987 6.750922 6.296643 7.059357 38 H 9.901964 8.241330 8.489876 8.261345 8.866731 39 H 8.443316 7.246950 6.902479 7.053433 7.170487 40 H 6.703376 5.116615 4.594468 4.584712 4.737001 41 H 3.751988 3.784607 2.716785 3.878030 3.845984 42 H 5.345970 6.082727 5.428257 6.193064 6.127614 43 H 4.971108 5.045120 4.692785 5.099411 5.394511 44 H 2.759537 1.091480 2.191819 2.837857 4.246169 45 H 3.315851 1.091667 2.183750 2.738495 4.175247 46 H 5.931160 4.199201 2.760607 2.162462 1.092016 47 H 6.775561 4.719226 3.508383 2.175905 1.093365 48 H 5.770922 4.236034 2.811612 2.171037 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227108 1.371370 0.000000 19 C 7.728605 6.612913 5.696194 0.000000 20 C 3.589426 2.535821 1.466872 4.229465 0.000000 21 C 4.716518 3.035391 2.501059 3.718272 1.402035 22 C 5.971069 4.412304 3.772000 2.451972 2.423550 23 C 6.315809 5.208190 4.266632 1.429584 2.799886 24 C 5.529602 4.940098 3.758692 2.453703 2.423148 25 C 4.145925 3.757916 2.480750 3.720566 1.401788 26 C 3.850917 6.217978 5.724487 10.232225 6.719715 27 C 4.874123 7.224365 6.535207 10.465597 7.335686 28 C 6.135533 8.524601 7.894683 11.801692 8.721217 29 C 6.577701 8.974620 8.533146 12.848736 9.512170 30 C 5.862125 8.191398 7.934855 12.667999 9.052307 31 C 4.509229 6.818456 6.572892 11.426502 7.716863 32 H 6.665918 7.779277 6.864877 8.557582 6.900195 33 H 5.689257 7.582785 7.137518 11.107091 7.961167 34 H 2.466687 4.185767 3.161822 7.043438 3.747513 35 H 2.120455 4.265931 4.329914 9.786707 5.693290 36 H 3.493628 1.080803 2.212800 6.608938 2.938415 37 H 4.822444 2.750731 2.726284 4.586712 2.160776 38 H 6.863905 5.083350 4.650504 2.668519 3.409660 39 H 6.173805 5.880166 4.630988 2.672007 3.408930 40 H 3.759283 4.019987 2.676277 4.598500 2.149755 41 H 4.895967 7.126423 6.260883 9.699905 6.873114 42 H 7.646525 10.046677 9.613930 13.866136 10.585827 43 H 6.503828 8.747266 8.633252 13.561060 9.826327 44 H 3.391091 5.109854 4.976232 9.817655 6.080808 45 H 2.538310 3.850370 3.471719 8.059946 4.409561 46 H 2.756681 4.809723 4.181091 8.531246 5.063160 47 H 2.706599 4.538098 4.424839 9.431403 5.598642 48 H 3.435138 5.729636 5.403072 10.201633 6.510828 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789169 2.426602 1.401389 0.000000 25 C 2.415688 2.790513 2.412787 1.386545 0.000000 26 C 7.976295 9.012858 8.974725 7.878955 6.675707 27 C 8.647710 9.547469 9.309388 8.103468 7.030164 28 C 10.034129 10.932806 10.671200 9.445653 8.398181 29 C 10.788819 11.788586 11.654825 10.483873 9.353334 30 C 10.265929 11.368055 11.397424 10.318770 9.096615 31 C 8.907882 10.035816 10.125933 9.097088 7.841002 32 H 7.634379 8.049408 7.780055 7.049370 6.580348 33 H 8.967190 9.908422 9.952472 9.052947 8.018556 34 H 5.060437 5.945175 5.793958 4.688470 3.509143 35 H 6.794775 8.062190 8.387479 7.527489 6.153749 36 H 2.941340 4.260820 5.276377 5.281913 4.282964 37 H 1.085932 2.137021 3.392472 3.874774 3.403108 38 H 2.151530 1.085299 2.155802 3.407506 3.875738 39 H 3.874455 3.407827 2.155227 1.085321 2.151488 40 H 3.396139 3.875249 3.398753 2.147599 1.084781 41 H 8.201593 8.985187 8.615198 7.358523 6.388604 42 H 11.868005 12.855624 12.693200 11.502990 10.395455 43 H 10.993536 12.148510 12.261607 11.228805 9.973273 44 H 7.021607 8.176097 8.501854 7.743060 6.516106 45 H 5.322160 6.427443 6.749614 6.054794 4.869595 46 H 6.428697 7.406500 7.268835 6.098293 4.871395 47 H 6.816178 7.962425 8.091776 7.103643 5.793201 48 H 7.825567 8.918232 8.900078 7.773792 6.497071 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729632 2.396938 1.386205 32 H 5.572309 5.487736 6.306626 7.116565 7.182602 33 H 2.989005 3.376210 3.750214 3.806600 3.456110 34 H 3.193793 3.607868 4.995323 5.875790 5.633268 35 H 2.757362 4.045365 5.007715 5.056913 4.096167 36 H 7.271984 8.299586 9.595178 10.015029 9.187187 37 H 8.269528 9.082167 10.454296 11.093722 10.446133 38 H 9.986184 10.563605 11.949271 12.775781 12.311118 39 H 8.112920 8.152611 9.440834 10.572444 10.549192 40 H 5.869219 6.112459 7.459215 8.461636 8.293492 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711081 3.937512 4.861461 4.910392 3.989899 45 H 3.451611 4.468990 5.684990 6.099160 5.399154 46 H 3.329247 3.690868 4.799257 5.505188 5.269582 47 H 4.014999 4.757590 5.695193 6.020133 5.451444 48 H 2.668035 3.212784 3.980966 4.301969 3.906050 31 32 33 34 35 31 C 0.000000 32 H 6.463575 0.000000 33 H 3.022476 4.157390 0.000000 34 H 4.431296 4.801203 4.800510 0.000000 35 H 2.815113 7.095004 4.787394 3.515803 0.000000 36 H 7.816463 8.574191 8.517056 5.222881 5.213495 37 H 9.065758 8.093617 9.153643 5.585277 6.806950 38 H 10.965044 8.788618 10.748558 6.965122 8.935724 39 H 9.404497 7.113066 9.320889 4.985602 8.067356 40 H 7.094828 6.258846 7.434473 2.745015 5.604934 41 H 3.370409 5.086503 3.913579 3.164206 4.529184 42 H 3.392302 7.889754 4.568775 6.930100 6.067562 43 H 2.136292 7.999052 4.032723 6.554423 4.565106 44 H 2.767158 5.160335 2.733680 3.624756 2.602214 45 H 4.082672 4.580598 3.813308 2.537882 3.037158 46 H 4.264647 7.234488 6.099914 2.666991 3.062577 47 H 4.444968 8.479351 6.764999 3.925786 2.525931 48 H 3.092662 7.761913 5.617876 3.760434 2.483218 36 37 38 39 40 36 H 0.000000 37 H 2.331797 0.000000 38 H 4.731442 2.467779 0.000000 39 H 6.295709 4.959999 4.299970 0.000000 40 H 4.746167 4.296830 4.960494 2.483304 0.000000 41 H 8.201555 8.747855 10.022274 7.305787 5.429550 42 H 11.083509 12.178286 13.846910 11.550168 9.484504 43 H 9.693808 11.089606 13.060326 11.511747 9.210924 44 H 5.998831 7.017384 8.976199 8.271113 6.090301 45 H 4.751311 5.401508 7.237399 6.647167 4.583565 46 H 5.825848 6.875027 8.439905 6.317252 3.971937 47 H 5.437670 7.020583 8.906515 7.507581 5.105579 48 H 6.734480 8.116833 9.916785 8.029801 5.640900 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423567 5.905180 4.471855 0.000000 45 H 4.544644 7.153964 6.047110 1.775765 0.000000 46 H 3.529125 6.471961 6.104880 4.763966 4.384910 47 H 4.924908 6.946768 6.033103 4.946517 4.831978 48 H 3.566306 5.209655 4.607674 4.432789 4.734074 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344488 0.0740629 0.0661401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9167417616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8623945733 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000545 0.000221 -0.000334 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156630 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003796 0.000002009 -0.000029738 2 9 0.000001873 0.000000364 -0.000004570 3 9 0.000007210 -0.000000292 -0.000003899 4 8 0.000000729 0.000001478 -0.000014496 5 7 0.000001264 0.000008388 0.000005386 6 7 -0.000000155 0.000001500 -0.000005867 7 7 0.000005806 0.000003696 0.000000842 8 7 -0.000005806 0.000011804 0.000003899 9 7 0.035476560 -0.020830815 0.031755838 10 6 -0.000003182 0.000000903 -0.000001091 11 6 -0.000003360 -0.000004873 0.000003094 12 6 -0.000006278 -0.000007249 0.000001744 13 6 -0.000001381 -0.000013542 0.000000820 14 6 0.000000936 -0.000009168 -0.000002140 15 6 -0.000003238 0.000003723 -0.000003060 16 6 -0.000022963 0.000010929 0.000000718 17 6 0.000029630 -0.000003344 -0.000004009 18 6 -0.000042431 0.000005328 -0.000008143 19 6 -0.034520309 0.020273534 -0.030901547 20 6 0.000093132 -0.000048041 0.000084144 21 6 -0.000080595 0.000049310 -0.000153092 22 6 0.000460679 -0.000214369 -0.000206698 23 6 -0.001132492 0.000664147 -0.001017477 24 6 -0.000086892 -0.000007763 0.000546462 25 6 -0.000142719 0.000081521 -0.000051798 26 6 0.000008155 0.000010267 0.000006392 27 6 -0.000003363 -0.000003727 -0.000003263 28 6 -0.000006001 0.000002300 0.000004196 29 6 0.000001891 -0.000000622 -0.000000703 30 6 -0.000000570 0.000000030 0.000000001 31 6 -0.000001115 0.000001166 0.000001707 32 1 -0.000001077 0.000001309 0.000001246 33 1 -0.000001427 0.000001092 0.000001633 34 1 -0.000004049 -0.000002069 0.000016171 35 1 0.000004248 0.000003872 0.000000783 36 1 0.000003147 -0.000001299 -0.000003869 37 1 -0.000014023 0.000005905 -0.000014339 38 1 -0.000011408 0.000001940 0.000018159 39 1 0.000014747 -0.000003963 -0.000013678 40 1 -0.000014983 0.000006001 -0.000006593 41 1 0.000000346 0.000001291 0.000002104 42 1 0.000000957 0.000000755 0.000000059 43 1 0.000000316 0.000000033 -0.000000289 44 1 -0.000000458 -0.000001202 -0.000001224 45 1 -0.000001423 -0.000000879 -0.000001248 46 1 0.000000608 -0.000000684 0.000001227 47 1 0.000000942 0.000000909 -0.000000008 48 1 0.000002316 -0.000001603 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035476560 RMS 0.006044953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970712 RMS 0.003224520 Search for a local minimum. Step number 134 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313766 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62289 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86066 -0.00001 0.00000 -0.00001 -0.00001 1.86065 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85831 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91930 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93036 0.00000 0.00000 0.00000 0.00000 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 -0.00001 0.00000 -0.00001 -0.00001 1.91479 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91562 0.00001 0.00000 0.00001 0.00001 1.91563 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11212 -0.00001 0.00000 -0.00001 -0.00001 2.11212 A44 2.24375 -0.00001 0.00000 -0.00001 -0.00001 2.24374 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08016 0.00003 0.00000 0.00003 0.00003 2.08019 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10646 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00085 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13995 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10430 -0.00000 0.00000 -0.00000 -0.00000 -3.10430 D5 1.19089 -0.00000 0.00000 -0.00000 -0.00000 1.19089 D6 -0.92717 -0.00000 0.00000 -0.00000 -0.00000 -0.92717 D7 -3.03069 -0.00000 0.00000 -0.00000 -0.00000 -3.03069 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04825 -0.00000 0.00000 -0.00000 -0.00000 3.04825 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03842 0.00000 0.00000 0.00000 0.00000 -3.03842 D13 0.10607 0.00000 0.00000 0.00000 0.00000 0.10607 D14 -1.58801 0.00000 0.00000 0.00000 0.00000 -1.58801 D15 2.55497 0.00000 0.00000 0.00000 0.00000 2.55497 D16 0.50272 0.00000 0.00000 0.00000 0.00000 0.50272 D17 1.42451 0.00000 0.00000 0.00000 0.00000 1.42451 D18 -0.71570 0.00000 0.00000 0.00000 0.00000 -0.71569 D19 -2.76795 0.00000 0.00000 0.00000 0.00000 -2.76795 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13198 0.00000 0.00000 0.00000 0.00000 3.13199 D28 0.01402 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D30 0.88142 0.00001 0.00000 0.00000 0.00000 0.88142 D31 3.00786 0.00000 0.00000 0.00000 0.00000 3.00786 D32 -1.16134 0.00000 0.00000 0.00000 0.00000 -1.16134 D33 3.01135 0.00000 0.00000 0.00000 0.00000 3.01135 D34 -1.14539 -0.00000 0.00000 -0.00000 -0.00000 -1.14539 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17269 0.00000 0.00000 0.00000 0.00000 -1.17269 D37 0.95375 -0.00000 0.00000 -0.00000 -0.00000 0.95375 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06773 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05256 0.00000 0.00000 0.00000 0.00000 -1.05256 D48 -0.04926 0.00000 0.00000 0.00000 0.00000 -0.04925 D49 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D50 2.02689 0.00000 0.00000 0.00000 0.00000 2.02690 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15185 0.00001 0.00000 0.00000 0.00000 -2.15184 D53 1.03664 0.00000 0.00000 0.00000 0.00000 1.03665 D54 0.99803 -0.00000 0.00000 -0.00000 -0.00000 0.99802 D55 3.09727 -0.00000 0.00000 -0.00000 -0.00000 3.09727 D56 -1.08697 -0.00000 0.00000 -0.00000 -0.00000 -1.08697 D57 -1.12087 0.00001 0.00000 0.00001 0.00001 -1.12087 D58 0.97837 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07732 0.00000 0.00000 0.00000 0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08376 D61 -1.10018 -0.00000 0.00000 -0.00000 -0.00000 -1.10018 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33539 0.00001 0.00000 0.00001 0.00001 2.33540 D64 -0.80346 0.00001 0.00000 0.00001 0.00001 -0.80345 D65 -1.81612 0.00001 0.00000 0.00001 0.00001 -1.81611 D66 1.32821 0.00001 0.00000 0.00001 0.00001 1.32822 D67 0.27284 0.00001 0.00000 0.00001 0.00001 0.27285 D68 -2.86602 0.00001 0.00000 0.00001 0.00001 -2.86601 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.09565 0.00000 0.00000 0.00000 0.00000 3.09565 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84593 0.00000 0.00000 0.00000 0.00000 2.84593 D74 -0.29513 0.00000 0.00000 0.00000 0.00000 -0.29513 D75 -0.31054 0.00001 0.00000 0.00001 0.00001 -0.31054 D76 2.83158 0.00001 0.00000 0.00001 0.00001 2.83158 D77 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D78 -0.03715 0.00000 0.00000 0.00000 0.00000 -0.03715 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10392 0.00000 0.00000 0.00000 0.00000 3.10392 D81 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D82 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D83 0.01027 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13772 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00705 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 0.00000 0.00000 0.00000 0.00000 -3.11074 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09784 -0.00000 0.00000 -0.00000 -0.00000 -3.09784 D102 0.02899 -0.00000 0.00000 -0.00000 -0.00000 0.02899 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03506 0.00000 0.00000 0.00000 0.00000 -0.03506 D106 3.09495 0.00000 0.00000 0.00000 0.00000 3.09496 D107 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13103 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00988 0.00000 0.00000 0.00000 0.00000 -0.00988 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.979305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997673 7.963525 6.676894 2 9 0 -2.064047 10.763555 2.811575 3 9 0 2.429426 9.544369 0.020079 4 8 0 1.047306 8.400139 4.456592 5 7 0 1.087851 11.117151 5.117285 6 7 0 2.050273 10.816428 6.012981 7 7 0 2.794240 12.357723 4.529045 8 7 0 -0.522637 7.364759 6.468685 9 7 0 3.816143 4.329783 11.958253 10 6 0 3.047227 11.588388 5.618991 11 6 0 1.552608 12.026486 4.237223 12 6 0 -0.156987 10.396937 5.118712 13 6 0 -0.093882 9.162235 4.175725 14 6 0 -1.385967 8.298965 4.349924 15 6 0 -1.353345 7.072682 3.430833 16 6 0 -1.511623 7.858384 5.779769 17 6 0 -2.202714 7.297034 8.044536 18 6 0 -0.885142 7.047794 7.757281 19 6 0 3.018449 4.798358 11.244015 20 6 0 0.116009 6.480730 8.667194 21 6 0 -0.085138 6.466696 10.054579 22 6 0 0.861371 5.914095 10.902564 23 6 0 2.039113 5.369147 10.371750 24 6 0 2.255443 5.389036 8.987506 25 6 0 1.300381 5.940716 8.147138 26 6 0 0.035785 9.647490 2.740995 27 6 0 1.180904 9.353045 2.001773 28 6 0 1.318215 9.841814 0.709985 29 6 0 0.344889 10.630016 0.110765 30 6 0 -0.802654 10.931435 0.838276 31 6 0 -0.936739 10.439525 2.127311 32 1 0 3.992301 11.601194 6.143872 33 1 0 0.957014 12.408694 3.420114 34 1 0 0.910656 8.008547 5.338842 35 1 0 -2.250693 8.920480 4.099871 36 1 0 -2.740880 7.102058 8.961320 37 1 0 -0.980312 6.911903 10.478502 38 1 0 0.704624 5.908256 11.976478 39 1 0 3.170486 4.969627 8.581628 40 1 0 1.459841 5.953747 7.074218 41 1 0 1.963798 8.753491 2.449526 42 1 0 0.489502 10.996664 -0.899760 43 1 0 -1.595941 11.542829 0.420876 44 1 0 -0.967170 11.065673 4.822531 45 1 0 -0.325610 10.072263 6.147249 46 1 0 -0.459876 6.479586 3.636865 47 1 0 -2.236485 6.447245 3.586836 48 1 0 -1.327698 7.382314 2.382750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863385 0.000000 3 F 8.733021 5.428643 0.000000 4 O 4.634892 4.239379 4.785621 0.000000 5 N 5.391590 3.921198 5.500453 2.796483 0.000000 6 N 5.836231 5.213389 6.138141 3.044133 1.348689 7 N 7.580797 5.393888 5.327178 4.326604 2.190161 8 N 2.554932 5.225152 7.419562 2.754133 4.301209 9 N 9.355475 12.634547 13.100951 8.972690 10.015527 10 C 7.127384 5.889572 5.992288 3.939009 2.076758 11 C 6.569985 4.087501 4.971320 3.667949 1.348109 12 C 4.052027 3.015654 5.780352 2.424032 1.438170 13 C 4.015564 2.882132 4.876731 1.400709 2.470775 14 C 2.850422 2.983373 5.903882 2.437710 3.827636 15 C 3.746242 3.809346 5.661434 2.928728 5.016103 16 C 1.739031 4.189912 7.179725 2.931282 4.220867 17 C 1.716570 6.278525 9.534105 4.965160 5.830087 18 C 2.543342 6.297357 8.779724 4.056814 5.236597 19 C 8.189664 11.511793 12.200341 7.932675 9.010614 20 C 3.981833 7.575190 9.460993 4.720234 5.919690 21 C 4.704478 8.651022 10.792883 6.029767 6.883278 22 C 6.078542 9.876206 11.578695 6.911262 7.784121 23 C 6.764020 10.153413 11.168792 6.720095 7.845626 24 C 6.289845 9.256650 9.884929 5.572748 7.010933 25 C 4.972589 7.940239 8.961593 4.442177 6.001721 26 C 5.246800 2.379050 3.625401 2.349965 2.985549 27 C 6.422463 3.629742 2.350005 2.636668 3.581501 28 C 7.599925 4.087295 1.341355 4.023541 4.593892 29 C 7.835621 3.621489 2.352051 4.934770 5.084736 30 C 6.907681 2.348022 3.611058 4.787695 4.681712 31 C 5.574651 1.357953 4.070970 3.677103 3.673975 32 H 7.897878 6.963131 6.646349 4.665476 3.118334 33 H 6.782749 3.493367 4.683224 4.141371 2.136724 34 H 4.131276 4.777657 5.740615 0.974876 3.121524 35 H 2.848647 2.256428 6.239989 3.357797 4.123879 36 H 2.454927 7.189160 10.613329 6.027266 6.749575 37 H 4.430336 8.648206 11.310827 6.526062 7.120678 38 H 6.783563 10.734753 12.615536 7.929414 8.621368 39 H 7.116012 9.708937 9.735377 5.769942 7.357384 40 H 4.905762 7.329540 7.974556 3.606519 5.534321 41 H 6.565887 4.516079 2.597020 2.234531 3.670301 42 H 8.875021 4.510982 2.592020 5.978595 6.047923 43 H 7.342617 2.557701 4.511990 5.757626 5.425883 44 H 4.145470 2.310489 6.075754 3.361116 2.076691 45 H 3.444883 3.824496 6.738776 2.745763 2.037275 46 H 4.228980 4.648317 5.551766 2.575281 5.108240 47 H 3.525191 4.388770 6.639628 3.918361 5.933087 48 H 4.643953 3.486960 4.936869 3.313220 5.221261 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329151 6.300283 0.000000 9 N 8.974471 10.985684 7.627021 0.000000 10 C 1.321010 1.357889 5.595082 9.667720 0.000000 11 C 2.205726 1.317774 5.569359 11.134502 2.082090 12 C 2.418199 3.591953 3.339196 9.968723 3.454971 13 C 3.272501 4.321716 2.944896 9.960353 4.223245 14 C 4.572869 5.829214 2.471280 10.035090 5.664278 15 C 5.680470 6.807363 3.162899 10.342340 6.674179 16 C 4.635895 6.352072 1.302446 8.888745 5.892529 17 C 5.882283 7.933398 2.304464 7.768423 7.201449 18 C 5.085455 7.221822 1.375630 6.865699 6.375955 19 C 8.032325 10.113609 6.475298 1.168766 8.817382 20 C 5.439164 7.670479 2.454143 5.398947 6.631120 21 C 6.309887 8.574763 3.722440 4.838426 7.464441 22 C 7.025267 9.267043 4.866127 3.514997 8.055539 23 C 6.976522 9.140438 5.077297 2.599059 7.892019 24 C 6.192454 8.290403 4.238593 3.518969 7.099703 25 C 5.374898 7.516661 2.858059 4.842392 6.429556 26 C 4.016276 4.260465 4.406628 11.292784 4.595512 27 C 4.357418 4.244768 5.177705 11.459020 4.643726 28 C 5.441282 4.805587 6.533541 12.772848 5.489840 29 C 6.146482 5.339053 7.199837 13.860213 6.209804 30 C 5.910160 5.347310 6.670913 13.732042 6.173201 31 C 4.915560 4.834048 5.336028 12.512644 5.420674 32 H 2.098681 2.148337 6.199802 9.311900 1.081124 33 H 3.233185 2.146561 6.076547 12.097241 3.142762 34 H 3.104415 4.808222 1.935286 8.111212 4.178359 35 H 5.074734 6.119655 3.319296 10.937786 6.123187 36 H 6.741246 8.826360 3.347065 7.724097 8.049876 37 H 6.661129 8.905068 4.061180 5.644731 7.855280 38 H 7.839912 10.071067 5.827809 3.489049 8.841342 39 H 6.483665 8.434984 4.882657 3.496837 7.252614 40 H 5.012036 7.019219 2.507557 5.660673 6.032135 41 H 4.118422 4.243174 4.925908 10.649708 4.388163 42 H 7.089039 6.052786 8.277024 14.860765 7.027532 43 H 6.715219 6.067519 7.428609 14.643420 6.970042 44 H 3.253346 3.987949 4.074825 10.916539 4.125890 45 H 2.493317 4.192299 2.733627 9.159583 3.735468 46 H 5.545717 6.777740 2.967604 9.599557 6.506032 47 H 6.584242 7.818549 3.476228 10.545073 7.647132 48 H 6.031783 6.808204 4.164528 11.290142 6.877811 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304337 1.554895 0.000000 14 C 4.747877 2.550082 1.563671 0.000000 15 C 5.799569 3.915467 2.550949 1.532828 0.000000 16 C 5.398336 2.952336 2.506587 1.501452 2.481911 17 C 7.139033 4.728091 4.784752 3.914217 4.696597 18 C 6.566644 4.325392 4.233734 3.664197 4.351780 19 C 10.172987 8.885202 8.870780 8.898405 9.237475 20 C 7.241814 5.291780 5.235248 4.919424 5.470730 21 C 8.211889 6.309893 6.467375 6.131269 6.771232 22 C 9.070056 7.388225 7.530823 7.326338 7.878709 23 C 9.065830 7.595784 7.571519 7.521794 7.911203 24 C 8.192369 6.772478 6.550542 6.575311 6.836273 25 C 7.237932 5.581505 5.300404 5.215040 5.528757 26 C 3.193598 2.500475 1.520111 2.535460 3.005860 27 C 3.504667 3.548940 2.527361 3.635069 3.696577 28 C 4.155615 4.682014 3.803577 4.789795 4.712572 29 C 4.520660 5.038427 4.344053 5.138106 5.153782 30 C 4.277761 4.361732 3.843305 4.427395 4.681301 31 C 3.628639 3.091651 2.556928 3.118303 3.634331 32 H 3.125426 4.440471 5.149661 6.561154 7.512918 33 H 1.080963 2.858916 3.494971 4.821201 5.814713 34 H 4.215389 2.625401 1.921701 2.517296 3.105164 35 H 4.912356 2.757094 2.171643 1.093874 2.160371 36 H 8.062327 5.683165 5.844044 4.953115 5.701965 37 H 8.457435 6.445982 6.750908 6.296663 7.059366 38 H 9.901914 8.241334 8.489861 8.261379 8.866746 39 H 8.443379 7.247038 6.902611 7.053586 7.170675 40 H 6.703380 5.116647 4.594530 4.584806 4.737118 41 H 3.751991 3.784600 2.716777 3.878019 3.845974 42 H 5.345963 6.082732 5.428260 6.193072 6.127622 43 H 4.971095 5.045128 4.692792 5.099428 5.394525 44 H 2.759534 1.091479 2.191818 2.837856 4.246167 45 H 3.315854 1.091666 2.183748 2.738489 4.175241 46 H 5.931157 4.199197 2.760603 2.162461 1.092016 47 H 6.775556 4.719219 3.508378 2.175902 1.093365 48 H 5.770924 4.236036 2.811615 2.171040 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227126 1.371362 0.000000 19 C 7.729379 6.613667 5.696955 0.000000 20 C 3.589476 2.535850 1.466904 4.230193 0.000000 21 C 4.716530 3.035434 2.501052 3.718920 1.401961 22 C 5.971130 4.412421 3.772053 2.452436 2.423534 23 C 6.315878 5.208240 4.266681 1.430296 2.799902 24 C 5.529742 4.940123 3.758750 2.454162 2.423133 25 C 4.145993 3.757899 2.480750 3.721207 1.401717 26 C 3.850912 6.217964 5.724479 10.232874 6.719721 27 C 4.874112 7.224337 6.535182 10.466173 7.335669 28 C 6.135527 8.524581 7.894663 11.802246 8.721201 29 C 6.577704 8.974618 8.533142 12.849335 9.512173 30 C 5.862135 8.191411 7.934866 12.668656 9.052330 31 C 4.509239 6.818467 6.572904 11.427186 7.716892 32 H 6.665912 7.779237 6.864837 8.557945 6.900141 33 H 5.689241 7.582759 7.137493 11.107662 7.961149 34 H 2.466658 4.185702 3.161769 7.044087 3.747481 35 H 2.120455 4.265942 4.329934 9.787468 5.693338 36 H 3.493618 1.080801 2.212785 6.609660 2.938431 37 H 4.822469 2.750778 2.726274 4.587284 2.160710 38 H 6.863960 5.083452 4.650540 2.668738 3.409627 39 H 6.173935 5.880185 4.631030 2.672218 3.408897 40 H 3.759367 4.019981 2.676277 4.599064 2.149690 41 H 4.895946 7.126375 6.260841 9.700433 6.873075 42 H 7.646529 10.046677 9.613926 13.866717 10.585829 43 H 6.503843 8.747293 8.633274 13.561741 9.826362 44 H 3.391082 5.109846 4.976228 9.818343 6.080824 45 H 2.538292 3.850339 3.471699 8.060634 4.409565 46 H 2.756682 4.809706 4.181094 8.531940 5.063187 47 H 2.706602 4.538102 4.424862 9.432155 5.598695 48 H 3.435143 5.729638 5.403086 10.202344 6.510866 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788964 2.426226 1.401187 0.000000 25 C 2.415502 2.790306 2.412739 1.386619 0.000000 26 C 7.976252 9.012827 8.974740 7.879100 6.675760 27 C 8.647634 9.547385 9.309376 8.103608 7.030205 28 C 10.034055 10.932719 10.671182 9.445791 8.398221 29 C 10.788772 11.788537 11.654825 10.484017 9.353384 30 C 10.265913 11.368050 11.397447 10.318919 9.096675 31 C 8.907872 10.035825 10.125967 9.097238 7.841066 32 H 7.634279 8.049284 7.779994 7.049386 6.580313 33 H 8.967137 9.908382 9.952457 9.053031 8.018566 34 H 5.060345 5.945095 5.793963 4.688607 3.509179 35 H 6.794795 8.062253 8.387542 7.527638 6.153820 36 H 2.941406 4.260974 5.276422 5.281892 4.282920 37 H 1.085936 2.137112 3.392406 3.874572 3.402944 38 H 2.151575 1.085309 2.155610 3.407138 3.875542 39 H 3.874260 3.407459 2.155031 1.085331 2.151531 40 H 3.395973 3.875045 3.398681 2.147685 1.084784 41 H 8.201488 8.985064 8.615166 7.358655 6.388631 42 H 11.867956 12.855569 12.693194 11.503133 10.395504 43 H 10.993539 12.148531 12.261641 11.228957 9.973338 44 H 7.021602 8.176131 8.501880 7.743156 6.516133 45 H 5.322140 6.427465 6.749638 6.054875 4.869608 46 H 6.428659 7.406474 7.268886 6.098493 4.871494 47 H 6.816185 7.962464 8.091853 7.103834 5.793302 48 H 7.825553 8.918235 8.900133 7.773986 6.497167 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572302 5.487724 6.306606 7.116543 7.182585 33 H 2.988998 3.376212 3.750218 3.806597 3.456098 34 H 3.193798 3.607872 4.995327 5.875797 5.633276 35 H 2.757367 4.045366 5.007723 5.056929 4.096188 36 H 7.271970 8.299556 9.595157 10.015028 9.187202 37 H 8.269517 9.082124 10.454259 11.093714 10.446155 38 H 9.986159 10.563530 11.949194 12.775742 12.311123 39 H 8.113061 8.152747 9.440968 10.572583 10.549336 40 H 5.869284 6.112506 7.459261 8.461695 8.293565 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411421 3.873662 3.386642 2.167077 1.085048 44 H 2.711081 3.937512 4.861466 4.910401 3.989909 45 H 3.451609 4.468985 5.684989 6.099164 5.399161 46 H 3.329246 3.690860 4.799250 5.505188 5.269587 47 H 4.015001 4.757588 5.695196 6.020144 5.451460 48 H 2.668042 3.212788 3.980972 4.301980 3.906063 31 32 33 34 35 31 C 0.000000 32 H 6.463566 0.000000 33 H 3.022460 4.157389 0.000000 34 H 4.431304 4.801221 4.800517 0.000000 35 H 2.815132 7.095008 4.787389 3.515793 0.000000 36 H 7.816476 8.574145 8.517028 5.222814 5.213504 37 H 9.065783 8.093537 9.153622 5.585203 6.806995 38 H 10.965061 8.788496 10.748524 6.965047 8.935789 39 H 9.404642 7.113067 9.320966 4.985732 8.067501 40 H 7.094906 6.258798 7.434490 2.745056 5.605025 41 H 3.370408 5.086495 3.913586 3.164206 4.529179 42 H 3.392304 7.889728 4.568775 6.930106 6.067579 43 H 2.136292 7.999033 4.032707 6.554431 4.565131 44 H 2.767165 5.160337 2.733673 3.624752 2.602215 45 H 4.082679 4.580611 3.813306 2.537873 3.037154 46 H 4.264653 7.234489 6.099908 2.666984 3.062575 47 H 4.444981 8.479352 6.764991 3.925772 2.525926 48 H 3.092675 7.761918 5.617875 3.760435 2.483219 36 37 38 39 40 36 H 0.000000 37 H 2.331866 0.000000 38 H 4.731579 2.467843 0.000000 39 H 6.295687 4.959808 4.299594 0.000000 40 H 4.746139 4.296692 4.960300 2.483362 0.000000 41 H 8.201505 8.747782 10.022161 7.305916 5.429578 42 H 11.083511 12.178279 13.846865 11.550306 9.484560 43 H 9.693839 11.089649 13.060358 11.511893 9.211004 44 H 5.998822 7.017406 8.976236 8.271202 6.090342 45 H 4.751278 5.401506 7.237420 6.647238 4.583588 46 H 5.825828 6.875010 8.439884 6.317451 3.972054 47 H 5.437672 7.020608 8.906555 7.507772 5.105702 48 H 6.734479 8.116844 9.916794 8.029994 5.641014 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423564 5.905190 4.471867 0.000000 45 H 4.544634 7.153968 6.047119 1.775765 0.000000 46 H 3.529109 6.471960 6.104888 4.763963 4.384904 47 H 4.924898 6.946781 6.033124 4.946512 4.831968 48 H 3.566305 5.209665 4.607688 4.432792 4.734074 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343022 0.0740088 0.0660873 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0305269438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9761607064 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000243 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245587 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002557 -0.000013735 0.000003355 2 9 -0.000000984 -0.000001520 0.000000394 3 9 -0.000000661 0.000001372 0.000001826 4 8 -0.000003856 -0.000008845 -0.000000294 5 7 -0.000005770 0.000005842 0.000004344 6 7 0.000000990 -0.000003270 -0.000000957 7 7 -0.000002710 -0.000000392 0.000000536 8 7 0.000002015 -0.000001047 -0.000000474 9 7 -0.009855811 0.005788546 -0.008822376 10 6 -0.000000310 0.000000434 0.000001239 11 6 0.000000370 0.000000742 -0.000001098 12 6 -0.000000012 -0.000003341 -0.000000103 13 6 0.000003237 -0.000004126 -0.000001523 14 6 -0.000000638 -0.000005592 -0.000004727 15 6 -0.000005090 -0.000001905 0.000000086 16 6 0.000008867 0.000002434 0.000001230 17 6 -0.000005688 0.000008986 0.000003112 18 6 0.000010826 -0.000007585 -0.000000290 19 6 0.009589557 -0.005631890 0.008586330 20 6 -0.000025770 0.000015195 -0.000023046 21 6 0.000017745 -0.000022855 0.000041134 22 6 -0.000128252 0.000060666 0.000057478 23 6 0.000314236 -0.000184827 0.000282949 24 6 0.000024170 0.000002350 -0.000151489 25 6 0.000044641 -0.000012268 0.000015445 26 6 0.000004883 0.000009679 0.000003135 27 6 -0.000002032 -0.000005639 -0.000001655 28 6 0.000002698 0.000000287 -0.000000681 29 6 -0.000000016 -0.000000019 0.000000092 30 6 0.000000488 -0.000000434 -0.000000320 31 6 0.000001502 0.000000939 -0.000000117 32 1 -0.000001312 0.000001278 0.000001329 33 1 -0.000001264 0.000001726 0.000001394 34 1 0.000005025 0.000008664 -0.000000415 35 1 0.000003702 0.000005291 0.000000946 36 1 -0.000001496 0.000000103 0.000000116 37 1 0.000002082 -0.000004622 0.000003581 38 1 0.000001673 -0.000001762 -0.000005252 39 1 -0.000003503 0.000002342 0.000004359 40 1 0.000004144 -0.000003028 0.000001932 41 1 0.000001366 0.000001674 0.000000435 42 1 0.000000948 0.000000697 0.000000374 43 1 0.000000498 -0.000000023 -0.000000139 44 1 -0.000001171 -0.000001587 -0.000001638 45 1 -0.000000238 0.000002108 0.000000974 46 1 0.000000766 -0.000000544 0.000000009 47 1 0.000000673 -0.000000536 -0.000001921 48 1 0.000002037 0.000000033 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855811 RMS 0.001679429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438665 RMS 0.000895848 Search for a local minimum. Step number 135 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313876 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95492 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83733 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86065 0.00000 0.00000 0.00000 0.00000 1.86065 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85831 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 0.00000 0.00000 0.00001 0.00001 1.91480 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91563 -0.00000 0.00000 -0.00001 -0.00001 1.91562 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11212 0.00000 0.00000 0.00000 0.00000 2.11212 A44 2.24374 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07671 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09779 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.13995 -0.00000 0.00000 -0.00001 -0.00001 -3.13995 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10430 -0.00000 0.00000 -0.00000 -0.00000 -3.10430 D5 1.19089 -0.00001 0.00000 -0.00002 -0.00002 1.19087 D6 -0.92717 -0.00001 0.00000 -0.00002 -0.00002 -0.92719 D7 -3.03069 -0.00000 0.00000 -0.00001 -0.00001 -3.03070 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04825 -0.00000 0.00000 -0.00000 -0.00000 3.04824 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03842 0.00000 0.00000 0.00001 0.00001 -3.03841 D13 0.10607 0.00000 0.00000 0.00001 0.00001 0.10608 D14 -1.58801 0.00000 0.00000 0.00001 0.00001 -1.58800 D15 2.55497 0.00000 0.00000 0.00001 0.00001 2.55498 D16 0.50272 0.00000 0.00000 0.00001 0.00001 0.50273 D17 1.42451 0.00000 0.00000 0.00000 0.00000 1.42451 D18 -0.71569 0.00000 0.00000 0.00000 0.00000 -0.71569 D19 -2.76795 0.00000 0.00000 0.00000 0.00000 -2.76795 D20 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13199 0.00000 0.00000 0.00001 0.00001 3.13199 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D30 0.88142 -0.00000 0.00000 -0.00000 -0.00000 0.88142 D31 3.00786 0.00000 0.00000 0.00000 0.00000 3.00786 D32 -1.16134 -0.00000 0.00000 -0.00000 -0.00000 -1.16134 D33 3.01135 0.00000 0.00000 0.00000 0.00000 3.01135 D34 -1.14539 0.00000 0.00000 0.00001 0.00001 -1.14539 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96859 D36 -1.17269 0.00000 0.00000 0.00000 0.00000 -1.17269 D37 0.95375 0.00000 0.00000 0.00001 0.00001 0.95375 D38 3.06773 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09911 0.00000 0.00000 0.00000 0.00000 1.09912 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05256 0.00000 0.00000 0.00000 0.00000 -1.05256 D48 -0.04925 0.00000 0.00000 0.00001 0.00001 -0.04924 D49 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D50 2.02690 0.00000 0.00000 0.00001 0.00001 2.02691 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15184 0.00000 0.00000 0.00001 0.00001 -2.15183 D53 1.03665 0.00000 0.00000 0.00000 0.00000 1.03665 D54 0.99802 0.00000 0.00000 0.00001 0.00001 0.99803 D55 3.09727 0.00000 0.00000 0.00001 0.00001 3.09727 D56 -1.08697 0.00000 0.00000 0.00001 0.00001 -1.08696 D57 -1.12087 -0.00000 0.00000 -0.00000 -0.00000 -1.12087 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97837 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08376 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10018 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33540 0.00001 0.00000 0.00003 0.00003 2.33543 D64 -0.80345 0.00001 0.00000 0.00002 0.00002 -0.80343 D65 -1.81611 0.00001 0.00000 0.00003 0.00003 -1.81608 D66 1.32822 0.00001 0.00000 0.00002 0.00002 1.32824 D67 0.27285 0.00001 0.00000 0.00003 0.00003 0.27288 D68 -2.86601 0.00001 0.00000 0.00002 0.00002 -2.86599 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.09565 0.00000 0.00000 0.00000 0.00000 3.09565 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84593 0.00001 0.00000 0.00004 0.00004 2.84597 D74 -0.29513 0.00001 0.00000 0.00004 0.00004 -0.29509 D75 -0.31054 0.00001 0.00000 0.00004 0.00004 -0.31050 D76 2.83158 0.00001 0.00000 0.00004 0.00004 2.83162 D77 3.12845 0.00000 0.00000 0.00000 0.00000 3.12845 D78 -0.03715 0.00000 0.00000 0.00000 0.00000 -0.03715 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01367 D80 3.10392 0.00000 0.00000 0.00000 0.00000 3.10392 D81 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D82 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13772 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 -0.00000 0.00000 -0.00000 -0.00000 -3.11074 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09784 -0.00000 0.00000 -0.00000 -0.00000 -3.09785 D102 0.02899 -0.00000 0.00000 -0.00001 -0.00001 0.02899 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03506 0.00000 0.00000 0.00000 0.00000 -0.03505 D106 3.09496 0.00000 0.00000 0.00001 0.00001 3.09496 D107 -3.13103 -0.00000 0.00000 -0.00000 -0.00000 -3.13104 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01476 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00988 0.00000 0.00000 0.00000 0.00000 -0.00988 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033017 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.113618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997135 7.963032 6.677494 2 9 0 -2.063960 10.763193 2.812193 3 9 0 2.429297 9.544284 0.020231 4 8 0 1.047683 8.399950 4.456880 5 7 0 1.088121 11.116955 5.117598 6 7 0 2.050644 10.816265 6.013199 7 7 0 2.794385 12.357627 4.529219 8 7 0 -0.522060 7.364462 6.469120 9 7 0 3.798671 4.340654 11.941761 10 6 0 3.047519 11.588286 5.619129 11 6 0 1.552745 12.026331 4.237507 12 6 0 -0.156671 10.396669 5.119131 13 6 0 -0.093577 9.161980 4.176124 14 6 0 -1.385600 8.298631 4.350426 15 6 0 -1.352985 7.072358 3.431321 16 6 0 -1.511121 7.858021 5.780275 17 6 0 -2.202061 7.296588 8.045075 18 6 0 -0.884481 7.047454 7.757727 19 6 0 3.018967 4.798574 11.243738 20 6 0 0.116744 6.480466 8.667554 21 6 0 -0.084402 6.466380 10.055014 22 6 0 0.862094 5.913892 10.902962 23 6 0 2.040024 5.369015 10.371971 24 6 0 2.256348 5.388970 8.987523 25 6 0 1.301189 5.940578 8.147341 26 6 0 0.035929 9.647254 2.741387 27 6 0 1.180990 9.352875 2.002048 28 6 0 1.318143 9.841662 0.710251 29 6 0 0.344712 10.629814 0.111135 30 6 0 -0.802775 10.931163 0.838764 31 6 0 -0.936702 10.439237 2.127808 32 1 0 3.992642 11.601135 6.143920 33 1 0 0.957054 12.408522 3.420461 34 1 0 0.911148 8.008355 5.339138 35 1 0 -2.250381 8.920102 4.100451 36 1 0 -2.740162 7.101559 8.961888 37 1 0 -0.979612 6.911485 10.478957 38 1 0 0.705380 5.908001 11.976871 39 1 0 3.171401 4.969677 8.581574 40 1 0 1.460561 5.953686 7.074411 41 1 0 1.963963 8.753362 2.449717 42 1 0 0.489201 10.996478 -0.899402 43 1 0 -1.596139 11.542517 0.421449 44 1 0 -0.966922 11.065358 4.823031 45 1 0 -0.325178 10.071975 6.147681 46 1 0 -0.459467 6.479308 3.637274 47 1 0 -2.236078 6.446869 3.587387 48 1 0 -1.327439 7.382004 2.383242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863360 0.000000 3 F 8.733022 5.428641 0.000000 4 O 4.634930 4.239367 4.785625 0.000000 5 N 5.391644 3.921180 5.500472 2.796480 0.000000 6 N 5.836292 5.213370 6.138158 3.044116 1.348691 7 N 7.580848 5.393877 5.327209 4.326593 2.190158 8 N 2.554937 5.225125 7.419588 2.754167 4.301220 9 N 9.328297 12.608270 13.079596 8.948143 9.991724 10 C 7.127443 5.889557 5.992311 3.938991 2.076758 11 C 6.570034 4.087492 4.971349 3.667949 1.348110 12 C 4.052076 3.015634 5.780360 2.424032 1.438166 13 C 4.015592 2.882117 4.876729 1.400710 2.470771 14 C 2.850424 2.983354 5.903869 2.437717 3.827636 15 C 3.746221 3.809340 5.661414 2.928734 5.016104 16 C 1.739042 4.189888 7.179727 2.931303 4.220883 17 C 1.716557 6.278493 9.534135 4.965218 5.830148 18 C 2.543323 6.297316 8.779756 4.056857 5.236628 19 C 8.188887 11.511028 12.199859 7.932043 9.009977 20 C 3.981782 7.575122 9.461029 4.720259 5.919696 21 C 4.704425 8.650994 10.793008 6.029876 6.883366 22 C 6.078421 9.876135 11.578847 6.911360 7.784175 23 C 6.763953 10.153328 11.168837 6.720089 7.845595 24 C 6.289763 9.256459 9.884779 5.572575 7.010769 25 C 4.972560 7.940128 8.961542 4.442102 6.001634 26 C 5.246811 2.379048 3.625396 2.349964 2.985550 27 C 6.422475 3.629743 2.350001 2.636672 3.581516 28 C 7.599925 4.087297 1.341351 4.023545 4.593908 29 C 7.835607 3.621492 2.352049 4.934771 5.084746 30 C 6.907662 2.348025 3.611055 4.787693 4.681712 31 C 5.574641 1.357955 4.070966 3.677099 3.673970 32 H 7.897941 6.963115 6.646371 4.665455 3.118334 33 H 6.782792 3.493369 4.683260 4.141381 2.136726 34 H 4.131335 4.777640 5.740611 0.974867 3.121504 35 H 2.848644 2.256401 6.239967 3.357801 4.123875 36 H 2.454919 7.189128 10.613361 6.027328 6.749646 37 H 4.430268 8.648164 11.310934 6.526168 7.120791 38 H 6.783448 10.734684 12.615691 7.929517 8.621445 39 H 7.115935 9.708737 9.735211 5.769753 7.357187 40 H 4.905718 7.329400 7.974478 3.606403 5.534182 41 H 6.565913 4.516079 2.597016 2.234541 3.670322 42 H 8.875003 4.510985 2.592019 5.978597 6.047934 43 H 7.342588 2.557706 4.511988 5.757623 5.425880 44 H 4.145507 2.310468 6.075760 3.361116 2.076689 45 H 3.444952 3.824476 6.738785 2.745764 2.037270 46 H 4.228963 4.648314 5.551759 2.575291 5.108244 47 H 3.525155 4.388759 6.639601 3.918371 5.933090 48 H 4.643930 3.486962 4.936835 3.313216 5.221255 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329159 6.300295 0.000000 9 N 8.951927 10.964772 7.600128 0.000000 10 C 1.321009 1.357890 5.595093 9.647180 0.000000 11 C 2.205730 1.317772 5.569374 11.111676 2.082093 12 C 2.418194 3.591947 3.339200 9.943256 3.454965 13 C 3.272490 4.321708 2.944910 9.934783 4.223234 14 C 4.572863 5.829210 2.471282 10.008527 5.664272 15 C 5.680461 6.807358 3.162907 10.316461 6.674170 16 C 4.635907 6.352084 1.302439 8.861697 5.892541 17 C 5.882359 7.933463 2.304484 7.741480 7.201526 18 C 5.085496 7.221859 1.375628 6.838481 6.376000 19 C 8.031736 10.113084 6.474537 1.142307 8.816872 20 C 5.439185 7.670502 2.454106 5.371761 6.631151 21 C 6.310007 8.574882 3.722463 4.812150 7.464578 22 C 7.025360 9.267150 4.866107 3.489652 8.055663 23 C 6.976499 9.140432 5.077237 2.571888 7.892014 24 C 6.192289 8.290243 4.238452 3.493602 7.099546 25 C 5.374809 7.516579 2.857990 4.816098 6.429473 26 C 4.016270 4.260463 4.406641 11.267880 4.595506 27 C 4.357424 4.244782 5.177730 11.435581 4.643734 28 C 5.441294 4.805610 6.533562 12.749939 5.489856 29 C 6.146490 5.339074 7.199846 13.836441 6.209818 30 C 5.910160 5.347319 6.670912 13.707103 6.173205 31 C 4.915552 4.834046 5.336024 12.487200 5.420668 32 H 2.098681 2.148339 6.199813 9.293394 1.081124 33 H 3.233189 2.146560 6.076565 12.073850 3.142765 34 H 3.104379 4.808192 1.935340 8.086066 4.178322 35 H 5.074728 6.119647 3.319292 10.910936 6.123180 36 H 6.741337 8.826438 3.347087 7.697960 8.049969 37 H 6.661288 8.905218 4.061200 5.619694 7.855456 38 H 7.840036 10.071203 5.827797 3.467890 8.841500 39 H 6.483459 8.434781 4.882532 3.475629 7.252407 40 H 5.011891 7.019085 2.507479 5.635577 6.031998 41 H 4.118433 4.243189 4.925947 10.627185 4.388173 42 H 7.089050 6.052811 8.277034 14.837387 7.027550 43 H 6.715217 6.067526 7.428600 14.618085 6.970045 44 H 3.253345 3.987946 4.074818 10.890769 4.125889 45 H 2.493308 4.192290 2.733626 9.133759 3.735459 46 H 5.545708 6.777739 2.967619 9.574450 6.506024 47 H 6.584237 7.818546 3.476236 10.519026 7.647126 48 H 6.031766 6.808192 4.164534 11.264640 6.877793 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304338 1.554895 0.000000 14 C 4.747880 2.550086 1.563674 0.000000 15 C 5.799573 3.915471 2.550953 1.532829 0.000000 16 C 5.398353 2.952351 2.506600 1.501453 2.481907 17 C 7.139091 4.728136 4.784786 3.914221 4.696587 18 C 6.566676 4.325406 4.233749 3.664186 4.351770 19 C 10.172391 8.884489 8.870085 8.897660 9.236770 20 C 7.241826 5.291759 5.235237 4.919386 5.470702 21 C 8.211984 6.309939 6.467433 6.131279 6.771249 22 C 9.070126 7.388225 7.530852 7.326311 7.878708 23 C 9.065812 7.595729 7.571483 7.521738 7.911164 24 C 8.192208 6.772309 6.550367 6.575148 6.836114 25 C 7.237850 5.581412 5.300318 5.214960 5.528690 26 C 3.193605 2.500477 1.520110 2.535456 3.005858 27 C 3.504689 3.548950 2.527364 3.635065 3.696567 28 C 4.155641 4.682022 3.803577 4.789785 4.712556 29 C 4.520680 5.038429 4.344050 5.138092 5.153766 30 C 4.277770 4.361728 3.843298 4.427379 4.681289 31 C 3.628641 3.091645 2.556920 3.118290 3.634324 32 H 3.125428 4.440465 5.149649 6.561146 7.512905 33 H 1.080963 2.858919 3.494981 4.821211 5.814727 34 H 4.215372 2.625392 1.921698 2.517313 3.105182 35 H 4.912353 2.757096 2.171644 1.093874 2.160374 36 H 8.062395 5.683217 5.844081 4.953120 5.701955 37 H 8.457552 6.446044 6.750963 6.296657 7.059353 38 H 9.902007 8.241351 8.489898 8.261354 8.866737 39 H 8.443182 7.246849 6.902425 7.053425 7.170526 40 H 6.703248 5.116508 4.594406 4.584702 4.737043 41 H 3.752015 3.784616 2.716785 3.878021 3.845967 42 H 5.345984 6.082734 5.428257 6.193057 6.127604 43 H 4.971100 5.045121 4.692785 5.099410 5.394513 44 H 2.759534 1.091479 2.191819 2.837856 4.246169 45 H 3.315851 1.091667 2.183751 2.738497 4.175249 46 H 5.931166 4.199202 2.760609 2.162462 1.092016 47 H 6.775561 4.719226 3.508383 2.175905 1.093365 48 H 5.770921 4.236035 2.811611 2.171037 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227108 1.371370 0.000000 19 C 7.728605 6.612916 5.696195 0.000000 20 C 3.589427 2.535822 1.466872 4.229466 0.000000 21 C 4.716522 3.035388 2.501060 3.718272 1.402035 22 C 5.971072 4.412303 3.772001 2.451972 2.423551 23 C 6.315810 5.208193 4.266633 1.429584 2.799887 24 C 5.529600 4.940104 3.758693 2.453704 2.423148 25 C 4.145922 3.757922 2.480751 3.720566 1.401788 26 C 3.850917 6.217985 5.724490 10.232213 6.719713 27 C 4.874120 7.224370 6.535210 10.465593 7.335689 28 C 6.135528 8.524604 7.894686 11.801690 8.721220 29 C 6.577697 8.974623 8.533146 12.848730 9.512170 30 C 5.862124 8.191401 7.934855 12.667985 9.052303 31 C 4.509229 6.818462 6.572891 11.426485 7.716858 32 H 6.665924 7.779322 6.864889 8.557512 6.900186 33 H 5.689260 7.582805 7.137519 11.107045 7.961154 34 H 2.466696 4.185783 3.161833 7.043429 3.747517 35 H 2.120455 4.265933 4.329914 9.786704 5.693289 36 H 3.493628 1.080803 2.212800 6.608945 2.938418 37 H 4.822452 2.750722 2.726286 4.586711 2.160777 38 H 6.863909 5.083347 4.650504 2.668519 3.409660 39 H 6.173801 5.880174 4.630989 2.672008 3.408930 40 H 3.759278 4.019997 2.676279 4.598500 2.149755 41 H 4.895964 7.126428 6.260888 9.699906 6.873120 42 H 7.646521 10.046678 9.613931 13.866130 10.585827 43 H 6.503826 8.747269 8.633250 13.561043 9.826321 44 H 3.391088 5.109869 4.976222 9.817605 6.080784 45 H 2.538314 3.850398 3.471713 8.059892 4.409535 46 H 2.756679 4.809707 4.181095 8.531275 5.063175 47 H 2.706598 4.538078 4.424844 9.431441 5.598660 48 H 3.435137 5.729626 5.403076 10.201654 6.510839 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789169 2.426601 1.401389 0.000000 25 C 2.415687 2.790513 2.412787 1.386545 0.000000 26 C 7.976314 9.012871 8.974717 7.878925 6.675677 27 C 8.647735 9.547490 9.309387 8.103443 7.030138 28 C 10.034154 10.932827 10.671200 9.445630 8.398158 29 C 10.788839 11.788602 11.654821 10.483848 9.353309 30 C 10.265944 11.368064 11.397414 10.318741 9.096588 31 C 8.907895 10.035822 10.125920 9.097057 7.840973 32 H 7.634438 8.049443 7.780003 7.049240 6.580237 33 H 8.967217 9.908434 9.952436 9.052870 8.018486 34 H 5.060464 5.945193 5.793952 4.688438 3.509108 35 H 6.794779 8.062193 8.387476 7.527481 6.153741 36 H 2.941332 4.260818 5.276384 5.281925 4.282976 37 H 1.085932 2.137020 3.392472 3.874773 3.403108 38 H 2.151529 1.085299 2.155802 3.407505 3.875738 39 H 3.874454 3.407826 2.155227 1.085321 2.151488 40 H 3.396139 3.875248 3.398753 2.147598 1.084781 41 H 8.201623 8.985213 8.615202 7.358500 6.388579 42 H 11.868025 12.855641 12.693196 11.502966 10.395432 43 H 10.993547 12.148515 12.261594 11.228776 9.973245 44 H 7.021615 8.176091 8.501811 7.742987 6.516037 45 H 5.322174 6.427438 6.749566 6.054710 4.869512 46 H 6.428703 7.406513 7.268861 6.098332 4.871431 47 H 6.816178 7.962435 8.091810 7.103697 5.793252 48 H 7.825573 8.918242 8.900097 7.773818 6.497095 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729632 2.396938 1.386205 32 H 5.572294 5.487728 6.306620 7.116555 7.182588 33 H 2.989016 3.376244 3.750253 3.806627 3.456118 34 H 3.193792 3.607869 4.995323 5.875791 5.633268 35 H 2.757358 4.045355 5.007703 5.056903 4.096161 36 H 7.271993 8.299592 9.595182 10.015032 9.187191 37 H 8.269568 9.082212 10.454341 11.093762 10.446167 38 H 9.986208 10.563638 11.949305 12.775809 12.311138 39 H 8.112872 8.152565 9.440791 10.572401 10.549147 40 H 5.869167 6.112406 7.459167 8.461590 8.293447 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909118 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167077 1.085048 44 H 2.711084 3.937521 4.861473 4.910402 3.989904 45 H 3.451612 4.468995 5.684997 6.099166 5.399157 46 H 3.329251 3.690860 4.799248 5.505185 5.269586 47 H 4.014997 4.757576 5.695175 6.020119 5.451439 48 H 2.668033 3.212765 3.980944 4.301956 3.906049 31 32 33 34 35 31 C 0.000000 32 H 6.463558 0.000000 33 H 3.022474 4.157390 0.000000 34 H 4.431295 4.801181 4.800510 0.000000 35 H 2.815110 7.095001 4.787390 3.515807 0.000000 36 H 7.816470 8.574250 8.517082 5.222898 5.213497 37 H 9.065791 8.093743 9.153713 5.585324 6.806962 38 H 10.965061 8.788696 10.748594 6.965151 8.935730 39 H 9.404450 7.112863 9.320775 4.985549 8.067344 40 H 7.094781 6.258668 7.434365 2.744940 5.604922 41 H 3.370409 5.086500 3.913618 3.164207 4.529175 42 H 3.392302 7.889746 4.568804 6.930101 6.067551 43 H 2.136292 7.999036 4.032720 6.554422 4.565101 44 H 2.767159 5.160337 2.733675 3.624746 2.602213 45 H 4.082673 4.580602 3.813306 2.537867 3.037164 46 H 4.264654 7.234477 6.099928 2.667004 3.062577 47 H 4.444970 8.479344 6.765004 3.925800 2.525930 48 H 3.092668 7.761896 5.617885 3.760441 2.483219 36 37 38 39 40 36 H 0.000000 37 H 2.331773 0.000000 38 H 4.731434 2.467777 0.000000 39 H 6.295724 4.959999 4.299970 0.000000 40 H 4.746183 4.296831 4.960493 2.483302 0.000000 41 H 8.201562 8.747905 10.022314 7.305741 5.429493 42 H 11.083511 12.178326 13.846939 11.550127 9.484460 43 H 9.693812 11.089636 13.060342 11.511702 9.210882 44 H 5.998851 7.017430 8.976210 8.271015 6.090203 45 H 4.751345 5.401568 7.237416 6.647055 4.583448 46 H 5.825828 6.875024 8.439913 6.317301 3.971989 47 H 5.437645 7.020564 8.906514 7.507651 5.105654 48 H 6.734465 8.116834 9.916792 8.029833 5.640931 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423577 5.905191 4.471858 0.000000 45 H 4.544650 7.153970 6.047112 1.775765 0.000000 46 H 3.529111 6.471957 6.104886 4.763967 4.384909 47 H 4.924891 6.946752 6.033102 4.946516 4.831981 48 H 3.566283 5.209640 4.607678 4.432792 4.734076 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772239 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344486 0.0740632 0.0661400 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9172060286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8628588527 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000544 0.000221 -0.000334 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156630 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003762 0.000002133 -0.000029699 2 9 0.000001887 0.000000387 -0.000004560 3 9 0.000007211 -0.000000289 -0.000003897 4 8 0.000000732 0.000001522 -0.000014444 5 7 0.000001396 0.000008155 0.000005230 6 7 -0.000000190 0.000001557 -0.000005811 7 7 0.000005800 0.000003711 0.000000855 8 7 -0.000005804 0.000011803 0.000003902 9 7 0.035476836 -0.020830081 0.031756042 10 6 -0.000003185 0.000000913 -0.000001085 11 6 -0.000003406 -0.000004780 0.000003165 12 6 -0.000006255 -0.000007106 0.000001763 13 6 -0.000001370 -0.000013379 0.000000859 14 6 0.000000953 -0.000009040 -0.000002100 15 6 -0.000003197 0.000003755 -0.000003096 16 6 -0.000022980 0.000010765 0.000000664 17 6 0.000029586 -0.000003493 -0.000004058 18 6 -0.000042421 0.000005433 -0.000008096 19 6 -0.034520583 0.020272801 -0.030901746 20 6 0.000093150 -0.000048045 0.000084130 21 6 -0.000080561 0.000049384 -0.000153084 22 6 0.000460683 -0.000214370 -0.000206696 23 6 -0.001132499 0.000664135 -0.001017486 24 6 -0.000086907 -0.000007790 0.000546460 25 6 -0.000142775 0.000081402 -0.000051810 26 6 0.000007980 0.000009867 0.000006238 27 6 -0.000003239 -0.000003483 -0.000003166 28 6 -0.000005994 0.000002311 0.000004200 29 6 0.000001905 -0.000000597 -0.000000692 30 6 -0.000000560 0.000000050 0.000000010 31 6 -0.000001160 0.000001088 0.000001676 32 1 -0.000001076 0.000001305 0.000001244 33 1 -0.000001405 0.000001041 0.000001593 34 1 -0.000004072 -0.000002131 0.000016141 35 1 0.000004188 0.000003815 0.000000856 36 1 0.000003153 -0.000001295 -0.000003864 37 1 -0.000014011 0.000005931 -0.000014341 38 1 -0.000011395 0.000001964 0.000018161 39 1 0.000014743 -0.000003971 -0.000013678 40 1 -0.000014973 0.000006028 -0.000006592 41 1 0.000000335 0.000001270 0.000002095 42 1 0.000000954 0.000000750 0.000000057 43 1 0.000000312 0.000000025 -0.000000292 44 1 -0.000000440 -0.000001174 -0.000001219 45 1 -0.000001456 -0.000000903 -0.000001259 46 1 0.000000616 -0.000000676 0.000001218 47 1 0.000000949 0.000000901 0.000000001 48 1 0.000002304 -0.000001602 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035476836 RMS 0.006044955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970731 RMS 0.003224521 Search for a local minimum. Step number 136 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313767 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46127 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95492 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83733 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86065 -0.00001 0.00000 -0.00001 -0.00001 1.86065 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93036 0.00000 0.00000 0.00000 0.00000 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 -0.00001 0.00000 -0.00001 -0.00001 1.91479 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91562 0.00001 0.00000 0.00001 0.00001 1.91563 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11212 -0.00001 0.00000 -0.00001 -0.00001 2.11211 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07671 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08016 0.00003 0.00000 0.00003 0.00003 2.08019 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09779 0.00003 0.00000 0.00003 0.00003 2.09782 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14474 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13995 -0.00000 0.00000 -0.00000 -0.00000 -3.13996 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10430 -0.00000 0.00000 -0.00000 -0.00000 -3.10430 D5 1.19087 -0.00000 0.00000 -0.00000 -0.00000 1.19087 D6 -0.92719 -0.00000 0.00000 -0.00000 -0.00000 -0.92719 D7 -3.03070 -0.00000 0.00000 -0.00000 -0.00000 -3.03071 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04824 -0.00000 0.00000 -0.00000 -0.00000 3.04824 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03841 0.00000 0.00000 0.00000 0.00000 -3.03841 D13 0.10608 0.00000 0.00000 0.00000 0.00000 0.10608 D14 -1.58800 0.00000 0.00000 0.00000 0.00000 -1.58800 D15 2.55498 0.00000 0.00000 0.00000 0.00000 2.55499 D16 0.50273 0.00000 0.00000 0.00000 0.00000 0.50273 D17 1.42451 0.00000 0.00000 0.00000 0.00000 1.42451 D18 -0.71569 0.00000 0.00000 0.00000 0.00000 -0.71569 D19 -2.76795 0.00000 0.00000 0.00000 0.00000 -2.76794 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13199 0.00000 0.00000 0.00000 0.00000 3.13200 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D30 0.88142 0.00001 0.00000 0.00000 0.00000 0.88143 D31 3.00786 0.00000 0.00000 0.00000 0.00000 3.00787 D32 -1.16134 0.00000 0.00000 0.00000 0.00000 -1.16133 D33 3.01135 0.00000 0.00000 0.00000 0.00000 3.01136 D34 -1.14539 -0.00000 0.00000 -0.00000 -0.00000 -1.14539 D35 0.96859 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17269 0.00000 0.00000 0.00000 0.00000 -1.17269 D37 0.95375 -0.00000 0.00000 -0.00000 -0.00000 0.95375 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04244 0.00000 0.00000 0.00000 0.00000 1.04244 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05256 0.00000 0.00000 0.00000 0.00000 -1.05256 D48 -0.04924 0.00000 0.00000 0.00000 0.00000 -0.04924 D49 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D50 2.02691 0.00000 0.00000 0.00000 0.00000 2.02691 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06780 D52 -2.15183 0.00000 0.00000 0.00000 0.00000 -2.15183 D53 1.03665 0.00000 0.00000 0.00000 0.00000 1.03665 D54 0.99803 -0.00000 0.00000 -0.00000 -0.00000 0.99803 D55 3.09727 -0.00000 0.00000 -0.00000 -0.00000 3.09727 D56 -1.08696 -0.00000 0.00000 -0.00000 -0.00000 -1.08697 D57 -1.12087 0.00001 0.00000 0.00001 0.00001 -1.12087 D58 0.97837 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07732 0.00000 0.00000 0.00000 0.00000 3.07732 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33543 0.00001 0.00000 0.00001 0.00001 2.33544 D64 -0.80343 0.00001 0.00000 0.00001 0.00001 -0.80342 D65 -1.81608 0.00001 0.00000 0.00001 0.00001 -1.81607 D66 1.32824 0.00001 0.00000 0.00001 0.00001 1.32825 D67 0.27288 0.00001 0.00000 0.00001 0.00001 0.27289 D68 -2.86599 0.00001 0.00000 0.00001 0.00001 -2.86598 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.09565 0.00000 0.00000 0.00000 0.00000 3.09565 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84597 0.00000 0.00000 0.00000 0.00000 2.84597 D74 -0.29509 0.00000 0.00000 0.00000 0.00000 -0.29509 D75 -0.31050 0.00001 0.00000 0.00001 0.00001 -0.31049 D76 2.83162 0.00001 0.00000 0.00001 0.00001 2.83163 D77 3.12845 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03715 0.00000 0.00000 0.00000 0.00000 -0.03714 D79 -0.01367 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10392 0.00000 0.00000 0.00000 0.00000 3.10392 D81 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D82 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 0.00000 0.00000 0.00000 0.00000 -3.11074 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13544 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09785 -0.00000 0.00000 -0.00000 -0.00000 -3.09785 D102 0.02899 -0.00000 0.00000 -0.00000 -0.00000 0.02898 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03505 0.00000 0.00000 0.00000 0.00000 -0.03505 D106 3.09496 0.00000 0.00000 0.00000 0.00000 3.09496 D107 -3.13104 -0.00000 0.00000 -0.00000 -0.00000 -3.13104 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00102 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00226 D111 0.01476 -0.00000 0.00000 -0.00000 -0.00000 0.01476 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13162 0.00000 0.00000 0.00000 0.00000 3.13162 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00988 0.00000 0.00000 0.00000 0.00000 -0.00988 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.978647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997693 7.963481 6.676875 2 9 0 -2.064029 10.763594 2.811604 3 9 0 2.429388 9.544333 0.020051 4 8 0 1.047302 8.400119 4.456580 5 7 0 1.087879 11.117130 5.117290 6 7 0 2.050312 10.816381 6.012965 7 7 0 2.794273 12.357688 4.529039 8 7 0 -0.522642 7.364771 6.468687 9 7 0 3.816161 4.329860 11.958274 10 6 0 3.047269 11.588334 5.618970 11 6 0 1.552632 12.026471 4.237232 12 6 0 -0.156966 10.396926 5.118723 13 6 0 -0.093879 9.162231 4.175725 14 6 0 -1.385972 8.298973 4.349924 15 6 0 -1.353367 7.072695 3.430825 16 6 0 -1.511631 7.858383 5.779766 17 6 0 -2.202735 7.296992 8.044519 18 6 0 -0.885154 7.047782 7.757276 19 6 0 3.018461 4.798418 11.244031 20 6 0 0.116001 6.480733 8.667195 21 6 0 -0.085183 6.466636 10.054574 22 6 0 0.861333 5.914053 10.902564 23 6 0 2.039117 5.369187 10.371761 24 6 0 2.255483 5.389138 8.987523 25 6 0 1.300415 5.940799 8.147151 26 6 0 0.035784 9.647494 2.740997 27 6 0 1.180887 9.353027 2.001760 28 6 0 1.318192 9.841798 0.709973 29 6 0 0.344874 10.630020 0.110766 30 6 0 -0.802655 10.931459 0.838292 31 6 0 -0.936734 10.439549 2.127327 32 1 0 3.992352 11.601121 6.143835 33 1 0 0.957029 12.408699 3.420140 34 1 0 0.910657 8.008538 5.338835 35 1 0 -2.250692 8.920499 4.099877 36 1 0 -2.740908 7.101997 8.961294 37 1 0 -0.980392 6.911778 10.478491 38 1 0 0.704556 5.908165 11.976473 39 1 0 3.170558 4.969792 8.581654 40 1 0 1.459902 5.953875 7.074235 41 1 0 1.963775 8.753458 2.449503 42 1 0 0.489481 10.996668 -0.899759 43 1 0 -1.595935 11.542869 0.420903 44 1 0 -0.967146 11.065671 4.822554 45 1 0 -0.325582 10.072245 6.147258 46 1 0 -0.459905 6.479586 3.636853 47 1 0 -2.236515 6.447268 3.586826 48 1 0 -1.327717 7.382332 2.382744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863403 0.000000 3 F 8.733018 5.428643 0.000000 4 O 4.634905 4.239379 4.785622 0.000000 5 N 5.391633 3.921186 5.500471 2.796485 0.000000 6 N 5.836281 5.213377 6.138144 3.044123 1.348689 7 N 7.580840 5.393868 5.327202 4.326605 2.190161 8 N 2.554931 5.225144 7.419561 2.754132 4.301192 9 N 9.355478 12.634522 13.100955 8.972681 10.015469 10 C 7.127432 5.889555 5.992295 3.939001 2.076758 11 C 6.570023 4.087482 4.971351 3.667955 1.348109 12 C 4.052064 3.015648 5.780363 2.424032 1.438170 13 C 4.015581 2.882132 4.876731 1.400709 2.470774 14 C 2.850421 2.983379 5.903871 2.437710 3.827636 15 C 3.746218 3.809359 5.661414 2.928726 5.016104 16 C 1.739032 4.189915 7.179720 2.931286 4.220871 17 C 1.716570 6.278532 9.534106 4.965172 5.830117 18 C 2.543342 6.297355 8.779727 4.056821 5.236600 19 C 8.189667 11.511770 12.200345 7.932667 9.010561 20 C 3.981834 7.575181 9.460998 4.720238 5.919674 21 C 4.704478 8.651029 10.792911 6.029794 6.883309 22 C 6.078542 9.876205 11.578722 6.911282 7.784133 23 C 6.764022 10.153394 11.168798 6.720090 7.845582 24 C 6.289848 9.256616 9.884910 5.572716 7.010841 25 C 4.972593 7.940208 8.961573 4.442143 6.001636 26 C 5.246810 2.379050 3.625401 2.349965 2.985548 27 C 6.422466 3.629742 2.350005 2.636668 3.581513 28 C 7.599925 4.087295 1.341355 4.023541 4.593905 29 C 7.835622 3.621489 2.352051 4.934770 5.084743 30 C 6.907687 2.348022 3.611058 4.787695 4.681711 31 C 5.574662 1.357953 4.070970 3.677103 3.673969 32 H 7.897929 6.963114 6.646349 4.665465 3.118334 33 H 6.782781 3.493347 4.683272 4.141384 2.136724 34 H 4.131293 4.777656 5.740616 0.974876 3.121511 35 H 2.848652 2.256433 6.239976 3.357796 4.123878 36 H 2.454926 7.189169 10.613331 6.027280 6.749612 37 H 4.430335 8.648232 11.310876 6.526111 7.120759 38 H 6.783562 10.734760 12.615577 7.929446 8.621406 39 H 7.116016 9.708889 9.735338 5.769888 7.357251 40 H 4.905768 7.329496 7.974509 3.606448 5.534187 41 H 6.565890 4.516079 2.597020 2.234531 3.670317 42 H 8.875021 4.510982 2.592020 5.978595 6.047931 43 H 7.342624 2.557701 4.511990 5.757626 5.425879 44 H 4.145505 2.310481 6.075767 3.361116 2.076690 45 H 3.444932 3.824494 6.738785 2.745762 2.037275 46 H 4.228953 4.648330 5.551751 2.575281 5.108242 47 H 3.525152 4.388781 6.639604 3.918361 5.933087 48 H 4.643933 3.486977 4.936841 3.313216 5.221260 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329132 6.300269 0.000000 9 N 8.974401 10.985619 7.627021 0.000000 10 C 1.321010 1.357889 5.595067 9.667648 0.000000 11 C 2.205726 1.317774 5.569345 11.134445 2.082090 12 C 2.418199 3.591953 3.339175 9.968675 3.454970 13 C 3.272494 4.321713 2.944890 9.960335 4.223238 14 C 4.572866 5.829212 2.471281 10.035090 5.664274 15 C 5.680463 6.807360 3.162913 10.342366 6.674172 16 C 4.635900 6.352077 1.302445 8.888745 5.892534 17 C 5.882323 7.933432 2.304463 7.768427 7.201489 18 C 5.085462 7.221829 1.375630 6.865701 6.375964 19 C 8.032262 10.113553 6.475298 1.168766 8.817318 20 C 5.439149 7.670468 2.454144 5.398948 6.631108 21 C 6.309931 8.574807 3.722446 4.838426 7.464492 22 C 7.025288 9.267066 4.866130 3.514997 8.055566 23 C 6.976471 9.140395 5.077297 2.599059 7.891970 24 C 6.192339 8.290301 4.238589 3.518969 7.099586 25 C 5.374793 7.516570 2.858054 4.842392 6.429452 26 C 4.016266 4.260458 4.406624 11.292771 4.595500 27 C 4.357415 4.244777 5.177703 11.459016 4.643725 28 C 5.441281 4.805599 6.533538 12.772845 5.489840 29 C 6.146479 5.339057 7.199833 13.860205 6.209799 30 C 5.910152 5.347301 6.670909 13.732027 6.173190 31 C 4.915549 4.834034 5.336023 12.512626 5.420660 32 H 2.098681 2.148337 6.199787 9.311820 1.081124 33 H 3.233185 2.146561 6.076535 12.097190 3.142762 34 H 3.104392 4.808211 1.935290 8.111201 4.178340 35 H 5.074733 6.119651 3.319294 10.937782 6.123184 36 H 6.741297 8.826404 3.347065 7.724104 8.049928 37 H 6.661233 8.905169 4.061190 5.644730 7.855392 38 H 7.839967 10.071125 5.827814 3.489049 8.841407 39 H 6.483496 8.434827 4.882651 3.496838 7.252434 40 H 5.011870 7.019074 2.507547 5.660673 6.031970 41 H 4.118423 4.243192 4.925908 10.649708 4.388166 42 H 7.089037 6.052792 8.277021 14.860758 7.027529 43 H 6.715211 6.067506 7.428604 14.643401 6.970029 44 H 3.253348 3.987948 4.074801 10.916486 4.125891 45 H 2.493320 4.192301 2.733599 9.159526 3.735471 46 H 5.545709 6.777740 2.967621 9.599589 6.506025 47 H 6.584238 7.818546 3.476248 10.545114 7.647126 48 H 6.031772 6.808197 4.164539 11.290165 6.877798 11 12 13 14 15 11 C 0.000000 12 C 2.520946 0.000000 13 C 3.304339 1.554895 0.000000 14 C 4.747877 2.550082 1.563670 0.000000 15 C 5.799570 3.915467 2.550950 1.532828 0.000000 16 C 5.398340 2.952337 2.506589 1.501452 2.481910 17 C 7.139060 4.728112 4.784763 3.914217 4.696584 18 C 6.566647 4.325389 4.233736 3.664198 4.351784 19 C 10.172936 8.885158 8.870765 8.898406 9.237500 20 C 7.241801 5.291761 5.235244 4.919425 5.470743 21 C 8.211922 6.309910 6.467393 6.131276 6.771237 22 C 9.070071 7.388227 7.530833 7.326343 7.878720 23 C 9.065789 7.595745 7.571506 7.521795 7.911225 24 C 8.192280 6.772405 6.550506 6.575307 6.836304 25 C 7.237850 5.581434 5.300368 5.215035 5.528786 26 C 3.193599 2.500476 1.520111 2.535458 3.005860 27 C 3.504687 3.548948 2.527361 3.635061 3.696564 28 C 4.155637 4.682023 3.803577 4.789787 4.712557 29 C 4.520673 5.038433 4.344054 5.138100 5.153773 30 C 4.277759 4.361734 3.843305 4.427392 4.681300 31 C 3.628631 3.091651 2.556928 3.118304 3.634335 32 H 3.125426 4.440470 5.149653 6.561149 7.512907 33 H 1.080963 2.858916 3.494978 4.821203 5.814721 34 H 4.215382 2.625389 1.921699 2.517301 3.105175 35 H 4.912352 2.757095 2.171642 1.093874 2.160371 36 H 8.062362 5.683192 5.844057 4.953114 5.701949 37 H 8.457518 6.446038 6.750948 6.296677 7.059363 38 H 9.901957 8.241355 8.489883 8.261388 8.866751 39 H 8.443246 7.246937 6.902558 7.053578 7.170714 40 H 6.703253 5.116541 4.594468 4.584796 4.737159 41 H 3.752017 3.784609 2.716777 3.878010 3.845957 42 H 5.345977 6.082739 5.428261 6.193065 6.127611 43 H 4.971088 5.045129 4.692792 5.099427 5.394527 44 H 2.759532 1.091479 2.191818 2.837854 4.246167 45 H 3.315854 1.091666 2.183748 2.738491 4.175243 46 H 5.931163 4.199198 2.760605 2.162461 1.092016 47 H 6.775557 4.719220 3.508378 2.175903 1.093365 48 H 5.770924 4.236037 2.811614 2.171041 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227126 1.371362 0.000000 19 C 7.729379 6.613670 5.696956 0.000000 20 C 3.589477 2.535851 1.466904 4.230194 0.000000 21 C 4.716534 3.035431 2.501053 3.718919 1.401961 22 C 5.971133 4.412420 3.772054 2.452436 2.423535 23 C 6.315878 5.208243 4.266682 1.430296 2.799903 24 C 5.529740 4.940129 3.758751 2.454162 2.423133 25 C 4.145990 3.757905 2.480751 3.721207 1.401717 26 C 3.850913 6.217971 5.724481 10.232863 6.719719 27 C 4.874110 7.224341 6.535185 10.466170 7.335671 28 C 6.135523 8.524584 7.894665 11.802244 8.721204 29 C 6.577701 8.974621 8.533142 12.849328 9.512173 30 C 5.862134 8.191415 7.934866 12.668643 9.052326 31 C 4.509239 6.818473 6.572904 11.427170 7.716887 32 H 6.665918 7.779282 6.864849 8.557875 6.900132 33 H 5.689244 7.582779 7.137494 11.107616 7.961136 34 H 2.466667 4.185718 3.161779 7.044078 3.747485 35 H 2.120456 4.265944 4.329935 9.787465 5.693337 36 H 3.493617 1.080801 2.212786 6.609667 2.938434 37 H 4.822478 2.750770 2.726276 4.587283 2.160711 38 H 6.863965 5.083448 4.650541 2.668739 3.409627 39 H 6.173931 5.880192 4.631031 2.672219 3.408897 40 H 3.759362 4.019990 2.676278 4.599063 2.149690 41 H 4.895943 7.126381 6.260846 9.700435 6.873081 42 H 7.646525 10.046678 9.613927 13.866711 10.585828 43 H 6.503842 8.747296 8.633272 13.561724 9.826356 44 H 3.391079 5.109861 4.976218 9.818293 6.080800 45 H 2.538296 3.850367 3.471693 8.060581 4.409539 46 H 2.756680 4.809691 4.181097 8.531970 5.063201 47 H 2.706601 4.538083 4.424867 9.432193 5.598714 48 H 3.435143 5.729627 5.403090 10.202366 6.510877 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788963 2.426225 1.401187 0.000000 25 C 2.415502 2.790306 2.412739 1.386619 0.000000 26 C 7.976271 9.012840 8.974732 7.879070 6.675730 27 C 8.647659 9.547406 9.309374 8.103583 7.030179 28 C 10.034080 10.932740 10.671182 9.445768 8.398198 29 C 10.788792 11.788552 11.654820 10.483992 9.353359 30 C 10.265928 11.368059 11.397437 10.318890 9.096648 31 C 8.907885 10.035832 10.125954 9.097208 7.841037 32 H 7.634338 8.049318 7.779941 7.049257 6.580201 33 H 8.967164 9.908393 9.952420 9.052954 8.018496 34 H 5.060371 5.945113 5.793957 4.688575 3.509144 35 H 6.794800 8.062256 8.387539 7.527630 6.153812 36 H 2.941398 4.260972 5.276428 5.281903 4.282932 37 H 1.085936 2.137111 3.392405 3.874572 3.402944 38 H 2.151575 1.085309 2.155610 3.407137 3.875542 39 H 3.874259 3.407458 2.155031 1.085331 2.151531 40 H 3.395973 3.875044 3.398680 2.147685 1.084783 41 H 8.201518 8.985090 8.615169 7.358632 6.388607 42 H 11.867976 12.855585 12.693190 11.503109 10.395480 43 H 10.993550 12.148537 12.261628 11.228927 9.973311 44 H 7.021611 8.176125 8.501837 7.743083 6.516064 45 H 5.322154 6.427461 6.749591 6.054791 4.869526 46 H 6.428665 7.406487 7.268912 6.098531 4.871530 47 H 6.816185 7.962474 8.091887 7.103887 5.793353 48 H 7.825558 8.918245 8.900152 7.774011 6.497190 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572288 5.487717 6.306600 7.116534 7.182570 33 H 2.989009 3.376246 3.750257 3.806624 3.456105 34 H 3.193798 3.607873 4.995327 5.875797 5.633276 35 H 2.757363 4.045357 5.007711 5.056919 4.096182 36 H 7.271978 8.299562 9.595161 10.015031 9.187207 37 H 8.269557 9.082169 10.454303 11.093754 10.446189 38 H 9.986183 10.563563 11.949228 12.775770 12.311143 39 H 8.113013 8.152702 9.440925 10.572541 10.549291 40 H 5.869232 6.112453 7.459213 8.461650 8.293521 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167077 1.085048 44 H 2.711083 3.937521 4.861477 4.910411 3.989914 45 H 3.451610 4.468991 5.684996 6.099169 5.399164 46 H 3.329250 3.690853 4.799242 5.505184 5.269591 47 H 4.014999 4.757574 5.695178 6.020131 5.451455 48 H 2.668040 3.212769 3.980951 4.301967 3.906062 31 32 33 34 35 31 C 0.000000 32 H 6.463549 0.000000 33 H 3.022458 4.157388 0.000000 34 H 4.431304 4.801200 4.800517 0.000000 35 H 2.815129 7.095005 4.787385 3.515796 0.000000 36 H 7.816483 8.574205 8.517054 5.222830 5.213506 37 H 9.065816 8.093662 9.153691 5.585250 6.807007 38 H 10.965079 8.788573 10.748559 6.965076 8.935795 39 H 9.404596 7.112864 9.320852 4.985680 8.067489 40 H 7.094859 6.258621 7.434382 2.744981 5.605013 41 H 3.370408 5.086492 3.913625 3.164207 4.529169 42 H 3.392304 7.889720 4.568803 6.930106 6.067569 43 H 2.136292 7.999018 4.032705 6.554431 4.565126 44 H 2.767165 5.160339 2.733667 3.624742 2.602214 45 H 4.082679 4.580614 3.813304 2.537858 3.037160 46 H 4.264661 7.234478 6.099922 2.666998 3.062575 47 H 4.444983 8.479344 6.764996 3.925786 2.525925 48 H 3.092681 7.761901 5.617883 3.760442 2.483220 36 37 38 39 40 36 H 0.000000 37 H 2.331842 0.000000 38 H 4.731571 2.467841 0.000000 39 H 6.295702 4.959807 4.299594 0.000000 40 H 4.746155 4.296693 4.960300 2.483360 0.000000 41 H 8.201512 8.747832 10.022200 7.305870 5.429521 42 H 11.083513 12.178318 13.846894 11.550265 9.484517 43 H 9.693843 11.089679 13.060373 11.511849 9.210962 44 H 5.998842 7.017452 8.976247 8.271105 6.090245 45 H 4.751312 5.401565 7.237437 6.647128 4.583471 46 H 5.825809 6.875006 8.439891 6.317500 3.972106 47 H 5.437646 7.020589 8.906554 7.507842 5.105777 48 H 6.734465 8.116845 9.916801 8.030026 5.641046 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423573 5.905201 4.471871 0.000000 45 H 4.544640 7.153974 6.047121 1.775765 0.000000 46 H 3.529096 6.471956 6.104894 4.763964 4.384903 47 H 4.924881 6.946765 6.033122 4.946511 4.831970 48 H 3.566281 5.209651 4.607692 4.432795 4.734075 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343020 0.0740092 0.0660872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0309881394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9766219143 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000243 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245587 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002523 -0.000013611 0.000003395 2 9 -0.000000969 -0.000001496 0.000000405 3 9 -0.000000659 0.000001376 0.000001828 4 8 -0.000003852 -0.000008800 -0.000000242 5 7 -0.000005639 0.000005610 0.000004190 6 7 0.000000954 -0.000003213 -0.000000900 7 7 -0.000002717 -0.000000378 0.000000549 8 7 0.000002016 -0.000001046 -0.000000471 9 7 -0.009855871 0.005788332 -0.008822418 10 6 -0.000000314 0.000000444 0.000001245 11 6 0.000000324 0.000000834 -0.000001028 12 6 0.000000012 -0.000003199 -0.000000085 13 6 0.000003247 -0.000003964 -0.000001484 14 6 -0.000000621 -0.000005464 -0.000004686 15 6 -0.000005049 -0.000001874 0.000000051 16 6 0.000008851 0.000002271 0.000001177 17 6 -0.000005733 0.000008837 0.000003063 18 6 0.000010838 -0.000007481 -0.000000242 19 6 0.009589607 -0.005631698 0.008586368 20 6 -0.000025753 0.000015190 -0.000023063 21 6 0.000017779 -0.000022783 0.000041144 22 6 -0.000128270 0.000060625 0.000057474 23 6 0.000314242 -0.000184810 0.000282951 24 6 0.000024172 0.000002355 -0.000151489 25 6 0.000044588 -0.000012381 0.000015434 26 6 0.000004710 0.000009282 0.000002981 27 6 -0.000001909 -0.000005396 -0.000001559 28 6 0.000002705 0.000000298 -0.000000677 29 6 -0.000000002 0.000000006 0.000000103 30 6 0.000000498 -0.000000415 -0.000000312 31 6 0.000001458 0.000000863 -0.000000148 32 1 -0.000001310 0.000001275 0.000001326 33 1 -0.000001242 0.000001675 0.000001354 34 1 0.000005001 0.000008602 -0.000000445 35 1 0.000003642 0.000005234 0.000001017 36 1 -0.000001490 0.000000106 0.000000121 37 1 0.000002094 -0.000004595 0.000003579 38 1 0.000001687 -0.000001736 -0.000005250 39 1 -0.000003507 0.000002333 0.000004359 40 1 0.000004154 -0.000003000 0.000001933 41 1 0.000001355 0.000001653 0.000000426 42 1 0.000000945 0.000000692 0.000000371 43 1 0.000000493 -0.000000031 -0.000000142 44 1 -0.000001153 -0.000001559 -0.000001634 45 1 -0.000000271 0.000002084 0.000000963 46 1 0.000000774 -0.000000535 -0.000000000 47 1 0.000000680 -0.000000544 -0.000001912 48 1 0.000002025 0.000000033 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855871 RMS 0.001679426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438646 RMS 0.000895847 Search for a local minimum. Step number 137 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313873 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46127 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86065 0.00000 0.00000 0.00000 0.00000 1.86065 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26120 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 0.00000 0.00000 0.00001 0.00001 1.91480 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91563 -0.00000 0.00000 -0.00001 -0.00001 1.91562 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11212 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09782 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14474 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.13996 -0.00000 0.00000 -0.00001 -0.00001 -3.13996 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10430 -0.00000 0.00000 -0.00000 -0.00000 -3.10431 D5 1.19087 -0.00001 0.00000 -0.00002 -0.00002 1.19085 D6 -0.92719 -0.00001 0.00000 -0.00002 -0.00002 -0.92721 D7 -3.03071 -0.00000 0.00000 -0.00001 -0.00001 -3.03072 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04824 -0.00000 0.00000 -0.00000 -0.00000 3.04823 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03841 0.00000 0.00000 0.00001 0.00001 -3.03840 D13 0.10608 0.00000 0.00000 0.00001 0.00001 0.10609 D14 -1.58800 0.00000 0.00000 0.00001 0.00001 -1.58799 D15 2.55499 0.00000 0.00000 0.00001 0.00001 2.55500 D16 0.50273 0.00000 0.00000 0.00001 0.00001 0.50274 D17 1.42451 0.00000 0.00000 0.00000 0.00000 1.42452 D18 -0.71569 0.00000 0.00000 0.00000 0.00000 -0.71569 D19 -2.76794 0.00000 0.00000 0.00000 0.00000 -2.76794 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D27 3.13200 0.00000 0.00000 0.00001 0.00001 3.13200 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14065 D30 0.88143 -0.00000 0.00000 -0.00000 -0.00000 0.88143 D31 3.00787 0.00000 0.00000 0.00000 0.00000 3.00787 D32 -1.16133 -0.00000 0.00000 -0.00000 -0.00000 -1.16133 D33 3.01136 0.00000 0.00000 0.00000 0.00000 3.01136 D34 -1.14539 0.00000 0.00000 0.00001 0.00001 -1.14538 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17269 0.00000 0.00000 0.00000 0.00000 -1.17269 D37 0.95375 0.00000 0.00000 0.00001 0.00001 0.95376 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 0.00000 0.00000 0.00000 0.00000 1.09912 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04244 0.00000 0.00000 0.00000 0.00000 1.04245 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05256 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04924 0.00000 0.00000 0.00001 0.00001 -0.04923 D49 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D50 2.02691 0.00000 0.00000 0.00001 0.00001 2.02692 D51 -1.06780 0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15183 0.00000 0.00000 0.00001 0.00001 -2.15182 D53 1.03665 0.00000 0.00000 0.00000 0.00000 1.03665 D54 0.99803 0.00000 0.00000 0.00001 0.00001 0.99803 D55 3.09727 0.00000 0.00000 0.00001 0.00001 3.09728 D56 -1.08697 0.00000 0.00000 0.00001 0.00001 -1.08696 D57 -1.12087 -0.00000 0.00000 -0.00000 -0.00000 -1.12087 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97837 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33544 0.00001 0.00000 0.00003 0.00003 2.33547 D64 -0.80342 0.00001 0.00000 0.00002 0.00002 -0.80340 D65 -1.81607 0.00001 0.00000 0.00003 0.00003 -1.81604 D66 1.32825 0.00001 0.00000 0.00002 0.00002 1.32827 D67 0.27289 0.00001 0.00000 0.00003 0.00003 0.27292 D68 -2.86598 0.00001 0.00000 0.00002 0.00002 -2.86596 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D71 3.09565 0.00000 0.00000 0.00000 0.00000 3.09566 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84597 0.00001 0.00000 0.00004 0.00004 2.84601 D74 -0.29509 0.00001 0.00000 0.00004 0.00004 -0.29505 D75 -0.31049 0.00001 0.00000 0.00004 0.00004 -0.31046 D76 2.83163 0.00001 0.00000 0.00004 0.00004 2.83167 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03714 0.00000 0.00000 0.00000 0.00000 -0.03714 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10392 0.00000 0.00000 0.00000 0.00000 3.10393 D81 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D82 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00335 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 -0.00000 0.00000 -0.00000 -0.00000 -3.11075 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13544 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09785 -0.00000 0.00000 -0.00000 -0.00000 -3.09785 D102 0.02898 -0.00000 0.00000 -0.00001 -0.00001 0.02898 D103 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03505 0.00000 0.00000 0.00000 0.00000 -0.03505 D106 3.09496 0.00000 0.00000 0.00001 0.00001 3.09497 D107 -3.13104 -0.00000 0.00000 -0.00000 -0.00000 -3.13104 D108 -0.00102 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00226 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01476 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13162 0.00000 0.00000 0.00000 0.00000 3.13163 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00988 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033018 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.113386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997155 7.962988 6.677475 2 9 0 -2.063942 10.763231 2.812222 3 9 0 2.429260 9.544248 0.020205 4 8 0 1.047679 8.399931 4.456868 5 7 0 1.088148 11.116933 5.117603 6 7 0 2.050682 10.816219 6.013183 7 7 0 2.794417 12.357593 4.529213 8 7 0 -0.522065 7.364473 6.469122 9 7 0 3.798688 4.340729 11.941781 10 6 0 3.047560 11.588233 5.619107 11 6 0 1.552769 12.026315 4.237516 12 6 0 -0.156650 10.396658 5.119141 13 6 0 -0.093575 9.161976 4.176124 14 6 0 -1.385605 8.298639 4.350426 15 6 0 -1.353007 7.072370 3.431313 16 6 0 -1.511128 7.858020 5.780272 17 6 0 -2.202082 7.296546 8.045057 18 6 0 -0.884493 7.047442 7.757722 19 6 0 3.018979 4.798633 11.243754 20 6 0 0.116735 6.480469 8.667555 21 6 0 -0.084447 6.466321 10.055009 22 6 0 0.862056 5.913851 10.902961 23 6 0 2.040029 5.369055 10.371982 24 6 0 2.256387 5.389071 8.987540 25 6 0 1.301221 5.940660 8.147354 26 6 0 0.035928 9.647258 2.741389 27 6 0 1.180974 9.352858 2.002036 28 6 0 1.318120 9.841646 0.710239 29 6 0 0.344697 10.629818 0.111136 30 6 0 -0.802776 10.931187 0.838779 31 6 0 -0.936696 10.439260 2.127824 32 1 0 3.992691 11.601063 6.143883 33 1 0 0.957069 12.408527 3.420486 34 1 0 0.911150 8.008347 5.339131 35 1 0 -2.250381 8.920121 4.100457 36 1 0 -2.740190 7.101499 8.961863 37 1 0 -0.979691 6.911361 10.478947 38 1 0 0.705314 5.907911 11.976866 39 1 0 3.171472 4.969840 8.581600 40 1 0 1.460621 5.953813 7.074428 41 1 0 1.963941 8.753329 2.449694 42 1 0 0.489181 10.996482 -0.899401 43 1 0 -1.596133 11.542556 0.421475 44 1 0 -0.966898 11.065356 4.823053 45 1 0 -0.325152 10.071957 6.147690 46 1 0 -0.459496 6.479308 3.637263 47 1 0 -2.236108 6.446891 3.587377 48 1 0 -1.327458 7.382022 2.383236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863377 0.000000 3 F 8.733019 5.428641 0.000000 4 O 4.634943 4.239368 4.785626 0.000000 5 N 5.391686 3.921168 5.500489 2.796482 0.000000 6 N 5.836341 5.213358 6.138161 3.044106 1.348691 7 N 7.580890 5.393858 5.327232 4.326594 2.190158 8 N 2.554937 5.225118 7.419587 2.754167 4.301203 9 N 9.328299 12.608245 13.079600 8.948134 9.991666 10 C 7.127491 5.889540 5.992318 3.938983 2.076758 11 C 6.570072 4.087474 4.971379 3.667955 1.348110 12 C 4.052113 3.015629 5.780370 2.424032 1.438166 13 C 4.015608 2.882117 4.876730 1.400711 2.470771 14 C 2.850424 2.983359 5.903859 2.437717 3.827637 15 C 3.746197 3.809352 5.661394 2.928733 5.016104 16 C 1.739042 4.189891 7.179722 2.931307 4.220887 17 C 1.716556 6.278500 9.534136 4.965230 5.830177 18 C 2.543324 6.297314 8.779759 4.056864 5.236631 19 C 8.188889 11.511006 12.199864 7.932035 9.009925 20 C 3.981783 7.575113 9.461035 4.720262 5.919680 21 C 4.704425 8.651000 10.793037 6.029903 6.883397 22 C 6.078421 9.876134 11.578873 6.911379 7.784187 23 C 6.763955 10.153310 11.168842 6.720084 7.845552 24 C 6.289766 9.256425 9.884760 5.572544 7.010679 25 C 4.972564 7.940098 8.961521 4.442069 6.001550 26 C 5.246821 2.379048 3.625396 2.349965 2.985549 27 C 6.422479 3.629743 2.350001 2.636672 3.581527 28 C 7.599926 4.087297 1.341351 4.023545 4.593920 29 C 7.835609 3.621492 2.352049 4.934772 5.084753 30 C 6.907668 2.348026 3.611055 4.787693 4.681711 31 C 5.574652 1.357955 4.070966 3.677099 3.673964 32 H 7.897991 6.963098 6.646370 4.665443 3.118334 33 H 6.782823 3.493350 4.683306 4.141394 2.136726 34 H 4.131352 4.777639 5.740612 0.974867 3.121492 35 H 2.848649 2.256406 6.239954 3.357801 4.123875 36 H 2.454917 7.189136 10.613363 6.027342 6.749683 37 H 4.430267 8.648189 11.310982 6.526216 7.120871 38 H 6.783447 10.734692 12.615731 7.929548 8.621483 39 H 7.115939 9.708691 9.735172 5.769699 7.357056 40 H 4.905723 7.329356 7.974431 3.606332 5.534051 41 H 6.565915 4.516079 2.597016 2.234541 3.670337 42 H 8.875004 4.510985 2.592019 5.978597 6.047942 43 H 7.342595 2.557706 4.511988 5.757624 5.425876 44 H 4.145542 2.310461 6.075773 3.361117 2.076688 45 H 3.445001 3.824474 6.738793 2.745763 2.037270 46 H 4.228937 4.648326 5.551746 2.575291 5.108246 47 H 3.525117 4.388770 6.639578 3.918372 5.933090 48 H 4.643910 3.486978 4.936808 3.313212 5.221253 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329140 6.300281 0.000000 9 N 8.951859 10.964709 7.600128 0.000000 10 C 1.321009 1.357890 5.595077 9.647109 0.000000 11 C 2.205730 1.317772 5.569360 11.111620 2.082093 12 C 2.418194 3.591947 3.339179 9.943209 3.454965 13 C 3.272483 4.321705 2.944904 9.934766 4.223227 14 C 4.572860 5.829208 2.471283 10.008528 5.664268 15 C 5.680454 6.807355 3.162921 10.316487 6.674162 16 C 4.635913 6.352089 1.302439 8.861697 5.892546 17 C 5.882399 7.933496 2.304483 7.741483 7.201566 18 C 5.085504 7.221866 1.375628 6.838483 6.376009 19 C 8.031675 10.113029 6.474537 1.142307 8.816809 20 C 5.439170 7.670492 2.454106 5.371762 6.631140 21 C 6.310051 8.574926 3.722468 4.812150 7.464628 22 C 7.025381 9.267173 4.866110 3.489652 8.055691 23 C 6.976449 9.140389 5.077237 2.571888 7.891965 24 C 6.192177 8.290142 4.238448 3.493602 7.099430 25 C 5.374704 7.516489 2.857985 4.816098 6.429371 26 C 4.016260 4.260457 4.406637 11.267867 4.595495 27 C 4.357421 4.244791 5.177729 11.435577 4.643732 28 C 5.441292 4.805622 6.533560 12.749936 5.489856 29 C 6.146486 5.339076 7.199843 13.836433 6.209813 30 C 5.910152 5.347310 6.670907 13.707088 6.173194 31 C 4.915541 4.834033 5.336019 12.487182 5.420654 32 H 2.098681 2.148339 6.199798 9.293316 1.081124 33 H 3.233189 2.146559 6.076553 12.073800 3.142765 34 H 3.104356 4.808181 1.935344 8.086055 4.178303 35 H 5.074727 6.119643 3.319290 10.910932 6.123177 36 H 6.741388 8.826482 3.347087 7.697967 8.050021 37 H 6.661390 8.905317 4.061210 5.619693 7.855566 38 H 7.840090 10.071260 5.827802 3.467890 8.841565 39 H 6.483292 8.434625 4.882525 3.475629 7.252230 40 H 5.011727 7.018941 2.507469 5.635577 6.031834 41 H 4.118433 4.243207 4.925946 10.627185 4.388176 42 H 7.089048 6.052816 8.277031 14.837380 7.027547 43 H 6.715208 6.067513 7.428595 14.618066 6.970032 44 H 3.253348 3.987946 4.074795 10.890717 4.125891 45 H 2.493312 4.192291 2.733599 9.133703 3.735462 46 H 5.545700 6.777740 2.967635 9.574481 6.506017 47 H 6.584233 7.818544 3.476256 10.519066 7.647121 48 H 6.031755 6.808185 4.164545 11.264663 6.877780 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304339 1.554895 0.000000 14 C 4.747880 2.550086 1.563674 0.000000 15 C 5.799575 3.915472 2.550953 1.532829 0.000000 16 C 5.398357 2.952353 2.506601 1.501453 2.481906 17 C 7.139118 4.728157 4.784796 3.914221 4.696575 18 C 6.566679 4.325402 4.233751 3.664188 4.351774 19 C 10.172341 8.884446 8.870070 8.897661 9.236794 20 C 7.241813 5.291740 5.235233 4.919387 5.470714 21 C 8.212018 6.309956 6.467451 6.131286 6.771254 22 C 9.070142 7.388227 7.530862 7.326317 7.878718 23 C 9.065772 7.595691 7.571471 7.521740 7.911185 24 C 8.192120 6.772237 6.550333 6.575144 6.836145 25 C 7.237770 5.581342 5.300282 5.214955 5.528719 26 C 3.193606 2.500478 1.520110 2.535454 3.005858 27 C 3.504708 3.548957 2.527364 3.635057 3.696555 28 C 4.155662 4.682030 3.803577 4.789777 4.712542 29 C 4.520692 5.038435 4.344050 5.138085 5.153757 30 C 4.277769 4.361731 3.843299 4.427376 4.681288 31 C 3.628634 3.091644 2.556920 3.118291 3.634329 32 H 3.125428 4.440465 5.149640 6.561141 7.512895 33 H 1.080963 2.858919 3.494988 4.821213 5.814735 34 H 4.215365 2.625380 1.921696 2.517318 3.105194 35 H 4.912349 2.757097 2.171643 1.093874 2.160374 36 H 8.062429 5.683243 5.844094 4.953119 5.701939 37 H 8.457634 6.446100 6.751003 6.296671 7.059350 38 H 9.902050 8.241372 8.489919 8.261362 8.866742 39 H 8.443051 7.246749 6.902373 7.053417 7.170565 40 H 6.703123 5.116403 4.594344 4.584692 4.737083 41 H 3.752040 3.784624 2.716785 3.878013 3.845951 42 H 5.345998 6.082741 5.428257 6.193050 6.127593 43 H 4.971093 5.045122 4.692785 5.099409 5.394515 44 H 2.759532 1.091479 2.191819 2.837855 4.246170 45 H 3.315851 1.091666 2.183751 2.738500 4.175250 46 H 5.931172 4.199203 2.760611 2.162462 1.092016 47 H 6.775562 4.719226 3.508383 2.175906 1.093365 48 H 5.770921 4.236036 2.811611 2.171038 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227109 1.371370 0.000000 19 C 7.728606 6.612920 5.696197 0.000000 20 C 3.589427 2.535823 1.466872 4.229467 0.000000 21 C 4.716526 3.035385 2.501061 3.718272 1.402035 22 C 5.971075 4.412301 3.772002 2.451972 2.423551 23 C 6.315810 5.208196 4.266634 1.429584 2.799888 24 C 5.529597 4.940110 3.758694 2.453704 2.423149 25 C 4.145920 3.757928 2.480751 3.720566 1.401788 26 C 3.850917 6.217992 5.724492 10.232202 6.719711 27 C 4.874118 7.224375 6.535213 10.465590 7.335691 28 C 6.135524 8.524607 7.894688 11.801688 8.721222 29 C 6.577694 8.974625 8.533147 12.848723 9.512170 30 C 5.862122 8.191405 7.934854 12.667972 9.052299 31 C 4.509230 6.818468 6.572891 11.426470 7.716853 32 H 6.665930 7.779367 6.864901 8.557444 6.900177 33 H 5.689262 7.582826 7.137520 11.107001 7.961141 34 H 2.466705 4.185798 3.161843 7.043420 3.747520 35 H 2.120456 4.265935 4.329915 9.786700 5.693288 36 H 3.493628 1.080803 2.212801 6.608952 2.938421 37 H 4.822461 2.750714 2.726288 4.586710 2.160777 38 H 6.863914 5.083343 4.650505 2.668520 3.409661 39 H 6.173797 5.880181 4.630989 2.672008 3.408930 40 H 3.759273 4.020006 2.676280 4.598499 2.149755 41 H 4.895961 7.126433 6.260893 9.699908 6.873126 42 H 7.646517 10.046679 9.613931 13.866125 10.585827 43 H 6.503825 8.747272 8.633249 13.561027 9.826315 44 H 3.391086 5.109885 4.976213 9.817557 6.080760 45 H 2.538318 3.850426 3.471708 8.059840 4.409509 46 H 2.756676 4.809692 4.181098 8.531305 5.063189 47 H 2.706597 4.538059 4.424850 9.431479 5.598679 48 H 3.435137 5.729616 5.403079 10.201676 6.510849 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789168 2.426601 1.401389 0.000000 25 C 2.415687 2.790512 2.412787 1.386545 0.000000 26 C 7.976332 9.012884 8.974708 7.878896 6.675649 27 C 8.647760 9.547510 9.309386 8.103419 7.030113 28 C 10.034179 10.932848 10.671200 9.445607 8.398134 29 C 10.788859 11.788617 11.654816 10.483823 9.353285 30 C 10.265959 11.368073 11.397403 10.318713 9.096561 31 C 8.907908 10.035829 10.125908 9.097027 7.840945 32 H 7.634496 8.049477 7.779951 7.049113 6.580127 33 H 8.967244 9.908445 9.952400 9.052795 8.018418 34 H 5.060490 5.945210 5.793946 4.688407 3.509073 35 H 6.794784 8.062195 8.387473 7.527473 6.153734 36 H 2.941325 4.260815 5.276390 5.281936 4.282987 37 H 1.085932 2.137018 3.392471 3.874773 3.403108 38 H 2.151529 1.085299 2.155802 3.407505 3.875737 39 H 3.874454 3.407826 2.155227 1.085321 2.151488 40 H 3.396138 3.875247 3.398752 2.147597 1.084781 41 H 8.201653 8.985239 8.615205 7.358478 6.388555 42 H 11.868045 12.855658 12.693193 11.502943 10.395408 43 H 10.993558 12.148521 12.261581 11.228747 9.973219 44 H 7.021624 8.176085 8.501768 7.742915 6.515969 45 H 5.322189 6.427435 6.749520 6.054628 4.869431 46 H 6.428708 7.406525 7.268888 6.098369 4.871467 47 H 6.816178 7.962445 8.091844 7.103750 5.793303 48 H 7.825579 8.918252 8.900116 7.773843 6.497117 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386205 32 H 5.572279 5.487721 6.306614 7.116545 7.182574 33 H 2.989027 3.376277 3.750291 3.806653 3.456125 34 H 3.193792 3.607869 4.995324 5.875791 5.633267 35 H 2.757354 4.045346 5.007693 5.056894 4.096155 36 H 7.272002 8.299598 9.595186 10.015035 9.187196 37 H 8.269607 9.082257 10.454385 11.093801 10.446201 38 H 9.986231 10.563671 11.949339 12.775836 12.311158 39 H 8.112825 8.152521 9.440749 10.572359 10.549103 40 H 5.869115 6.112354 7.459120 8.461545 8.293403 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167076 1.085048 44 H 2.711086 3.937530 4.861483 4.910411 3.989909 45 H 3.451613 4.469000 5.685003 6.099171 5.399160 46 H 3.329255 3.690853 4.799240 5.505182 5.269590 47 H 4.014995 4.757562 5.695158 6.020106 5.451434 48 H 2.668031 3.212747 3.980924 4.301944 3.906048 31 32 33 34 35 31 C 0.000000 32 H 6.463542 0.000000 33 H 3.022472 4.157390 0.000000 34 H 4.431294 4.801160 4.800510 0.000000 35 H 2.815107 7.094998 4.787387 3.515810 0.000000 36 H 7.816478 8.574309 8.517108 5.222915 5.213498 37 H 9.065824 8.093866 9.153783 5.585370 6.806974 38 H 10.965078 8.788772 10.748629 6.965179 8.935735 39 H 9.404405 7.112663 9.320662 4.985497 8.067332 40 H 7.094735 6.258493 7.434258 2.744865 5.604911 41 H 3.370409 5.086497 3.913656 3.164208 4.529165 42 H 3.392302 7.889737 4.568831 6.930101 6.067541 43 H 2.136292 7.999021 4.032718 6.554421 4.565097 44 H 2.767159 5.160339 2.733670 3.624735 2.602212 45 H 4.082673 4.580605 3.813304 2.537853 3.037169 46 H 4.264662 7.234466 6.099942 2.667018 3.062577 47 H 4.444971 8.479337 6.765008 3.925814 2.525929 48 H 3.092675 7.761880 5.617892 3.760448 2.483220 36 37 38 39 40 36 H 0.000000 37 H 2.331749 0.000000 38 H 4.731426 2.467775 0.000000 39 H 6.295738 4.959998 4.299970 0.000000 40 H 4.746199 4.296832 4.960493 2.483300 0.000000 41 H 8.201569 8.747955 10.022352 7.305696 5.429437 42 H 11.083513 12.178366 13.846968 11.550086 9.484417 43 H 9.693816 11.089666 13.060357 11.511659 9.210840 44 H 5.998872 7.017476 8.976222 8.270919 6.090108 45 H 4.751379 5.401627 7.237433 6.646946 4.583333 46 H 5.825809 6.875021 8.439920 6.317349 3.972040 47 H 5.437620 7.020545 8.906513 7.507720 5.105728 48 H 6.734451 8.116834 9.916799 8.029864 5.640962 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423586 5.905201 4.471861 0.000000 45 H 4.544656 7.153976 6.047114 1.775765 0.000000 46 H 3.529099 6.471952 6.104892 4.763968 4.384908 47 H 4.924874 6.946737 6.033100 4.946514 4.831983 48 H 3.566260 5.209627 4.607682 4.432795 4.734077 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344484 0.0740635 0.0661399 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9176578226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8633106587 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000544 0.000221 -0.000335 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156630 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003728 0.000002255 -0.000029661 2 9 0.000001901 0.000000410 -0.000004550 3 9 0.000007212 -0.000000286 -0.000003896 4 8 0.000000739 0.000001570 -0.000014392 5 7 0.000001523 0.000007929 0.000005080 6 7 -0.000000225 0.000001613 -0.000005756 7 7 0.000005794 0.000003725 0.000000869 8 7 -0.000005803 0.000011803 0.000003905 9 7 0.035477105 -0.020829365 0.031756241 10 6 -0.000003188 0.000000923 -0.000001078 11 6 -0.000003449 -0.000004692 0.000003232 12 6 -0.000006232 -0.000006969 0.000001781 13 6 -0.000001361 -0.000013224 0.000000896 14 6 0.000000969 -0.000008916 -0.000002058 15 6 -0.000003155 0.000003785 -0.000003129 16 6 -0.000022997 0.000010608 0.000000613 17 6 0.000029543 -0.000003637 -0.000004106 18 6 -0.000042411 0.000005533 -0.000008051 19 6 -0.034520852 0.020272087 -0.030901939 20 6 0.000093166 -0.000048051 0.000084116 21 6 -0.000080526 0.000049460 -0.000153075 22 6 0.000460688 -0.000214369 -0.000206694 23 6 -0.001132507 0.000664124 -0.001017495 24 6 -0.000086921 -0.000007816 0.000546459 25 6 -0.000142831 0.000081283 -0.000051822 26 6 0.000007811 0.000009482 0.000006089 27 6 -0.000003119 -0.000003246 -0.000003073 28 6 -0.000005988 0.000002321 0.000004204 29 6 0.000001918 -0.000000572 -0.000000681 30 6 -0.000000551 0.000000068 0.000000018 31 6 -0.000001202 0.000001016 0.000001646 32 1 -0.000001074 0.000001302 0.000001241 33 1 -0.000001383 0.000000992 0.000001554 34 1 -0.000004097 -0.000002195 0.000016111 35 1 0.000004131 0.000003758 0.000000922 36 1 0.000003159 -0.000001292 -0.000003860 37 1 -0.000014000 0.000005957 -0.000014343 38 1 -0.000011383 0.000001987 0.000018163 39 1 0.000014740 -0.000003979 -0.000013678 40 1 -0.000014963 0.000006055 -0.000006592 41 1 0.000000324 0.000001249 0.000002085 42 1 0.000000951 0.000000745 0.000000054 43 1 0.000000308 0.000000018 -0.000000295 44 1 -0.000000422 -0.000001147 -0.000001215 45 1 -0.000001488 -0.000000927 -0.000001271 46 1 0.000000623 -0.000000668 0.000001208 47 1 0.000000957 0.000000893 0.000000010 48 1 0.000002291 -0.000001602 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035477105 RMS 0.006044957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970750 RMS 0.003224522 Search for a local minimum. Step number 138 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313768 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86065 -0.00001 0.00000 -0.00001 -0.00001 1.86064 A3 1.91553 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26120 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93036 0.00000 0.00000 0.00000 0.00000 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 -0.00001 0.00000 -0.00001 -0.00001 1.91479 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91562 0.00001 0.00000 0.00001 0.00001 1.91562 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15481 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11212 -0.00001 0.00000 -0.00001 -0.00001 2.11211 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08015 0.00003 0.00000 0.00003 0.00003 2.08019 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00085 D2 -3.13996 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10431 -0.00000 0.00000 -0.00000 -0.00000 -3.10431 D5 1.19085 -0.00000 0.00000 -0.00000 -0.00000 1.19085 D6 -0.92721 0.00000 0.00000 0.00000 0.00000 -0.92721 D7 -3.03072 -0.00000 0.00000 -0.00000 -0.00000 -3.03073 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01229 D9 3.04823 -0.00000 0.00000 -0.00000 -0.00000 3.04823 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03840 0.00000 0.00000 0.00000 0.00000 -3.03840 D13 0.10609 0.00000 0.00000 0.00000 0.00000 0.10609 D14 -1.58799 0.00000 0.00000 0.00000 0.00000 -1.58798 D15 2.55500 0.00000 0.00000 0.00000 0.00000 2.55500 D16 0.50274 0.00000 0.00000 0.00000 0.00000 0.50275 D17 1.42452 0.00000 0.00000 0.00000 0.00000 1.42452 D18 -0.71569 0.00000 0.00000 0.00000 0.00000 -0.71568 D19 -2.76794 0.00000 0.00000 0.00000 0.00000 -2.76794 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13200 0.00000 0.00000 0.00000 0.00000 3.13201 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D30 0.88143 0.00001 0.00000 0.00000 0.00000 0.88143 D31 3.00787 0.00000 0.00000 0.00000 0.00000 3.00787 D32 -1.16133 0.00000 0.00000 0.00000 0.00000 -1.16133 D33 3.01136 0.00000 0.00000 0.00000 0.00000 3.01136 D34 -1.14538 -0.00000 0.00000 -0.00000 -0.00000 -1.14539 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17269 0.00000 0.00000 0.00000 0.00000 -1.17268 D37 0.95376 -0.00000 0.00000 -0.00000 -0.00000 0.95376 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04923 0.00000 0.00000 0.00000 0.00000 -0.04923 D49 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D50 2.02692 0.00000 0.00000 0.00000 0.00000 2.02692 D51 -1.06779 0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15182 0.00000 0.00000 0.00000 0.00000 -2.15182 D53 1.03665 0.00000 0.00000 0.00000 0.00000 1.03666 D54 0.99803 -0.00000 0.00000 -0.00000 -0.00000 0.99803 D55 3.09728 -0.00000 0.00000 -0.00000 -0.00000 3.09727 D56 -1.08696 -0.00000 0.00000 -0.00000 -0.00000 -1.08696 D57 -1.12087 0.00001 0.00000 0.00001 0.00001 -1.12087 D58 0.97837 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07732 0.00000 0.00000 0.00000 0.00000 3.07732 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.33547 0.00001 0.00000 0.00001 0.00001 2.33548 D64 -0.80340 0.00001 0.00000 0.00001 0.00001 -0.80340 D65 -1.81604 0.00001 0.00000 0.00001 0.00001 -1.81603 D66 1.32827 0.00001 0.00000 0.00001 0.00001 1.32828 D67 0.27292 0.00001 0.00000 0.00001 0.00001 0.27293 D68 -2.86596 0.00001 0.00000 0.00001 0.00001 -2.86595 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.09566 0.00000 0.00000 0.00000 0.00000 3.09566 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84601 0.00000 0.00000 0.00000 0.00000 2.84601 D74 -0.29505 0.00000 0.00000 0.00000 0.00000 -0.29505 D75 -0.31046 0.00001 0.00000 0.00001 0.00001 -0.31045 D76 2.83167 0.00001 0.00000 0.00001 0.00001 2.83167 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03714 0.00000 0.00000 0.00000 0.00000 -0.03714 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D81 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D82 0.00335 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 0.00000 0.00000 0.00000 0.00000 -3.11074 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09785 -0.00000 0.00000 -0.00000 -0.00000 -3.09786 D102 0.02898 -0.00000 0.00000 -0.00000 -0.00000 0.02898 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03505 0.00000 0.00000 0.00000 0.00000 -0.03505 D106 3.09497 0.00000 0.00000 0.00000 0.00000 3.09497 D107 -3.13104 -0.00000 0.00000 -0.00000 -0.00000 -3.13104 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.978081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997713 7.963437 6.676857 2 9 0 -2.064011 10.763633 2.811633 3 9 0 2.429352 9.544297 0.020025 4 8 0 1.047298 8.400100 4.456568 5 7 0 1.087905 11.117108 5.117294 6 7 0 2.050350 10.816335 6.012949 7 7 0 2.794305 12.357654 4.529032 8 7 0 -0.522647 7.364782 6.468690 9 7 0 3.816178 4.329935 11.958294 10 6 0 3.047310 11.588281 5.618948 11 6 0 1.552656 12.026456 4.237242 12 6 0 -0.156945 10.396915 5.118733 13 6 0 -0.093877 9.162226 4.175725 14 6 0 -1.385978 8.298980 4.349923 15 6 0 -1.353389 7.072707 3.430818 16 6 0 -1.511638 7.858381 5.779763 17 6 0 -2.202756 7.296950 8.044501 18 6 0 -0.885166 7.047770 7.757271 19 6 0 3.018473 4.798477 11.244047 20 6 0 0.115992 6.480736 8.667195 21 6 0 -0.085227 6.466576 10.054569 22 6 0 0.861295 5.914012 10.902563 23 6 0 2.039122 5.369226 10.371772 24 6 0 2.255522 5.389238 8.987541 25 6 0 1.300447 5.940880 8.147163 26 6 0 0.035783 9.647498 2.741000 27 6 0 1.180871 9.353011 2.001749 28 6 0 1.318170 9.841782 0.709961 29 6 0 0.344860 10.630024 0.110767 30 6 0 -0.802655 10.931482 0.838307 31 6 0 -0.936728 10.439571 2.127343 32 1 0 3.992401 11.601050 6.143798 33 1 0 0.957043 12.408704 3.420165 34 1 0 0.910659 8.008529 5.338829 35 1 0 -2.250692 8.920518 4.099882 36 1 0 -2.740936 7.101937 8.961269 37 1 0 -0.980471 6.911654 10.478480 38 1 0 0.704489 5.908075 11.976468 39 1 0 3.170629 4.969954 8.581680 40 1 0 1.459962 5.954002 7.074252 41 1 0 1.963753 8.753425 2.449480 42 1 0 0.489462 10.996672 -0.899759 43 1 0 -1.595929 11.542908 0.420929 44 1 0 -0.967122 11.065669 4.822576 45 1 0 -0.325555 10.072227 6.147268 46 1 0 -0.459934 6.479586 3.636841 47 1 0 -2.236545 6.447290 3.586816 48 1 0 -1.327736 7.382350 2.382739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863420 0.000000 3 F 8.733016 5.428643 0.000000 4 O 4.634918 4.239380 4.785622 0.000000 5 N 5.391674 3.921173 5.500488 2.796487 0.000000 6 N 5.836329 5.213365 6.138147 3.044113 1.348689 7 N 7.580882 5.393849 5.327224 4.326606 2.190162 8 N 2.554931 5.225137 7.419559 2.754132 4.301174 9 N 9.355481 12.634497 13.100959 8.972672 10.015412 10 C 7.127480 5.889539 5.992302 3.938994 2.076759 11 C 6.570061 4.087464 4.971380 3.667962 1.348109 12 C 4.052101 3.015642 5.780373 2.424032 1.438170 13 C 4.015597 2.882132 4.876731 1.400709 2.470774 14 C 2.850421 2.983384 5.903861 2.437709 3.827636 15 C 3.746194 3.809371 5.661395 2.928725 5.016104 16 C 1.739032 4.189917 7.179714 2.931289 4.220876 17 C 1.716570 6.278539 9.534108 4.965184 5.830146 18 C 2.543343 6.297353 8.779730 4.056828 5.236602 19 C 8.189669 11.511748 12.200350 7.932660 9.010510 20 C 3.981834 7.575172 9.461004 4.720241 5.919659 21 C 4.704477 8.651035 10.792940 6.029821 6.883340 22 C 6.078542 9.876204 11.578748 6.911301 7.784144 23 C 6.764024 10.153375 11.168803 6.720086 7.845540 24 C 6.289852 9.256583 9.884891 5.572685 7.010751 25 C 4.972596 7.940177 8.961552 4.442110 6.001551 26 C 5.246820 2.379050 3.625401 2.349965 2.985547 27 C 6.422469 3.629742 2.350005 2.636668 3.581523 28 C 7.599926 4.087295 1.341355 4.023541 4.593917 29 C 7.835624 3.621489 2.352051 4.934770 5.084750 30 C 6.907693 2.348022 3.611058 4.787695 4.681710 31 C 5.574673 1.357953 4.070970 3.677103 3.673964 32 H 7.897979 6.963098 6.646349 4.665454 3.118334 33 H 6.782812 3.493328 4.683318 4.141398 2.136724 34 H 4.131310 4.777654 5.740617 0.974875 3.121499 35 H 2.848656 2.256437 6.239964 3.357796 4.123878 36 H 2.454925 7.189177 10.613333 6.027294 6.749649 37 H 4.430333 8.648257 11.310924 6.526159 7.120838 38 H 6.783561 10.734768 12.615617 7.929477 8.621444 39 H 7.116019 9.708843 9.735299 5.769835 7.357120 40 H 4.905774 7.329452 7.974463 3.606378 5.534056 41 H 6.565892 4.516079 2.597020 2.234531 3.670332 42 H 8.875021 4.510982 2.592020 5.978595 6.047939 43 H 7.342632 2.557701 4.511990 5.757627 5.425875 44 H 4.145540 2.310474 6.075780 3.361116 2.076690 45 H 3.444980 3.824491 6.738793 2.745760 2.037276 46 H 4.228927 4.648342 5.551738 2.575282 5.108244 47 H 3.525114 4.388791 6.639581 3.918361 5.933088 48 H 4.643914 3.486994 4.936815 3.313211 5.221258 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329114 6.300255 0.000000 9 N 8.974333 10.985556 7.627021 0.000000 10 C 1.321010 1.357889 5.595051 9.667578 0.000000 11 C 2.205726 1.317774 5.569331 11.134389 2.082090 12 C 2.418199 3.591953 3.339154 9.968628 3.454970 13 C 3.272487 4.321710 2.944883 9.960318 4.223232 14 C 4.572863 5.829209 2.471283 10.035091 5.664271 15 C 5.680456 6.807357 3.162927 10.342392 6.674164 16 C 4.635906 6.352081 1.302445 8.888745 5.892539 17 C 5.882362 7.933465 2.304463 7.768431 7.201529 18 C 5.085469 7.221836 1.375630 6.865702 6.375973 19 C 8.032201 10.113498 6.475298 1.168766 8.817256 20 C 5.439134 7.670458 2.454144 5.398949 6.631097 21 C 6.309975 8.574851 3.722451 4.838426 7.464542 22 C 7.025308 9.267090 4.866134 3.514997 8.055593 23 C 6.976421 9.140352 5.077297 2.599059 7.891921 24 C 6.192227 8.290200 4.238585 3.518969 7.099471 25 C 5.374689 7.516480 2.858048 4.842392 6.429350 26 C 4.016255 4.260452 4.406621 11.292758 4.595489 27 C 4.357412 4.244787 5.177701 11.459011 4.643723 28 C 5.441280 4.805611 6.533536 12.772842 5.489840 29 C 6.146475 5.339059 7.199830 13.860197 6.209795 30 C 5.910145 5.347293 6.670904 13.732012 6.173179 31 C 4.915539 4.834022 5.336018 12.512609 5.420646 32 H 2.098681 2.148337 6.199772 9.311741 1.081124 33 H 3.233185 2.146561 6.076523 12.097140 3.142762 34 H 3.104369 4.808200 1.935294 8.111191 4.178321 35 H 5.074732 6.119646 3.319293 10.937778 6.123181 36 H 6.741347 8.826448 3.347065 7.724112 8.049980 37 H 6.661335 8.905267 4.061200 5.644729 7.855502 38 H 7.840021 10.071182 5.827820 3.489049 8.841471 39 H 6.483330 8.434672 4.882644 3.496839 7.252258 40 H 5.011707 7.018930 2.507537 5.660672 6.031806 41 H 4.118422 4.243209 4.925907 10.649708 4.388169 42 H 7.089035 6.052796 8.277018 14.860752 7.027526 43 H 6.715202 6.067494 7.428599 14.643383 6.970016 44 H 3.253351 3.987948 4.074778 10.916434 4.125893 45 H 2.493324 4.192302 2.733572 9.159471 3.735473 46 H 5.545701 6.777740 2.967637 9.599620 6.506018 47 H 6.584234 7.818543 3.476267 10.545155 7.647121 48 H 6.031761 6.808190 4.164550 11.290188 6.877785 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304340 1.554895 0.000000 14 C 4.747877 2.550082 1.563670 0.000000 15 C 5.799572 3.915468 2.550950 1.532828 0.000000 16 C 5.398343 2.952339 2.506590 1.501453 2.481909 17 C 7.139087 4.728133 4.784773 3.914217 4.696572 18 C 6.566650 4.325385 4.233738 3.664199 4.351788 19 C 10.172886 8.885114 8.870749 8.898407 9.237524 20 C 7.241788 5.291742 5.235240 4.919427 5.470755 21 C 8.211956 6.309927 6.467411 6.131284 6.771242 22 C 9.070086 7.388229 7.530843 7.326349 7.878730 23 C 9.065749 7.595708 7.571494 7.521796 7.911246 24 C 8.192193 6.772333 6.550472 6.575303 6.836335 25 C 7.237771 5.581364 5.300333 5.215031 5.528815 26 C 3.193600 2.500477 1.520111 2.535456 3.005860 27 C 3.504706 3.548955 2.527361 3.635054 3.696552 28 C 4.155658 4.682031 3.803577 4.789779 4.712543 29 C 4.520684 5.038439 4.344054 5.138094 5.153764 30 C 4.277758 4.361737 3.843305 4.427390 4.681299 31 C 3.628624 3.091650 2.556928 3.118304 3.634339 32 H 3.125426 4.440470 5.149644 6.561144 7.512897 33 H 1.080963 2.858915 3.494985 4.821206 5.814728 34 H 4.215375 2.625377 1.921697 2.517307 3.105186 35 H 4.912349 2.757096 2.171641 1.093874 2.160371 36 H 8.062397 5.683218 5.844069 4.953113 5.701933 37 H 8.457599 6.446094 6.750988 6.296691 7.059360 38 H 9.902000 8.241376 8.489905 8.261396 8.866757 39 H 8.443115 7.246838 6.902505 7.053570 7.170752 40 H 6.703128 5.116436 4.594407 4.584786 4.737200 41 H 3.752042 3.784617 2.716777 3.878002 3.845941 42 H 5.345990 6.082746 5.428261 6.193059 6.127600 43 H 4.971081 5.045130 4.692792 5.099426 5.394529 44 H 2.759530 1.091479 2.191818 2.837853 4.246167 45 H 3.315854 1.091666 2.183748 2.738493 4.175244 46 H 5.931168 4.199198 2.760607 2.162461 1.092016 47 H 6.775557 4.719220 3.508378 2.175903 1.093365 48 H 5.770923 4.236038 2.811613 2.171041 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227127 1.371362 0.000000 19 C 7.729380 6.613674 5.696957 0.000000 20 C 3.589477 2.535852 1.466904 4.230195 0.000000 21 C 4.716538 3.035428 2.501053 3.718919 1.401962 22 C 5.971136 4.412419 3.772055 2.452436 2.423535 23 C 6.315879 5.208247 4.266683 1.430296 2.799904 24 C 5.529738 4.940134 3.758752 2.454162 2.423134 25 C 4.145988 3.757911 2.480751 3.721207 1.401717 26 C 3.850913 6.217979 5.724483 10.232852 6.719718 27 C 4.874107 7.224346 6.535188 10.466166 7.335674 28 C 6.135519 8.524586 7.894668 11.802242 8.721206 29 C 6.577697 8.974623 8.533143 12.849321 9.512172 30 C 5.862132 8.191419 7.934865 12.668630 9.052322 31 C 4.509239 6.818479 6.572904 11.427154 7.716882 32 H 6.665923 7.779326 6.864861 8.557807 6.900123 33 H 5.689246 7.582799 7.137495 11.107572 7.961124 34 H 2.466676 4.185733 3.161789 7.044069 3.747489 35 H 2.120456 4.265946 4.329935 9.787461 5.693336 36 H 3.493617 1.080801 2.212787 6.609674 2.938437 37 H 4.822486 2.750761 2.726278 4.587282 2.160712 38 H 6.863969 5.083445 4.650541 2.668739 3.409627 39 H 6.173927 5.880199 4.631031 2.672219 3.408898 40 H 3.759358 4.019999 2.676279 4.599063 2.149691 41 H 4.895940 7.126386 6.260850 9.700436 6.873086 42 H 7.646521 10.046679 9.613927 13.866706 10.585828 43 H 6.503841 8.747300 8.633270 13.561708 9.826350 44 H 3.391076 5.109876 4.976209 9.818245 6.080776 45 H 2.538299 3.850395 3.471688 8.060529 4.409513 46 H 2.756677 4.809675 4.181100 8.532000 5.063215 47 H 2.706601 4.538064 4.424873 9.432231 5.598732 48 H 3.435142 5.729617 5.403093 10.202388 6.510887 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788963 2.426225 1.401187 0.000000 25 C 2.415501 2.790305 2.412739 1.386619 0.000000 26 C 7.976290 9.012852 8.974723 7.879041 6.675702 27 C 8.647683 9.547426 9.309373 8.103559 7.030153 28 C 10.034104 10.932761 10.671182 9.445746 8.398174 29 C 10.788812 11.788568 11.654816 10.483967 9.353335 30 C 10.265942 11.368069 11.397426 10.318862 9.096621 31 C 8.907899 10.035839 10.125941 9.097178 7.841008 32 H 7.634396 8.049352 7.779890 7.049130 6.580092 33 H 8.967191 9.908404 9.952385 9.052879 8.018427 34 H 5.060397 5.945131 5.793951 4.688544 3.509110 35 H 6.794804 8.062258 8.387537 7.527623 6.153805 36 H 2.941391 4.260969 5.276434 5.281915 4.282943 37 H 1.085936 2.137110 3.392405 3.874571 3.402944 38 H 2.151574 1.085309 2.155610 3.407137 3.875541 39 H 3.874259 3.407458 2.155031 1.085331 2.151531 40 H 3.395972 3.875044 3.398679 2.147684 1.084783 41 H 8.201547 8.985115 8.615172 7.358609 6.388582 42 H 11.867996 12.855602 12.693187 11.503085 10.395457 43 H 10.993561 12.148542 12.261615 11.228899 9.973284 44 H 7.021619 8.176119 8.501796 7.743012 6.515996 45 H 5.322169 6.427457 6.749545 6.054709 4.869445 46 H 6.428671 7.406499 7.268939 6.098569 4.871566 47 H 6.816185 7.962484 8.091920 7.103940 5.793404 48 H 7.825564 8.918256 8.900171 7.774037 6.497213 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572273 5.487709 6.306594 7.116524 7.182556 33 H 2.989020 3.376280 3.750295 3.806650 3.456112 34 H 3.193797 3.607873 4.995328 5.875797 5.633275 35 H 2.757358 4.045348 5.007701 5.056910 4.096176 36 H 7.271987 8.299568 9.595164 10.015034 9.187211 37 H 8.269596 9.082214 10.454347 11.093793 10.446223 38 H 9.986207 10.563596 11.949261 12.775797 12.311163 39 H 8.112966 8.152657 9.440883 10.572498 10.549247 40 H 5.869180 6.112401 7.459165 8.461605 8.293477 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711085 3.937530 4.861488 4.910420 3.989919 45 H 3.451611 4.468996 5.685002 6.099175 5.399167 46 H 3.329254 3.690845 4.799234 5.505181 5.269594 47 H 4.014998 4.757560 5.695161 6.020118 5.451450 48 H 2.668039 3.212751 3.980931 4.301955 3.906061 31 32 33 34 35 31 C 0.000000 32 H 6.463533 0.000000 33 H 3.022457 4.157388 0.000000 34 H 4.431303 4.801178 4.800516 0.000000 35 H 2.815126 7.095002 4.787381 3.515800 0.000000 36 H 7.816490 8.574263 8.517080 5.222847 5.213507 37 H 9.065849 8.093785 9.153760 5.585296 6.807019 38 H 10.965096 8.788650 10.748594 6.965104 8.935800 39 H 9.404550 7.112665 9.320740 4.985628 8.067477 40 H 7.094813 6.258446 7.434276 2.744907 5.605002 41 H 3.370408 5.086489 3.913662 3.164208 4.529160 42 H 3.392304 7.889712 4.568830 6.930107 6.067559 43 H 2.136292 7.999003 4.032702 6.554430 4.565122 44 H 2.767166 5.160342 2.733662 3.624732 2.602213 45 H 4.082679 4.580618 3.813302 2.537843 3.037165 46 H 4.264668 7.234467 6.099935 2.667012 3.062575 47 H 4.444985 8.479337 6.765000 3.925800 2.525924 48 H 3.092687 7.761885 5.617891 3.760450 2.483221 36 37 38 39 40 36 H 0.000000 37 H 2.331818 0.000000 38 H 4.731563 2.467839 0.000000 39 H 6.295717 4.959807 4.299594 0.000000 40 H 4.746170 4.296694 4.960299 2.483359 0.000000 41 H 8.201518 8.747881 10.022239 7.305825 5.429466 42 H 11.083515 12.178358 13.846923 11.550224 9.484474 43 H 9.693847 11.089709 13.060389 11.511805 9.210920 44 H 5.998863 7.017497 8.976259 8.271009 6.090150 45 H 4.751346 5.401624 7.237454 6.647019 4.583356 46 H 5.825789 6.875003 8.439898 6.317548 3.972158 47 H 5.437621 7.020570 8.906554 7.507910 5.105850 48 H 6.734451 8.116846 9.916808 8.030057 5.641076 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423582 5.905211 4.471874 0.000000 45 H 4.544646 7.153980 6.047123 1.775765 0.000000 46 H 3.529084 6.471952 6.104900 4.763965 4.384902 47 H 4.924864 6.946750 6.033121 4.946510 4.831973 48 H 3.566258 5.209637 4.607696 4.432797 4.734077 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343018 0.0740095 0.0660872 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0314370328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9770708195 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000243 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245587 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002489 -0.000013490 0.000003433 2 9 -0.000000956 -0.000001474 0.000000415 3 9 -0.000000658 0.000001379 0.000001829 4 8 -0.000003845 -0.000008751 -0.000000190 5 7 -0.000005512 0.000005387 0.000004041 6 7 0.000000920 -0.000003158 -0.000000846 7 7 -0.000002723 -0.000000363 0.000000562 8 7 0.000002018 -0.000001046 -0.000000468 9 7 -0.009855929 0.005788123 -0.008822459 10 6 -0.000000317 0.000000454 0.000001252 11 6 0.000000281 0.000000921 -0.000000961 12 6 0.000000035 -0.000003064 -0.000000067 13 6 0.000003256 -0.000003810 -0.000001447 14 6 -0.000000605 -0.000005340 -0.000004644 15 6 -0.000005007 -0.000001845 0.000000018 16 6 0.000008835 0.000002116 0.000001127 17 6 -0.000005777 0.000008693 0.000003015 18 6 0.000010850 -0.000007382 -0.000000197 19 6 0.009589656 -0.005631510 0.008586406 20 6 -0.000025739 0.000015184 -0.000023078 21 6 0.000017813 -0.000022709 0.000041154 22 6 -0.000128287 0.000060586 0.000057470 23 6 0.000314247 -0.000184794 0.000282954 24 6 0.000024175 0.000002360 -0.000151489 25 6 0.000044536 -0.000012493 0.000015424 26 6 0.000004541 0.000008901 0.000002834 27 6 -0.000001789 -0.000005161 -0.000001466 28 6 0.000002711 0.000000307 -0.000000673 29 6 0.000000011 0.000000030 0.000000113 30 6 0.000000507 -0.000000397 -0.000000304 31 6 0.000001416 0.000000791 -0.000000178 32 1 -0.000001309 0.000001272 0.000001324 33 1 -0.000001221 0.000001627 0.000001316 34 1 0.000004976 0.000008538 -0.000000476 35 1 0.000003585 0.000005178 0.000001082 36 1 -0.000001484 0.000000109 0.000000125 37 1 0.000002105 -0.000004569 0.000003577 38 1 0.000001699 -0.000001713 -0.000005248 39 1 -0.000003511 0.000002324 0.000004359 40 1 0.000004165 -0.000002973 0.000001933 41 1 0.000001344 0.000001632 0.000000416 42 1 0.000000942 0.000000687 0.000000369 43 1 0.000000489 -0.000000038 -0.000000145 44 1 -0.000001135 -0.000001532 -0.000001629 45 1 -0.000000303 0.000002061 0.000000951 46 1 0.000000782 -0.000000527 -0.000000010 47 1 0.000000687 -0.000000552 -0.000001903 48 1 0.000002013 0.000000034 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855929 RMS 0.001679424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438627 RMS 0.000895846 Search for a local minimum. Step number 139 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313870 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86065 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96350 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 0.00000 0.00000 0.00001 0.00001 1.91480 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91562 -0.00000 0.00000 -0.00001 -0.00001 1.91562 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91643 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15481 0.00000 0.00000 0.00001 0.00001 2.15482 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11212 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10782 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.13997 -0.00000 0.00000 -0.00001 -0.00001 -3.13997 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10431 -0.00000 0.00000 -0.00000 -0.00000 -3.10431 D5 1.19085 -0.00000 0.00000 -0.00002 -0.00002 1.19084 D6 -0.92721 -0.00001 0.00000 -0.00002 -0.00002 -0.92723 D7 -3.03073 -0.00000 0.00000 -0.00001 -0.00001 -3.03074 D8 0.01229 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04823 -0.00000 0.00000 -0.00000 -0.00000 3.04823 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03840 0.00000 0.00000 0.00001 0.00001 -3.03840 D13 0.10609 0.00000 0.00000 0.00001 0.00001 0.10610 D14 -1.58798 0.00000 0.00000 0.00001 0.00001 -1.58797 D15 2.55500 0.00000 0.00000 0.00001 0.00001 2.55501 D16 0.50275 0.00000 0.00000 0.00001 0.00001 0.50276 D17 1.42452 0.00000 0.00000 0.00000 0.00000 1.42452 D18 -0.71568 0.00000 0.00000 0.00000 0.00000 -0.71568 D19 -2.76794 0.00000 0.00000 0.00000 0.00000 -2.76794 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13201 0.00000 0.00000 0.00001 0.00001 3.13201 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D30 0.88143 -0.00000 0.00000 -0.00000 -0.00000 0.88143 D31 3.00787 0.00000 0.00000 0.00000 0.00000 3.00787 D32 -1.16133 -0.00000 0.00000 -0.00000 -0.00000 -1.16133 D33 3.01136 0.00000 0.00000 0.00000 0.00000 3.01136 D34 -1.14539 0.00000 0.00000 0.00001 0.00001 -1.14538 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17268 0.00000 0.00000 0.00000 0.00000 -1.17268 D37 0.95376 0.00000 0.00000 0.00001 0.00001 0.95376 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 0.00000 0.00000 0.00000 0.00000 1.09912 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04923 0.00000 0.00000 0.00001 0.00001 -0.04922 D49 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D50 2.02692 0.00000 0.00000 0.00001 0.00001 2.02693 D51 -1.06779 0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15182 0.00000 0.00000 0.00001 0.00001 -2.15181 D53 1.03666 0.00000 0.00000 0.00000 0.00000 1.03666 D54 0.99803 0.00000 0.00000 0.00001 0.00001 0.99804 D55 3.09727 0.00000 0.00000 0.00001 0.00001 3.09728 D56 -1.08696 0.00000 0.00000 0.00001 0.00001 -1.08696 D57 -1.12087 -0.00000 0.00000 -0.00000 -0.00000 -1.12087 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97838 D59 3.07732 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33548 0.00001 0.00000 0.00003 0.00003 2.33551 D64 -0.80340 0.00001 0.00000 0.00002 0.00002 -0.80338 D65 -1.81603 0.00001 0.00000 0.00003 0.00003 -1.81600 D66 1.32828 0.00001 0.00000 0.00002 0.00002 1.32830 D67 0.27293 0.00001 0.00000 0.00003 0.00003 0.27296 D68 -2.86595 0.00001 0.00000 0.00002 0.00002 -2.86593 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.09566 0.00000 0.00000 0.00000 0.00000 3.09566 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84601 0.00001 0.00000 0.00004 0.00004 2.84605 D74 -0.29505 0.00001 0.00000 0.00004 0.00004 -0.29501 D75 -0.31045 0.00001 0.00000 0.00004 0.00004 -0.31041 D76 2.83167 0.00001 0.00000 0.00004 0.00004 2.83171 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03714 0.00000 0.00000 0.00000 0.00000 -0.03714 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D81 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D82 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11074 -0.00000 0.00000 -0.00000 -0.00000 -3.11075 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09786 -0.00000 0.00000 -0.00000 -0.00000 -3.09786 D102 0.02898 -0.00000 0.00000 -0.00001 -0.00001 0.02897 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03505 0.00000 0.00000 0.00000 0.00000 -0.03504 D106 3.09497 0.00000 0.00000 0.00000 0.00000 3.09497 D107 -3.13104 -0.00000 0.00000 -0.00000 -0.00000 -3.13105 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033019 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.113220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997175 7.962944 6.677457 2 9 0 -2.063925 10.763269 2.812249 3 9 0 2.429225 9.544214 0.020179 4 8 0 1.047675 8.399912 4.456857 5 7 0 1.088174 11.116912 5.117607 6 7 0 2.050720 10.816173 6.013167 7 7 0 2.794449 12.357559 4.529206 8 7 0 -0.522070 7.364485 6.469125 9 7 0 3.798705 4.340802 11.941801 10 6 0 3.047600 11.588181 5.619086 11 6 0 1.552792 12.026301 4.237525 12 6 0 -0.156630 10.396647 5.119151 13 6 0 -0.093572 9.161971 4.176124 14 6 0 -1.385611 8.298646 4.350426 15 6 0 -1.353029 7.072382 3.431306 16 6 0 -1.511135 7.858018 5.780269 17 6 0 -2.202103 7.296504 8.045040 18 6 0 -0.884505 7.047431 7.757717 19 6 0 3.018990 4.798691 11.243769 20 6 0 0.116727 6.480472 8.667555 21 6 0 -0.084490 6.466262 10.055004 22 6 0 0.862019 5.913810 10.902961 23 6 0 2.040033 5.369093 10.371993 24 6 0 2.256426 5.389169 8.987557 25 6 0 1.301254 5.940741 8.147366 26 6 0 0.035926 9.647262 2.741392 27 6 0 1.180958 9.352842 2.002024 28 6 0 1.318099 9.841630 0.710227 29 6 0 0.344683 10.629822 0.111137 30 6 0 -0.802776 10.931210 0.838794 31 6 0 -0.936691 10.439282 2.127839 32 1 0 3.992740 11.600992 6.143847 33 1 0 0.957083 12.408532 3.420511 34 1 0 0.911151 8.008338 5.339125 35 1 0 -2.250380 8.920139 4.100462 36 1 0 -2.740217 7.101440 8.961838 37 1 0 -0.979768 6.911239 10.478936 38 1 0 0.705248 5.907822 11.976861 39 1 0 3.171542 4.970000 8.581625 40 1 0 1.460680 5.953938 7.074445 41 1 0 1.963919 8.753298 2.449672 42 1 0 0.489163 10.996486 -0.899401 43 1 0 -1.596127 11.542594 0.421501 44 1 0 -0.966874 11.065354 4.823075 45 1 0 -0.325125 10.071940 6.147699 46 1 0 -0.459525 6.479308 3.637251 47 1 0 -2.236137 6.446914 3.587367 48 1 0 -1.327478 7.382039 2.383230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863395 0.000000 3 F 8.733016 5.428641 0.000000 4 O 4.634956 4.239368 4.785626 0.000000 5 N 5.391727 3.921156 5.500506 2.796484 0.000000 6 N 5.836389 5.213346 6.138163 3.044096 1.348691 7 N 7.580932 5.393839 5.327253 4.326595 2.190158 8 N 2.554936 5.225112 7.419586 2.754166 4.301186 9 N 9.328302 12.608221 13.079604 8.948125 9.991610 10 C 7.127538 5.889525 5.992323 3.938976 2.076758 11 C 6.570109 4.087457 4.971407 3.667962 1.348110 12 C 4.052150 3.015623 5.780380 2.424032 1.438166 13 C 4.015624 2.882117 4.876730 1.400711 2.470771 14 C 2.850423 2.983364 5.903850 2.437717 3.827637 15 C 3.746173 3.809363 5.661376 2.928731 5.016105 16 C 1.739043 4.189893 7.179717 2.931310 4.220891 17 C 1.716556 6.278507 9.534138 4.965242 5.830206 18 C 2.543324 6.297312 8.779762 4.056871 5.236633 19 C 8.188892 11.510984 12.199868 7.932027 9.009875 20 C 3.981783 7.575104 9.461040 4.720265 5.919664 21 C 4.704425 8.651007 10.793065 6.029929 6.883428 22 C 6.078421 9.876134 11.578899 6.911399 7.784198 23 C 6.763957 10.153291 11.168847 6.720080 7.845510 24 C 6.289769 9.256393 9.884742 5.572513 7.010590 25 C 4.972567 7.940068 8.961501 4.442036 6.001466 26 C 5.246831 2.379048 3.625396 2.349965 2.985548 27 C 6.422482 3.629743 2.350001 2.636672 3.581537 28 C 7.599927 4.087297 1.341352 4.023545 4.593932 29 C 7.835611 3.621492 2.352049 4.934772 5.084759 30 C 6.907675 2.348026 3.611055 4.787694 4.681710 31 C 5.574663 1.357955 4.070966 3.677099 3.673959 32 H 7.898041 6.963083 6.646369 4.665432 3.118334 33 H 6.782854 3.493331 4.683351 4.141407 2.136726 34 H 4.131369 4.777638 5.740613 0.974867 3.121480 35 H 2.848654 2.256410 6.239943 3.357800 4.123874 36 H 2.454916 7.189145 10.613366 6.027355 6.749719 37 H 4.430266 8.648215 11.311029 6.526264 7.120950 38 H 6.783446 10.734700 12.615771 7.929580 8.621521 39 H 7.115943 9.708645 9.735133 5.769647 7.356927 40 H 4.905729 7.329313 7.974386 3.606263 5.533921 41 H 6.565918 4.516079 2.597016 2.234541 3.670351 42 H 8.875004 4.510985 2.592019 5.978597 6.047950 43 H 7.342603 2.557706 4.511988 5.757624 5.425872 44 H 4.145576 2.310454 6.075785 3.361117 2.076688 45 H 3.445048 3.824472 6.738801 2.745761 2.037271 46 H 4.228911 4.648338 5.551733 2.575291 5.108248 47 H 3.525079 4.388779 6.639556 3.918372 5.933091 48 H 4.643891 3.486994 4.936783 3.313207 5.221252 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329122 6.300268 0.000000 9 N 8.951792 10.964647 7.600128 0.000000 10 C 1.321009 1.357890 5.595062 9.647040 0.000000 11 C 2.205730 1.317772 5.569346 11.111566 2.082093 12 C 2.418194 3.591946 3.339159 9.943163 3.454964 13 C 3.272476 4.321703 2.944897 9.934749 4.223221 14 C 4.572857 5.829205 2.471284 10.008529 5.664265 15 C 5.680447 6.807352 3.162935 10.316512 6.674155 16 C 4.635918 6.352093 1.302439 8.861698 5.892551 17 C 5.882438 7.933530 2.304483 7.741487 7.201605 18 C 5.085510 7.221873 1.375628 6.838484 6.376018 19 C 8.031615 10.112975 6.474537 1.142307 8.816748 20 C 5.439155 7.670481 2.454106 5.371763 6.631129 21 C 6.310094 8.574970 3.722473 4.812150 7.464677 22 C 7.025401 9.267197 4.866114 3.489652 8.055718 23 C 6.976400 9.140347 5.077237 2.571888 7.891918 24 C 6.192066 8.290043 4.238444 3.493602 7.099317 25 C 5.374602 7.516400 2.857980 4.816099 6.429270 26 C 4.016250 4.260451 4.406634 11.267855 4.595484 27 C 4.357418 4.244800 5.177727 11.435572 4.643730 28 C 5.441291 4.805633 6.533558 12.749933 5.489855 29 C 6.146482 5.339079 7.199840 13.836425 6.209808 30 C 5.910144 5.347302 6.670903 13.707073 6.173183 31 C 4.915531 4.834021 5.336014 12.487165 5.420641 32 H 2.098681 2.148339 6.199783 9.293239 1.081124 33 H 3.233189 2.146559 6.076541 12.073751 3.142765 34 H 3.104333 4.808170 1.935348 8.086045 4.178285 35 H 5.074726 6.119639 3.319289 10.910928 6.123174 36 H 6.741437 8.826525 3.347087 7.697974 8.050072 37 H 6.661491 8.905414 4.061220 5.619692 7.855675 38 H 7.840144 10.071317 5.827807 3.467890 8.841629 39 H 6.483129 8.434472 4.882518 3.475630 7.252056 40 H 5.011566 7.018799 2.507460 5.635576 6.031673 41 H 4.118432 4.243223 4.925946 10.627186 4.388178 42 H 7.089045 6.052820 8.277028 14.837374 7.027544 43 H 6.715200 6.067501 7.428590 14.618048 6.970019 44 H 3.253350 3.987945 4.074772 10.890666 4.125892 45 H 2.493315 4.192292 2.733572 9.133649 3.735464 46 H 5.545692 6.777740 2.967652 9.574512 6.506011 47 H 6.584229 7.818541 3.476275 10.519106 7.647116 48 H 6.031744 6.808178 4.164556 11.264686 6.877768 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304341 1.554895 0.000000 14 C 4.747880 2.550086 1.563673 0.000000 15 C 5.799577 3.915472 2.550954 1.532829 0.000000 16 C 5.398360 2.952354 2.506603 1.501454 2.481905 17 C 7.139144 4.728178 4.784807 3.914221 4.696563 18 C 6.566682 4.325399 4.233753 3.664189 4.351778 19 C 10.172293 8.884403 8.870055 8.897662 9.236818 20 C 7.241800 5.291722 5.235229 4.919389 5.470726 21 C 8.212051 6.309974 6.467469 6.131293 6.771259 22 C 9.070157 7.388229 7.530872 7.326323 7.878728 23 C 9.065733 7.595655 7.571458 7.521741 7.911207 24 C 8.192034 6.772166 6.550299 6.575141 6.836176 25 C 7.237691 5.581273 5.300248 5.214951 5.528748 26 C 3.193606 2.500479 1.520110 2.535453 3.005858 27 C 3.504726 3.548964 2.527364 3.635050 3.696543 28 C 4.155682 4.682038 3.803577 4.789770 4.712529 29 C 4.520703 5.038441 4.344050 5.138080 5.153748 30 C 4.277767 4.361733 3.843299 4.427374 4.681286 31 C 3.628626 3.091643 2.556920 3.118291 3.634333 32 H 3.125428 4.440464 5.149632 6.561136 7.512884 33 H 1.080963 2.858919 3.494994 4.821215 5.814742 34 H 4.215358 2.625369 1.921694 2.517324 3.105205 35 H 4.912346 2.757098 2.171642 1.093874 2.160374 36 H 8.062463 5.683270 5.844106 4.953119 5.701923 37 H 8.457714 6.446155 6.751043 6.296685 7.059347 38 H 9.902093 8.241393 8.489941 8.261371 8.866748 39 H 8.442922 7.246651 6.902321 7.053409 7.170603 40 H 6.702999 5.116300 4.594284 4.584683 4.737124 41 H 3.752065 3.784632 2.716785 3.878005 3.845936 42 H 5.346010 6.082747 5.428257 6.193044 6.127583 43 H 4.971087 5.045123 4.692785 5.099408 5.394517 44 H 2.759530 1.091479 2.191819 2.837853 4.246170 45 H 3.315850 1.091666 2.183751 2.738502 4.175251 46 H 5.931178 4.199204 2.760613 2.162462 1.092016 47 H 6.775562 4.719227 3.508384 2.175906 1.093365 48 H 5.770921 4.236036 2.811610 2.171038 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227109 1.371370 0.000000 19 C 7.728606 6.612923 5.696198 0.000000 20 C 3.589427 2.535824 1.466872 4.229468 0.000000 21 C 4.716530 3.035381 2.501061 3.718272 1.402035 22 C 5.971078 4.412300 3.772002 2.451972 2.423552 23 C 6.315811 5.208199 4.266636 1.429584 2.799889 24 C 5.529595 4.940115 3.758695 2.453704 2.423149 25 C 4.145917 3.757934 2.480752 3.720566 1.401788 26 C 3.850918 6.218000 5.724494 10.232191 6.719710 27 C 4.874115 7.224380 6.535216 10.465587 7.335694 28 C 6.135521 8.524610 7.894690 11.801686 8.721225 29 C 6.577691 8.974628 8.533148 12.848716 9.512169 30 C 5.862120 8.191409 7.934854 12.667959 9.052295 31 C 4.509230 6.818474 6.572891 11.426454 7.716849 32 H 6.665935 7.779411 6.864912 8.557377 6.900168 33 H 5.689265 7.582846 7.137521 11.106958 7.961129 34 H 2.466714 4.185814 3.161853 7.043412 3.747524 35 H 2.120457 4.265937 4.329915 9.786697 5.693287 36 H 3.493627 1.080803 2.212802 6.608959 2.938424 37 H 4.822469 2.750705 2.726290 4.586709 2.160778 38 H 6.863918 5.083339 4.650505 2.668520 3.409661 39 H 6.173792 5.880188 4.630990 2.672009 3.408930 40 H 3.759269 4.020015 2.676281 4.598498 2.149755 41 H 4.895958 7.126439 6.260898 9.699909 6.873131 42 H 7.646513 10.046681 9.613932 13.866119 10.585827 43 H 6.503824 8.747276 8.633247 13.561011 9.826310 44 H 3.391083 5.109900 4.976205 9.817510 6.080738 45 H 2.538321 3.850454 3.471703 8.059789 4.409485 46 H 2.756674 4.809676 4.181101 8.531334 5.063203 47 H 2.706596 4.538040 4.424855 9.431516 5.598697 48 H 3.435136 5.729606 5.403082 10.201697 6.510860 21 22 23 24 25 21 C 0.000000 22 C 1.385682 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789168 2.426601 1.401389 0.000000 25 C 2.415686 2.790512 2.412787 1.386545 0.000000 26 C 7.976351 9.012896 8.974700 7.878867 6.675620 27 C 8.647784 9.547530 9.309384 8.103394 7.030087 28 C 10.034203 10.932869 10.671200 9.445585 8.398111 29 C 10.788878 11.788633 11.654812 10.483799 9.353261 30 C 10.265973 11.368082 11.397393 10.318685 9.096534 31 C 8.907922 10.035836 10.125896 9.096997 7.840916 32 H 7.634554 8.049511 7.779900 7.048987 6.580018 33 H 8.967270 9.908456 9.952365 9.052720 8.018350 34 H 5.060515 5.945228 5.793941 4.688376 3.509039 35 H 6.794789 8.062198 8.387471 7.527466 6.153726 36 H 2.941318 4.260813 5.276396 5.281948 4.282998 37 H 1.085931 2.137017 3.392470 3.874772 3.403109 38 H 2.151529 1.085299 2.155802 3.407505 3.875737 39 H 3.874454 3.407826 2.155227 1.085321 2.151488 40 H 3.396138 3.875247 3.398751 2.147597 1.084781 41 H 8.201681 8.985264 8.615207 7.358455 6.388530 42 H 11.868065 12.855674 12.693189 11.502919 10.395385 43 H 10.993569 12.148526 12.261568 11.228718 9.973192 44 H 7.021633 8.176079 8.501728 7.742845 6.515902 45 H 5.322204 6.427432 6.749474 6.054547 4.869352 46 H 6.428714 7.406538 7.268914 6.098407 4.871502 47 H 6.816178 7.962454 8.091877 7.103802 5.793353 48 H 7.825585 8.918262 8.900135 7.773868 6.497140 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572265 5.487713 6.306607 7.116536 7.182560 33 H 2.989038 3.376310 3.750328 3.806678 3.456131 34 H 3.193792 3.607870 4.995324 5.875791 5.633267 35 H 2.757349 4.045337 5.007683 5.056885 4.096149 36 H 7.272010 8.299604 9.595189 10.015038 9.187200 37 H 8.269646 9.082301 10.454428 11.093840 10.446235 38 H 9.986255 10.563703 11.949372 12.775864 12.311177 39 H 8.112779 8.152477 9.440707 10.572317 10.549059 40 H 5.869064 6.112303 7.459073 8.461501 8.293360 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411419 3.873663 3.386643 2.167076 1.085048 44 H 2.711088 3.937538 4.861494 4.910420 3.989914 45 H 3.451614 4.469005 5.685009 6.099176 5.399163 46 H 3.329259 3.690846 4.799232 5.505179 5.269593 47 H 4.014993 4.757549 5.695141 6.020094 5.451430 48 H 2.668030 3.212729 3.980905 4.301932 3.906047 31 32 33 34 35 31 C 0.000000 32 H 6.463527 0.000000 33 H 3.022470 4.157390 0.000000 34 H 4.431293 4.801139 4.800510 0.000000 35 H 2.815105 7.094994 4.787383 3.515814 0.000000 36 H 7.816485 8.574366 8.517133 5.222931 5.213500 37 H 9.065857 8.093987 9.153851 5.585415 6.806986 38 H 10.965095 8.788848 10.748664 6.965207 8.935740 39 H 9.404359 7.112467 9.320552 4.985446 8.067321 40 H 7.094689 6.258320 7.434153 2.744792 5.604899 41 H 3.370409 5.086493 3.913692 3.164209 4.529157 42 H 3.392302 7.889729 4.568858 6.930101 6.067531 43 H 2.136292 7.999006 4.032715 6.554421 4.565093 44 H 2.767160 5.160341 2.733665 3.624725 2.602211 45 H 4.082674 4.580609 3.813302 2.537838 3.037174 46 H 4.264669 7.234455 6.099955 2.667032 3.062577 47 H 4.444973 8.479330 6.765012 3.925828 2.525928 48 H 3.092680 7.761863 5.617900 3.760455 2.483221 36 37 38 39 40 36 H 0.000000 37 H 2.331725 0.000000 38 H 4.731418 2.467773 0.000000 39 H 6.295752 4.959998 4.299970 0.000000 40 H 4.746214 4.296833 4.960492 2.483299 0.000000 41 H 8.201575 8.748003 10.022391 7.305652 5.429382 42 H 11.083515 12.178405 13.846996 11.550045 9.484374 43 H 9.693820 11.089696 13.060372 11.511615 9.210799 44 H 5.998893 7.017521 8.976235 8.270824 6.090014 45 H 4.751412 5.401685 7.237450 6.646840 4.583220 46 H 5.825790 6.875018 8.439928 6.317396 3.972091 47 H 5.437595 7.020526 8.906513 7.507788 5.105801 48 H 6.734438 8.116835 9.916806 8.029895 5.640993 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423595 5.905210 4.471864 0.000000 45 H 4.544661 7.153982 6.047116 1.775765 0.000000 46 H 3.529087 6.471948 6.104897 4.763969 4.384907 47 H 4.924858 6.946722 6.033098 4.946513 4.831985 48 H 3.566238 5.209613 4.607686 4.432797 4.734079 46 47 48 46 H 0.000000 47 H 1.777607 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344482 0.0740638 0.0661398 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9180979483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8637507959 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000544 0.000222 -0.000335 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156631 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003694 0.000002374 -0.000029623 2 9 0.000001914 0.000000432 -0.000004540 3 9 0.000007214 -0.000000282 -0.000003894 4 8 0.000000748 0.000001622 -0.000014341 5 7 0.000001646 0.000007712 0.000004936 6 7 -0.000000259 0.000001667 -0.000005702 7 7 0.000005788 0.000003739 0.000000881 8 7 -0.000005802 0.000011802 0.000003907 9 7 0.035477369 -0.020828669 0.031756434 10 6 -0.000003192 0.000000933 -0.000001072 11 6 -0.000003491 -0.000004608 0.000003296 12 6 -0.000006209 -0.000006837 0.000001798 13 6 -0.000001352 -0.000013074 0.000000932 14 6 0.000000984 -0.000008796 -0.000002015 15 6 -0.000003112 0.000003813 -0.000003161 16 6 -0.000023014 0.000010459 0.000000565 17 6 0.000029502 -0.000003776 -0.000004152 18 6 -0.000042402 0.000005629 -0.000008009 19 6 -0.034521114 0.020271393 -0.030902126 20 6 0.000093180 -0.000048058 0.000084103 21 6 -0.000080491 0.000049536 -0.000153066 22 6 0.000460693 -0.000214368 -0.000206692 23 6 -0.001132514 0.000664113 -0.001017503 24 6 -0.000086936 -0.000007842 0.000546458 25 6 -0.000142886 0.000081166 -0.000051834 26 6 0.000007646 0.000009112 0.000005945 27 6 -0.000003002 -0.000003016 -0.000002982 28 6 -0.000005982 0.000002330 0.000004208 29 6 0.000001931 -0.000000549 -0.000000671 30 6 -0.000000542 0.000000085 0.000000025 31 6 -0.000001242 0.000000947 0.000001618 32 1 -0.000001073 0.000001299 0.000001239 33 1 -0.000001363 0.000000946 0.000001518 34 1 -0.000004123 -0.000002260 0.000016079 35 1 0.000004075 0.000003702 0.000000983 36 1 0.000003165 -0.000001289 -0.000003856 37 1 -0.000013989 0.000005983 -0.000014345 38 1 -0.000011372 0.000002007 0.000018164 39 1 0.000014737 -0.000003986 -0.000013677 40 1 -0.000014953 0.000006081 -0.000006591 41 1 0.000000313 0.000001227 0.000002075 42 1 0.000000949 0.000000740 0.000000052 43 1 0.000000304 0.000000010 -0.000000298 44 1 -0.000000404 -0.000001121 -0.000001211 45 1 -0.000001519 -0.000000950 -0.000001282 46 1 0.000000631 -0.000000660 0.000001198 47 1 0.000000964 0.000000885 0.000000019 48 1 0.000002279 -0.000001601 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035477369 RMS 0.006044959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970768 RMS 0.003224523 Search for a local minimum. Step number 140 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313768 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59956 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93832 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83733 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86065 -0.00001 0.00000 -0.00001 -0.00001 1.86064 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96350 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 -0.00001 0.00000 -0.00001 -0.00001 1.91479 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91562 0.00001 0.00000 0.00001 0.00001 1.91562 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91643 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15482 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11212 -0.00001 0.00000 -0.00001 -0.00001 2.11211 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10782 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08015 0.00003 0.00000 0.00003 0.00003 2.08018 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10431 -0.00000 0.00000 -0.00000 -0.00000 -3.10431 D5 1.19084 -0.00000 0.00000 -0.00000 -0.00000 1.19083 D6 -0.92723 0.00000 0.00000 0.00000 0.00000 -0.92723 D7 -3.03074 -0.00000 0.00000 -0.00000 -0.00000 -3.03074 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04823 -0.00000 0.00000 -0.00000 -0.00000 3.04823 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12937 D12 -3.03840 0.00000 0.00000 0.00000 0.00000 -3.03840 D13 0.10610 0.00000 0.00000 0.00000 0.00000 0.10610 D14 -1.58797 0.00000 0.00000 0.00000 0.00000 -1.58797 D15 2.55501 0.00000 0.00000 0.00000 0.00000 2.55501 D16 0.50276 0.00000 0.00000 0.00000 0.00000 0.50276 D17 1.42452 0.00000 0.00000 0.00000 0.00000 1.42452 D18 -0.71568 0.00000 0.00000 0.00000 0.00000 -0.71568 D19 -2.76794 0.00000 0.00000 0.00000 0.00000 -2.76794 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12782 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D30 0.88143 0.00001 0.00000 0.00000 0.00000 0.88143 D31 3.00787 0.00000 0.00000 0.00000 0.00000 3.00787 D32 -1.16133 0.00000 0.00000 0.00000 0.00000 -1.16133 D33 3.01136 0.00000 0.00000 0.00000 0.00000 3.01136 D34 -1.14538 -0.00000 0.00000 -0.00000 -0.00000 -1.14538 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17268 0.00000 0.00000 0.00000 0.00000 -1.17268 D37 0.95376 -0.00000 0.00000 -0.00000 -0.00000 0.95376 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04922 0.00000 0.00000 0.00000 0.00000 -0.04922 D49 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D50 2.02693 0.00000 0.00000 0.00000 0.00000 2.02694 D51 -1.06779 0.00000 0.00000 0.00000 0.00000 -1.06779 D52 -2.15181 0.00000 0.00000 0.00000 0.00000 -2.15180 D53 1.03666 0.00000 0.00000 0.00000 0.00000 1.03666 D54 0.99804 -0.00000 0.00000 -0.00000 -0.00000 0.99803 D55 3.09728 -0.00000 0.00000 -0.00000 -0.00000 3.09728 D56 -1.08696 -0.00000 0.00000 -0.00000 -0.00000 -1.08696 D57 -1.12087 0.00001 0.00000 0.00001 0.00001 -1.12086 D58 0.97838 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07732 0.00000 0.00000 0.00000 0.00000 3.07733 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33551 0.00001 0.00000 0.00001 0.00001 2.33552 D64 -0.80338 0.00001 0.00000 0.00001 0.00001 -0.80337 D65 -1.81600 0.00001 0.00000 0.00001 0.00001 -1.81599 D66 1.32830 0.00001 0.00000 0.00001 0.00001 1.32831 D67 0.27296 0.00001 0.00000 0.00001 0.00001 0.27296 D68 -2.86593 0.00001 0.00000 0.00001 0.00001 -2.86592 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.09566 0.00000 0.00000 0.00000 0.00000 3.09566 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84605 0.00000 0.00000 0.00000 0.00000 2.84605 D74 -0.29501 0.00000 0.00000 0.00000 0.00000 -0.29501 D75 -0.31041 0.00001 0.00000 0.00001 0.00001 -0.31041 D76 2.83171 0.00001 0.00000 0.00001 0.00001 2.83172 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03714 0.00000 0.00000 0.00000 0.00000 -0.03713 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D81 -3.13185 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 0.00000 0.00000 0.00000 0.00000 -3.11075 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12728 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09786 -0.00000 0.00000 -0.00000 -0.00000 -3.09786 D102 0.02897 -0.00000 0.00000 -0.00000 -0.00000 0.02897 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03504 0.00000 0.00000 0.00000 0.00000 -0.03504 D106 3.09497 0.00000 0.00000 0.00000 0.00000 3.09497 D107 -3.13105 -0.00000 0.00000 -0.00000 -0.00000 -3.13105 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.977577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997732 7.963393 6.676839 2 9 0 -2.063994 10.763670 2.811660 3 9 0 2.429317 9.544263 0.020000 4 8 0 1.047293 8.400082 4.456556 5 7 0 1.087932 11.117087 5.117298 6 7 0 2.050388 10.816289 6.012932 7 7 0 2.794337 12.357621 4.529026 8 7 0 -0.522651 7.364793 6.468693 9 7 0 3.816195 4.330008 11.958313 10 6 0 3.047350 11.588229 5.618927 11 6 0 1.552679 12.026441 4.237250 12 6 0 -0.156925 10.396904 5.118743 13 6 0 -0.093874 9.162222 4.175725 14 6 0 -1.385983 8.298988 4.349923 15 6 0 -1.353410 7.072720 3.430810 16 6 0 -1.511645 7.858380 5.779761 17 6 0 -2.202776 7.296909 8.044484 18 6 0 -0.885178 7.047759 7.757267 19 6 0 3.018484 4.798535 11.244062 20 6 0 0.115984 6.480739 8.667196 21 6 0 -0.085270 6.466518 10.054564 22 6 0 0.861258 5.913971 10.902563 23 6 0 2.039127 5.369264 10.371782 24 6 0 2.255560 5.389336 8.987558 25 6 0 1.300479 5.940960 8.147176 26 6 0 0.035781 9.647502 2.741003 27 6 0 1.180855 9.352995 2.001737 28 6 0 1.318148 9.841767 0.709949 29 6 0 0.344846 10.630028 0.110769 30 6 0 -0.802655 10.931505 0.838322 31 6 0 -0.936723 10.439593 2.127358 32 1 0 3.992450 11.600979 6.143762 33 1 0 0.957058 12.408708 3.420190 34 1 0 0.910661 8.008521 5.338822 35 1 0 -2.250691 8.920536 4.099888 36 1 0 -2.740963 7.101879 8.961244 37 1 0 -0.980548 6.911532 10.478470 38 1 0 0.704424 5.907986 11.976463 39 1 0 3.170699 4.970113 8.581705 40 1 0 1.460021 5.954126 7.074269 41 1 0 1.963731 8.753394 2.449458 42 1 0 0.489443 10.996676 -0.899758 43 1 0 -1.595923 11.542946 0.420955 44 1 0 -0.967098 11.065667 4.822598 45 1 0 -0.325529 10.072210 6.147276 46 1 0 -0.459963 6.479586 3.636830 47 1 0 -2.236574 6.447313 3.586806 48 1 0 -1.327755 7.382368 2.382733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863437 0.000000 3 F 8.733013 5.428643 0.000000 4 O 4.634931 4.239380 4.785622 0.000000 5 N 5.391716 3.921162 5.500504 2.796489 0.000000 6 N 5.836377 5.213353 6.138150 3.044103 1.348689 7 N 7.580923 5.393831 5.327244 4.326607 2.190162 8 N 2.554931 5.225131 7.419558 2.754132 4.301157 9 N 9.355483 12.634473 13.100963 8.972663 10.015356 10 C 7.127526 5.889524 5.992307 3.938987 2.076759 11 C 6.570098 4.087447 4.971409 3.667968 1.348109 12 C 4.052138 3.015637 5.780383 2.424032 1.438170 13 C 4.015613 2.882132 4.876731 1.400710 2.470774 14 C 2.850420 2.983389 5.903852 2.437709 3.827637 15 C 3.746170 3.809382 5.661377 2.928724 5.016104 16 C 1.739032 4.189919 7.179710 2.931292 4.220880 17 C 1.716570 6.278547 9.534110 4.965196 5.830175 18 C 2.543343 6.297351 8.779733 4.056835 5.236604 19 C 8.189672 11.511726 12.200354 7.932652 9.010459 20 C 3.981835 7.575164 9.461009 4.720243 5.919643 21 C 4.704477 8.651042 10.792968 6.029848 6.883371 22 C 6.078543 9.876203 11.578774 6.911321 7.784156 23 C 6.764027 10.153357 11.168808 6.720081 7.845498 24 C 6.289855 9.256551 9.884873 5.572654 7.010663 25 C 4.972599 7.940147 8.961532 4.442077 6.001468 26 C 5.246830 2.379050 3.625401 2.349966 2.985546 27 C 6.422473 3.629742 2.350005 2.636668 3.581533 28 C 7.599927 4.087296 1.341355 4.023541 4.593928 29 C 7.835626 3.621490 2.352051 4.934771 5.084756 30 C 6.907700 2.348022 3.611058 4.787696 4.681709 31 C 5.574684 1.357953 4.070970 3.677104 3.673958 32 H 7.898028 6.963082 6.646347 4.665443 3.118334 33 H 6.782842 3.493310 4.683363 4.141411 2.136724 34 H 4.131326 4.777653 5.740618 0.974875 3.121487 35 H 2.848661 2.256442 6.239952 3.357795 4.123877 36 H 2.454923 7.189186 10.613336 6.027307 6.749686 37 H 4.430332 8.648283 11.310970 6.526206 7.120917 38 H 6.783560 10.734777 12.615657 7.929508 8.621482 39 H 7.116023 9.708797 9.735260 5.769782 7.356991 40 H 4.905779 7.329409 7.974418 3.606309 5.533927 41 H 6.565894 4.516079 2.597020 2.234531 3.670346 42 H 8.875022 4.510982 2.592020 5.978595 6.047946 43 H 7.342639 2.557701 4.511990 5.757627 5.425871 44 H 4.145574 2.310467 6.075792 3.361116 2.076689 45 H 3.445027 3.824489 6.738800 2.745759 2.037276 46 H 4.228901 4.648354 5.551725 2.575282 5.108246 47 H 3.525076 4.388801 6.639560 3.918362 5.933088 48 H 4.643895 3.487009 4.936790 3.313207 5.221257 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329096 6.300242 0.000000 9 N 8.974267 10.985494 7.627021 0.000000 10 C 1.321010 1.357889 5.595036 9.667509 0.000000 11 C 2.205726 1.317774 5.569317 11.134334 2.082090 12 C 2.418199 3.591953 3.339134 9.968582 3.454970 13 C 3.272480 4.321708 2.944876 9.960302 4.223225 14 C 4.572860 5.829207 2.471284 10.035091 5.664267 15 C 5.680450 6.807354 3.162941 10.342417 6.674157 16 C 4.635911 6.352085 1.302445 8.888746 5.892544 17 C 5.882401 7.933499 2.304463 7.768434 7.201568 18 C 5.085476 7.221842 1.375630 6.865703 6.375982 19 C 8.032142 10.113444 6.475298 1.168766 8.817196 20 C 5.439120 7.670447 2.454144 5.398950 6.631086 21 C 6.310018 8.574894 3.722456 4.838426 7.464591 22 C 7.025328 9.267114 4.866138 3.514997 8.055620 23 C 6.976373 9.140310 5.077298 2.599059 7.891874 24 C 6.192117 8.290101 4.238581 3.518970 7.099358 25 C 5.374587 7.516392 2.858043 4.842393 6.429249 26 C 4.016245 4.260446 4.406618 11.292745 4.595478 27 C 4.357408 4.244795 5.177700 11.459006 4.643720 28 C 5.441278 4.805622 6.533534 12.772839 5.489839 29 C 6.146471 5.339062 7.199827 13.860189 6.209789 30 C 5.910137 5.347284 6.670900 13.731997 6.173168 31 C 4.915528 4.834009 5.336013 12.512591 5.420632 32 H 2.098681 2.148337 6.199758 9.311665 1.081124 33 H 3.233185 2.146561 6.076511 12.097091 3.142762 34 H 3.104346 4.808189 1.935297 8.111181 4.178303 35 H 5.074731 6.119642 3.319291 10.937775 6.123178 36 H 6.741397 8.826491 3.347065 7.724119 8.050031 37 H 6.661435 8.905365 4.061210 5.644727 7.855611 38 H 7.840074 10.071239 5.827825 3.489049 8.841535 39 H 6.483168 8.434520 4.882638 3.496839 7.252084 40 H 5.011546 7.018789 2.507528 5.660671 6.031646 41 H 4.118422 4.243225 4.925907 10.649709 4.388172 42 H 7.089032 6.052801 8.277015 14.860745 7.027523 43 H 6.715194 6.067481 7.428594 14.643365 6.970004 44 H 3.253353 3.987947 4.074755 10.916384 4.125894 45 H 2.493328 4.192303 2.733546 9.159417 3.735476 46 H 5.545693 6.777741 2.967653 9.599651 6.506012 47 H 6.584230 7.818541 3.476287 10.545195 7.647116 48 H 6.031750 6.808183 4.164561 11.290211 6.877773 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304342 1.554895 0.000000 14 C 4.747877 2.550082 1.563669 0.000000 15 C 5.799574 3.915469 2.550950 1.532829 0.000000 16 C 5.398347 2.952340 2.506592 1.501453 2.481908 17 C 7.139114 4.728154 4.784784 3.914217 4.696560 18 C 6.566653 4.325382 4.233740 3.664201 4.351791 19 C 10.172838 8.885072 8.870734 8.898408 9.237548 20 C 7.241776 5.291724 5.235236 4.919428 5.470767 21 C 8.211989 6.309945 6.467429 6.131291 6.771246 22 C 9.070101 7.388231 7.530853 7.326355 7.878740 23 C 9.065711 7.595671 7.571482 7.521798 7.911268 24 C 8.192107 6.772263 6.550438 6.575299 6.836365 25 C 7.237692 5.581296 5.300298 5.215026 5.528843 26 C 3.193601 2.500477 1.520111 2.535454 3.005860 27 C 3.504724 3.548962 2.527361 3.635047 3.696540 28 C 4.155678 4.682038 3.803577 4.789771 4.712530 29 C 4.520695 5.038445 4.344054 5.138088 5.153755 30 C 4.277756 4.361739 3.843305 4.427387 4.681298 31 C 3.628616 3.091649 2.556928 3.118304 3.634343 32 H 3.125426 4.440470 5.149636 6.561139 7.512887 33 H 1.080963 2.858915 3.494992 4.821208 5.814736 34 H 4.215368 2.625366 1.921695 2.517313 3.105197 35 H 4.912345 2.757097 2.171640 1.093874 2.160371 36 H 8.062431 5.683244 5.844081 4.953113 5.701917 37 H 8.457680 6.446150 6.751028 6.296705 7.059357 38 H 9.902042 8.241398 8.489926 8.261405 8.866762 39 H 8.442987 7.246740 6.902454 7.053562 7.170790 40 H 6.703004 5.116334 4.594347 4.584777 4.737240 41 H 3.752066 3.784625 2.716778 3.877994 3.845926 42 H 5.346002 6.082752 5.428261 6.193053 6.127591 43 H 4.971074 5.045131 4.692793 5.099425 5.394531 44 H 2.759528 1.091479 2.191818 2.837851 4.246168 45 H 3.315853 1.091666 2.183748 2.738496 4.175245 46 H 5.931174 4.199199 2.760609 2.162461 1.092016 47 H 6.775558 4.719220 3.508378 2.175903 1.093365 48 H 5.770923 4.236038 2.811612 2.171041 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227127 1.371362 0.000000 19 C 7.729380 6.613677 5.696958 0.000000 20 C 3.589478 2.535853 1.466904 4.230196 0.000000 21 C 4.716542 3.035424 2.501054 3.718919 1.401962 22 C 5.971139 4.412418 3.772056 2.452436 2.423536 23 C 6.315880 5.208250 4.266684 1.430296 2.799905 24 C 5.529735 4.940140 3.758753 2.454162 2.423134 25 C 4.145985 3.757917 2.480752 3.721208 1.401717 26 C 3.850913 6.217986 5.724485 10.232841 6.719716 27 C 4.874104 7.224351 6.535191 10.466163 7.335676 28 C 6.135515 8.524589 7.894670 11.802240 8.721209 29 C 6.577694 8.974626 8.533144 12.849314 9.512172 30 C 5.862130 8.191422 7.934865 12.668617 9.052319 31 C 4.509239 6.818485 6.572904 11.427139 7.716877 32 H 6.665929 7.779370 6.864872 8.557741 6.900114 33 H 5.689249 7.582819 7.137496 11.107529 7.961111 34 H 2.466684 4.185748 3.161799 7.044061 3.747492 35 H 2.120457 4.265947 4.329935 9.787458 5.693335 36 H 3.493617 1.080801 2.212788 6.609681 2.938439 37 H 4.822495 2.750753 2.726280 4.587281 2.160713 38 H 6.863973 5.083441 4.650542 2.668739 3.409628 39 H 6.173923 5.880206 4.631032 2.672220 3.408898 40 H 3.759353 4.020008 2.676281 4.599062 2.149691 41 H 4.895937 7.126391 6.260855 9.700437 6.873092 42 H 7.646517 10.046681 9.613928 13.866700 10.585828 43 H 6.503840 8.747303 8.633269 13.561692 9.826345 44 H 3.391074 5.109892 4.976201 9.818198 6.080754 45 H 2.538303 3.850422 3.471683 8.060478 4.409489 46 H 2.756675 4.809660 4.181103 8.532029 5.063230 47 H 2.706600 4.538045 4.424878 9.432268 5.598750 48 H 3.435142 5.729607 5.403096 10.202409 6.510898 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.411981 1.402072 0.000000 24 C 2.788962 2.426225 1.401187 0.000000 25 C 2.415501 2.790305 2.412739 1.386619 0.000000 26 C 7.976308 9.012865 8.974715 7.879013 6.675673 27 C 8.647708 9.547446 9.309371 8.103534 7.030128 28 C 10.034128 10.932781 10.671181 9.445723 8.398151 29 C 10.788832 11.788583 11.654811 10.483943 9.353311 30 C 10.265957 11.368078 11.397416 10.318835 9.096595 31 C 8.907912 10.035846 10.125929 9.097148 7.840980 32 H 7.634453 8.049386 7.779839 7.049005 6.579984 33 H 8.967218 9.908416 9.952351 9.052805 8.018360 34 H 5.060422 5.945148 5.793945 4.688513 3.509076 35 H 6.794809 8.062261 8.387534 7.527615 6.153797 36 H 2.941384 4.260967 5.276441 5.281926 4.282954 37 H 1.085936 2.137108 3.392404 3.874571 3.402944 38 H 2.151574 1.085309 2.155610 3.407137 3.875541 39 H 3.874258 3.407458 2.155031 1.085331 2.151530 40 H 3.395972 3.875043 3.398679 2.147683 1.084783 41 H 8.201576 8.985140 8.615175 7.358586 6.388558 42 H 11.868016 12.855618 12.693183 11.503062 10.395434 43 H 10.993572 12.148547 12.261603 11.228870 9.973258 44 H 7.021629 8.176114 8.501755 7.742942 6.515930 45 H 5.322184 6.427454 6.749500 6.054629 4.869366 46 H 6.428676 7.406512 7.268965 6.098606 4.871601 47 H 6.816185 7.962494 8.091953 7.103992 5.793454 48 H 7.825570 8.918266 8.900190 7.774062 6.497235 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409852 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572259 5.487702 6.306587 7.116514 7.182543 33 H 2.989031 3.376311 3.750331 3.806675 3.456119 34 H 3.193797 3.607874 4.995328 5.875797 5.633275 35 H 2.757354 4.045339 5.007691 5.056901 4.096170 36 H 7.271995 8.299574 9.595168 10.015037 9.187216 37 H 8.269634 9.082258 10.454391 11.093832 10.446256 38 H 9.986230 10.563628 11.949295 12.775824 12.311183 39 H 8.112920 8.152613 9.440842 10.572457 10.549204 40 H 5.869130 6.112350 7.459119 8.461561 8.293433 41 H 2.145092 1.082991 2.151098 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711088 3.937538 4.861498 4.910429 3.989924 45 H 3.451612 4.469000 5.685008 6.099180 5.399169 46 H 3.329258 3.690839 4.799226 5.505178 5.269598 47 H 4.014996 4.757547 5.695145 6.020105 5.451446 48 H 2.668037 3.212733 3.980911 4.301943 3.906060 31 32 33 34 35 31 C 0.000000 32 H 6.463518 0.000000 33 H 3.022455 4.157388 0.000000 34 H 4.431302 4.801157 4.800516 0.000000 35 H 2.815123 7.094999 4.787378 3.515804 0.000000 36 H 7.816497 8.574320 8.517106 5.222863 5.213508 37 H 9.065881 8.093906 9.153829 5.585341 6.807031 38 H 10.965113 8.788726 10.748629 6.965132 8.935805 39 H 9.404505 7.112470 9.320630 4.985578 8.067466 40 H 7.094767 6.258274 7.434171 2.744833 5.604991 41 H 3.370408 5.086484 3.913698 3.164209 4.529151 42 H 3.392303 7.889703 4.568856 6.930107 6.067549 43 H 2.136292 7.998988 4.032700 6.554429 4.565118 44 H 2.767166 5.160344 2.733657 3.624722 2.602212 45 H 4.082680 4.580621 3.813300 2.537829 3.037170 46 H 4.264675 7.234456 6.099948 2.667026 3.062575 47 H 4.444986 8.479330 6.765004 3.925814 2.525923 48 H 3.092693 7.761869 5.617899 3.760457 2.483222 36 37 38 39 40 36 H 0.000000 37 H 2.331795 0.000000 38 H 4.731555 2.467837 0.000000 39 H 6.295731 4.959806 4.299594 0.000000 40 H 4.746186 4.296695 4.960299 2.483357 0.000000 41 H 8.201525 8.747929 10.022277 7.305781 5.429411 42 H 11.083517 12.178397 13.846951 11.550183 9.484432 43 H 9.693851 11.089738 13.060404 11.511762 9.210879 44 H 5.998884 7.017543 8.976272 8.270915 6.090056 45 H 4.751379 5.401682 7.237471 6.646913 4.583243 46 H 5.825770 6.875000 8.439906 6.317595 3.972208 47 H 5.437596 7.020551 8.906553 7.507978 5.105923 48 H 6.734437 8.116846 9.916815 8.030088 5.641107 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423591 5.905220 4.471876 0.000000 45 H 4.544651 7.153986 6.047125 1.775765 0.000000 46 H 3.529072 6.471947 6.104905 4.763965 4.384901 47 H 4.924849 6.946736 6.033119 4.946508 4.831975 48 H 3.566237 5.209624 4.607700 4.432799 4.734078 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343016 0.0740098 0.0660871 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0318744242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9775082224 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245588 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002456 -0.000013372 0.000003471 2 9 -0.000000943 -0.000001452 0.000000424 3 9 -0.000000657 0.000001382 0.000001831 4 8 -0.000003835 -0.000008699 -0.000000140 5 7 -0.000005390 0.000005171 0.000003898 6 7 0.000000887 -0.000003104 -0.000000793 7 7 -0.000002729 -0.000000350 0.000000575 8 7 0.000002020 -0.000001045 -0.000000466 9 7 -0.009855986 0.005787919 -0.008822498 10 6 -0.000000320 0.000000463 0.000001258 11 6 0.000000240 0.000001004 -0.000000897 12 6 0.000000057 -0.000002933 -0.000000049 13 6 0.000003264 -0.000003662 -0.000001412 14 6 -0.000000590 -0.000005221 -0.000004601 15 6 -0.000004964 -0.000001817 -0.000000013 16 6 0.000008818 0.000001968 0.000001078 17 6 -0.000005820 0.000008553 0.000002968 18 6 0.000010862 -0.000007287 -0.000000154 19 6 0.009589704 -0.005631327 0.008586442 20 6 -0.000025727 0.000015175 -0.000023093 21 6 0.000017848 -0.000022634 0.000041163 22 6 -0.000128304 0.000060548 0.000057466 23 6 0.000314252 -0.000184778 0.000282956 24 6 0.000024178 0.000002365 -0.000151488 25 6 0.000044483 -0.000012604 0.000015413 26 6 0.000004377 0.000008533 0.000002691 27 6 -0.000001673 -0.000004933 -0.000001376 28 6 0.000002716 0.000000316 -0.000000670 29 6 0.000000024 0.000000053 0.000000123 30 6 0.000000516 -0.000000380 -0.000000297 31 6 0.000001377 0.000000723 -0.000000206 32 1 -0.000001307 0.000001268 0.000001322 33 1 -0.000001200 0.000001582 0.000001280 34 1 0.000004950 0.000008472 -0.000000508 35 1 0.000003530 0.000005122 0.000001142 36 1 -0.000001479 0.000000111 0.000000129 37 1 0.000002117 -0.000004544 0.000003575 38 1 0.000001711 -0.000001691 -0.000005246 39 1 -0.000003515 0.000002315 0.000004359 40 1 0.000004175 -0.000002946 0.000001934 41 1 0.000001333 0.000001611 0.000000406 42 1 0.000000939 0.000000682 0.000000367 43 1 0.000000485 -0.000000045 -0.000000148 44 1 -0.000001118 -0.000001506 -0.000001625 45 1 -0.000000334 0.000002038 0.000000940 46 1 0.000000790 -0.000000519 -0.000000020 47 1 0.000000694 -0.000000560 -0.000001893 48 1 0.000002000 0.000000034 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009855986 RMS 0.001679422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438608 RMS 0.000895845 Search for a local minimum. Step number 141 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313867 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59956 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93832 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83733 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86065 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 0.00000 0.00000 0.00001 0.00001 1.91480 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91562 -0.00000 0.00000 -0.00001 -0.00001 1.91562 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11212 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09496 A53 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.13998 -0.00000 0.00000 -0.00001 -0.00001 -3.13998 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00846 D4 -3.10431 -0.00000 0.00000 -0.00000 -0.00000 -3.10431 D5 1.19083 -0.00000 0.00000 -0.00002 -0.00002 1.19082 D6 -0.92723 -0.00001 0.00000 -0.00002 -0.00002 -0.92725 D7 -3.03074 -0.00000 0.00000 -0.00001 -0.00001 -3.03076 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04823 -0.00000 0.00000 -0.00000 -0.00000 3.04822 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12937 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03840 0.00000 0.00000 0.00001 0.00001 -3.03839 D13 0.10610 0.00000 0.00000 0.00001 0.00001 0.10610 D14 -1.58797 0.00000 0.00000 0.00001 0.00001 -1.58796 D15 2.55501 0.00000 0.00000 0.00001 0.00001 2.55502 D16 0.50276 0.00000 0.00000 0.00001 0.00001 0.50277 D17 1.42452 0.00000 0.00000 0.00000 0.00000 1.42452 D18 -0.71568 0.00000 0.00000 0.00000 0.00000 -0.71568 D19 -2.76794 0.00000 0.00000 0.00000 0.00000 -2.76793 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12782 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13201 0.00000 0.00000 0.00001 0.00001 3.13202 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D30 0.88143 -0.00000 0.00000 -0.00000 -0.00000 0.88143 D31 3.00787 0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16133 -0.00000 0.00000 -0.00000 -0.00000 -1.16133 D33 3.01136 0.00000 0.00000 0.00000 0.00000 3.01136 D34 -1.14538 0.00000 0.00000 0.00001 0.00001 -1.14538 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17268 0.00000 0.00000 0.00000 0.00000 -1.17268 D37 0.95376 0.00000 0.00000 0.00001 0.00001 0.95376 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06774 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 0.00000 0.00000 0.00000 0.00000 1.09912 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04922 0.00000 0.00000 0.00001 0.00001 -0.04921 D49 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D50 2.02694 0.00000 0.00000 0.00001 0.00001 2.02695 D51 -1.06779 0.00000 0.00000 0.00000 0.00000 -1.06778 D52 -2.15180 0.00000 0.00000 0.00001 0.00001 -2.15179 D53 1.03666 0.00000 0.00000 0.00000 0.00000 1.03666 D54 0.99803 0.00000 0.00000 0.00001 0.00001 0.99804 D55 3.09728 0.00000 0.00000 0.00001 0.00001 3.09729 D56 -1.08696 0.00000 0.00000 0.00001 0.00001 -1.08695 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12087 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97838 D59 3.07733 -0.00000 0.00000 -0.00000 -0.00000 3.07732 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10017 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33552 0.00001 0.00000 0.00003 0.00003 2.33555 D64 -0.80337 0.00001 0.00000 0.00002 0.00002 -0.80335 D65 -1.81599 0.00001 0.00000 0.00003 0.00003 -1.81596 D66 1.32831 0.00001 0.00000 0.00002 0.00002 1.32833 D67 0.27296 0.00001 0.00000 0.00003 0.00003 0.27299 D68 -2.86592 0.00001 0.00000 0.00002 0.00002 -2.86590 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.09566 0.00000 0.00000 0.00000 0.00000 3.09566 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84605 0.00001 0.00000 0.00003 0.00003 2.84609 D74 -0.29501 0.00001 0.00000 0.00004 0.00004 -0.29497 D75 -0.31041 0.00001 0.00000 0.00004 0.00004 -0.31037 D76 2.83172 0.00001 0.00000 0.00004 0.00004 2.83175 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03713 0.00000 0.00000 0.00000 0.00000 -0.03713 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01026 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13773 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 -0.00000 0.00000 -0.00000 -0.00000 -3.11075 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01083 D92 -3.12728 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.09786 -0.00000 0.00000 -0.00000 -0.00000 -3.09787 D102 0.02897 -0.00000 0.00000 -0.00001 -0.00001 0.02896 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03504 0.00000 0.00000 0.00000 0.00000 -0.03504 D106 3.09497 0.00000 0.00000 0.00000 0.00000 3.09498 D107 -3.13105 -0.00000 0.00000 -0.00000 -0.00000 -3.13105 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D122 0.00141 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033019 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.113092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997194 7.962902 6.677440 2 9 0 -2.063908 10.763305 2.812276 3 9 0 2.429191 9.544181 0.020155 4 8 0 1.047671 8.399894 4.456845 5 7 0 1.088200 11.116892 5.117610 6 7 0 2.050757 10.816128 6.013151 7 7 0 2.794481 12.357526 4.529199 8 7 0 -0.522075 7.364496 6.469127 9 7 0 3.798722 4.340874 11.941820 10 6 0 3.047640 11.588130 5.619065 11 6 0 1.552815 12.026286 4.237533 12 6 0 -0.156610 10.396636 5.119160 13 6 0 -0.093570 9.161967 4.176124 14 6 0 -1.385616 8.298654 4.350426 15 6 0 -1.353051 7.072395 3.431299 16 6 0 -1.511142 7.858017 5.780267 17 6 0 -2.202123 7.296464 8.045024 18 6 0 -0.884517 7.047420 7.757712 19 6 0 3.019002 4.798748 11.243785 20 6 0 0.116719 6.480475 8.667556 21 6 0 -0.084532 6.466205 10.054999 22 6 0 0.861982 5.913770 10.902961 23 6 0 2.040038 5.369131 10.372003 24 6 0 2.256464 5.389267 8.987574 25 6 0 1.301285 5.940820 8.147378 26 6 0 0.035925 9.647265 2.741394 27 6 0 1.180942 9.352826 2.002013 28 6 0 1.318078 9.841616 0.710215 29 6 0 0.344669 10.629826 0.111138 30 6 0 -0.802776 10.931232 0.838809 31 6 0 -0.936686 10.439303 2.127854 32 1 0 3.992788 11.600923 6.143811 33 1 0 0.957097 12.408536 3.420535 34 1 0 0.911153 8.008330 5.339119 35 1 0 -2.250380 8.920158 4.100468 36 1 0 -2.740244 7.101382 8.961814 37 1 0 -0.979844 6.911119 10.478926 38 1 0 0.705184 5.907734 11.976856 39 1 0 3.171612 4.970157 8.581650 40 1 0 1.460739 5.954061 7.074462 41 1 0 1.963898 8.753267 2.449651 42 1 0 0.489144 10.996490 -0.899400 43 1 0 -1.596121 11.542630 0.421525 44 1 0 -0.966851 11.065352 4.823096 45 1 0 -0.325100 10.071924 6.147707 46 1 0 -0.459554 6.479308 3.637240 47 1 0 -2.236167 6.446936 3.587358 48 1 0 -1.327497 7.382057 2.383225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863412 0.000000 3 F 8.733014 5.428641 0.000000 4 O 4.634968 4.239369 4.785626 0.000000 5 N 5.391768 3.921145 5.500521 2.796486 0.000000 6 N 5.836436 5.213335 6.138165 3.044086 1.348691 7 N 7.580973 5.393821 5.327272 4.326596 2.190158 8 N 2.554936 5.225105 7.419585 2.754166 4.301169 9 N 9.328304 12.608197 13.079607 8.948116 9.991556 10 C 7.127584 5.889510 5.992328 3.938969 2.076758 11 C 6.570146 4.087440 4.971434 3.667968 1.348110 12 C 4.052186 3.015618 5.780390 2.424032 1.438166 13 C 4.015640 2.882117 4.876730 1.400711 2.470771 14 C 2.850422 2.983369 5.903841 2.437716 3.827637 15 C 3.746150 3.809374 5.661359 2.928730 5.016105 16 C 1.739043 4.189895 7.179712 2.931314 4.220896 17 C 1.716556 6.278515 9.534140 4.965253 5.830235 18 C 2.543325 6.297310 8.779765 4.056878 5.236635 19 C 8.188894 11.510963 12.199872 7.932020 9.009825 20 C 3.981784 7.575096 9.461045 4.720268 5.919649 21 C 4.704424 8.651014 10.793092 6.029955 6.883458 22 C 6.078422 9.876133 11.578924 6.911418 7.784210 23 C 6.763960 10.153274 11.168852 6.720075 7.845470 24 C 6.289772 9.256361 9.884723 5.572482 7.010503 25 C 4.972570 7.940038 8.961481 4.442004 6.001384 26 C 5.246841 2.379048 3.625396 2.349965 2.985547 27 C 6.422486 3.629743 2.350001 2.636672 3.581547 28 C 7.599928 4.087297 1.341352 4.023545 4.593942 29 C 7.835614 3.621492 2.352049 4.934772 5.084765 30 C 6.907681 2.348026 3.611055 4.787694 4.681709 31 C 5.574674 1.357955 4.070966 3.677100 3.673953 32 H 7.898089 6.963067 6.646367 4.665422 3.118334 33 H 6.782884 3.493314 4.683394 4.141420 2.136726 34 H 4.131385 4.777636 5.740614 0.974867 3.121468 35 H 2.848658 2.256414 6.239932 3.357799 4.123874 36 H 2.454915 7.189154 10.613368 6.027369 6.749755 37 H 4.430265 8.648240 11.311076 6.526310 7.121028 38 H 6.783445 10.734709 12.615810 7.929610 8.621559 39 H 7.115947 9.708600 9.735095 5.769595 7.356800 40 H 4.905735 7.329270 7.974341 3.606195 5.533794 41 H 6.565920 4.516079 2.597016 2.234541 3.670365 42 H 8.875005 4.510985 2.592019 5.978597 6.047956 43 H 7.342610 2.557706 4.511988 5.757624 5.425868 44 H 4.145610 2.310447 6.075797 3.361117 2.076687 45 H 3.445095 3.824470 6.738808 2.745760 2.037271 46 H 4.228886 4.648349 5.551720 2.575292 5.108250 47 H 3.525041 4.388789 6.639535 3.918372 5.933091 48 H 4.643872 3.487008 4.936758 3.313203 5.221250 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329104 6.300254 0.000000 9 N 8.951727 10.964587 7.600128 0.000000 10 C 1.321009 1.357890 5.595047 9.646973 0.000000 11 C 2.205730 1.317772 5.569333 11.111512 2.082093 12 C 2.418194 3.591946 3.339139 9.943118 3.454964 13 C 3.272470 4.321701 2.944891 9.934733 4.223215 14 C 4.572854 5.829203 2.471286 10.008529 5.664261 15 C 5.680441 6.807350 3.162949 10.316537 6.674148 16 C 4.635923 6.352097 1.302439 8.861698 5.892556 17 C 5.882476 7.933562 2.304482 7.741490 7.201644 18 C 5.085517 7.221879 1.375628 6.838485 6.376026 19 C 8.031556 10.112922 6.474537 1.142307 8.816689 20 C 5.439141 7.670471 2.454106 5.371764 6.631118 21 C 6.310137 8.575013 3.722478 4.812150 7.464726 22 C 7.025421 9.267220 4.866117 3.489652 8.055744 23 C 6.976352 9.140306 5.077237 2.571888 7.891871 24 C 6.191957 8.289946 4.238441 3.493603 7.099205 25 C 5.374501 7.516313 2.857975 4.816099 6.429170 26 C 4.016240 4.260445 4.406630 11.267842 4.595473 27 C 4.357414 4.244808 5.177725 11.435567 4.643727 28 C 5.441289 4.805644 6.533556 12.749930 5.489854 29 C 6.146478 5.339081 7.199837 13.836417 6.209802 30 C 5.910137 5.347294 6.670898 13.707059 6.173173 31 C 4.915521 4.834009 5.336009 12.487148 5.420628 32 H 2.098681 2.148339 6.199769 9.293164 1.081124 33 H 3.233189 2.146559 6.076530 12.073704 3.142764 34 H 3.104311 4.808159 1.935351 8.086035 4.178266 35 H 5.074725 6.119634 3.319287 10.910925 6.123171 36 H 6.741486 8.826567 3.347087 7.697981 8.050122 37 H 6.661590 8.905511 4.061230 5.619690 7.855782 38 H 7.840196 10.071374 5.827812 3.467890 8.841692 39 H 6.482968 8.434322 4.882512 3.475631 7.251885 40 H 5.011407 7.018660 2.507450 5.635576 6.031514 41 H 4.118431 4.243238 4.925945 10.627186 4.388181 42 H 7.089043 6.052824 8.277025 14.837367 7.027540 43 H 6.715192 6.067489 7.428585 14.618031 6.970007 44 H 3.253352 3.987944 4.074750 10.890617 4.125893 45 H 2.493319 4.192293 2.733546 9.133596 3.735467 46 H 5.545685 6.777741 2.967668 9.574543 6.506004 47 H 6.584226 7.818539 3.476294 10.519145 7.647111 48 H 6.031734 6.808171 4.164567 11.264709 6.877756 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304343 1.554895 0.000000 14 C 4.747880 2.550086 1.563673 0.000000 15 C 5.799578 3.915473 2.550954 1.532829 0.000000 16 C 5.398364 2.952356 2.506605 1.501454 2.481904 17 C 7.139171 4.728199 4.784817 3.914221 4.696551 18 C 6.566685 4.325396 4.233755 3.664190 4.351781 19 C 10.172245 8.884362 8.870040 8.897663 9.236842 20 C 7.241788 5.291704 5.235225 4.919390 5.470739 21 C 8.212084 6.309991 6.467487 6.131301 6.771263 22 C 9.070172 7.388231 7.530883 7.326328 7.878738 23 C 9.065695 7.595619 7.571447 7.521742 7.911228 24 C 8.191949 6.772097 6.550265 6.575137 6.836206 25 C 7.237613 5.581205 5.300214 5.214947 5.528776 26 C 3.193607 2.500479 1.520110 2.535451 3.005857 27 C 3.504743 3.548971 2.527364 3.635044 3.696532 28 C 4.155702 4.682045 3.803577 4.789762 4.712516 29 C 4.520713 5.038446 4.344050 5.138074 5.153740 30 C 4.277766 4.361735 3.843299 4.427372 4.681285 31 C 3.628619 3.091643 2.556920 3.118291 3.634336 32 H 3.125428 4.440464 5.149624 6.561132 7.512875 33 H 1.080963 2.858919 3.495001 4.821218 5.814749 34 H 4.215351 2.625357 1.921692 2.517330 3.105216 35 H 4.912343 2.757099 2.171641 1.093875 2.160374 36 H 8.062497 5.683295 5.844118 4.953118 5.701907 37 H 8.457794 6.446210 6.751082 6.296699 7.059344 38 H 9.902135 8.241415 8.489962 8.261379 8.866753 39 H 8.442796 7.246555 6.902270 7.053401 7.170640 40 H 6.702877 5.116199 4.594224 4.584673 4.737164 41 H 3.752088 3.784640 2.716785 3.877997 3.845921 42 H 5.346022 6.082754 5.428257 6.193038 6.127574 43 H 4.971080 5.045124 4.692785 5.099407 5.394518 44 H 2.759528 1.091479 2.191818 2.837852 4.246170 45 H 3.315850 1.091666 2.183751 2.738504 4.175252 46 H 5.931184 4.199204 2.760615 2.162462 1.092016 47 H 6.775563 4.719227 3.508384 2.175906 1.093365 48 H 5.770920 4.236037 2.811609 2.171038 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433500 0.000000 18 C 2.227110 1.371370 0.000000 19 C 7.728606 6.612926 5.696199 0.000000 20 C 3.589428 2.535825 1.466872 4.229469 0.000000 21 C 4.716534 3.035378 2.501062 3.718272 1.402035 22 C 5.971081 4.412299 3.772003 2.451972 2.423552 23 C 6.315812 5.208202 4.266637 1.429584 2.799890 24 C 5.529593 4.940121 3.758695 2.453704 2.423150 25 C 4.145915 3.757940 2.480752 3.720566 1.401788 26 C 3.850918 6.218007 5.724496 10.232180 6.719708 27 C 4.874113 7.224385 6.535219 10.465583 7.335696 28 C 6.135517 8.524613 7.894692 11.801684 8.721227 29 C 6.577688 8.974630 8.533148 12.848709 9.512169 30 C 5.862119 8.191413 7.934854 12.667946 9.052292 31 C 4.509230 6.818480 6.572891 11.426439 7.716844 32 H 6.665941 7.779454 6.864923 8.557312 6.900159 33 H 5.689268 7.582866 7.137522 11.106916 7.961117 34 H 2.466722 4.185828 3.161862 7.043403 3.747527 35 H 2.120457 4.265938 4.329915 9.786693 5.693285 36 H 3.493627 1.080803 2.212803 6.608965 2.938426 37 H 4.822478 2.750697 2.726292 4.586708 2.160779 38 H 6.863922 5.083336 4.650506 2.668520 3.409661 39 H 6.173788 5.880195 4.630990 2.672009 3.408931 40 H 3.759264 4.020023 2.676282 4.598498 2.149756 41 H 4.895955 7.126444 6.260902 9.699910 6.873136 42 H 7.646509 10.046682 9.613932 13.866114 10.585827 43 H 6.503823 8.747279 8.633246 13.560996 9.826304 44 H 3.391081 5.109916 4.976197 9.817464 6.080715 45 H 2.538325 3.850481 3.471698 8.059740 4.409461 46 H 2.756671 4.809662 4.181105 8.531363 5.063217 47 H 2.706595 4.538022 4.424861 9.431553 5.598715 48 H 3.435136 5.729596 5.403085 10.201718 6.510870 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789167 2.426600 1.401388 0.000000 25 C 2.415685 2.790511 2.412787 1.386545 0.000000 26 C 7.976369 9.012909 8.974692 7.878839 6.675592 27 C 8.647808 9.547550 9.309383 8.103370 7.030062 28 C 10.034226 10.932889 10.671199 9.445562 8.398088 29 C 10.788898 11.788648 11.654807 10.483774 9.353237 30 C 10.265988 11.368091 11.397383 10.318658 9.096509 31 C 8.907935 10.035843 10.125884 9.096968 7.840888 32 H 7.634610 8.049544 7.779851 7.048864 6.579912 33 H 8.967297 9.908468 9.952332 9.052648 8.018283 34 H 5.060540 5.945245 5.793935 4.688345 3.509006 35 H 6.794793 8.062200 8.387468 7.527459 6.153719 36 H 2.941310 4.260810 5.276402 5.281959 4.283009 37 H 1.085931 2.137016 3.392469 3.874772 3.403109 38 H 2.151529 1.085299 2.155802 3.407504 3.875737 39 H 3.874453 3.407826 2.155227 1.085321 2.151487 40 H 3.396138 3.875246 3.398751 2.147596 1.084781 41 H 8.201710 8.985289 8.615210 7.358433 6.388506 42 H 11.868085 12.855690 12.693186 11.502896 10.395363 43 H 10.993581 12.148532 12.261556 11.228690 9.973166 44 H 7.021642 8.176074 8.501688 7.742776 6.515837 45 H 5.322219 6.427429 6.749430 6.054469 4.869274 46 H 6.428720 7.406550 7.268940 6.098444 4.871537 47 H 6.816178 7.962464 8.091910 7.103853 5.793402 48 H 7.825590 8.918273 8.900154 7.773893 6.497163 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824712 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572252 5.487705 6.306600 7.116526 7.182546 33 H 2.989048 3.376341 3.750363 3.806702 3.456138 34 H 3.193791 3.607870 4.995325 5.875791 5.633267 35 H 2.757346 4.045329 5.007673 5.056876 4.096144 36 H 7.272018 8.299610 9.595193 10.015042 9.187205 37 H 8.269684 9.082345 10.454471 11.093878 10.446268 38 H 9.986278 10.563735 11.949404 12.775890 12.311197 39 H 8.112734 8.152433 9.440666 10.572276 10.549017 40 H 5.869014 6.112252 7.459026 8.461458 8.293317 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386643 2.167076 1.085048 44 H 2.711090 3.937546 4.861503 4.910429 3.989918 45 H 3.451614 4.469009 5.685015 6.099181 5.399165 46 H 3.329262 3.690840 4.799225 5.505176 5.269596 47 H 4.014992 4.757536 5.695125 6.020082 5.451425 48 H 2.668028 3.212713 3.980886 4.301921 3.906046 31 32 33 34 35 31 C 0.000000 32 H 6.463512 0.000000 33 H 3.022469 4.157390 0.000000 34 H 4.431293 4.801118 4.800509 0.000000 35 H 2.815102 7.094991 4.787380 3.515817 0.000000 36 H 7.816492 8.574423 8.517159 5.222947 5.213501 37 H 9.065889 8.094107 9.153919 5.585460 6.806998 38 H 10.965113 8.788923 10.748699 6.965234 8.935745 39 H 9.404315 7.112274 9.320443 4.985396 8.067309 40 H 7.094644 6.258150 7.434049 2.744719 5.604888 41 H 3.370409 5.086488 3.913727 3.164211 4.529149 42 H 3.392302 7.889720 4.568883 6.930101 6.067522 43 H 2.136292 7.998991 4.032713 6.554420 4.565089 44 H 2.767160 5.160344 2.733660 3.624715 2.602210 45 H 4.082674 4.580613 3.813300 2.537824 3.037179 46 H 4.264675 7.234445 6.099968 2.667046 3.062577 47 H 4.444974 8.479323 6.765016 3.925842 2.525927 48 H 3.092685 7.761848 5.617907 3.760463 2.483222 36 37 38 39 40 36 H 0.000000 37 H 2.331702 0.000000 38 H 4.731410 2.467771 0.000000 39 H 6.295766 4.959998 4.299970 0.000000 40 H 4.746230 4.296834 4.960492 2.483297 0.000000 41 H 8.201582 8.748051 10.022428 7.305608 5.429328 42 H 11.083517 12.178443 13.847024 11.550005 9.484332 43 H 9.693824 11.089725 13.060388 11.511573 9.210758 44 H 5.998914 7.017567 8.976247 8.270732 6.089921 45 H 4.751445 5.401743 7.237467 6.646735 4.583109 46 H 5.825771 6.875015 8.439935 6.317443 3.972141 47 H 5.437570 7.020507 8.906512 7.507855 5.105872 48 H 6.734424 8.116836 9.916813 8.029926 5.641023 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423603 5.905220 4.471867 0.000000 45 H 4.544666 7.153987 6.047118 1.775765 0.000000 46 H 3.529076 6.471944 6.104903 4.763969 4.384907 47 H 4.924843 6.946708 6.033097 4.946512 4.831987 48 H 3.566218 5.209601 4.607689 4.432799 4.734080 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344480 0.0740641 0.0661398 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9185271278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8641799865 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000543 0.000222 -0.000336 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156631 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003662 0.000002491 -0.000029587 2 9 0.000001927 0.000000454 -0.000004531 3 9 0.000007215 -0.000000279 -0.000003893 4 8 0.000000760 0.000001676 -0.000014291 5 7 0.000001765 0.000007502 0.000004797 6 7 -0.000000291 0.000001720 -0.000005650 7 7 0.000005782 0.000003752 0.000000893 8 7 -0.000005801 0.000011801 0.000003910 9 7 0.035477627 -0.020827990 0.031756621 10 6 -0.000003195 0.000000943 -0.000001066 11 6 -0.000003530 -0.000004528 0.000003358 12 6 -0.000006188 -0.000006710 0.000001816 13 6 -0.000001346 -0.000012932 0.000000966 14 6 0.000000998 -0.000008680 -0.000001972 15 6 -0.000003070 0.000003839 -0.000003190 16 6 -0.000023032 0.000010316 0.000000518 17 6 0.000029462 -0.000003912 -0.000004197 18 6 -0.000042393 0.000005720 -0.000007969 19 6 -0.034521370 0.020270716 -0.030902308 20 6 0.000093193 -0.000048067 0.000084091 21 6 -0.000080455 0.000049613 -0.000153058 22 6 0.000460698 -0.000214366 -0.000206690 23 6 -0.001132522 0.000664102 -0.001017511 24 6 -0.000086949 -0.000007866 0.000546456 25 6 -0.000142941 0.000081049 -0.000051846 26 6 0.000007485 0.000008755 0.000005806 27 6 -0.000002889 -0.000002794 -0.000002894 28 6 -0.000005977 0.000002338 0.000004211 29 6 0.000001943 -0.000000527 -0.000000662 30 6 -0.000000534 0.000000101 0.000000032 31 6 -0.000001279 0.000000882 0.000001591 32 1 -0.000001071 0.000001296 0.000001237 33 1 -0.000001343 0.000000902 0.000001483 34 1 -0.000004149 -0.000002327 0.000016047 35 1 0.000004021 0.000003647 0.000001039 36 1 0.000003170 -0.000001288 -0.000003852 37 1 -0.000013977 0.000006008 -0.000014347 38 1 -0.000011361 0.000002027 0.000018166 39 1 0.000014734 -0.000003992 -0.000013677 40 1 -0.000014943 0.000006107 -0.000006591 41 1 0.000000302 0.000001206 0.000002066 42 1 0.000000946 0.000000735 0.000000050 43 1 0.000000300 0.000000003 -0.000000302 44 1 -0.000000387 -0.000001095 -0.000001207 45 1 -0.000001549 -0.000000972 -0.000001293 46 1 0.000000639 -0.000000652 0.000001188 47 1 0.000000971 0.000000878 0.000000029 48 1 0.000002266 -0.000001601 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035477627 RMS 0.006044961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970786 RMS 0.003224524 Search for a local minimum. Step number 142 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313769 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86065 -0.00001 0.00000 -0.00001 -0.00001 1.86064 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 -0.00001 0.00000 -0.00001 -0.00001 1.91479 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91562 0.00001 0.00000 0.00001 0.00001 1.91562 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89418 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14724 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11212 -0.00001 0.00000 -0.00001 -0.00001 2.11211 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07662 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09496 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08015 0.00003 0.00000 0.00003 0.00003 2.08018 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D3 0.00846 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10431 -0.00000 0.00000 -0.00000 -0.00000 -3.10431 D5 1.19082 -0.00000 0.00000 -0.00000 -0.00000 1.19082 D6 -0.92725 0.00000 0.00000 0.00000 0.00000 -0.92725 D7 -3.03076 -0.00000 0.00000 -0.00000 -0.00000 -3.03076 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04822 -0.00000 0.00000 -0.00000 -0.00000 3.04822 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03839 0.00000 0.00000 0.00000 0.00000 -3.03839 D13 0.10610 0.00000 0.00000 0.00000 0.00000 0.10611 D14 -1.58796 0.00000 0.00000 0.00000 0.00000 -1.58796 D15 2.55502 0.00000 0.00000 0.00000 0.00000 2.55503 D16 0.50277 0.00000 0.00000 0.00000 0.00000 0.50277 D17 1.42452 0.00000 0.00000 0.00000 0.00000 1.42452 D18 -0.71568 0.00000 0.00000 0.00000 0.00000 -0.71567 D19 -2.76793 0.00000 0.00000 0.00000 0.00000 -2.76793 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14065 D30 0.88143 0.00001 0.00000 0.00000 0.00000 0.88144 D31 3.00788 0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16133 0.00000 0.00000 0.00000 0.00000 -1.16132 D33 3.01136 0.00000 0.00000 0.00000 0.00000 3.01137 D34 -1.14538 -0.00000 0.00000 -0.00000 -0.00000 -1.14538 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17268 0.00000 0.00000 0.00000 0.00000 -1.17268 D37 0.95376 -0.00000 0.00000 -0.00000 -0.00000 0.95376 D38 3.06774 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04245 0.00000 0.00000 0.00000 0.00000 1.04245 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04921 0.00000 0.00000 0.00000 0.00000 -0.04920 D49 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D50 2.02695 0.00000 0.00000 0.00000 0.00000 2.02695 D51 -1.06778 0.00000 0.00000 0.00000 0.00000 -1.06778 D52 -2.15179 0.00000 0.00000 0.00000 0.00000 -2.15179 D53 1.03666 0.00000 0.00000 0.00000 0.00000 1.03666 D54 0.99804 -0.00000 0.00000 -0.00000 -0.00000 0.99804 D55 3.09729 -0.00000 0.00000 -0.00000 -0.00000 3.09728 D56 -1.08695 -0.00000 0.00000 -0.00000 -0.00000 -1.08696 D57 -1.12087 0.00001 0.00000 0.00000 0.00000 -1.12086 D58 0.97838 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07732 0.00000 0.00000 0.00000 0.00000 3.07733 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08377 D61 -1.10017 -0.00000 0.00000 -0.00000 -0.00000 -1.10017 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33555 0.00001 0.00000 0.00001 0.00001 2.33556 D64 -0.80335 0.00001 0.00000 0.00001 0.00001 -0.80334 D65 -1.81596 0.00001 0.00000 0.00001 0.00001 -1.81595 D66 1.32833 0.00001 0.00000 0.00001 0.00001 1.32834 D67 0.27299 0.00001 0.00000 0.00001 0.00001 0.27300 D68 -2.86590 0.00001 0.00000 0.00001 0.00001 -2.86590 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.09566 0.00000 0.00000 0.00000 0.00000 3.09567 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84609 0.00000 0.00000 0.00000 0.00000 2.84609 D74 -0.29497 0.00000 0.00000 0.00000 0.00000 -0.29497 D75 -0.31037 0.00001 0.00000 0.00001 0.00001 -0.31037 D76 2.83175 0.00001 0.00000 0.00001 0.00001 2.83176 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03713 0.00000 0.00000 0.00000 0.00000 -0.03713 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10393 0.00000 0.00000 0.00000 0.00000 3.10393 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00334 D83 0.01026 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13773 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 0.00000 0.00000 0.00000 0.00000 -3.11075 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01083 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09787 -0.00000 0.00000 -0.00000 -0.00000 -3.09787 D102 0.02896 -0.00000 0.00000 -0.00000 -0.00000 0.02896 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03504 0.00000 0.00000 0.00000 0.00000 -0.03504 D106 3.09498 0.00000 0.00000 0.00000 0.00000 3.09498 D107 -3.13105 -0.00000 0.00000 -0.00000 -0.00000 -3.13105 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D121 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.977106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997751 7.963351 6.676821 2 9 0 -2.063978 10.763706 2.811686 3 9 0 2.429283 9.544230 0.019975 4 8 0 1.047289 8.400063 4.456545 5 7 0 1.087957 11.117067 5.117302 6 7 0 2.050424 10.816245 6.012917 7 7 0 2.794369 12.357587 4.529019 8 7 0 -0.522656 7.364804 6.468695 9 7 0 3.816212 4.330080 11.958333 10 6 0 3.047390 11.588178 5.618906 11 6 0 1.552702 12.026426 4.237259 12 6 0 -0.156905 10.396893 5.118752 13 6 0 -0.093872 9.162217 4.175726 14 6 0 -1.385988 8.298995 4.349923 15 6 0 -1.353432 7.072732 3.430803 16 6 0 -1.511652 7.858379 5.779758 17 6 0 -2.202796 7.296868 8.044468 18 6 0 -0.885190 7.047748 7.757262 19 6 0 3.018495 4.798591 11.244078 20 6 0 0.115976 6.480742 8.667196 21 6 0 -0.085312 6.466461 10.054560 22 6 0 0.861222 5.913930 10.902562 23 6 0 2.039131 5.369302 10.371793 24 6 0 2.255598 5.389433 8.987574 25 6 0 1.300511 5.941040 8.147188 26 6 0 0.035780 9.647506 2.741005 27 6 0 1.180840 9.352979 2.001726 28 6 0 1.318128 9.841752 0.709937 29 6 0 0.344833 10.630031 0.110770 30 6 0 -0.802655 10.931527 0.838337 31 6 0 -0.936718 10.439614 2.127373 32 1 0 3.992498 11.600911 6.143726 33 1 0 0.957072 12.408713 3.420213 34 1 0 0.910662 8.008513 5.338816 35 1 0 -2.250691 8.920554 4.099894 36 1 0 -2.740989 7.101821 8.961220 37 1 0 -0.980623 6.911413 10.478460 38 1 0 0.704360 5.907898 11.976459 39 1 0 3.170768 4.970270 8.581729 40 1 0 1.460080 5.954249 7.074286 41 1 0 1.963710 8.753363 2.449437 42 1 0 0.489425 10.996680 -0.899757 43 1 0 -1.595918 11.542982 0.420979 44 1 0 -0.967074 11.065665 4.822618 45 1 0 -0.325504 10.072194 6.147285 46 1 0 -0.459992 6.479586 3.636819 47 1 0 -2.236603 6.447335 3.586797 48 1 0 -1.327774 7.382385 2.382728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863454 0.000000 3 F 8.733011 5.428643 0.000000 4 O 4.634943 4.239381 4.785622 0.000000 5 N 5.391756 3.921151 5.500519 2.796491 0.000000 6 N 5.836424 5.213343 6.138151 3.044093 1.348689 7 N 7.580964 5.393813 5.327264 4.326608 2.190162 8 N 2.554931 5.225124 7.419558 2.754131 4.301141 9 N 9.355486 12.634450 13.100966 8.972654 10.015301 10 C 7.127572 5.889509 5.992312 3.938980 2.076759 11 C 6.570135 4.087431 4.971436 3.667974 1.348109 12 C 4.052174 3.015631 5.780392 2.424032 1.438170 13 C 4.015628 2.882132 4.876731 1.400710 2.470774 14 C 2.850419 2.983394 5.903843 2.437709 3.827637 15 C 3.746147 3.809393 5.661359 2.928723 5.016105 16 C 1.739032 4.189921 7.179705 2.931296 4.220884 17 C 1.716570 6.278554 9.534112 4.965208 5.830204 18 C 2.543344 6.297349 8.779736 4.056842 5.236607 19 C 8.189674 11.511705 12.200358 7.932645 9.010410 20 C 3.981836 7.575155 9.461014 4.720246 5.919628 21 C 4.704477 8.651049 10.792995 6.029874 6.883401 22 C 6.078543 9.876203 11.578799 6.911340 7.784168 23 C 6.764029 10.153340 11.168812 6.720076 7.845457 24 C 6.289858 9.256519 9.884854 5.572624 7.010576 25 C 4.972603 7.940118 8.961512 4.442045 6.001387 26 C 5.246840 2.379050 3.625401 2.349966 2.985544 27 C 6.422477 3.629742 2.350005 2.636668 3.581543 28 C 7.599928 4.087296 1.341355 4.023541 4.593938 29 C 7.835629 3.621490 2.352051 4.934771 5.084762 30 C 6.907707 2.348022 3.611058 4.787696 4.681708 31 C 5.574694 1.357953 4.070970 3.677104 3.673953 32 H 7.898076 6.963067 6.646345 4.665432 3.118334 33 H 6.782873 3.493293 4.683405 4.141424 2.136724 34 H 4.131342 4.777652 5.740619 0.974875 3.121475 35 H 2.848665 2.256446 6.239941 3.357794 4.123877 36 H 2.454922 7.189194 10.613338 6.027320 6.749721 37 H 4.430331 8.648308 11.311017 6.526253 7.120995 38 H 6.783559 10.734785 12.615695 7.929539 8.621520 39 H 7.116027 9.708752 9.735222 5.769731 7.356865 40 H 4.905785 7.329366 7.974373 3.606241 5.533800 41 H 6.565896 4.516079 2.597020 2.234531 3.670360 42 H 8.875023 4.510982 2.592020 5.978595 6.047953 43 H 7.342646 2.557701 4.511990 5.757627 5.425868 44 H 4.145609 2.310460 6.075804 3.361117 2.076689 45 H 3.445074 3.824487 6.738807 2.745757 2.037277 46 H 4.228876 4.648365 5.551713 2.575282 5.108248 47 H 3.525039 4.388810 6.639539 3.918362 5.933089 48 H 4.643876 3.487023 4.936766 3.313203 5.221255 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329078 6.300229 0.000000 9 N 8.974202 10.985433 7.627021 0.000000 10 C 1.321010 1.357889 5.595021 9.667441 0.000000 11 C 2.205726 1.317774 5.569303 11.134281 2.082090 12 C 2.418199 3.591952 3.339114 9.968537 3.454970 13 C 3.272474 4.321706 2.944870 9.960285 4.223219 14 C 4.572857 5.829205 2.471285 10.035092 5.664264 15 C 5.680443 6.807351 3.162955 10.342442 6.674150 16 C 4.635916 6.352089 1.302445 8.888746 5.892549 17 C 5.882439 7.933531 2.304462 7.768438 7.201607 18 C 5.085483 7.221849 1.375631 6.865704 6.375991 19 C 8.032083 10.113391 6.475298 1.168766 8.817136 20 C 5.439106 7.670437 2.454144 5.398951 6.631076 21 C 6.310061 8.574937 3.722461 4.838426 7.464639 22 C 7.025348 9.267137 4.866141 3.514997 8.055647 23 C 6.976325 9.140269 5.077298 2.599059 7.891828 24 C 6.192008 8.290004 4.238578 3.518970 7.099247 25 C 5.374487 7.516305 2.858038 4.842393 6.429150 26 C 4.016236 4.260440 4.406614 11.292733 4.595467 27 C 4.357405 4.244804 5.177698 11.459002 4.643718 28 C 5.441276 4.805632 6.533532 12.772836 5.489838 29 C 6.146467 5.339064 7.199824 13.860181 6.209784 30 C 5.910129 5.347276 6.670895 13.731983 6.173158 31 C 4.915518 4.833998 5.336008 12.512575 5.420619 32 H 2.098681 2.148337 6.199743 9.311590 1.081124 33 H 3.233185 2.146561 6.076500 12.097044 3.142762 34 H 3.104324 4.808178 1.935300 8.111171 4.178284 35 H 5.074730 6.119638 3.319290 10.937771 6.123175 36 H 6.741445 8.826533 3.347065 7.724126 8.050081 37 H 6.661534 8.905461 4.061220 5.644726 7.855717 38 H 7.840127 10.071295 5.827830 3.489049 8.841598 39 H 6.483007 8.434370 4.882631 3.496840 7.251914 40 H 5.011388 7.018650 2.507518 5.660671 6.031488 41 H 4.118420 4.243240 4.925906 10.649709 4.388174 42 H 7.089029 6.052805 8.277012 14.860738 7.027519 43 H 6.715186 6.067469 7.428589 14.643348 6.969992 44 H 3.253355 3.987947 4.074733 10.916334 4.125896 45 H 2.493331 4.192304 2.733520 9.159364 3.735479 46 H 5.545686 6.777742 2.967669 9.599682 6.506005 47 H 6.584226 7.818538 3.476306 10.545234 7.647112 48 H 6.031740 6.808177 4.164572 11.290234 6.877762 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304343 1.554895 0.000000 14 C 4.747877 2.550082 1.563669 0.000000 15 C 5.799575 3.915469 2.550951 1.532829 0.000000 16 C 5.398350 2.952342 2.506594 1.501453 2.481907 17 C 7.139140 4.728175 4.784794 3.914217 4.696548 18 C 6.566656 4.325379 4.233741 3.664202 4.351795 19 C 10.172790 8.885030 8.870720 8.898408 9.237571 20 C 7.241763 5.291706 5.235232 4.919430 5.470779 21 C 8.212021 6.309962 6.467447 6.131298 6.771251 22 C 9.070117 7.388233 7.530863 7.326361 7.878749 23 C 9.065673 7.595636 7.571470 7.521799 7.911289 24 C 8.192023 6.772194 6.550405 6.575296 6.836395 25 C 7.237615 5.581229 5.300264 5.215022 5.528872 26 C 3.193602 2.500478 1.520111 2.535453 3.005859 27 C 3.504741 3.548968 2.527362 3.635041 3.696529 28 C 4.155698 4.682046 3.803577 4.789764 4.712517 29 C 4.520705 5.038450 4.344054 5.138083 5.153747 30 C 4.277754 4.361741 3.843305 4.427385 4.681297 31 C 3.628609 3.091648 2.556928 3.118304 3.634347 32 H 3.125426 4.440470 5.149628 6.561135 7.512877 33 H 1.080963 2.858915 3.494999 4.821210 5.814743 34 H 4.215361 2.625355 1.921693 2.517318 3.105209 35 H 4.912342 2.757098 2.171639 1.093874 2.160371 36 H 8.062465 5.683270 5.844093 4.953112 5.701901 37 H 8.457759 6.446204 6.751067 6.296719 7.059354 38 H 9.902085 8.241419 8.489947 8.261413 8.866768 39 H 8.442861 7.246644 6.902403 7.053554 7.170828 40 H 6.702883 5.116233 4.594288 4.584767 4.737280 41 H 3.752089 3.784633 2.716778 3.877987 3.845912 42 H 5.346014 6.082758 5.428261 6.193047 6.127581 43 H 4.971068 5.045131 4.692793 5.099424 5.394533 44 H 2.759525 1.091479 2.191818 2.837850 4.246168 45 H 3.315853 1.091666 2.183748 2.738498 4.175246 46 H 5.931180 4.199200 2.760611 2.162461 1.092016 47 H 6.775558 4.719221 3.508378 2.175903 1.093365 48 H 5.770923 4.236039 2.811611 2.171042 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227128 1.371362 0.000000 19 C 7.729380 6.613681 5.696960 0.000000 20 C 3.589478 2.535854 1.466905 4.230197 0.000000 21 C 4.716546 3.035421 2.501055 3.718919 1.401962 22 C 5.971141 4.412417 3.772056 2.452436 2.423536 23 C 6.315880 5.208253 4.266686 1.430296 2.799906 24 C 5.529733 4.940146 3.758754 2.454163 2.423135 25 C 4.145983 3.757923 2.480753 3.721208 1.401717 26 C 3.850914 6.217993 5.724487 10.232830 6.719714 27 C 4.874102 7.224356 6.535194 10.466160 7.335678 28 C 6.135511 8.524592 7.894672 11.802238 8.721211 29 C 6.577691 8.974629 8.533144 12.849308 9.512172 30 C 5.862129 8.191426 7.934864 12.668604 9.052315 31 C 4.509240 6.818491 6.572904 11.427124 7.716873 32 H 6.665934 7.779413 6.864883 8.557676 6.900105 33 H 5.689252 7.582839 7.137497 11.107487 7.961100 34 H 2.466693 4.185763 3.161809 7.044052 3.747496 35 H 2.120458 4.265949 4.329935 9.787455 5.693334 36 H 3.493616 1.080801 2.212788 6.609688 2.938442 37 H 4.822503 2.750745 2.726282 4.587280 2.160714 38 H 6.863977 5.083438 4.650542 2.668739 3.409628 39 H 6.173919 5.880213 4.631032 2.672220 3.408898 40 H 3.759348 4.020017 2.676282 4.599061 2.149691 41 H 4.895935 7.126397 6.260860 9.700438 6.873097 42 H 7.646514 10.046683 9.613928 13.866695 10.585828 43 H 6.503839 8.747306 8.633268 13.561677 9.826340 44 H 3.391072 5.109908 4.976193 9.818153 6.080732 45 H 2.538307 3.850450 3.471678 8.060429 4.409465 46 H 2.756673 4.809645 4.181107 8.532058 5.063244 47 H 2.706599 4.538026 4.424884 9.432304 5.598768 48 H 3.435141 5.729597 5.403099 10.202430 6.510908 21 22 23 24 25 21 C 0.000000 22 C 1.385758 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788962 2.426224 1.401187 0.000000 25 C 2.415500 2.790304 2.412739 1.386619 0.000000 26 C 7.976327 9.012877 8.974707 7.878985 6.675646 27 C 8.647732 9.547466 9.309370 8.103510 7.030103 28 C 10.034152 10.932801 10.671181 9.445701 8.398128 29 C 10.788851 11.788598 11.654807 10.483919 9.353287 30 C 10.265971 11.368087 11.397407 10.318808 9.096569 31 C 8.907925 10.035853 10.125917 9.097119 7.840952 32 H 7.634509 8.049419 7.779790 7.048882 6.579878 33 H 8.967245 9.908427 9.952317 9.052732 8.018294 34 H 5.060447 5.945165 5.793939 4.688483 3.509042 35 H 6.794813 8.062263 8.387532 7.527608 6.153790 36 H 2.941376 4.260964 5.276447 5.281937 4.282965 37 H 1.085936 2.137107 3.392403 3.874570 3.402944 38 H 2.151574 1.085309 2.155610 3.407136 3.875540 39 H 3.874258 3.407457 2.155030 1.085331 2.151530 40 H 3.395972 3.875042 3.398678 2.147682 1.084783 41 H 8.201604 8.985165 8.615177 7.358564 6.388534 42 H 11.868036 12.855634 12.693180 11.503039 10.395411 43 H 10.993583 12.148553 12.261590 11.228842 9.973232 44 H 7.021638 8.176109 8.501715 7.742874 6.515865 45 H 5.322199 6.427452 6.749456 6.054550 4.869288 46 H 6.428682 7.406524 7.268991 6.098643 4.871635 47 H 6.816185 7.962504 8.091986 7.104043 5.793503 48 H 7.825576 8.918276 8.900209 7.774086 6.497258 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572246 5.487694 6.306580 7.116504 7.182529 33 H 2.989041 3.376342 3.750366 3.806699 3.456126 34 H 3.193797 3.607874 4.995329 5.875797 5.633274 35 H 2.757351 4.045331 5.007681 5.056893 4.096165 36 H 7.272003 8.299580 9.595172 10.015041 9.187221 37 H 8.269673 9.082301 10.454433 11.093870 10.446289 38 H 9.986254 10.563660 11.949327 12.775851 12.311202 39 H 8.112875 8.152570 9.440801 10.572415 10.549161 40 H 5.869080 6.112300 7.459072 8.461517 8.293391 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711090 3.937546 4.861508 4.910437 3.989928 45 H 3.451612 4.469005 5.685013 6.099184 5.399172 46 H 3.329262 3.690832 4.799219 5.505176 5.269601 47 H 4.014994 4.757535 5.695129 6.020093 5.451442 48 H 2.668035 3.212717 3.980893 4.301931 3.906059 31 32 33 34 35 31 C 0.000000 32 H 6.463503 0.000000 33 H 3.022454 4.157388 0.000000 34 H 4.431301 4.801137 4.800515 0.000000 35 H 2.815121 7.094996 4.787375 3.515807 0.000000 36 H 7.816504 8.574376 8.517131 5.222879 5.213510 37 H 9.065914 8.094025 9.153896 5.585385 6.807043 38 H 10.965130 8.788800 10.748664 6.965159 8.935810 39 H 9.404461 7.112277 9.320522 4.985528 8.067454 40 H 7.094722 6.258104 7.434068 2.744761 5.604980 41 H 3.370408 5.086480 3.913733 3.164210 4.529143 42 H 3.392303 7.889694 4.568881 6.930107 6.067540 43 H 2.136292 7.998973 4.032698 6.554429 4.565114 44 H 2.767167 5.160346 2.733652 3.624712 2.602211 45 H 4.082680 4.580625 3.813298 2.537815 3.037175 46 H 4.264682 7.234446 6.099961 2.667040 3.062575 47 H 4.444987 8.479324 6.765008 3.925828 2.525922 48 H 3.092698 7.761853 5.617906 3.760464 2.483223 36 37 38 39 40 36 H 0.000000 37 H 2.331772 0.000000 38 H 4.731548 2.467835 0.000000 39 H 6.295745 4.959806 4.299594 0.000000 40 H 4.746201 4.296695 4.960298 2.483356 0.000000 41 H 8.201531 8.747977 10.022314 7.305737 5.429357 42 H 11.083519 12.178435 13.846979 11.550143 9.484390 43 H 9.693855 11.089768 13.060419 11.511719 9.210839 44 H 5.998905 7.017588 8.976284 8.270822 6.089964 45 H 4.751412 5.401740 7.237489 6.646808 4.583133 46 H 5.825751 6.874997 8.439913 6.317642 3.972258 47 H 5.437572 7.020532 8.906553 7.508045 5.105995 48 H 6.734424 8.116847 9.916822 8.030119 5.641137 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423599 5.905230 4.471879 0.000000 45 H 4.544656 7.153991 6.047127 1.775765 0.000000 46 H 3.529061 6.471944 6.104910 4.763966 4.384901 47 H 4.924834 6.946722 6.033117 4.946507 4.831977 48 H 3.566217 5.209611 4.607703 4.432801 4.734080 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343014 0.0740101 0.0660870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0323010273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9779348365 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245588 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002423 -0.000013256 0.000003508 2 9 -0.000000930 -0.000001431 0.000000434 3 9 -0.000000655 0.000001386 0.000001833 4 8 -0.000003822 -0.000008643 -0.000000090 5 7 -0.000005273 0.000004963 0.000003760 6 7 0.000000854 -0.000003052 -0.000000741 7 7 -0.000002735 -0.000000337 0.000000587 8 7 0.000002021 -0.000001045 -0.000000464 9 7 -0.009856042 0.005787721 -0.008822536 10 6 -0.000000323 0.000000473 0.000001264 11 6 0.000000201 0.000001083 -0.000000836 12 6 0.000000079 -0.000002807 -0.000000032 13 6 0.000003271 -0.000003521 -0.000001378 14 6 -0.000000576 -0.000005105 -0.000004557 15 6 -0.000004921 -0.000001791 -0.000000042 16 6 0.000008802 0.000001827 0.000001032 17 6 -0.000005861 0.000008418 0.000002923 18 6 0.000010873 -0.000007197 -0.000000113 19 6 0.009589752 -0.005631148 0.008586477 20 6 -0.000025716 0.000015165 -0.000023107 21 6 0.000017883 -0.000022559 0.000041173 22 6 -0.000128320 0.000060512 0.000057462 23 6 0.000314257 -0.000184763 0.000282958 24 6 0.000024181 0.000002371 -0.000151488 25 6 0.000044432 -0.000012714 0.000015403 26 6 0.000004218 0.000008180 0.000002554 27 6 -0.000001561 -0.000004713 -0.000001289 28 6 0.000002721 0.000000323 -0.000000667 29 6 0.000000036 0.000000075 0.000000133 30 6 0.000000524 -0.000000364 -0.000000290 31 6 0.000001340 0.000000659 -0.000000232 32 1 -0.000001306 0.000001265 0.000001319 33 1 -0.000001181 0.000001538 0.000001245 34 1 0.000004923 0.000008406 -0.000000540 35 1 0.000003476 0.000005066 0.000001197 36 1 -0.000001474 0.000000111 0.000000133 37 1 0.000002128 -0.000004519 0.000003573 38 1 0.000001722 -0.000001670 -0.000005245 39 1 -0.000003519 0.000002308 0.000004358 40 1 0.000004184 -0.000002920 0.000001935 41 1 0.000001322 0.000001589 0.000000397 42 1 0.000000936 0.000000677 0.000000365 43 1 0.000000481 -0.000000053 -0.000000152 44 1 -0.000001101 -0.000001481 -0.000001621 45 1 -0.000000364 0.000002016 0.000000929 46 1 0.000000797 -0.000000511 -0.000000030 47 1 0.000000701 -0.000000567 -0.000001884 48 1 0.000001988 0.000000035 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856042 RMS 0.001679419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438590 RMS 0.000895843 Search for a local minimum. Step number 143 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313865 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28631 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91479 0.00000 0.00000 0.00001 0.00001 1.91480 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A30 1.91562 -0.00000 0.00000 -0.00001 -0.00001 1.91561 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89418 0.00000 0.00000 0.00000 0.00000 1.89418 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14724 -0.00000 0.00000 -0.00001 -0.00001 2.14723 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92688 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20936 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08911 A50 2.07662 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.13998 -0.00000 0.00000 -0.00001 -0.00001 -3.13999 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10431 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D5 1.19082 -0.00000 0.00000 -0.00002 -0.00002 1.19080 D6 -0.92725 -0.00001 0.00000 -0.00002 -0.00002 -0.92727 D7 -3.03076 -0.00000 0.00000 -0.00001 -0.00001 -3.03078 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04822 -0.00000 0.00000 -0.00000 -0.00000 3.04822 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03839 0.00000 0.00000 0.00001 0.00001 -3.03839 D13 0.10611 0.00000 0.00000 0.00001 0.00001 0.10611 D14 -1.58796 0.00000 0.00000 0.00001 0.00001 -1.58795 D15 2.55503 0.00000 0.00000 0.00001 0.00001 2.55504 D16 0.50277 0.00000 0.00000 0.00001 0.00001 0.50278 D17 1.42452 0.00000 0.00000 0.00000 0.00000 1.42453 D18 -0.71567 0.00000 0.00000 0.00000 0.00000 -0.71567 D19 -2.76793 0.00000 0.00000 0.00000 0.00000 -2.76793 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14065 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88144 -0.00000 0.00000 -0.00000 -0.00000 0.88144 D31 3.00788 0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16132 -0.00000 0.00000 -0.00000 -0.00000 -1.16132 D33 3.01137 0.00000 0.00000 0.00000 0.00000 3.01137 D34 -1.14538 0.00000 0.00000 0.00000 0.00000 -1.14537 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96860 D36 -1.17268 0.00000 0.00000 0.00000 0.00000 -1.17268 D37 0.95376 0.00000 0.00000 0.00001 0.00001 0.95377 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04245 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04920 0.00000 0.00000 0.00001 0.00001 -0.04919 D49 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D50 2.02695 0.00000 0.00000 0.00001 0.00001 2.02696 D51 -1.06778 0.00000 0.00000 0.00000 0.00000 -1.06778 D52 -2.15179 0.00000 0.00000 0.00001 0.00001 -2.15178 D53 1.03666 0.00000 0.00000 0.00000 0.00000 1.03667 D54 0.99804 0.00000 0.00000 0.00001 0.00001 0.99804 D55 3.09728 0.00000 0.00000 0.00001 0.00001 3.09729 D56 -1.08696 0.00000 0.00000 0.00001 0.00001 -1.08695 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12087 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97838 D59 3.07733 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08377 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10017 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33556 0.00001 0.00000 0.00003 0.00003 2.33559 D64 -0.80334 0.00001 0.00000 0.00002 0.00002 -0.80332 D65 -1.81595 0.00001 0.00000 0.00003 0.00003 -1.81592 D66 1.32834 0.00001 0.00000 0.00002 0.00002 1.32836 D67 0.27300 0.00001 0.00000 0.00003 0.00003 0.27303 D68 -2.86590 0.00001 0.00000 0.00002 0.00002 -2.86588 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.09567 0.00000 0.00000 0.00000 0.00000 3.09567 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84609 0.00001 0.00000 0.00003 0.00003 2.84612 D74 -0.29497 0.00001 0.00000 0.00004 0.00004 -0.29494 D75 -0.31037 0.00001 0.00000 0.00004 0.00004 -0.31033 D76 2.83176 0.00001 0.00000 0.00004 0.00004 2.83180 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03713 0.00000 0.00000 0.00000 0.00000 -0.03713 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01366 D80 3.10393 0.00000 0.00000 0.00000 0.00000 3.10394 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00334 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 -0.00000 0.00000 -0.00000 -0.00000 -3.11075 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09787 -0.00000 0.00000 -0.00000 -0.00000 -3.09787 D102 0.02896 -0.00000 0.00000 -0.00001 -0.00001 0.02896 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03504 0.00000 0.00000 0.00000 0.00000 -0.03504 D106 3.09498 0.00000 0.00000 0.00000 0.00000 3.09499 D107 -3.13105 -0.00000 0.00000 -0.00000 -0.00000 -3.13105 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00200 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033020 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997213 7.962860 6.677422 2 9 0 -2.063892 10.763340 2.812302 3 9 0 2.429158 9.544148 0.020131 4 8 0 1.047667 8.399875 4.456834 5 7 0 1.088226 11.116871 5.117614 6 7 0 2.050793 10.816084 6.013135 7 7 0 2.794512 12.357493 4.529193 8 7 0 -0.522079 7.364507 6.469130 9 7 0 3.798738 4.340944 11.941839 10 6 0 3.047679 11.588079 5.619044 11 6 0 1.552838 12.026271 4.237541 12 6 0 -0.156590 10.396625 5.119170 13 6 0 -0.093568 9.161962 4.176124 14 6 0 -1.385622 8.298661 4.350426 15 6 0 -1.353072 7.072407 3.431292 16 6 0 -1.511149 7.858016 5.780264 17 6 0 -2.202142 7.296424 8.045008 18 6 0 -0.884528 7.047409 7.757708 19 6 0 3.019013 4.798803 11.243800 20 6 0 0.116711 6.480478 8.667557 21 6 0 -0.084574 6.466148 10.054994 22 6 0 0.861947 5.913730 10.902960 23 6 0 2.040043 5.369168 10.372013 24 6 0 2.256501 5.389362 8.987590 25 6 0 1.301317 5.940898 8.147390 26 6 0 0.035923 9.647268 2.741397 27 6 0 1.180928 9.352811 2.002002 28 6 0 1.318057 9.841601 0.710204 29 6 0 0.344656 10.629830 0.111140 30 6 0 -0.802776 10.931254 0.838823 31 6 0 -0.936681 10.439323 2.127868 32 1 0 3.992835 11.600855 6.143776 33 1 0 0.957112 12.408541 3.420558 34 1 0 0.911154 8.008323 5.339113 35 1 0 -2.250379 8.920176 4.100474 36 1 0 -2.740270 7.101325 8.961790 37 1 0 -0.979919 6.911001 10.478916 38 1 0 0.705120 5.907647 11.976851 39 1 0 3.171680 4.970312 8.581674 40 1 0 1.460797 5.954183 7.074479 41 1 0 1.963877 8.753237 2.449630 42 1 0 0.489127 10.996494 -0.899399 43 1 0 -1.596115 11.542666 0.421549 44 1 0 -0.966828 11.065351 4.823116 45 1 0 -0.325074 10.071908 6.147716 46 1 0 -0.459583 6.479309 3.637229 47 1 0 -2.236196 6.446958 3.587349 48 1 0 -1.327516 7.382074 2.383219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863429 0.000000 3 F 8.733012 5.428641 0.000000 4 O 4.634981 4.239369 4.785626 0.000000 5 N 5.391808 3.921134 5.500536 2.796488 0.000000 6 N 5.836483 5.213324 6.138166 3.044077 1.348691 7 N 7.581013 5.393804 5.327291 4.326597 2.190158 8 N 2.554936 5.225098 7.419584 2.754165 4.301153 9 N 9.328307 12.608175 13.079611 8.948107 9.991502 10 C 7.127629 5.889495 5.992333 3.938963 2.076758 11 C 6.570182 4.087425 4.971460 3.667974 1.348110 12 C 4.052222 3.015613 5.780399 2.424033 1.438167 13 C 4.015656 2.882117 4.876730 1.400711 2.470771 14 C 2.850421 2.983374 5.903832 2.437716 3.827637 15 C 3.746127 3.809384 5.661342 2.928729 5.016105 16 C 1.739043 4.189897 7.179708 2.931317 4.220900 17 C 1.716556 6.278522 9.534142 4.965265 5.830263 18 C 2.543325 6.297308 8.779768 4.056884 5.236638 19 C 8.188896 11.510942 12.199876 7.932013 9.009777 20 C 3.981785 7.575088 9.461050 4.720270 5.919635 21 C 4.704424 8.651021 10.793119 6.029981 6.883488 22 C 6.078422 9.876133 11.578949 6.911437 7.784222 23 C 6.763962 10.153257 11.168856 6.720070 7.845430 24 C 6.289776 9.256329 9.884705 5.572452 7.010417 25 C 4.972574 7.940009 8.961461 4.441972 6.001304 26 C 5.246851 2.379048 3.625396 2.349966 2.985545 27 C 6.422490 3.629743 2.350001 2.636673 3.581556 28 C 7.599929 4.087297 1.341352 4.023546 4.593952 29 C 7.835616 3.621492 2.352049 4.934772 5.084770 30 C 6.907688 2.348026 3.611055 4.787694 4.681708 31 C 5.574684 1.357955 4.070966 3.677100 3.673948 32 H 7.898137 6.963053 6.646364 4.665412 3.118334 33 H 6.782914 3.493297 4.683435 4.141433 2.136726 34 H 4.131400 4.777635 5.740615 0.974867 3.121457 35 H 2.848662 2.256418 6.239921 3.357799 4.123873 36 H 2.454913 7.189162 10.613371 6.027381 6.749791 37 H 4.430264 8.648266 11.311121 6.526356 7.121105 38 H 6.783444 10.734717 12.615848 7.929641 8.621596 39 H 7.115950 9.708555 9.735057 5.769544 7.356676 40 H 4.905740 7.329228 7.974296 3.606127 5.533668 41 H 6.565923 4.516079 2.597016 2.234541 3.670378 42 H 8.875006 4.510985 2.592019 5.978597 6.047963 43 H 7.342618 2.557706 4.511988 5.757624 5.425865 44 H 4.145644 2.310440 6.075808 3.361117 2.076687 45 H 3.445141 3.824468 6.738815 2.745759 2.037272 46 H 4.228861 4.648359 5.551709 2.575292 5.108252 47 H 3.525004 4.388797 6.639515 3.918373 5.933092 48 H 4.643854 3.487022 4.936735 3.313199 5.221248 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329086 6.300241 0.000000 9 N 8.951664 10.964527 7.600128 0.000000 10 C 1.321009 1.357890 5.595032 9.646907 0.000000 11 C 2.205730 1.317772 5.569319 11.111460 2.082093 12 C 2.418194 3.591946 3.339119 9.943074 3.454964 13 C 3.272463 4.321699 2.944884 9.934717 4.223209 14 C 4.572851 5.829201 2.471287 10.008530 5.664258 15 C 5.680435 6.807347 3.162963 10.316562 6.674142 16 C 4.635928 6.352101 1.302439 8.861699 5.892561 17 C 5.882514 7.933595 2.304482 7.741494 7.201682 18 C 5.085524 7.221886 1.375628 6.838486 6.376035 19 C 8.031499 10.112870 6.474537 1.142307 8.816631 20 C 5.439127 7.670461 2.454107 5.371765 6.631108 21 C 6.310179 8.575055 3.722483 4.812150 7.464774 22 C 7.025441 9.267244 4.866121 3.489652 8.055771 23 C 6.976305 9.140266 5.077238 2.571888 7.891826 24 C 6.191850 8.289850 4.238437 3.493603 7.099096 25 C 5.374402 7.516227 2.857970 4.816099 6.429072 26 C 4.016230 4.260439 4.406627 11.267830 4.595462 27 C 4.357410 4.244816 5.177723 11.435563 4.643724 28 C 5.441287 4.805653 6.533554 12.749927 5.489853 29 C 6.146474 5.339083 7.199834 13.836409 6.209797 30 C 5.910129 5.347286 6.670894 13.707045 6.173162 31 C 4.915511 4.833997 5.336005 12.487131 5.420615 32 H 2.098681 2.148339 6.199755 9.293090 1.081124 33 H 3.233189 2.146559 6.076518 12.073657 3.142764 34 H 3.104289 4.808148 1.935354 8.086025 4.178248 35 H 5.074724 6.119630 3.319286 10.910921 6.123168 36 H 6.741534 8.826609 3.347087 7.697988 8.050172 37 H 6.661688 8.905606 4.061240 5.619689 7.855887 38 H 7.840249 10.071429 5.827817 3.467890 8.841754 39 H 6.482810 8.434174 4.882506 3.475632 7.251717 40 H 5.011251 7.018523 2.507440 5.635575 6.031358 41 H 4.118430 4.243253 4.925945 10.627186 4.388182 42 H 7.089039 6.052828 8.277022 14.837361 7.027536 43 H 6.715184 6.067477 7.428580 14.618014 6.969995 44 H 3.253354 3.987944 4.074728 10.890569 4.125895 45 H 2.493322 4.192295 2.733521 9.133545 3.735470 46 H 5.545678 6.777742 2.967684 9.574573 6.505998 47 H 6.584222 7.818536 3.476314 10.519184 7.647107 48 H 6.031724 6.808165 4.164577 11.264731 6.877745 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304344 1.554895 0.000000 14 C 4.747880 2.550086 1.563673 0.000000 15 C 5.799580 3.915473 2.550954 1.532830 0.000000 16 C 5.398367 2.952358 2.506607 1.501454 2.481903 17 C 7.139197 4.728220 4.784828 3.914221 4.696539 18 C 6.566688 4.325393 4.233756 3.664192 4.351785 19 C 10.172198 8.884321 8.870026 8.897664 9.236865 20 C 7.241776 5.291687 5.235221 4.919392 5.470751 21 C 8.212116 6.310008 6.467504 6.131308 6.771268 22 C 9.070188 7.388234 7.530893 7.326334 7.878748 23 C 9.065657 7.595584 7.571435 7.521744 7.911249 24 C 8.191866 6.772029 6.550232 6.575133 6.836235 25 C 7.237537 5.581139 5.300180 5.214942 5.528804 26 C 3.193608 2.500480 1.520110 2.535450 3.005857 27 C 3.504760 3.548977 2.527364 3.635037 3.696521 28 C 4.155720 4.682052 3.803577 4.789755 4.712504 29 C 4.520723 5.038452 4.344050 5.138069 5.153732 30 C 4.277764 4.361737 3.843299 4.427370 4.681284 31 C 3.628612 3.091642 2.556921 3.118292 3.634340 32 H 3.125428 4.440464 5.149616 6.561127 7.512865 33 H 1.080963 2.858919 3.495008 4.821220 5.814756 34 H 4.215345 2.625346 1.921690 2.517335 3.105228 35 H 4.912340 2.757100 2.171640 1.093875 2.160374 36 H 8.062530 5.683321 5.844130 4.953117 5.701891 37 H 8.457873 6.446265 6.751121 6.296713 7.059341 38 H 9.902177 8.241436 8.489983 8.261387 8.866758 39 H 8.442671 7.246460 6.902220 7.053394 7.170677 40 H 6.702757 5.116099 4.594166 4.584664 4.737203 41 H 3.752110 3.784647 2.716785 3.877990 3.845908 42 H 5.346034 6.082759 5.428257 6.193032 6.127565 43 H 4.971074 5.045124 4.692785 5.099406 5.394520 44 H 2.759526 1.091479 2.191818 2.837850 4.246170 45 H 3.315850 1.091666 2.183751 2.738506 4.175254 46 H 5.931189 4.199205 2.760617 2.162462 1.092016 47 H 6.775564 4.719227 3.508384 2.175906 1.093365 48 H 5.770920 4.236037 2.811608 2.171039 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227110 1.371370 0.000000 19 C 7.728607 6.612930 5.696200 0.000000 20 C 3.589428 2.535826 1.466873 4.229470 0.000000 21 C 4.716538 3.035375 2.501063 3.718272 1.402036 22 C 5.971084 4.412298 3.772004 2.451972 2.423553 23 C 6.315812 5.208205 4.266638 1.429584 2.799890 24 C 5.529591 4.940126 3.758696 2.453704 2.423150 25 C 4.145912 3.757946 2.480753 3.720566 1.401788 26 C 3.850919 6.218014 5.724498 10.232169 6.719707 27 C 4.874110 7.224389 6.535222 10.465580 7.335698 28 C 6.135514 8.524616 7.894695 11.801682 8.721229 29 C 6.577685 8.974633 8.533149 12.848703 9.512168 30 C 5.862118 8.191417 7.934853 12.667934 9.052289 31 C 4.509231 6.818486 6.572891 11.426425 7.716840 32 H 6.665946 7.779496 6.864934 8.557248 6.900150 33 H 5.689271 7.582886 7.137523 11.106874 7.961105 34 H 2.466730 4.185843 3.161871 7.043395 3.747531 35 H 2.120458 4.265940 4.329915 9.786690 5.693284 36 H 3.493627 1.080803 2.212803 6.608972 2.938429 37 H 4.822486 2.750689 2.726294 4.586707 2.160780 38 H 6.863926 5.083333 4.650506 2.668520 3.409661 39 H 6.173784 5.880201 4.630990 2.672010 3.408931 40 H 3.759259 4.020032 2.676284 4.598497 2.149756 41 H 4.895953 7.126449 6.260907 9.699911 6.873141 42 H 7.646506 10.046684 9.613933 13.866109 10.585827 43 H 6.503822 8.747283 8.633245 13.560981 9.826299 44 H 3.391079 5.109931 4.976189 9.817419 6.080694 45 H 2.538329 3.850508 3.471693 8.059691 4.409438 46 H 2.756669 4.809647 4.181108 8.531392 5.063232 47 H 2.706594 4.538003 4.424867 9.431589 5.598733 48 H 3.435135 5.729586 5.403089 10.201739 6.510880 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789167 2.426600 1.401388 0.000000 25 C 2.415685 2.790511 2.412787 1.386545 0.000000 26 C 7.976387 9.012921 8.974684 7.878811 6.675565 27 C 8.647832 9.547569 9.309381 8.103346 7.030038 28 C 10.034250 10.932909 10.671199 9.445540 8.398065 29 C 10.788917 11.788663 11.654803 10.483751 9.353213 30 C 10.266002 11.368100 11.397374 10.318631 9.096483 31 C 8.907948 10.035851 10.125872 9.096939 7.840861 32 H 7.634665 8.049577 7.779802 7.048743 6.579807 33 H 8.967323 9.908480 9.952298 9.052576 8.018218 34 H 5.060565 5.945262 5.793929 4.688315 3.508973 35 H 6.794798 8.062202 8.387466 7.527451 6.153712 36 H 2.941303 4.260808 5.276408 5.281970 4.283020 37 H 1.085931 2.137015 3.392469 3.874771 3.403109 38 H 2.151528 1.085299 2.155802 3.407504 3.875736 39 H 3.874453 3.407825 2.155227 1.085321 2.151487 40 H 3.396138 3.875245 3.398750 2.147595 1.084781 41 H 8.201737 8.985313 8.615212 7.358411 6.388482 42 H 11.868105 12.855706 12.693182 11.502874 10.395340 43 H 10.993592 12.148538 12.261544 11.228663 9.973141 44 H 7.021652 8.176070 8.501649 7.742709 6.515773 45 H 5.322234 6.427427 6.749388 6.054391 4.869198 46 H 6.428726 7.406563 7.268966 6.098480 4.871571 47 H 6.816178 7.962474 8.091942 7.103904 5.793451 48 H 7.825596 8.918283 8.900173 7.773918 6.497185 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572238 5.487697 6.306593 7.116516 7.182533 33 H 2.989059 3.376371 3.750397 3.806726 3.456144 34 H 3.193791 3.607871 4.995325 5.875791 5.633266 35 H 2.757342 4.045321 5.007664 5.056868 4.096139 36 H 7.272027 8.299616 9.595197 10.015045 9.187210 37 H 8.269722 9.082387 10.454513 11.093916 10.446301 38 H 9.986301 10.563766 11.949436 12.775917 12.311216 39 H 8.112689 8.152390 9.440625 10.572235 10.548974 40 H 5.868965 6.112202 7.458980 8.461414 8.293274 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386643 2.167076 1.085048 44 H 2.711092 3.937554 4.861513 4.910437 3.989922 45 H 3.451615 4.469013 5.685020 6.099186 5.399168 46 H 3.329266 3.690834 4.799218 5.505173 5.269599 47 H 4.014990 4.757524 5.695110 6.020070 5.451421 48 H 2.668026 3.212697 3.980869 4.301909 3.906045 31 32 33 34 35 31 C 0.000000 32 H 6.463498 0.000000 33 H 3.022468 4.157390 0.000000 34 H 4.431292 4.801097 4.800509 0.000000 35 H 2.815100 7.094988 4.787377 3.515821 0.000000 36 H 7.816499 8.574478 8.517184 5.222962 5.213502 37 H 9.065921 8.094224 9.153986 5.585504 6.807009 38 H 10.965130 8.788996 10.748734 6.965261 8.935750 39 H 9.404271 7.112084 9.320336 4.985347 8.067298 40 H 7.094599 6.257982 7.433947 2.744648 5.604877 41 H 3.370409 5.086484 3.913761 3.164212 4.529141 42 H 3.392302 7.889711 4.568907 6.930101 6.067514 43 H 2.136292 7.998977 4.032711 6.554419 4.565085 44 H 2.767161 5.160346 2.733655 3.624705 2.602209 45 H 4.082674 4.580616 3.813298 2.537811 3.037183 46 H 4.264682 7.234435 6.099981 2.667060 3.062578 47 H 4.444975 8.479316 6.765020 3.925856 2.525926 48 H 3.092690 7.761833 5.617914 3.760470 2.483223 36 37 38 39 40 36 H 0.000000 37 H 2.331679 0.000000 38 H 4.731403 2.467769 0.000000 39 H 6.295780 4.959997 4.299970 0.000000 40 H 4.746245 4.296834 4.960491 2.483296 0.000000 41 H 8.201588 8.748097 10.022465 7.305564 5.429275 42 H 11.083519 12.178481 13.847052 11.549965 9.484291 43 H 9.693829 11.089754 13.060403 11.511531 9.210718 44 H 5.998935 7.017612 8.976260 8.270641 6.089830 45 H 4.751478 5.401801 7.237485 6.646632 4.583000 46 H 5.825752 6.875012 8.439943 6.317489 3.972191 47 H 5.437546 7.020489 8.906512 7.507922 5.105943 48 H 6.734411 8.116837 9.916820 8.029956 5.641053 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423611 5.905228 4.471870 0.000000 45 H 4.544670 7.153993 6.047120 1.775765 0.000000 46 H 3.529065 6.471940 6.104907 4.763970 4.384906 47 H 4.924829 6.946695 6.033095 4.946510 4.831989 48 H 3.566198 5.209588 4.607692 4.432800 4.734081 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344478 0.0740644 0.0661397 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9189460305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8645989000 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000543 0.000222 -0.000336 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156631 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003630 0.000002605 -0.000029551 2 9 0.000001939 0.000000474 -0.000004522 3 9 0.000007216 -0.000000276 -0.000003891 4 8 0.000000775 0.000001734 -0.000014242 5 7 0.000001879 0.000007300 0.000004663 6 7 -0.000000323 0.000001771 -0.000005600 7 7 0.000005776 0.000003764 0.000000905 8 7 -0.000005799 0.000011800 0.000003912 9 7 0.035477879 -0.020827328 0.031756802 10 6 -0.000003198 0.000000952 -0.000001060 11 6 -0.000003568 -0.000004452 0.000003416 12 6 -0.000006166 -0.000006588 0.000001832 13 6 -0.000001340 -0.000012795 0.000000999 14 6 0.000001012 -0.000008567 -0.000001927 15 6 -0.000003027 0.000003864 -0.000003218 16 6 -0.000023049 0.000010180 0.000000474 17 6 0.000029423 -0.000004043 -0.000004241 18 6 -0.000042384 0.000005808 -0.000007931 19 6 -0.034521620 0.020270057 -0.030902485 20 6 0.000093204 -0.000048078 0.000084079 21 6 -0.000080419 0.000049690 -0.000153049 22 6 0.000460704 -0.000214364 -0.000206689 23 6 -0.001132529 0.000664091 -0.001017519 24 6 -0.000086962 -0.000007890 0.000546455 25 6 -0.000142996 0.000080934 -0.000051858 26 6 0.000007330 0.000008413 0.000005673 27 6 -0.000002780 -0.000002580 -0.000002809 28 6 -0.000005973 0.000002345 0.000004214 29 6 0.000001955 -0.000000506 -0.000000653 30 6 -0.000000526 0.000000117 0.000000039 31 6 -0.000001315 0.000000820 0.000001566 32 1 -0.000001070 0.000001293 0.000001235 33 1 -0.000001325 0.000000860 0.000001450 34 1 -0.000004177 -0.000002394 0.000016015 35 1 0.000003968 0.000003592 0.000001090 36 1 0.000003174 -0.000001288 -0.000003849 37 1 -0.000013967 0.000006032 -0.000014349 38 1 -0.000011352 0.000002045 0.000018167 39 1 0.000014732 -0.000003998 -0.000013677 40 1 -0.000014934 0.000006132 -0.000006590 41 1 0.000000291 0.000001184 0.000002056 42 1 0.000000943 0.000000731 0.000000048 43 1 0.000000296 -0.000000004 -0.000000305 44 1 -0.000000370 -0.000001070 -0.000001203 45 1 -0.000001579 -0.000000994 -0.000001303 46 1 0.000000646 -0.000000644 0.000001178 47 1 0.000000978 0.000000870 0.000000038 48 1 0.000002254 -0.000001600 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035477879 RMS 0.006044963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970804 RMS 0.003224526 Search for a local minimum. Step number 144 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313773 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 -0.00002 0.00000 -0.00002 -0.00002 3.28629 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95491 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64932 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86064 -0.00001 0.00000 -0.00001 -0.00001 1.86064 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21139 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91283 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93036 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 -0.00001 0.00000 -0.00001 -0.00001 1.91480 A29 1.89027 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91561 0.00001 0.00000 0.00001 0.00001 1.91562 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89418 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14723 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92688 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11211 -0.00001 0.00000 -0.00001 -0.00001 2.11211 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20936 0.00001 0.00000 0.00001 0.00001 2.20937 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08911 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08015 0.00003 0.00000 0.00003 0.00003 2.08018 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07891 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D5 1.19080 -0.00000 0.00000 -0.00000 -0.00000 1.19080 D6 -0.92727 0.00000 0.00000 0.00000 0.00000 -0.92727 D7 -3.03078 -0.00000 0.00000 -0.00000 -0.00000 -3.03078 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04822 -0.00000 0.00000 -0.00000 -0.00000 3.04822 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03839 0.00000 0.00000 0.00000 0.00000 -3.03839 D13 0.10611 0.00000 0.00000 0.00000 0.00000 0.10611 D14 -1.58795 0.00000 0.00000 0.00000 0.00000 -1.58795 D15 2.55504 0.00000 0.00000 0.00000 0.00000 2.55504 D16 0.50278 0.00000 0.00000 0.00000 0.00000 0.50278 D17 1.42453 0.00000 0.00000 0.00000 0.00000 1.42453 D18 -0.71567 0.00000 0.00000 0.00000 0.00000 -0.71567 D19 -2.76793 0.00000 0.00000 0.00000 0.00000 -2.76793 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01044 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00710 D27 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88144 0.00001 0.00000 0.00000 0.00000 0.88144 D31 3.00788 0.00000 0.00000 0.00000 0.00000 3.00788 D32 -1.16132 0.00000 0.00000 0.00000 0.00000 -1.16132 D33 3.01137 0.00000 0.00000 0.00000 0.00000 3.01137 D34 -1.14537 -0.00000 0.00000 -0.00000 -0.00000 -1.14538 D35 0.96860 0.00000 0.00000 0.00000 0.00000 0.96861 D36 -1.17268 0.00000 0.00000 0.00000 0.00000 -1.17267 D37 0.95377 -0.00000 0.00000 -0.00000 -0.00000 0.95377 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05255 D48 -0.04919 0.00000 0.00000 0.00000 0.00000 -0.04919 D49 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D50 2.02696 0.00000 0.00000 0.00000 0.00000 2.02696 D51 -1.06778 0.00000 0.00000 0.00000 0.00000 -1.06778 D52 -2.15178 0.00000 0.00000 0.00000 0.00000 -2.15178 D53 1.03667 0.00000 0.00000 0.00000 0.00000 1.03667 D54 0.99804 -0.00000 0.00000 -0.00000 -0.00000 0.99804 D55 3.09729 -0.00000 0.00000 -0.00000 -0.00000 3.09729 D56 -1.08695 -0.00000 0.00000 -0.00000 -0.00000 -1.08695 D57 -1.12087 0.00001 0.00000 0.00000 0.00000 -1.12086 D58 0.97838 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 -0.00000 0.00000 -0.00000 -0.00000 -1.10016 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33559 0.00001 0.00000 0.00001 0.00001 2.33559 D64 -0.80332 0.00001 0.00000 0.00001 0.00001 -0.80331 D65 -1.81592 0.00001 0.00000 0.00001 0.00001 -1.81591 D66 1.32836 0.00001 0.00000 0.00001 0.00001 1.32837 D67 0.27303 0.00001 0.00000 0.00001 0.00001 0.27304 D68 -2.86588 0.00001 0.00000 0.00001 0.00001 -2.86587 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D71 3.09567 0.00000 0.00000 0.00000 0.00000 3.09567 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84612 0.00000 0.00000 0.00000 0.00000 2.84613 D74 -0.29494 0.00000 0.00000 0.00000 0.00000 -0.29493 D75 -0.31033 0.00001 0.00000 0.00001 0.00001 -0.31032 D76 2.83180 0.00001 0.00000 0.00001 0.00001 2.83180 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03713 0.00000 0.00000 0.00000 0.00000 -0.03712 D79 -0.01366 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10394 0.00000 0.00000 0.00000 0.00000 3.10394 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 0.00000 0.00000 0.00000 0.00000 -3.11075 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09787 -0.00000 0.00000 -0.00000 -0.00000 -3.09787 D102 0.02896 -0.00000 0.00000 -0.00000 -0.00000 0.02896 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03504 0.00000 0.00000 0.00000 0.00000 -0.03503 D106 3.09499 0.00000 0.00000 0.00000 0.00000 3.09499 D107 -3.13105 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.976675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997770 7.963309 6.676804 2 9 0 -2.063962 10.763741 2.811712 3 9 0 2.429251 9.544198 0.019951 4 8 0 1.047285 8.400045 4.456533 5 7 0 1.087983 11.117046 5.117306 6 7 0 2.050460 10.816201 6.012901 7 7 0 2.794400 12.357555 4.529012 8 7 0 -0.522661 7.364816 6.468698 9 7 0 3.816228 4.330150 11.958351 10 6 0 3.047428 11.588128 5.618885 11 6 0 1.552725 12.026412 4.237267 12 6 0 -0.156885 10.396883 5.118761 13 6 0 -0.093870 9.162213 4.175726 14 6 0 -1.385994 8.299003 4.349923 15 6 0 -1.353454 7.072744 3.430797 16 6 0 -1.511659 7.858377 5.779756 17 6 0 -2.202815 7.296829 8.044452 18 6 0 -0.885201 7.047738 7.757258 19 6 0 3.018506 4.798646 11.244092 20 6 0 0.115968 6.480746 8.667197 21 6 0 -0.085354 6.466404 10.054555 22 6 0 0.861186 5.913891 10.902562 23 6 0 2.039136 5.369339 10.371803 24 6 0 2.255636 5.389528 8.987591 25 6 0 1.300542 5.941118 8.147200 26 6 0 0.035778 9.647509 2.741008 27 6 0 1.180825 9.352964 2.001715 28 6 0 1.318108 9.841738 0.709926 29 6 0 0.344820 10.630035 0.110771 30 6 0 -0.802656 10.931548 0.838351 31 6 0 -0.936713 10.439634 2.127387 32 1 0 3.992545 11.600843 6.143691 33 1 0 0.957086 12.408717 3.420236 34 1 0 0.910663 8.008505 5.338810 35 1 0 -2.250691 8.920573 4.099900 36 1 0 -2.741015 7.101764 8.961197 37 1 0 -0.980698 6.911295 10.478450 38 1 0 0.704297 5.907812 11.976454 39 1 0 3.170836 4.970424 8.581753 40 1 0 1.460137 5.954370 7.074303 41 1 0 1.963690 8.753334 2.449416 42 1 0 0.489408 10.996684 -0.899757 43 1 0 -1.595912 11.543018 0.421003 44 1 0 -0.967052 11.065664 4.822638 45 1 0 -0.325479 10.072178 6.147293 46 1 0 -0.460021 6.479587 3.636808 47 1 0 -2.236633 6.447357 3.586788 48 1 0 -1.327794 7.382402 2.382722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863471 0.000000 3 F 8.733009 5.428643 0.000000 4 O 4.634955 4.239381 4.785622 0.000000 5 N 5.391796 3.921140 5.500534 2.796493 0.000000 6 N 5.836470 5.213332 6.138153 3.044084 1.348689 7 N 7.581005 5.393796 5.327282 4.326609 2.190162 8 N 2.554930 5.225117 7.419557 2.754131 4.301124 9 N 9.355488 12.634427 13.100969 8.972645 10.015248 10 C 7.127617 5.889494 5.992316 3.938973 2.076759 11 C 6.570171 4.087415 4.971461 3.667980 1.348109 12 C 4.052210 3.015626 5.780401 2.424032 1.438170 13 C 4.015644 2.882132 4.876732 1.400710 2.470774 14 C 2.850418 2.983399 5.903834 2.437708 3.827637 15 C 3.746124 3.809403 5.661343 2.928722 5.016105 16 C 1.739032 4.189923 7.179701 2.931299 4.220888 17 C 1.716570 6.278561 9.534113 4.965219 5.830232 18 C 2.543344 6.297347 8.779739 4.056848 5.236609 19 C 8.189676 11.511685 12.200362 7.932638 9.010362 20 C 3.981837 7.575147 9.461019 4.720249 5.919614 21 C 4.704476 8.651056 10.793022 6.029899 6.883431 22 C 6.078543 9.876203 11.578824 6.911359 7.784180 23 C 6.764031 10.153323 11.168817 6.720072 7.845418 24 C 6.289861 9.256488 9.884836 5.572594 7.010491 25 C 4.972606 7.940089 8.961492 4.442013 6.001306 26 C 5.246850 2.379050 3.625401 2.349966 2.985543 27 C 6.422480 3.629742 2.350005 2.636668 3.581552 28 C 7.599929 4.087296 1.341355 4.023542 4.593948 29 C 7.835631 3.621490 2.352051 4.934771 5.084767 30 C 6.907713 2.348022 3.611058 4.787696 4.681706 31 C 5.574705 1.357953 4.070970 3.677104 3.673948 32 H 7.898124 6.963052 6.646342 4.665422 3.118334 33 H 6.782903 3.493276 4.683446 4.141436 2.136724 34 H 4.131358 4.777650 5.740620 0.974875 3.121464 35 H 2.848669 2.256450 6.239931 3.357794 4.123876 36 H 2.454921 7.189203 10.613341 6.027333 6.749757 37 H 4.430331 8.648334 11.311062 6.526298 7.121071 38 H 6.783558 10.734794 12.615733 7.929569 8.621558 39 H 7.116031 9.708708 9.735184 5.769680 7.356741 40 H 4.905790 7.329325 7.974329 3.606173 5.533675 41 H 6.565899 4.516080 2.597020 2.234531 3.670373 42 H 8.875024 4.510982 2.592020 5.978596 6.047960 43 H 7.342654 2.557701 4.511990 5.757628 5.425864 44 H 4.145642 2.310453 6.075815 3.361117 2.076688 45 H 3.445120 3.824485 6.738814 2.745756 2.037277 46 H 4.228851 4.648375 5.551701 2.575283 5.108250 47 H 3.525002 4.388818 6.639519 3.918362 5.933089 48 H 4.643857 3.487037 4.936743 3.313199 5.221254 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329060 6.300215 0.000000 9 N 8.974139 10.985374 7.627021 0.000000 10 C 1.321010 1.357889 5.595006 9.667375 0.000000 11 C 2.205726 1.317774 5.569290 11.134228 2.082090 12 C 2.418199 3.591952 3.339095 9.968494 3.454970 13 C 3.272467 4.321704 2.944864 9.960269 4.223213 14 C 4.572854 5.829203 2.471287 10.035093 5.664260 15 C 5.680437 6.807349 3.162968 10.342467 6.674144 16 C 4.635921 6.352093 1.302445 8.888746 5.892554 17 C 5.882477 7.933563 2.304462 7.768441 7.201645 18 C 5.085489 7.221855 1.375631 6.865705 6.375999 19 C 8.032026 10.113339 6.475298 1.168766 8.817078 20 C 5.439092 7.670427 2.454144 5.398952 6.631065 21 C 6.310103 8.574979 3.722466 4.838426 7.464687 22 C 7.025369 9.267160 4.866144 3.514997 8.055673 23 C 6.976278 9.140229 5.077298 2.599059 7.891782 24 C 6.191902 8.289908 4.238574 3.518970 7.099138 25 C 5.374388 7.516220 2.858033 4.842393 6.429053 26 C 4.016226 4.260434 4.406611 11.292720 4.595456 27 C 4.357401 4.244811 5.177696 11.458997 4.643715 28 C 5.441274 4.805642 6.533531 12.772833 5.489836 29 C 6.146463 5.339065 7.199821 13.860173 6.209779 30 C 5.910122 5.347268 6.670891 13.731968 6.173147 31 C 4.915509 4.833986 5.336004 12.512558 5.420607 32 H 2.098681 2.148337 6.199729 9.311516 1.081124 33 H 3.233185 2.146561 6.076488 12.096997 3.142762 34 H 3.104302 4.808167 1.935304 8.111161 4.178266 35 H 5.074729 6.119634 3.319288 10.937767 6.123172 36 H 6.741493 8.826574 3.347065 7.724133 8.050130 37 H 6.661632 8.905556 4.061230 5.644725 7.855822 38 H 7.840179 10.071351 5.827835 3.489049 8.841660 39 H 6.482850 8.434223 4.882625 3.496841 7.251746 40 H 5.011232 7.018513 2.507509 5.660670 6.031332 41 H 4.118419 4.243254 4.925906 10.649709 4.388175 42 H 7.089026 6.052808 8.277009 14.860732 7.027515 43 H 6.715178 6.067458 7.428584 14.643331 6.969980 44 H 3.253357 3.987946 4.074711 10.916287 4.125897 45 H 2.493334 4.192305 2.733495 9.159313 3.735482 46 H 5.545679 6.777742 2.967686 9.599712 6.505999 47 H 6.584222 7.818536 3.476325 10.545272 7.647107 48 H 6.031730 6.808170 4.164582 11.290256 6.877750 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304345 1.554895 0.000000 14 C 4.747877 2.550082 1.563669 0.000000 15 C 5.799577 3.915470 2.550951 1.532829 0.000000 16 C 5.398354 2.952344 2.506596 1.501454 2.481906 17 C 7.139166 4.728195 4.784804 3.914217 4.696536 18 C 6.566659 4.325376 4.233743 3.664203 4.351799 19 C 10.172744 8.884990 8.870705 8.898409 9.237594 20 C 7.241751 5.291689 5.235228 4.919431 5.470791 21 C 8.212054 6.309979 6.467464 6.131305 6.771256 22 C 9.070132 7.388236 7.530874 7.326367 7.878759 23 C 9.065636 7.595601 7.571459 7.521800 7.911310 24 C 8.191940 6.772126 6.550372 6.575292 6.836425 25 C 7.237539 5.581163 5.300231 5.215017 5.528900 26 C 3.193602 2.500479 1.520111 2.535451 3.005859 27 C 3.504757 3.548974 2.527362 3.635035 3.696518 28 C 4.155716 4.682053 3.803577 4.789757 4.712505 29 C 4.520715 5.038456 4.344054 5.138077 5.153739 30 C 4.277753 4.361743 3.843305 4.427383 4.681295 31 C 3.628602 3.091647 2.556928 3.118305 3.634350 32 H 3.125426 4.440470 5.149621 6.561130 7.512868 33 H 1.080963 2.858915 3.495005 4.821212 5.814750 34 H 4.215354 2.625344 1.921691 2.517324 3.105220 35 H 4.912339 2.757099 2.171638 1.093874 2.160371 36 H 8.062498 5.683295 5.844105 4.953111 5.701886 37 H 8.457838 6.446259 6.751106 6.296732 7.059351 38 H 9.902127 8.241440 8.489968 8.261421 8.866773 39 H 8.442737 7.246550 6.902353 7.053547 7.170865 40 H 6.702763 5.116133 4.594229 4.584758 4.737319 41 H 3.752112 3.784640 2.716778 3.877980 3.845898 42 H 5.346026 6.082764 5.428261 6.193041 6.127572 43 H 4.971061 5.045132 4.692793 5.099423 5.394534 44 H 2.759523 1.091479 2.191818 2.837848 4.246168 45 H 3.315852 1.091666 2.183748 2.738500 4.175248 46 H 5.931186 4.199201 2.760613 2.162461 1.092016 47 H 6.775559 4.719221 3.508379 2.175903 1.093365 48 H 5.770922 4.236039 2.811611 2.171042 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433493 0.000000 18 C 2.227128 1.371362 0.000000 19 C 7.729381 6.613684 5.696961 0.000000 20 C 3.589479 2.535855 1.466905 4.230198 0.000000 21 C 4.716550 3.035418 2.501056 3.718919 1.401962 22 C 5.971144 4.412416 3.772057 2.452436 2.423537 23 C 6.315881 5.208256 4.266687 1.430296 2.799907 24 C 5.529731 4.940151 3.758754 2.454163 2.423135 25 C 4.145980 3.757928 2.480753 3.721208 1.401717 26 C 3.850914 6.218000 5.724489 10.232819 6.719713 27 C 4.874100 7.224361 6.535197 10.466156 7.335681 28 C 6.135508 8.524596 7.894674 11.802236 8.721213 29 C 6.577688 8.974631 8.533145 12.849301 9.512171 30 C 5.862128 8.191430 7.934864 12.668592 9.052312 31 C 4.509240 6.818497 6.572904 11.427109 7.716868 32 H 6.665940 7.779455 6.864894 8.557612 6.900096 33 H 5.689255 7.582859 7.137498 11.107446 7.961088 34 H 2.466701 4.185777 3.161818 7.044044 3.747499 35 H 2.120458 4.265950 4.329936 9.787452 5.693333 36 H 3.493616 1.080801 2.212789 6.609694 2.938444 37 H 4.822511 2.750737 2.726284 4.587279 2.160714 38 H 6.863981 5.083434 4.650543 2.668739 3.409628 39 H 6.173915 5.880219 4.631032 2.672220 3.408898 40 H 3.759344 4.020026 2.676283 4.599061 2.149691 41 H 4.895932 7.126402 6.260864 9.700439 6.873102 42 H 7.646510 10.046685 9.613929 13.866690 10.585828 43 H 6.503838 8.747310 8.633267 13.561662 9.826335 44 H 3.391070 5.109923 4.976185 9.818109 6.080710 45 H 2.538310 3.850477 3.471673 8.060381 4.409442 46 H 2.756670 4.809631 4.181110 8.532086 5.063258 47 H 2.706598 4.538008 4.424889 9.432340 5.598786 48 H 3.435141 5.729587 5.403103 10.202451 6.510918 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788961 2.426224 1.401187 0.000000 25 C 2.415499 2.790304 2.412740 1.386619 0.000000 26 C 7.976345 9.012889 8.974699 7.878957 6.675618 27 C 8.647755 9.547485 9.309368 8.103487 7.030079 28 C 10.034175 10.932821 10.671180 9.445679 8.398106 29 C 10.788870 11.788613 11.654802 10.483895 9.353264 30 C 10.265985 11.368096 11.397397 10.318781 9.096544 31 C 8.907938 10.035860 10.125906 9.097090 7.840925 32 H 7.634564 8.049452 7.779741 7.048762 6.579773 33 H 8.967271 9.908439 9.952284 9.052661 8.018228 34 H 5.060472 5.945182 5.793934 4.688453 3.509010 35 H 6.794818 8.062266 8.387529 7.527601 6.153783 36 H 2.941369 4.260962 5.276453 5.281948 4.282976 37 H 1.085936 2.137106 3.392403 3.874570 3.402944 38 H 2.151573 1.085309 2.155610 3.407136 3.875540 39 H 3.874258 3.407457 2.155030 1.085331 2.151530 40 H 3.395972 3.875042 3.398678 2.147681 1.084783 41 H 8.201632 8.985189 8.615180 7.358542 6.388510 42 H 11.868055 12.855650 12.693177 11.503017 10.395389 43 H 10.993595 12.148559 12.261579 11.228815 9.973207 44 H 7.021648 8.176105 8.501677 7.742807 6.515801 45 H 5.322214 6.427450 6.749413 6.054473 4.869212 46 H 6.428688 7.406536 7.269016 6.098680 4.871670 47 H 6.816185 7.962513 8.092018 7.104094 5.793552 48 H 7.825582 8.918286 8.900228 7.774111 6.497280 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729632 2.396939 1.386205 32 H 5.572232 5.487686 6.306573 7.116494 7.182516 33 H 2.989051 3.376372 3.750400 3.806722 3.456132 34 H 3.193796 3.607875 4.995329 5.875797 5.633274 35 H 2.757347 4.045323 5.007672 5.056885 4.096160 36 H 7.272012 8.299586 9.595176 10.015044 9.187226 37 H 8.269710 9.082344 10.454475 11.093908 10.446322 38 H 9.986277 10.563691 11.949359 12.775878 12.311221 39 H 8.112830 8.152527 9.440760 10.572375 10.549119 40 H 5.869030 6.112250 7.459027 8.461474 8.293348 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711092 3.937553 4.861517 4.910445 3.989932 45 H 3.451613 4.469009 5.685018 6.099189 5.399174 46 H 3.329265 3.690826 4.799212 5.505173 5.269604 47 H 4.014993 4.757523 5.695114 6.020082 5.451437 48 H 2.668034 3.212701 3.980876 4.301920 3.906058 31 32 33 34 35 31 C 0.000000 32 H 6.463489 0.000000 33 H 3.022453 4.157388 0.000000 34 H 4.431301 4.801116 4.800515 0.000000 35 H 2.815119 7.094993 4.787371 3.515811 0.000000 36 H 7.816511 8.574432 8.517156 5.222894 5.213511 37 H 9.065946 8.094142 9.153963 5.585429 6.807054 38 H 10.965147 8.788873 10.748699 6.965186 8.935815 39 H 9.404417 7.112088 9.320415 4.985479 8.067443 40 H 7.094678 6.257937 7.433966 2.744690 5.604969 41 H 3.370408 5.086475 3.913766 3.164211 4.529135 42 H 3.392303 7.889685 4.568905 6.930107 6.067532 43 H 2.136292 7.998959 4.032695 6.554428 4.565111 44 H 2.767167 5.160348 2.733648 3.624702 2.602210 45 H 4.082680 4.580628 3.813296 2.537801 3.037179 46 H 4.264688 7.234437 6.099974 2.667054 3.062575 47 H 4.444988 8.479317 6.765012 3.925842 2.525921 48 H 3.092702 7.761838 5.617913 3.760472 2.483224 36 37 38 39 40 36 H 0.000000 37 H 2.331749 0.000000 38 H 4.731540 2.467833 0.000000 39 H 6.295759 4.959805 4.299594 0.000000 40 H 4.746216 4.296696 4.960297 2.483354 0.000000 41 H 8.201538 8.748023 10.022351 7.305694 5.429303 42 H 11.083521 12.178473 13.847007 11.550104 9.484349 43 H 9.693859 11.089797 13.060435 11.511678 9.210799 44 H 5.998926 7.017633 8.976298 8.270732 6.089873 45 H 4.751445 5.401797 7.237506 6.646706 4.583024 46 H 5.825733 6.874994 8.439921 6.317688 3.972308 47 H 5.437548 7.020514 8.906552 7.508111 5.106065 48 H 6.734410 8.116848 9.916829 8.030149 5.641167 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423607 5.905238 4.471882 0.000000 45 H 4.544660 7.153996 6.047129 1.775765 0.000000 46 H 3.529051 6.471940 6.104915 4.763967 4.384900 47 H 4.924820 6.946708 6.033115 4.946506 4.831979 48 H 3.566198 5.209599 4.607706 4.432803 4.734081 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343012 0.0740104 0.0660869 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0327174827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9783513025 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245589 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002391 -0.000013142 0.000003544 2 9 -0.000000918 -0.000001410 0.000000442 3 9 -0.000000654 0.000001389 0.000001834 4 8 -0.000003807 -0.000008586 -0.000000040 5 7 -0.000005159 0.000004763 0.000003628 6 7 0.000000823 -0.000003001 -0.000000691 7 7 -0.000002740 -0.000000324 0.000000599 8 7 0.000002023 -0.000001045 -0.000000463 9 7 -0.009856096 0.005787527 -0.008822573 10 6 -0.000000326 0.000000482 0.000001270 11 6 0.000000163 0.000001159 -0.000000779 12 6 0.000000100 -0.000002686 -0.000000015 13 6 0.000003276 -0.000003385 -0.000001345 14 6 -0.000000562 -0.000004993 -0.000004512 15 6 -0.000004878 -0.000001767 -0.000000069 16 6 0.000008785 0.000001692 0.000000988 17 6 -0.000005901 0.000008286 0.000002880 18 6 0.000010884 -0.000007110 -0.000000075 19 6 0.009589798 -0.005630972 0.008586511 20 6 -0.000025706 0.000015154 -0.000023120 21 6 0.000017918 -0.000022483 0.000041183 22 6 -0.000128335 0.000060477 0.000057458 23 6 0.000314261 -0.000184748 0.000282960 24 6 0.000024184 0.000002378 -0.000151487 25 6 0.000044380 -0.000012824 0.000015393 26 6 0.000004063 0.000007841 0.000002422 27 6 -0.000001453 -0.000004500 -0.000001205 28 6 0.000002725 0.000000330 -0.000000665 29 6 0.000000048 0.000000096 0.000000142 30 6 0.000000532 -0.000000349 -0.000000283 31 6 0.000001305 0.000000598 -0.000000256 32 1 -0.000001304 0.000001262 0.000001317 33 1 -0.000001163 0.000001496 0.000001212 34 1 0.000004895 0.000008338 -0.000000573 35 1 0.000003424 0.000005012 0.000001247 36 1 -0.000001469 0.000000111 0.000000136 37 1 0.000002139 -0.000004494 0.000003571 38 1 0.000001733 -0.000001651 -0.000005243 39 1 -0.000003522 0.000002300 0.000004358 40 1 0.000004194 -0.000002895 0.000001936 41 1 0.000001311 0.000001568 0.000000387 42 1 0.000000934 0.000000673 0.000000363 43 1 0.000000477 -0.000000060 -0.000000155 44 1 -0.000001084 -0.000001455 -0.000001618 45 1 -0.000000393 0.000001994 0.000000919 46 1 0.000000805 -0.000000503 -0.000000040 47 1 0.000000708 -0.000000575 -0.000001875 48 1 0.000001975 0.000000035 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856096 RMS 0.001679417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438571 RMS 0.000895842 Search for a local minimum. Step number 145 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313862 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28629 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95491 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64932 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86064 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21139 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85831 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93036 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91562 -0.00000 0.00000 -0.00001 -0.00001 1.91561 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20937 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08766 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07891 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.13999 -0.00000 0.00000 -0.00001 -0.00001 -3.14000 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D5 1.19080 -0.00000 0.00000 -0.00002 -0.00002 1.19078 D6 -0.92727 -0.00001 0.00000 -0.00002 -0.00002 -0.92729 D7 -3.03078 -0.00000 0.00000 -0.00001 -0.00001 -3.03079 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04822 -0.00000 0.00000 -0.00000 -0.00000 3.04821 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03839 0.00000 0.00000 0.00000 0.00000 -3.03838 D13 0.10611 0.00000 0.00000 0.00001 0.00001 0.10612 D14 -1.58795 0.00000 0.00000 0.00001 0.00001 -1.58794 D15 2.55504 0.00000 0.00000 0.00001 0.00001 2.55505 D16 0.50278 0.00000 0.00000 0.00001 0.00001 0.50279 D17 1.42453 0.00000 0.00000 0.00000 0.00000 1.42453 D18 -0.71567 0.00000 0.00000 0.00000 0.00000 -0.71566 D19 -2.76793 0.00000 0.00000 0.00000 0.00000 -2.76792 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01044 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13419 D26 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13203 0.00000 0.00000 0.00001 0.00001 3.13204 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88144 -0.00000 0.00000 -0.00000 -0.00000 0.88144 D31 3.00788 0.00000 0.00000 0.00000 0.00000 3.00789 D32 -1.16132 -0.00000 0.00000 -0.00000 -0.00000 -1.16132 D33 3.01137 0.00000 0.00000 0.00000 0.00000 3.01137 D34 -1.14538 0.00000 0.00000 0.00000 0.00000 -1.14537 D35 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D36 -1.17267 0.00000 0.00000 0.00000 0.00000 -1.17267 D37 0.95377 0.00000 0.00000 0.00001 0.00001 0.95377 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05255 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04919 0.00000 0.00000 0.00001 0.00001 -0.04918 D49 3.13925 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02696 0.00000 0.00000 0.00001 0.00001 2.02697 D51 -1.06778 0.00000 0.00000 0.00000 0.00000 -1.06778 D52 -2.15178 0.00000 0.00000 0.00001 0.00001 -2.15177 D53 1.03667 0.00000 0.00000 0.00000 0.00000 1.03667 D54 0.99804 0.00000 0.00000 0.00001 0.00001 0.99805 D55 3.09729 0.00000 0.00000 0.00001 0.00001 3.09729 D56 -1.08695 0.00000 0.00000 0.00001 0.00001 -1.08695 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97838 D59 3.07733 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33559 0.00001 0.00000 0.00003 0.00003 2.33562 D64 -0.80331 0.00001 0.00000 0.00002 0.00002 -0.80329 D65 -1.81591 0.00001 0.00000 0.00003 0.00003 -1.81588 D66 1.32837 0.00001 0.00000 0.00002 0.00002 1.32839 D67 0.27304 0.00001 0.00000 0.00003 0.00003 0.27307 D68 -2.86587 0.00001 0.00000 0.00002 0.00002 -2.86585 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01434 D70 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D71 3.09567 0.00000 0.00000 0.00000 0.00000 3.09567 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84613 0.00001 0.00000 0.00003 0.00003 2.84616 D74 -0.29493 0.00001 0.00000 0.00003 0.00003 -0.29490 D75 -0.31032 0.00001 0.00000 0.00004 0.00004 -0.31029 D76 2.83180 0.00001 0.00000 0.00004 0.00004 2.83184 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03712 0.00000 0.00000 0.00000 0.00000 -0.03712 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10394 0.00000 0.00000 0.00000 0.00000 3.10394 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 -0.00000 0.00000 -0.00000 -0.00000 -3.11075 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09787 -0.00000 0.00000 -0.00000 -0.00000 -3.09788 D102 0.02896 -0.00000 0.00000 -0.00000 -0.00000 0.02895 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03503 0.00000 0.00000 0.00000 0.00000 -0.03503 D106 3.09499 0.00000 0.00000 0.00000 0.00000 3.09499 D107 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D108 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00987 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033021 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997231 7.962818 6.677405 2 9 0 -2.063876 10.763374 2.812327 3 9 0 2.429126 9.544117 0.020108 4 8 0 1.047662 8.399857 4.456823 5 7 0 1.088251 11.116851 5.117617 6 7 0 2.050828 10.816041 6.013120 7 7 0 2.794542 12.357461 4.529186 8 7 0 -0.522084 7.364518 6.469133 9 7 0 3.798754 4.341012 11.941857 10 6 0 3.047717 11.588030 5.619023 11 6 0 1.552861 12.026257 4.237549 12 6 0 -0.156571 10.396615 5.119179 13 6 0 -0.093566 9.161958 4.176124 14 6 0 -1.385627 8.298669 4.350426 15 6 0 -1.353094 7.072418 3.431285 16 6 0 -1.511156 7.858014 5.780262 17 6 0 -2.202161 7.296385 8.044992 18 6 0 -0.884539 7.047399 7.757704 19 6 0 3.019024 4.798857 11.243814 20 6 0 0.116704 6.480482 8.667558 21 6 0 -0.084615 6.466092 10.054990 22 6 0 0.861911 5.913690 10.902960 23 6 0 2.040047 5.369204 10.372023 24 6 0 2.256538 5.389456 8.987606 25 6 0 1.301348 5.940975 8.147402 26 6 0 0.035922 9.647272 2.741399 27 6 0 1.180913 9.352796 2.001992 28 6 0 1.318038 9.841587 0.710193 29 6 0 0.344644 10.629834 0.111141 30 6 0 -0.802776 10.931275 0.838837 31 6 0 -0.936676 10.439343 2.127882 32 1 0 3.992882 11.600789 6.143742 33 1 0 0.957126 12.408544 3.420580 34 1 0 0.911155 8.008315 5.339107 35 1 0 -2.250379 8.920194 4.100480 36 1 0 -2.740295 7.101269 8.961768 37 1 0 -0.979992 6.910884 10.478906 38 1 0 0.705058 5.907562 11.976847 39 1 0 3.171747 4.970465 8.581698 40 1 0 1.460853 5.954302 7.074495 41 1 0 1.963858 8.753208 2.449610 42 1 0 0.489110 10.996498 -0.899398 43 1 0 -1.596110 11.542701 0.421573 44 1 0 -0.966805 11.065349 4.823135 45 1 0 -0.325050 10.071892 6.147724 46 1 0 -0.459612 6.479309 3.637218 47 1 0 -2.236225 6.446980 3.587340 48 1 0 -1.327536 7.382091 2.383214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863445 0.000000 3 F 8.733011 5.428641 0.000000 4 O 4.634992 4.239369 4.785626 0.000000 5 N 5.391848 3.921124 5.500549 2.796490 0.000000 6 N 5.836528 5.213314 6.138167 3.044068 1.348691 7 N 7.581053 5.393788 5.327309 4.326598 2.190158 8 N 2.554936 5.225092 7.419584 2.754165 4.301137 9 N 9.328309 12.608152 13.079614 8.948099 9.991450 10 C 7.127674 5.889481 5.992336 3.938956 2.076758 11 C 6.570218 4.087409 4.971485 3.667980 1.348110 12 C 4.052257 3.015608 5.780407 2.424033 1.438167 13 C 4.015671 2.882117 4.876730 1.400711 2.470771 14 C 2.850421 2.983378 5.903824 2.437715 3.827637 15 C 3.746104 3.809393 5.661327 2.928729 5.016106 16 C 1.739043 4.189899 7.179704 2.931320 4.220904 17 C 1.716556 6.278529 9.534144 4.965276 5.830291 18 C 2.543326 6.297306 8.779771 4.056891 5.236640 19 C 8.188899 11.510922 12.199879 7.932006 9.009729 20 C 3.981786 7.575080 9.461054 4.720273 5.919620 21 C 4.704424 8.651028 10.793146 6.030006 6.883518 22 C 6.078422 9.876134 11.578974 6.911455 7.784234 23 C 6.763964 10.153240 11.168860 6.720066 7.845390 24 C 6.289779 9.256298 9.884687 5.572423 7.010333 25 C 4.972577 7.939981 8.961441 4.441940 6.001225 26 C 5.246861 2.379048 3.625396 2.349966 2.985544 27 C 6.422493 3.629743 2.350001 2.636673 3.581564 28 C 7.599930 4.087297 1.341352 4.023546 4.593962 29 C 7.835619 3.621492 2.352049 4.934772 5.084775 30 C 6.907695 2.348026 3.611055 4.787694 4.681707 31 C 5.574695 1.357955 4.070966 3.677100 3.673943 32 H 7.898183 6.963039 6.646361 4.665402 3.118334 33 H 6.782944 3.493281 4.683475 4.141445 2.136726 34 H 4.131416 4.777634 5.740616 0.974867 3.121445 35 H 2.848666 2.256422 6.239911 3.357798 4.123872 36 H 2.454912 7.189171 10.613374 6.027394 6.749826 37 H 4.430263 8.648291 11.311166 6.526402 7.121180 38 H 6.783443 10.734726 12.615885 7.929671 8.621634 39 H 7.115954 9.708511 9.735019 5.769494 7.356553 40 H 4.905745 7.329186 7.974253 3.606061 5.533544 41 H 6.565925 4.516079 2.597016 2.234541 3.670390 42 H 8.875007 4.510985 2.592019 5.978598 6.047969 43 H 7.342625 2.557706 4.511988 5.757625 5.425861 44 H 4.145678 2.310434 6.075818 3.361117 2.076686 45 H 3.445186 3.824466 6.738821 2.745758 2.037272 46 H 4.228836 4.648369 5.551698 2.575293 5.108254 47 H 3.524968 4.388805 6.639496 3.918373 5.933092 48 H 4.643835 3.487035 4.936713 3.313196 5.221247 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329069 6.300228 0.000000 9 N 8.951602 10.964469 7.600128 0.000000 10 C 1.321009 1.357890 5.595017 9.646842 0.000000 11 C 2.205730 1.317772 5.569306 11.111408 2.082093 12 C 2.418194 3.591946 3.339100 9.943031 3.454964 13 C 3.272457 4.321697 2.944878 9.934701 4.223203 14 C 4.572848 5.829199 2.471288 10.008531 5.664254 15 C 5.680428 6.807345 3.162976 10.316586 6.674135 16 C 4.635933 6.352105 1.302438 8.861699 5.892566 17 C 5.882551 7.933626 2.304481 7.741497 7.201719 18 C 5.085530 7.221892 1.375628 6.838487 6.376043 19 C 8.031443 10.112819 6.474538 1.142307 8.816573 20 C 5.439114 7.670451 2.454107 5.371766 6.631097 21 C 6.310221 8.575096 3.722488 4.812150 7.464821 22 C 7.025461 9.267267 4.866124 3.489652 8.055797 23 C 6.976259 9.140227 5.077238 2.571888 7.891781 24 C 6.191745 8.289755 4.238433 3.493603 7.098988 25 C 5.374304 7.516143 2.857965 4.816099 6.428976 26 C 4.016220 4.260434 4.406624 11.267818 4.595452 27 C 4.357406 4.244823 5.177721 11.435558 4.643721 28 C 5.441284 4.805662 6.533552 12.749924 5.489851 29 C 6.146470 5.339084 7.199831 13.836401 6.209792 30 C 5.910122 5.347278 6.670890 13.707031 6.173152 31 C 4.915501 4.833986 5.336000 12.487115 5.420603 32 H 2.098681 2.148339 6.199740 9.293018 1.081124 33 H 3.233189 2.146559 6.076507 12.073611 3.142764 34 H 3.104267 4.808138 1.935357 8.086016 4.178231 35 H 5.074723 6.119626 3.319284 10.910917 6.123165 36 H 6.741581 8.826650 3.347086 7.697995 8.050220 37 H 6.661785 8.905699 4.061249 5.619688 7.855991 38 H 7.840300 10.071484 5.827822 3.467890 8.841815 39 H 6.482655 8.434029 4.882500 3.475632 7.251551 40 H 5.011097 7.018387 2.507431 5.635574 6.031204 41 H 4.118428 4.243267 4.925945 10.627186 4.388183 42 H 7.089036 6.052831 8.277019 14.837354 7.027532 43 H 6.715176 6.067466 7.428575 14.617997 6.969984 44 H 3.253356 3.987943 4.074707 10.890522 4.125896 45 H 2.493326 4.192295 2.733496 9.133495 3.735472 46 H 5.545671 6.777743 2.967700 9.574603 6.505993 47 H 6.584218 7.818534 3.476332 10.519222 7.647103 48 H 6.031714 6.808159 4.164588 11.264753 6.877734 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304346 1.554895 0.000000 14 C 4.747880 2.550086 1.563672 0.000000 15 C 5.799582 3.915474 2.550955 1.532830 0.000000 16 C 5.398371 2.952359 2.506609 1.501454 2.481902 17 C 7.139223 4.728240 4.784838 3.914221 4.696527 18 C 6.566691 4.325391 4.233758 3.664193 4.351789 19 C 10.172153 8.884282 8.870012 8.897665 9.236888 20 C 7.241764 5.291670 5.235217 4.919393 5.470762 21 C 8.212148 6.310026 6.467522 6.131315 6.771273 22 C 9.070203 7.388237 7.530903 7.326340 7.878757 23 C 9.065621 7.595550 7.571424 7.521745 7.911270 24 C 8.191784 6.771962 6.550200 6.575130 6.836264 25 C 7.237462 5.581074 5.300147 5.214938 5.528832 26 C 3.193609 2.500481 1.520110 2.535448 3.005857 27 C 3.504776 3.548982 2.527364 3.635032 3.696511 28 C 4.155738 4.682059 3.803577 4.789749 4.712492 29 C 4.520733 5.038457 4.344051 5.138064 5.153724 30 C 4.277762 4.361739 3.843299 4.427368 4.681283 31 C 3.628606 3.091641 2.556921 3.118292 3.634343 32 H 3.125428 4.440464 5.149609 6.561123 7.512856 33 H 1.080963 2.858919 3.495014 4.821222 5.814763 34 H 4.215338 2.625335 1.921688 2.517341 3.105239 35 H 4.912336 2.757100 2.171639 1.093875 2.160374 36 H 8.062563 5.683346 5.844142 4.953117 5.701876 37 H 8.457951 6.446319 6.751159 6.296726 7.059339 38 H 9.902219 8.241457 8.490004 8.261396 8.866764 39 H 8.442548 7.246368 6.902171 7.053386 7.170714 40 H 6.702638 5.116001 4.594108 4.584655 4.737242 41 H 3.752132 3.784653 2.716785 3.877983 3.845895 42 H 5.346045 6.082765 5.428258 6.193026 6.127556 43 H 4.971068 5.045125 4.692785 5.099405 5.394521 44 H 2.759523 1.091479 2.191818 2.837849 4.246170 45 H 3.315849 1.091666 2.183751 2.738508 4.175255 46 H 5.931195 4.199206 2.760619 2.162462 1.092016 47 H 6.775564 4.719228 3.508384 2.175906 1.093365 48 H 5.770920 4.236038 2.811607 2.171039 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227111 1.371370 0.000000 19 C 7.728607 6.612933 5.696201 0.000000 20 C 3.589429 2.535827 1.466873 4.229470 0.000000 21 C 4.716542 3.035372 2.501064 3.718272 1.402036 22 C 5.971087 4.412297 3.772005 2.451972 2.423553 23 C 6.315813 5.208208 4.266639 1.429584 2.799891 24 C 5.529589 4.940132 3.758697 2.453704 2.423151 25 C 4.145909 3.757951 2.480754 3.720566 1.401788 26 C 3.850919 6.218021 5.724500 10.232159 6.719705 27 C 4.874108 7.224394 6.535225 10.465576 7.335700 28 C 6.135511 8.524619 7.894697 11.801680 8.721232 29 C 6.577682 8.974636 8.533150 12.848697 9.512168 30 C 5.862117 8.191421 7.934853 12.667922 9.052285 31 C 4.509231 6.818492 6.572891 11.426411 7.716835 32 H 6.665951 7.779537 6.864944 8.557185 6.900141 33 H 5.689274 7.582906 7.137524 11.106834 7.961094 34 H 2.466738 4.185857 3.161881 7.043387 3.747534 35 H 2.120458 4.265941 4.329915 9.786687 5.693283 36 H 3.493626 1.080803 2.212804 6.608978 2.938431 37 H 4.822494 2.750681 2.726296 4.586706 2.160781 38 H 6.863930 5.083329 4.650507 2.668520 3.409662 39 H 6.173780 5.880208 4.630991 2.672010 3.408931 40 H 3.759255 4.020041 2.676285 4.598496 2.149756 41 H 4.895951 7.126454 6.260911 9.699912 6.873146 42 H 7.646503 10.046686 9.613933 13.866104 10.585827 43 H 6.503821 8.747287 8.633244 13.560966 9.826295 44 H 3.391077 5.109947 4.976182 9.817376 6.080673 45 H 2.538332 3.850534 3.471689 8.059644 4.409415 46 H 2.756667 4.809633 4.181112 8.531420 5.063246 47 H 2.706594 4.537985 4.424872 9.431625 5.598750 48 H 3.435135 5.729576 5.403092 10.201760 6.510891 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789166 2.426599 1.401388 0.000000 25 C 2.415684 2.790510 2.412787 1.386545 0.000000 26 C 7.976405 9.012933 8.974676 7.878784 6.675537 27 C 8.647855 9.547588 9.309379 8.103323 7.030013 28 C 10.034273 10.932928 10.671198 9.445519 8.398043 29 C 10.788936 11.788678 11.654798 10.483727 9.353190 30 C 10.266016 11.368109 11.397365 10.318605 9.096458 31 C 8.907961 10.035858 10.125861 9.096911 7.840834 32 H 7.634720 8.049610 7.779754 7.048624 6.579703 33 H 8.967350 9.908492 9.952266 9.052505 8.018153 34 H 5.060589 5.945279 5.793924 4.688286 3.508941 35 H 6.794802 8.062205 8.387463 7.527444 6.153705 36 H 2.941296 4.260806 5.276414 5.281980 4.283030 37 H 1.085931 2.137013 3.392468 3.874771 3.403109 38 H 2.151528 1.085299 2.155802 3.407504 3.875736 39 H 3.874452 3.407825 2.155227 1.085321 2.151487 40 H 3.396137 3.875245 3.398750 2.147594 1.084780 41 H 8.201765 8.985336 8.615215 7.358389 6.388459 42 H 11.868124 12.855722 12.693179 11.502851 10.395318 43 H 10.993603 12.148543 12.261532 11.228635 9.973115 44 H 7.021662 8.176066 8.501611 7.742643 6.515710 45 H 5.322249 6.427425 6.749346 6.054316 4.869123 46 H 6.428732 7.406575 7.268991 6.098517 4.871605 47 H 6.816178 7.962483 8.091973 7.103954 5.793499 48 H 7.825602 8.918293 8.900191 7.773942 6.497207 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572225 5.487689 6.306586 7.116506 7.182520 33 H 2.989069 3.376400 3.750430 3.806748 3.456151 34 H 3.193790 3.607871 4.995326 5.875791 5.633266 35 H 2.757339 4.045314 5.007655 5.056861 4.096135 36 H 7.272035 8.299622 9.595201 10.015049 9.187215 37 H 8.269759 9.082430 10.454555 11.093954 10.446334 38 H 9.986324 10.563797 11.949468 12.775943 12.311236 39 H 8.112645 8.152348 9.440585 10.572194 10.548933 40 H 5.868916 6.112153 7.458935 8.461372 8.293232 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386643 2.167076 1.085048 44 H 2.711094 3.937561 4.861521 4.910444 3.989926 45 H 3.451616 4.469017 5.685025 6.099190 5.399170 46 H 3.329269 3.690828 4.799211 5.505171 5.269602 47 H 4.014989 4.757513 5.695096 6.020059 5.451417 48 H 2.668025 3.212682 3.980852 4.301899 3.906044 31 32 33 34 35 31 C 0.000000 32 H 6.463483 0.000000 33 H 3.022467 4.157390 0.000000 34 H 4.431291 4.801077 4.800508 0.000000 35 H 2.815098 7.094985 4.787373 3.515824 0.000000 36 H 7.816506 8.574533 8.517209 5.222977 5.213503 37 H 9.065953 8.094340 9.154052 5.585547 6.807021 38 H 10.965147 8.789069 10.748768 6.965288 8.935755 39 H 9.404228 7.111898 9.320231 4.985299 8.067287 40 H 7.094555 6.257817 7.433847 2.744578 5.604866 41 H 3.370409 5.086479 3.913793 3.164213 4.529133 42 H 3.392302 7.889702 4.568930 6.930102 6.067506 43 H 2.136292 7.998963 4.032709 6.554419 4.565082 44 H 2.767161 5.160348 2.733650 3.624696 2.602208 45 H 4.082675 4.580619 3.813296 2.537797 3.037187 46 H 4.264688 7.234426 6.099993 2.667075 3.062578 47 H 4.444976 8.479310 6.765024 3.925870 2.525925 48 H 3.092694 7.761818 5.617921 3.760478 2.483224 36 37 38 39 40 36 H 0.000000 37 H 2.331657 0.000000 38 H 4.731395 2.467767 0.000000 39 H 6.295794 4.959997 4.299970 0.000000 40 H 4.746259 4.296835 4.960490 2.483295 0.000000 41 H 8.201594 8.748143 10.022501 7.305521 5.429222 42 H 11.083522 12.178519 13.847079 11.549926 9.484250 43 H 9.693833 11.089783 13.060418 11.511489 9.210679 44 H 5.998956 7.017657 8.976274 8.270551 6.089741 45 H 4.751511 5.401858 7.237503 6.646531 4.582892 46 H 5.825734 6.875009 8.439950 6.317535 3.972240 47 H 5.437522 7.020471 8.906511 7.507987 5.106013 48 H 6.734398 8.116838 9.916827 8.029986 5.641082 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423619 5.905237 4.471872 0.000000 45 H 4.544675 7.153997 6.047121 1.775765 0.000000 46 H 3.529056 6.471937 6.104912 4.763970 4.384906 47 H 4.924816 6.946682 6.033093 4.946509 4.831991 48 H 3.566180 5.209577 4.607695 4.432802 4.734083 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344477 0.0740647 0.0661396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9193552541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8650081340 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000543 0.000223 -0.000336 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156632 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003598 0.000002717 -0.000029516 2 9 0.000001951 0.000000494 -0.000004513 3 9 0.000007217 -0.000000273 -0.000003890 4 8 0.000000791 0.000001793 -0.000014193 5 7 0.000001990 0.000007105 0.000004534 6 7 -0.000000354 0.000001821 -0.000005551 7 7 0.000005771 0.000003776 0.000000916 8 7 -0.000005797 0.000011798 0.000003913 9 7 0.035478127 -0.020826681 0.031756979 10 6 -0.000003201 0.000000961 -0.000001054 11 6 -0.000003604 -0.000004379 0.000003472 12 6 -0.000006146 -0.000006471 0.000001849 13 6 -0.000001335 -0.000012663 0.000001030 14 6 0.000001025 -0.000008458 -0.000001882 15 6 -0.000002983 0.000003887 -0.000003244 16 6 -0.000023067 0.000010050 0.000000431 17 6 0.000029385 -0.000004171 -0.000004283 18 6 -0.000042375 0.000005892 -0.000007895 19 6 -0.034521865 0.020269415 -0.030902657 20 6 0.000093214 -0.000048089 0.000084068 21 6 -0.000080383 0.000049768 -0.000153041 22 6 0.000460710 -0.000214360 -0.000206687 23 6 -0.001132536 0.000664081 -0.001017527 24 6 -0.000086975 -0.000007913 0.000546454 25 6 -0.000143050 0.000080820 -0.000051870 26 6 0.000007179 0.000008083 0.000005545 27 6 -0.000002674 -0.000002373 -0.000002727 28 6 -0.000005969 0.000002351 0.000004216 29 6 0.000001966 -0.000000486 -0.000000644 30 6 -0.000000518 0.000000132 0.000000046 31 6 -0.000001348 0.000000762 0.000001543 32 1 -0.000001069 0.000001290 0.000001232 33 1 -0.000001307 0.000000819 0.000001418 34 1 -0.000004205 -0.000002462 0.000015982 35 1 0.000003918 0.000003538 0.000001137 36 1 0.000003179 -0.000001289 -0.000003846 37 1 -0.000013956 0.000006056 -0.000014351 38 1 -0.000011342 0.000002062 0.000018169 39 1 0.000014729 -0.000004004 -0.000013677 40 1 -0.000014925 0.000006156 -0.000006590 41 1 0.000000280 0.000001163 0.000002047 42 1 0.000000941 0.000000727 0.000000046 43 1 0.000000292 -0.000000011 -0.000000308 44 1 -0.000000353 -0.000001045 -0.000001199 45 1 -0.000001607 -0.000001016 -0.000001313 46 1 0.000000654 -0.000000636 0.000001168 47 1 0.000000985 0.000000863 0.000000047 48 1 0.000002241 -0.000001600 -0.000003787 ------------------------------------------------------------------- Cartesian Forces: Max 0.035478127 RMS 0.006044965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970822 RMS 0.003224527 Search for a local minimum. Step number 146 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313769 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86064 -0.00001 0.00000 -0.00001 -0.00001 1.86063 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85831 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 -0.00001 0.00000 -0.00001 -0.00001 1.91480 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91561 0.00001 0.00000 0.00001 0.00001 1.91562 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91167 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11211 -0.00001 0.00000 -0.00001 -0.00001 2.11211 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08015 0.00003 0.00000 0.00003 0.00003 2.08018 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08766 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00846 D4 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D5 1.19078 -0.00000 0.00000 -0.00000 -0.00000 1.19078 D6 -0.92729 0.00000 0.00000 0.00000 0.00000 -0.92729 D7 -3.03079 -0.00000 0.00000 -0.00000 -0.00000 -3.03080 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04821 -0.00000 0.00000 -0.00000 -0.00000 3.04821 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03838 0.00000 0.00000 0.00000 0.00000 -3.03838 D13 0.10612 0.00000 0.00000 0.00000 0.00000 0.10612 D14 -1.58794 0.00000 0.00000 0.00000 0.00000 -1.58793 D15 2.55505 0.00000 0.00000 0.00000 0.00000 2.55505 D16 0.50279 0.00000 0.00000 0.00000 0.00000 0.50280 D17 1.42453 0.00000 0.00000 0.00000 0.00000 1.42453 D18 -0.71566 0.00000 0.00000 0.00000 0.00000 -0.71566 D19 -2.76792 0.00000 0.00000 0.00000 0.00000 -2.76792 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13419 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88144 0.00000 0.00000 0.00000 0.00000 0.88145 D31 3.00789 0.00000 0.00000 0.00000 0.00000 3.00789 D32 -1.16132 0.00000 0.00000 0.00000 0.00000 -1.16132 D33 3.01137 0.00000 0.00000 0.00000 0.00000 3.01137 D34 -1.14537 -0.00000 0.00000 -0.00000 -0.00000 -1.14537 D35 0.96861 0.00000 0.00000 0.00000 0.00000 0.96861 D36 -1.17267 0.00000 0.00000 0.00000 0.00000 -1.17267 D37 0.95377 -0.00000 0.00000 -0.00000 -0.00000 0.95377 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04918 0.00000 0.00000 0.00000 0.00000 -0.04918 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02697 0.00000 0.00000 0.00000 0.00000 2.02697 D51 -1.06778 0.00000 0.00000 0.00000 0.00000 -1.06778 D52 -2.15177 0.00000 0.00000 0.00000 0.00000 -2.15177 D53 1.03667 0.00000 0.00000 0.00000 0.00000 1.03667 D54 0.99805 -0.00000 0.00000 -0.00000 -0.00000 0.99804 D55 3.09729 -0.00000 0.00000 -0.00000 -0.00000 3.09729 D56 -1.08695 -0.00000 0.00000 -0.00000 -0.00000 -1.08695 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12086 D58 0.97838 0.00000 0.00000 0.00000 0.00000 0.97838 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 -0.00000 0.00000 -0.00000 -0.00000 -1.10016 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99878 D63 2.33562 0.00001 0.00000 0.00001 0.00001 2.33563 D64 -0.80329 0.00001 0.00000 0.00001 0.00001 -0.80329 D65 -1.81588 0.00001 0.00000 0.00001 0.00001 -1.81587 D66 1.32839 0.00001 0.00000 0.00001 0.00001 1.32839 D67 0.27307 0.00001 0.00000 0.00001 0.00001 0.27308 D68 -2.86585 0.00001 0.00000 0.00001 0.00001 -2.86584 D69 -0.01434 -0.00000 0.00000 -0.00000 -0.00000 -0.01434 D70 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D71 3.09567 0.00000 0.00000 0.00000 0.00000 3.09567 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84616 0.00000 0.00000 0.00000 0.00000 2.84616 D74 -0.29490 0.00000 0.00000 0.00000 0.00000 -0.29489 D75 -0.31029 0.00001 0.00000 0.00001 0.00001 -0.31028 D76 2.83184 0.00001 0.00000 0.00001 0.00001 2.83184 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03712 0.00000 0.00000 0.00000 0.00000 -0.03712 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10394 0.00000 0.00000 0.00000 0.00000 3.10394 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13186 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 0.00000 0.00000 0.00000 0.00000 -3.11075 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00311 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09788 -0.00000 0.00000 -0.00000 -0.00000 -3.09788 D102 0.02895 -0.00000 0.00000 -0.00000 -0.00000 0.02895 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00078 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03503 0.00000 0.00000 0.00000 0.00000 -0.03503 D106 3.09499 0.00000 0.00000 0.00000 0.00000 3.09499 D107 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00987 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.976259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997788 7.963268 6.676787 2 9 0 -2.063946 10.763775 2.811737 3 9 0 2.429219 9.544167 0.019929 4 8 0 1.047281 8.400027 4.456522 5 7 0 1.088008 11.117026 5.117309 6 7 0 2.050495 10.816158 6.012885 7 7 0 2.794430 12.357523 4.529006 8 7 0 -0.522665 7.364827 6.468701 9 7 0 3.816244 4.330218 11.958369 10 6 0 3.047466 11.588079 5.618864 11 6 0 1.552747 12.026397 4.237274 12 6 0 -0.156866 10.396873 5.118770 13 6 0 -0.093868 9.162209 4.175726 14 6 0 -1.385999 8.299010 4.349923 15 6 0 -1.353476 7.072756 3.430790 16 6 0 -1.511665 7.858376 5.779753 17 6 0 -2.202834 7.296790 8.044437 18 6 0 -0.885212 7.047727 7.757254 19 6 0 3.018517 4.798700 11.244107 20 6 0 0.115961 6.480749 8.667198 21 6 0 -0.085394 6.466348 10.054551 22 6 0 0.861151 5.913851 10.902561 23 6 0 2.039140 5.369375 10.371813 24 6 0 2.255673 5.389622 8.987607 25 6 0 1.300573 5.941194 8.147211 26 6 0 0.035777 9.647512 2.741010 27 6 0 1.180811 9.352949 2.001704 28 6 0 1.318088 9.841724 0.709916 29 6 0 0.344807 10.630039 0.110772 30 6 0 -0.802656 10.931569 0.838365 31 6 0 -0.936708 10.439654 2.127400 32 1 0 3.992591 11.600776 6.143657 33 1 0 0.957100 12.408720 3.420258 34 1 0 0.910664 8.008497 5.338804 35 1 0 -2.250691 8.920590 4.099906 36 1 0 -2.741041 7.101709 8.961174 37 1 0 -0.980771 6.911178 10.478440 38 1 0 0.704235 5.907727 11.976449 39 1 0 3.170903 4.970576 8.581777 40 1 0 1.460194 5.954490 7.074319 41 1 0 1.963670 8.753305 2.449396 42 1 0 0.489391 10.996688 -0.899756 43 1 0 -1.595906 11.543053 0.421026 44 1 0 -0.967029 11.065662 4.822658 45 1 0 -0.325454 10.072162 6.147301 46 1 0 -0.460049 6.479587 3.636797 47 1 0 -2.236662 6.447379 3.586779 48 1 0 -1.327813 7.382419 2.382717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863488 0.000000 3 F 8.733007 5.428644 0.000000 4 O 4.634967 4.239381 4.785622 0.000000 5 N 5.391836 3.921130 5.500547 2.796495 0.000000 6 N 5.836516 5.213322 6.138153 3.044075 1.348689 7 N 7.581044 5.393780 5.327300 4.326610 2.190162 8 N 2.554930 5.225111 7.419556 2.754130 4.301108 9 N 9.355491 12.634405 13.100972 8.972637 10.015196 10 C 7.127662 5.889481 5.992319 3.938967 2.076759 11 C 6.570207 4.087400 4.971486 3.667987 1.348109 12 C 4.052245 3.015622 5.780409 2.424033 1.438170 13 C 4.015659 2.882132 4.876732 1.400710 2.470774 14 C 2.850418 2.983403 5.903826 2.437708 3.827637 15 C 3.746101 3.809412 5.661328 2.928721 5.016105 16 C 1.739032 4.189926 7.179697 2.931302 4.220892 17 C 1.716569 6.278569 9.534116 4.965230 5.830260 18 C 2.543344 6.297346 8.779742 4.056855 5.236612 19 C 8.189679 11.511665 12.200365 7.932631 9.010315 20 C 3.981838 7.575139 9.461023 4.720251 5.919599 21 C 4.704476 8.651063 10.793048 6.029924 6.883461 22 C 6.078544 9.876204 11.578849 6.911377 7.784192 23 C 6.764034 10.153306 11.168821 6.720067 7.845379 24 C 6.289864 9.256457 9.884817 5.572564 7.010407 25 C 4.972609 7.940060 8.961472 4.441982 6.001227 26 C 5.246860 2.379051 3.625401 2.349966 2.985542 27 C 6.422484 3.629743 2.350005 2.636669 3.581560 28 C 7.599930 4.087296 1.341355 4.023542 4.593958 29 C 7.835634 3.621490 2.352051 4.934771 5.084772 30 C 6.907720 2.348022 3.611058 4.787696 4.681705 31 C 5.574716 1.357953 4.070970 3.677104 3.673943 32 H 7.898170 6.963038 6.646339 4.665412 3.118334 33 H 6.782933 3.493260 4.683486 4.141449 2.136724 34 H 4.131373 4.777649 5.740621 0.974875 3.121452 35 H 2.848673 2.256453 6.239921 3.357793 4.123875 36 H 2.454919 7.189212 10.613344 6.027346 6.749792 37 H 4.430330 8.648359 11.311107 6.526344 7.121147 38 H 6.783557 10.734803 12.615770 7.929599 8.621595 39 H 7.116034 9.708664 9.735146 5.769630 7.356619 40 H 4.905795 7.329283 7.974285 3.606107 5.533552 41 H 6.565902 4.516080 2.597020 2.234531 3.670385 42 H 8.875025 4.510982 2.592020 5.978596 6.047966 43 H 7.342661 2.557701 4.511990 5.757628 5.425860 44 H 4.145676 2.310447 6.075825 3.361117 2.076688 45 H 3.445165 3.824483 6.738820 2.745755 2.037277 46 H 4.228826 4.648384 5.551690 2.575283 5.108253 47 H 3.524966 4.388826 6.639500 3.918363 5.933090 48 H 4.643839 3.487050 4.936721 3.313195 5.221252 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329043 6.300203 0.000000 9 N 8.974077 10.985316 7.627021 0.000000 10 C 1.321010 1.357889 5.594991 9.667310 0.000000 11 C 2.205726 1.317774 5.569277 11.134177 2.082090 12 C 2.418199 3.591952 3.339076 9.968451 3.454969 13 C 3.272461 4.321702 2.944857 9.960254 4.223208 14 C 4.572851 5.829201 2.471288 10.035094 5.664257 15 C 5.680431 6.807346 3.162982 10.342492 6.674137 16 C 4.635926 6.352098 1.302445 8.888747 5.892559 17 C 5.882514 7.933595 2.304461 7.768444 7.201682 18 C 5.085496 7.221861 1.375631 6.865706 6.376007 19 C 8.031970 10.113289 6.475298 1.168766 8.817021 20 C 5.439078 7.670417 2.454144 5.398953 6.631055 21 C 6.310145 8.575020 3.722470 4.838426 7.464734 22 C 7.025388 9.267183 4.866148 3.514997 8.055699 23 C 6.976233 9.140190 5.077298 2.599059 7.891738 24 C 6.191797 8.289814 4.238570 3.518970 7.099030 25 C 5.374291 7.516135 2.858028 4.842393 6.428957 26 C 4.016216 4.260429 4.406608 11.292709 4.595446 27 C 4.357397 4.244818 5.177694 11.458993 4.643712 28 C 5.441271 4.805650 6.533529 12.772830 5.489835 29 C 6.146458 5.339067 7.199818 13.860165 6.209773 30 C 5.910115 5.347261 6.670887 13.731955 6.173137 31 C 4.915499 4.833975 5.335999 12.512542 5.420595 32 H 2.098681 2.148337 6.199714 9.311444 1.081124 33 H 3.233185 2.146560 6.076477 12.096952 3.142762 34 H 3.104280 4.808156 1.935307 8.111151 4.178249 35 H 5.074728 6.119630 3.319287 10.937763 6.123169 36 H 6.741540 8.826615 3.347065 7.724139 8.050178 37 H 6.661728 8.905649 4.061240 5.644723 7.855926 38 H 7.840230 10.071405 5.827840 3.489049 8.841721 39 H 6.482695 8.434078 4.882619 3.496842 7.251581 40 H 5.011079 7.018378 2.507499 5.660670 6.031178 41 H 4.118417 4.243268 4.925906 10.649709 4.388176 42 H 7.089023 6.052811 8.277006 14.860725 7.027510 43 H 6.715170 6.067446 7.428579 14.643314 6.969968 44 H 3.253359 3.987945 4.074690 10.916240 4.125898 45 H 2.493338 4.192306 2.733470 9.159263 3.735484 46 H 5.545672 6.777743 2.967701 9.599742 6.505994 47 H 6.584219 7.818534 3.476344 10.545310 7.647103 48 H 6.031720 6.808164 4.164593 11.290278 6.877739 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304347 1.554895 0.000000 14 C 4.747877 2.550082 1.563668 0.000000 15 C 5.799579 3.915470 2.550952 1.532829 0.000000 16 C 5.398357 2.952345 2.506598 1.501454 2.481905 17 C 7.139192 4.728216 4.784815 3.914217 4.696524 18 C 6.566662 4.325374 4.233745 3.664205 4.351803 19 C 10.172699 8.884951 8.870692 8.898410 9.237617 20 C 7.241740 5.291673 5.235225 4.919433 5.470803 21 C 8.212086 6.309997 6.467482 6.131313 6.771260 22 C 9.070148 7.388239 7.530884 7.326373 7.878769 23 C 9.065599 7.595567 7.571447 7.521802 7.911331 24 C 8.191858 6.772060 6.550340 6.575289 6.836454 25 C 7.237464 5.581098 5.300198 5.215013 5.528927 26 C 3.193603 2.500480 1.520111 2.535450 3.005859 27 C 3.504773 3.548980 2.527362 3.635029 3.696508 28 C 4.155733 4.682059 3.803577 4.789751 4.712493 29 C 4.520725 5.038461 4.344054 5.138073 5.153731 30 C 4.277751 4.361745 3.843305 4.427381 4.681294 31 C 3.628596 3.091646 2.556928 3.118305 3.634353 32 H 3.125426 4.440469 5.149613 6.561126 7.512859 33 H 1.080963 2.858915 3.495012 4.821215 5.814757 34 H 4.215348 2.625333 1.921689 2.517329 3.105231 35 H 4.912336 2.757099 2.171638 1.093874 2.160371 36 H 8.062531 5.683321 5.844117 4.953110 5.701870 37 H 8.457915 6.446313 6.751144 6.296746 7.059348 38 H 9.902168 8.241462 8.489989 8.261429 8.866779 39 H 8.442614 7.246458 6.902304 7.053539 7.170901 40 H 6.702645 5.116035 4.594172 4.584749 4.737358 41 H 3.752133 3.784646 2.716778 3.877973 3.845885 42 H 5.346036 6.082769 5.428261 6.193036 6.127564 43 H 4.971055 5.045133 4.692793 5.099422 5.394535 44 H 2.759521 1.091479 2.191818 2.837847 4.246168 45 H 3.315852 1.091666 2.183748 2.738502 4.175249 46 H 5.931191 4.199202 2.760615 2.162461 1.092016 47 H 6.775560 4.719221 3.508379 2.175903 1.093365 48 H 5.770922 4.236040 2.811610 2.171042 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227129 1.371362 0.000000 19 C 7.729381 6.613687 5.696962 0.000000 20 C 3.589479 2.535856 1.466905 4.230199 0.000000 21 C 4.716554 3.035415 2.501056 3.718919 1.401962 22 C 5.971147 4.412415 3.772058 2.452437 2.423537 23 C 6.315882 5.208259 4.266688 1.430296 2.799908 24 C 5.529729 4.940156 3.758755 2.454163 2.423136 25 C 4.145977 3.757934 2.480754 3.721208 1.401717 26 C 3.850915 6.218007 5.724492 10.232809 6.719712 27 C 4.874098 7.224366 6.535200 10.466153 7.335683 28 C 6.135505 8.524599 7.894677 11.802234 8.721216 29 C 6.577686 8.974634 8.533146 12.849295 9.512171 30 C 5.862127 8.191434 7.934864 12.668580 9.052308 31 C 4.509241 6.818503 6.572904 11.427095 7.716864 32 H 6.665945 7.779496 6.864904 8.557550 6.900087 33 H 5.689258 7.582879 7.137499 11.107406 7.961077 34 H 2.466709 4.185791 3.161827 7.044036 3.747502 35 H 2.120459 4.265952 4.329936 9.787448 5.693331 36 H 3.493615 1.080801 2.212790 6.609700 2.938447 37 H 4.822519 2.750729 2.726286 4.587278 2.160715 38 H 6.863985 5.083431 4.650544 2.668739 3.409629 39 H 6.173911 5.880226 4.631033 2.672221 3.408899 40 H 3.759339 4.020034 2.676284 4.599060 2.149692 41 H 4.895930 7.126407 6.260869 9.700440 6.873107 42 H 7.646507 10.046687 9.613930 13.866685 10.585828 43 H 6.503837 8.747314 8.633265 13.561647 9.826330 44 H 3.391068 5.109939 4.976178 9.818065 6.080690 45 H 2.538314 3.850503 3.471669 8.060334 4.409419 46 H 2.756668 4.809616 4.181114 8.532114 5.063272 47 H 2.706597 4.537990 4.424895 9.432376 5.598803 48 H 3.435140 5.729578 5.403106 10.202471 6.510928 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788961 2.426223 1.401187 0.000000 25 C 2.415499 2.790304 2.412740 1.386619 0.000000 26 C 7.976363 9.012901 8.974691 7.878930 6.675591 27 C 8.647778 9.547504 9.309367 8.103463 7.030054 28 C 10.034198 10.932841 10.671180 9.445657 8.398083 29 C 10.788889 11.788628 11.654798 10.483872 9.353240 30 C 10.266000 11.368105 11.397388 10.318755 9.096519 31 C 8.907952 10.035868 10.125895 9.097062 7.840898 32 H 7.634619 8.049485 7.779694 7.048643 6.579670 33 H 8.967297 9.908451 9.952252 9.052591 8.018164 34 H 5.060496 5.945199 5.793928 4.688423 3.508977 35 H 6.794822 8.062268 8.387527 7.527594 6.153776 36 H 2.941362 4.260959 5.276458 5.281958 4.282986 37 H 1.085935 2.137105 3.392402 3.874569 3.402944 38 H 2.151573 1.085309 2.155610 3.407136 3.875539 39 H 3.874257 3.407457 2.155030 1.085331 2.151530 40 H 3.395971 3.875041 3.398677 2.147681 1.084783 41 H 8.201659 8.985213 8.615182 7.358520 6.388486 42 H 11.868074 12.855665 12.693173 11.502994 10.395367 43 H 10.993606 12.148565 12.261567 11.228788 9.973181 44 H 7.021657 8.176101 8.501639 7.742741 6.515738 45 H 5.322229 6.427448 6.749372 6.054398 4.869138 46 H 6.428694 7.406549 7.269041 6.098716 4.871704 47 H 6.816185 7.962523 8.092049 7.104144 5.793599 48 H 7.825587 8.918296 8.900246 7.774135 6.497302 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572219 5.487678 6.306566 7.116485 7.182503 33 H 2.989061 3.376401 3.750432 3.806745 3.456138 34 H 3.193796 3.607875 4.995330 5.875797 5.633274 35 H 2.757344 4.045316 5.007664 5.056877 4.096156 36 H 7.272020 8.299592 9.595180 10.015048 9.187231 37 H 8.269747 9.082386 10.454517 11.093945 10.446355 38 H 9.986299 10.563722 11.949390 12.775904 12.311241 39 H 8.112786 8.152485 9.440720 10.572334 10.549078 40 H 5.868982 6.112201 7.458982 8.461432 8.293307 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711093 3.937560 4.861526 4.910453 3.989936 45 H 3.451613 4.469013 5.685023 6.099193 5.399176 46 H 3.329268 3.690821 4.799205 5.505170 5.269606 47 H 4.014991 4.757512 5.695100 6.020071 5.451433 48 H 2.668032 3.212686 3.980859 4.301910 3.906057 31 32 33 34 35 31 C 0.000000 32 H 6.463475 0.000000 33 H 3.022452 4.157388 0.000000 34 H 4.431300 4.801096 4.800514 0.000000 35 H 2.815117 7.094990 4.787368 3.515814 0.000000 36 H 7.816518 8.574486 8.517181 5.222909 5.213512 37 H 9.065978 8.094257 9.154029 5.585472 6.807065 38 H 10.965164 8.788946 10.748733 6.965212 8.935820 39 H 9.404374 7.111902 9.320310 4.985430 8.067432 40 H 7.094634 6.257772 7.433865 2.744620 5.604958 41 H 3.370408 5.086470 3.913799 3.164212 4.529128 42 H 3.392303 7.889676 4.568928 6.930107 6.067524 43 H 2.136292 7.998946 4.032693 6.554427 4.565107 44 H 2.767168 5.160350 2.733643 3.624692 2.602209 45 H 4.082681 4.580632 3.813294 2.537788 3.037183 46 H 4.264694 7.234427 6.099986 2.667068 3.062575 47 H 4.444989 8.479311 6.765016 3.925856 2.525920 48 H 3.092707 7.761824 5.617920 3.760480 2.483225 36 37 38 39 40 36 H 0.000000 37 H 2.331727 0.000000 38 H 4.731533 2.467831 0.000000 39 H 6.295772 4.959805 4.299594 0.000000 40 H 4.746231 4.296697 4.960297 2.483353 0.000000 41 H 8.201544 8.748069 10.022387 7.305651 5.429251 42 H 11.083524 12.178511 13.847034 11.550065 9.484308 43 H 9.693864 11.089826 13.060450 11.511636 9.210759 44 H 5.998947 7.017678 8.976311 8.270643 6.089784 45 H 4.751477 5.401854 7.237524 6.646606 4.582917 46 H 5.825715 6.874992 8.439928 6.317733 3.972357 47 H 5.437524 7.020496 8.906552 7.508176 5.106135 48 H 6.734397 8.116849 9.916836 8.030179 5.641196 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423614 5.905246 4.471884 0.000000 45 H 4.544665 7.154001 6.047131 1.775765 0.000000 46 H 3.529041 6.471936 6.104920 4.763967 4.384900 47 H 4.924807 6.946696 6.033113 4.946504 4.831981 48 H 3.566180 5.209588 4.607709 4.432804 4.734082 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343010 0.0740107 0.0660869 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0331243985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9787582286 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245589 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002360 -0.000013031 0.000003580 2 9 -0.000000906 -0.000001391 0.000000451 3 9 -0.000000653 0.000001392 0.000001836 4 8 -0.000003790 -0.000008526 0.000000009 5 7 -0.000005050 0.000004569 0.000003500 6 7 0.000000792 -0.000002952 -0.000000643 7 7 -0.000002746 -0.000000312 0.000000610 8 7 0.000002025 -0.000001045 -0.000000461 9 7 -0.009856149 0.005787338 -0.008822608 10 6 -0.000000329 0.000000491 0.000001275 11 6 0.000000128 0.000001231 -0.000000724 12 6 0.000000121 -0.000002569 0.000000001 13 6 0.000003281 -0.000003255 -0.000001314 14 6 -0.000000549 -0.000004884 -0.000004467 15 6 -0.000004835 -0.000001743 -0.000000095 16 6 0.000008768 0.000001563 0.000000946 17 6 -0.000005940 0.000008158 0.000002838 18 6 0.000010895 -0.000007028 -0.000000038 19 6 0.009589843 -0.005630800 0.008586544 20 6 -0.000025698 0.000015141 -0.000023132 21 6 0.000017953 -0.000022408 0.000041192 22 6 -0.000128350 0.000060443 0.000057455 23 6 0.000314266 -0.000184734 0.000282962 24 6 0.000024187 0.000002384 -0.000151487 25 6 0.000044329 -0.000012932 0.000015383 26 6 0.000003913 0.000007514 0.000002295 27 6 -0.000001348 -0.000004294 -0.000001123 28 6 0.000002729 0.000000335 -0.000000662 29 6 0.000000058 0.000000116 0.000000151 30 6 0.000000539 -0.000000334 -0.000000277 31 6 0.000001271 0.000000541 -0.000000280 32 1 -0.000001303 0.000001259 0.000001315 33 1 -0.000001145 0.000001456 0.000001181 34 1 0.000004867 0.000008270 -0.000000607 35 1 0.000003374 0.000004958 0.000001293 36 1 -0.000001465 0.000000110 0.000000139 37 1 0.000002150 -0.000004470 0.000003569 38 1 0.000001742 -0.000001633 -0.000005242 39 1 -0.000003525 0.000002293 0.000004358 40 1 0.000004203 -0.000002870 0.000001936 41 1 0.000001300 0.000001546 0.000000378 42 1 0.000000931 0.000000669 0.000000361 43 1 0.000000473 -0.000000066 -0.000000158 44 1 -0.000001067 -0.000001431 -0.000001614 45 1 -0.000000421 0.000001973 0.000000908 46 1 0.000000812 -0.000000496 -0.000000050 47 1 0.000000715 -0.000000583 -0.000001866 48 1 0.000001962 0.000000036 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856149 RMS 0.001679415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438553 RMS 0.000895841 Search for a local minimum. Step number 147 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313860 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59151 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86064 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91562 -0.00000 0.00000 -0.00001 -0.00001 1.91561 A31 1.91167 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.14000 -0.00000 0.00000 -0.00001 -0.00001 -3.14001 D3 0.00846 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D5 1.19078 -0.00000 0.00000 -0.00002 -0.00002 1.19076 D6 -0.92729 -0.00001 0.00000 -0.00002 -0.00002 -0.92731 D7 -3.03080 -0.00000 0.00000 -0.00001 -0.00001 -3.03081 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04821 -0.00000 0.00000 -0.00000 -0.00000 3.04821 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03838 0.00000 0.00000 0.00000 0.00000 -3.03838 D13 0.10612 0.00000 0.00000 0.00001 0.00001 0.10613 D14 -1.58793 0.00000 0.00000 0.00001 0.00001 -1.58793 D15 2.55505 0.00000 0.00000 0.00001 0.00001 2.55506 D16 0.50280 0.00000 0.00000 0.00001 0.00001 0.50281 D17 1.42453 0.00000 0.00000 0.00000 0.00000 1.42454 D18 -0.71566 0.00000 0.00000 0.00000 0.00000 -0.71566 D19 -2.76792 0.00000 0.00000 0.00000 0.00000 -2.76792 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13204 0.00000 0.00000 0.00001 0.00001 3.13205 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88145 -0.00000 0.00000 -0.00000 -0.00000 0.88145 D31 3.00789 0.00000 0.00000 0.00000 0.00000 3.00789 D32 -1.16132 -0.00000 0.00000 -0.00000 -0.00000 -1.16132 D33 3.01137 0.00000 0.00000 0.00000 0.00000 3.01137 D34 -1.14537 0.00000 0.00000 0.00000 0.00000 -1.14537 D35 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D36 -1.17267 0.00000 0.00000 0.00000 0.00000 -1.17267 D37 0.95377 0.00000 0.00000 0.00001 0.00001 0.95378 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04918 0.00000 0.00000 0.00001 0.00001 -0.04917 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02697 0.00000 0.00000 0.00001 0.00001 2.02698 D51 -1.06778 0.00000 0.00000 0.00000 0.00000 -1.06777 D52 -2.15177 0.00000 0.00000 0.00001 0.00001 -2.15176 D53 1.03667 0.00000 0.00000 0.00000 0.00000 1.03667 D54 0.99804 0.00000 0.00000 0.00001 0.00001 0.99805 D55 3.09729 0.00000 0.00000 0.00001 0.00001 3.09730 D56 -1.08695 0.00000 0.00000 0.00001 0.00001 -1.08694 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97838 -0.00000 0.00000 -0.00000 -0.00000 0.97838 D59 3.07733 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99878 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33563 0.00001 0.00000 0.00003 0.00003 2.33566 D64 -0.80329 0.00001 0.00000 0.00002 0.00002 -0.80327 D65 -1.81587 0.00001 0.00000 0.00003 0.00003 -1.81584 D66 1.32839 0.00001 0.00000 0.00002 0.00002 1.32842 D67 0.27308 0.00001 0.00000 0.00003 0.00003 0.27310 D68 -2.86584 0.00001 0.00000 0.00002 0.00002 -2.86582 D69 -0.01434 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D71 3.09567 0.00000 0.00000 0.00000 0.00000 3.09568 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84616 0.00001 0.00000 0.00003 0.00003 2.84620 D74 -0.29489 0.00001 0.00000 0.00003 0.00003 -0.29486 D75 -0.31028 0.00001 0.00000 0.00004 0.00004 -0.31025 D76 2.83184 0.00001 0.00000 0.00004 0.00004 2.83188 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03712 0.00000 0.00000 0.00000 0.00000 -0.03712 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10394 0.00000 0.00000 0.00000 0.00000 3.10394 D81 -3.13186 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11075 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00311 0.00000 0.00000 0.00000 0.00000 0.00311 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13862 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09788 -0.00000 0.00000 -0.00000 -0.00000 -3.09788 D102 0.02895 -0.00000 0.00000 -0.00000 -0.00000 0.02894 D103 -0.00078 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03503 0.00000 0.00000 0.00000 0.00000 -0.03503 D106 3.09499 0.00000 0.00000 0.00000 0.00000 3.09500 D107 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033021 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997250 7.962778 6.677389 2 9 0 -2.063861 10.763408 2.812351 3 9 0 2.429095 9.544087 0.020085 4 8 0 1.047658 8.399839 4.456812 5 7 0 1.088275 11.116832 5.117620 6 7 0 2.050863 10.815999 6.013104 7 7 0 2.794572 12.357429 4.529179 8 7 0 -0.522088 7.364529 6.469136 9 7 0 3.798770 4.341079 11.941875 10 6 0 3.047754 11.587982 5.619003 11 6 0 1.552883 12.026242 4.237556 12 6 0 -0.156552 10.396605 5.119187 13 6 0 -0.093565 9.161954 4.176124 14 6 0 -1.385633 8.298676 4.350426 15 6 0 -1.353116 7.072430 3.431279 16 6 0 -1.511163 7.858013 5.780260 17 6 0 -2.202180 7.296347 8.044977 18 6 0 -0.884550 7.047389 7.757700 19 6 0 3.019034 4.798910 11.243828 20 6 0 0.116696 6.480485 8.667558 21 6 0 -0.084655 6.466037 10.054986 22 6 0 0.861877 5.913651 10.902959 23 6 0 2.040052 5.369239 10.372033 24 6 0 2.256575 5.389549 8.987622 25 6 0 1.301378 5.941051 8.147414 26 6 0 0.035920 9.647274 2.741401 27 6 0 1.180899 9.352781 2.001981 28 6 0 1.318019 9.841574 0.710183 29 6 0 0.344632 10.629837 0.111142 30 6 0 -0.802776 10.931295 0.838851 31 6 0 -0.936671 10.439362 2.127896 32 1 0 3.992927 11.600723 6.143708 33 1 0 0.957140 12.408548 3.420602 34 1 0 0.911156 8.008308 5.339101 35 1 0 -2.250379 8.920211 4.100486 36 1 0 -2.740320 7.101215 8.961745 37 1 0 -0.980064 6.910769 10.478897 38 1 0 0.704997 5.907477 11.976842 39 1 0 3.171813 4.970615 8.581721 40 1 0 1.460909 5.954421 7.074511 41 1 0 1.963838 8.753179 2.449590 42 1 0 0.489094 10.996503 -0.899397 43 1 0 -1.596104 11.542736 0.421596 44 1 0 -0.966783 11.065348 4.823154 45 1 0 -0.325026 10.071877 6.147731 46 1 0 -0.459640 6.479309 3.637207 47 1 0 -2.236254 6.447002 3.587332 48 1 0 -1.327555 7.382108 2.383209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863462 0.000000 3 F 8.733009 5.428641 0.000000 4 O 4.635004 4.239370 4.785626 0.000000 5 N 5.391887 3.921115 5.500562 2.796491 0.000000 6 N 5.836573 5.213305 6.138167 3.044059 1.348691 7 N 7.581092 5.393772 5.327325 4.326599 2.190158 8 N 2.554935 5.225085 7.419583 2.754164 4.301121 9 N 9.328312 12.608131 13.079616 8.948091 9.991399 10 C 7.127717 5.889468 5.992339 3.938950 2.076759 11 C 6.570254 4.087395 4.971509 3.667986 1.348110 12 C 4.052292 3.015604 5.780415 2.424033 1.438167 13 C 4.015686 2.882118 4.876730 1.400711 2.470771 14 C 2.850420 2.983382 5.903816 2.437715 3.827637 15 C 3.746081 3.809402 5.661312 2.928728 5.016106 16 C 1.739043 4.189902 7.179700 2.931323 4.220908 17 C 1.716555 6.278536 9.534146 4.965287 5.830319 18 C 2.543326 6.297305 8.779774 4.056897 5.236642 19 C 8.188901 11.510902 12.199883 7.931999 9.009683 20 C 3.981787 7.575072 9.461059 4.720275 5.919606 21 C 4.704423 8.651035 10.793172 6.030031 6.883548 22 C 6.078423 9.876134 11.578998 6.911474 7.784246 23 C 6.763966 10.153224 11.168864 6.720062 7.845352 24 C 6.289782 9.256268 9.884668 5.572394 7.010250 25 C 4.972580 7.939953 8.961421 4.441909 6.001147 26 C 5.246870 2.379048 3.625396 2.349966 2.985543 27 C 6.422497 3.629743 2.350001 2.636673 3.581572 28 C 7.599932 4.087297 1.341352 4.023546 4.593971 29 C 7.835622 3.621492 2.352049 4.934773 5.084780 30 C 6.907702 2.348026 3.611055 4.787695 4.681706 31 C 5.574706 1.357955 4.070966 3.677100 3.673939 32 H 7.898229 6.963025 6.646358 4.665392 3.118334 33 H 6.782974 3.493265 4.683514 4.141457 2.136726 34 H 4.131431 4.777632 5.740617 0.974866 3.121434 35 H 2.848670 2.256425 6.239902 3.357797 4.123871 36 H 2.454911 7.189180 10.613376 6.027406 6.749861 37 H 4.430262 8.648316 11.311210 6.526446 7.121255 38 H 6.783443 10.734735 12.615922 7.929700 8.621671 39 H 7.115957 9.708468 9.734982 5.769445 7.356433 40 H 4.905750 7.329146 7.974209 3.605995 5.533423 41 H 6.565928 4.516079 2.597016 2.234541 3.670401 42 H 8.875008 4.510985 2.592019 5.978598 6.047975 43 H 7.342633 2.557706 4.511988 5.757625 5.425858 44 H 4.145711 2.310428 6.075828 3.361118 2.076686 45 H 3.445231 3.824464 6.738827 2.745757 2.037272 46 H 4.228812 4.648378 5.551687 2.575293 5.108256 47 H 3.524932 4.388812 6.639478 3.918373 5.933093 48 H 4.643817 3.487047 4.936693 3.313192 5.221245 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329051 6.300216 0.000000 9 N 8.951541 10.964412 7.600128 0.000000 10 C 1.321009 1.357890 5.595003 9.646778 0.000000 11 C 2.205730 1.317771 5.569293 11.111358 2.082093 12 C 2.418193 3.591946 3.339082 9.942990 3.454964 13 C 3.272450 4.321695 2.944872 9.934686 4.223197 14 C 4.572846 5.829197 2.471290 10.008532 5.664251 15 C 5.680423 6.807343 3.162990 10.316611 6.674129 16 C 4.635938 6.352110 1.302438 8.861699 5.892571 17 C 5.882587 7.933657 2.304481 7.741500 7.201756 18 C 5.085537 7.221898 1.375628 6.838488 6.376051 19 C 8.031388 10.112769 6.474538 1.142307 8.816517 20 C 5.439100 7.670441 2.454107 5.371766 6.631087 21 C 6.310262 8.575138 3.722493 4.812150 7.464868 22 C 7.025481 9.267290 4.866127 3.489652 8.055823 23 C 6.976214 9.140188 5.077238 2.571888 7.891737 24 C 6.191642 8.289662 4.238430 3.493603 7.098882 25 C 5.374208 7.516059 2.857960 4.816100 6.428881 26 C 4.016211 4.260428 4.406621 11.267807 4.595441 27 C 4.357402 4.244830 5.177720 11.435554 4.643718 28 C 5.441281 4.805671 6.533551 12.749920 5.489849 29 C 6.146465 5.339085 7.199828 13.836394 6.209786 30 C 5.910115 5.347270 6.670886 13.707018 6.173142 31 C 4.915492 4.833976 5.335996 12.487100 5.420591 32 H 2.098681 2.148339 6.199726 9.292947 1.081124 33 H 3.233189 2.146559 6.076496 12.073567 3.142764 34 H 3.104246 4.808127 1.935360 8.086006 4.178213 35 H 5.074722 6.119622 3.319283 10.910914 6.123162 36 H 6.741627 8.826690 3.347086 7.698001 8.050268 37 H 6.661880 8.905792 4.061259 5.619686 7.856094 38 H 7.840351 10.071538 5.827827 3.467890 8.841875 39 H 6.482502 8.433886 4.882494 3.475633 7.251388 40 H 5.010945 7.018254 2.507422 5.635574 6.031052 41 H 4.118426 4.243280 4.925944 10.627185 4.388184 42 H 7.089033 6.052834 8.277017 14.837348 7.027527 43 H 6.715168 6.067455 7.428571 14.617981 6.969972 44 H 3.253359 3.987943 4.074686 10.890476 4.125897 45 H 2.493329 4.192296 2.733472 9.133446 3.735475 46 H 5.545664 6.777744 2.967715 9.574632 6.505987 47 H 6.584215 7.818532 3.476351 10.519260 7.647098 48 H 6.031704 6.808153 4.164599 11.264775 6.877723 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304348 1.554895 0.000000 14 C 4.747880 2.550086 1.563672 0.000000 15 C 5.799583 3.915474 2.550955 1.532830 0.000000 16 C 5.398374 2.952361 2.506610 1.501455 2.481901 17 C 7.139248 4.728260 4.784848 3.914220 4.696516 18 C 6.566694 4.325388 4.233760 3.664194 4.351793 19 C 10.172108 8.884243 8.869998 8.897666 9.236911 20 C 7.241752 5.291654 5.235214 4.919395 5.470774 21 C 8.212180 6.310043 6.467539 6.131322 6.771277 22 C 9.070219 7.388241 7.530913 7.326346 7.878767 23 C 9.065585 7.595516 7.571413 7.521746 7.911290 24 C 8.191704 6.771897 6.550168 6.575126 6.836293 25 C 7.237388 5.581010 5.300115 5.214934 5.528859 26 C 3.193610 2.500482 1.520109 2.535447 3.005857 27 C 3.504791 3.548988 2.527364 3.635026 3.696501 28 C 4.155755 4.682065 3.803577 4.789743 4.712481 29 C 4.520742 5.038461 4.344051 5.138059 5.153717 30 C 4.277761 4.361741 3.843299 4.427366 4.681282 31 C 3.628599 3.091640 2.556921 3.118292 3.634346 32 H 3.125427 4.440464 5.149601 6.561119 7.512848 33 H 1.080963 2.858919 3.495021 4.821224 5.814770 34 H 4.215331 2.625325 1.921686 2.517346 3.105250 35 H 4.912333 2.757100 2.171638 1.093875 2.160374 36 H 8.062596 5.683371 5.844153 4.953116 5.701861 37 H 8.458027 6.446372 6.751197 6.296740 7.059336 38 H 9.902260 8.241479 8.490025 8.261404 8.866769 39 H 8.442428 7.246277 6.902122 7.053379 7.170750 40 H 6.702521 5.115904 4.594051 4.584646 4.737280 41 H 3.752152 3.784660 2.716785 3.877977 3.845883 42 H 5.346055 6.082770 5.428258 6.193021 6.127547 43 H 4.971062 5.045125 4.692785 5.099405 5.394522 44 H 2.759521 1.091479 2.191818 2.837848 4.246170 45 H 3.315849 1.091666 2.183751 2.738510 4.175256 46 H 5.931201 4.199207 2.760621 2.162462 1.092016 47 H 6.775565 4.719228 3.508384 2.175906 1.093365 48 H 5.770920 4.236038 2.811606 2.171039 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227111 1.371371 0.000000 19 C 7.728608 6.612936 5.696202 0.000000 20 C 3.589429 2.535828 1.466873 4.229471 0.000000 21 C 4.716546 3.035369 2.501064 3.718272 1.402036 22 C 5.971090 4.412296 3.772005 2.451972 2.423554 23 C 6.315814 5.208211 4.266640 1.429584 2.799892 24 C 5.529587 4.940137 3.758698 2.453704 2.423151 25 C 4.145907 3.757957 2.480754 3.720566 1.401788 26 C 3.850920 6.218028 5.724502 10.232149 6.719704 27 C 4.874106 7.224399 6.535228 10.465573 7.335702 28 C 6.135508 8.524622 7.894699 11.801678 8.721234 29 C 6.577680 8.974639 8.533151 12.848690 9.512168 30 C 5.862116 8.191425 7.934853 12.667910 9.052282 31 C 4.509232 6.818498 6.572891 11.426397 7.716831 32 H 6.665956 7.779578 6.864955 8.557123 6.900132 33 H 5.689277 7.582925 7.137525 11.106794 7.961082 34 H 2.466746 4.185871 3.161889 7.043379 3.747537 35 H 2.120459 4.265943 4.329915 9.786684 5.693282 36 H 3.493626 1.080803 2.212805 6.608984 2.938434 37 H 4.822502 2.750673 2.726298 4.586705 2.160781 38 H 6.863934 5.083326 4.650507 2.668520 3.409662 39 H 6.173776 5.880214 4.630991 2.672011 3.408931 40 H 3.759250 4.020049 2.676286 4.598496 2.149756 41 H 4.895948 7.126459 6.260916 9.699913 6.873151 42 H 7.646500 10.046688 9.613934 13.866098 10.585827 43 H 6.503820 8.747291 8.633243 13.560952 9.826290 44 H 3.391076 5.109963 4.976175 9.817334 6.080653 45 H 2.538336 3.850561 3.471685 8.059598 4.409393 46 H 2.756665 4.809619 4.181115 8.531448 5.063260 47 H 2.706593 4.537968 4.424878 9.431660 5.598768 48 H 3.435135 5.729567 5.403096 10.201780 6.510901 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402270 0.000000 24 C 2.789166 2.426599 1.401388 0.000000 25 C 2.415684 2.790510 2.412787 1.386545 0.000000 26 C 7.976423 9.012945 8.974668 7.878757 6.675511 27 C 8.647878 9.547607 9.309378 8.103300 7.029989 28 C 10.034295 10.932947 10.671198 9.445497 8.398021 29 C 10.788955 11.788693 11.654794 10.483704 9.353167 30 C 10.266030 11.368118 11.397355 10.318579 9.096433 31 C 8.907974 10.035865 10.125850 9.096883 7.840808 32 H 7.634774 8.049642 7.779707 7.048507 6.579601 33 H 8.967376 9.908503 9.952234 9.052436 8.018090 34 H 5.060613 5.945295 5.793918 4.688257 3.508908 35 H 6.794807 8.062207 8.387461 7.527437 6.153698 36 H 2.941289 4.260803 5.276420 5.281991 4.283041 37 H 1.085931 2.137012 3.392468 3.874770 3.403109 38 H 2.151528 1.085299 2.155802 3.407504 3.875735 39 H 3.874452 3.407825 2.155227 1.085321 2.151487 40 H 3.396137 3.875244 3.398749 2.147593 1.084780 41 H 8.201791 8.985360 8.615217 7.358367 6.388435 42 H 11.868143 12.855737 12.693176 11.502829 10.395296 43 H 10.993614 12.148549 12.261521 11.228609 9.973090 44 H 7.021672 8.176063 8.501574 7.742578 6.515648 45 H 5.322265 6.427424 6.749305 6.054241 4.869049 46 H 6.428738 7.406587 7.269016 6.098552 4.871639 47 H 6.816178 7.962493 8.092005 7.104003 5.793546 48 H 7.825608 8.918303 8.900209 7.773966 6.497229 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572212 5.487681 6.306578 7.116496 7.182507 33 H 2.989078 3.376428 3.750461 3.806770 3.456157 34 H 3.193790 3.607872 4.995327 5.875791 5.633265 35 H 2.757336 4.045307 5.007647 5.056854 4.096130 36 H 7.272043 8.299628 9.595205 10.015052 9.187220 37 H 8.269796 9.082471 10.454596 11.093990 10.446366 38 H 9.986347 10.563828 11.949499 12.775969 12.311255 39 H 8.112601 8.152306 9.440546 10.572155 10.548892 40 H 5.868867 6.112104 7.458891 8.461330 8.293191 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711096 3.937567 4.861530 4.910451 3.989930 45 H 3.451616 4.469021 5.685030 6.099194 5.399172 46 H 3.329273 3.690823 4.799205 5.505168 5.269604 47 H 4.014987 4.757502 5.695082 6.020048 5.451413 48 H 2.668023 3.212667 3.980836 4.301889 3.906043 31 32 33 34 35 31 C 0.000000 32 H 6.463470 0.000000 33 H 3.022466 4.157390 0.000000 34 H 4.431291 4.801057 4.800507 0.000000 35 H 2.815096 7.094982 4.787370 3.515827 0.000000 36 H 7.816513 8.574586 8.517234 5.222992 5.213504 37 H 9.065985 8.094453 9.154117 5.585589 6.807032 38 H 10.965164 8.789141 10.748802 6.965314 8.935759 39 H 9.404185 7.111714 9.320128 4.985251 8.067276 40 H 7.094512 6.257654 7.433747 2.744509 5.604855 41 H 3.370409 5.086473 3.913825 3.164214 4.529127 42 H 3.392302 7.889693 4.568953 6.930102 6.067499 43 H 2.136292 7.998950 4.032707 6.554418 4.565079 44 H 2.767161 5.160350 2.733646 3.624686 2.602207 45 H 4.082675 4.580623 3.813295 2.537784 3.037191 46 H 4.264693 7.234416 6.100005 2.667089 3.062578 47 H 4.444976 8.479304 6.765028 3.925884 2.525924 48 H 3.092698 7.761804 5.617928 3.760486 2.483225 36 37 38 39 40 36 H 0.000000 37 H 2.331634 0.000000 38 H 4.731388 2.467766 0.000000 39 H 6.295807 4.959996 4.299970 0.000000 40 H 4.746274 4.296836 4.960490 2.483293 0.000000 41 H 8.201601 8.748189 10.022536 7.305479 5.429169 42 H 11.083525 12.178556 13.847106 11.549888 9.484210 43 H 9.693838 11.089812 13.060434 11.511449 9.210640 44 H 5.998977 7.017701 8.976287 8.270464 6.089653 45 H 4.751542 5.401914 7.237521 6.646432 4.582787 46 H 5.825716 6.875007 8.439958 6.317580 3.972288 47 H 5.437499 7.020453 8.906511 7.508051 5.106082 48 H 6.734385 8.116839 9.916834 8.030016 5.641112 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423626 5.905244 4.471875 0.000000 45 H 4.544679 7.154002 6.047123 1.775765 0.000000 46 H 3.529046 6.471933 6.104916 4.763971 4.384906 47 H 4.924803 6.946670 6.033091 4.946507 4.831993 48 H 3.566163 5.209565 4.607697 4.432803 4.734084 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344475 0.0740650 0.0661395 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9197553607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8654082506 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000542 0.000223 -0.000337 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156632 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003567 0.000002827 -0.000029482 2 9 0.000001962 0.000000513 -0.000004505 3 9 0.000007218 -0.000000270 -0.000003889 4 8 0.000000809 0.000001855 -0.000014145 5 7 0.000002096 0.000006917 0.000004411 6 7 -0.000000384 0.000001869 -0.000005504 7 7 0.000005766 0.000003788 0.000000927 8 7 -0.000005796 0.000011797 0.000003915 9 7 0.035478369 -0.020826050 0.031757151 10 6 -0.000003204 0.000000970 -0.000001049 11 6 -0.000003638 -0.000004310 0.000003525 12 6 -0.000006126 -0.000006357 0.000001864 13 6 -0.000001332 -0.000012538 0.000001061 14 6 0.000001037 -0.000008352 -0.000001837 15 6 -0.000002940 0.000003909 -0.000003268 16 6 -0.000023085 0.000009926 0.000000391 17 6 0.000029349 -0.000004295 -0.000004323 18 6 -0.000042367 0.000005972 -0.000007861 19 6 -0.034522104 0.020268787 -0.030902824 20 6 0.000093222 -0.000048102 0.000084058 21 6 -0.000080347 0.000049846 -0.000153032 22 6 0.000460716 -0.000214356 -0.000206685 23 6 -0.001132544 0.000664070 -0.001017535 24 6 -0.000086987 -0.000007935 0.000546453 25 6 -0.000143104 0.000080707 -0.000051881 26 6 0.000007032 0.000007767 0.000005422 27 6 -0.000002572 -0.000002173 -0.000002647 28 6 -0.000005965 0.000002356 0.000004218 29 6 0.000001976 -0.000000466 -0.000000636 30 6 -0.000000511 0.000000145 0.000000052 31 6 -0.000001380 0.000000708 0.000001520 32 1 -0.000001067 0.000001287 0.000001230 33 1 -0.000001290 0.000000781 0.000001387 34 1 -0.000004234 -0.000002531 0.000015948 35 1 0.000003869 0.000003484 0.000001179 36 1 0.000003183 -0.000001290 -0.000003843 37 1 -0.000013946 0.000006080 -0.000014352 38 1 -0.000011334 0.000002078 0.000018170 39 1 0.000014727 -0.000004009 -0.000013676 40 1 -0.000014916 0.000006179 -0.000006589 41 1 0.000000269 0.000001142 0.000002037 42 1 0.000000938 0.000000722 0.000000044 43 1 0.000000288 -0.000000017 -0.000000310 44 1 -0.000000337 -0.000001021 -0.000001195 45 1 -0.000001635 -0.000001037 -0.000001323 46 1 0.000000661 -0.000000628 0.000001158 47 1 0.000000992 0.000000855 0.000000056 48 1 0.000002228 -0.000001599 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035478369 RMS 0.006044967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970840 RMS 0.003224528 Search for a local minimum. Step number 148 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313770 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59151 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86064 -0.00001 0.00000 -0.00001 -0.00001 1.86063 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 -0.00001 0.00000 -0.00001 -0.00001 1.91480 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91561 0.00001 0.00000 0.00001 0.00001 1.91562 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15482 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11211 -0.00001 0.00000 -0.00001 -0.00001 2.11210 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08015 0.00003 0.00000 0.00003 0.00003 2.08018 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10432 D5 1.19076 -0.00000 0.00000 -0.00000 -0.00000 1.19076 D6 -0.92731 0.00000 0.00000 0.00000 0.00000 -0.92731 D7 -3.03081 -0.00000 0.00000 -0.00000 -0.00000 -3.03081 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04821 -0.00000 0.00000 -0.00000 -0.00000 3.04821 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03838 0.00000 0.00000 0.00000 0.00000 -3.03837 D13 0.10613 0.00000 0.00000 0.00000 0.00000 0.10613 D14 -1.58793 0.00000 0.00000 0.00000 0.00000 -1.58792 D15 2.55506 0.00000 0.00000 0.00000 0.00000 2.55507 D16 0.50281 0.00000 0.00000 0.00000 0.00000 0.50281 D17 1.42454 0.00000 0.00000 0.00000 0.00000 1.42454 D18 -0.71566 0.00000 0.00000 0.00000 0.00000 -0.71566 D19 -2.76792 0.00000 0.00000 0.00000 0.00000 -2.76792 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88145 0.00000 0.00000 0.00000 0.00000 0.88145 D31 3.00789 0.00000 0.00000 0.00000 0.00000 3.00789 D32 -1.16132 0.00000 0.00000 0.00000 0.00000 -1.16131 D33 3.01137 0.00000 0.00000 0.00000 0.00000 3.01138 D34 -1.14537 -0.00000 0.00000 -0.00000 -0.00000 -1.14537 D35 0.96861 0.00000 0.00000 0.00000 0.00000 0.96861 D36 -1.17267 0.00000 0.00000 0.00000 0.00000 -1.17267 D37 0.95378 -0.00000 0.00000 -0.00000 -0.00000 0.95377 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06775 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04917 0.00000 0.00000 0.00000 0.00000 -0.04917 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02698 0.00000 0.00000 0.00000 0.00000 2.02698 D51 -1.06777 0.00000 0.00000 0.00000 0.00000 -1.06777 D52 -2.15176 0.00000 0.00000 0.00000 0.00000 -2.15176 D53 1.03667 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99805 -0.00000 0.00000 -0.00000 -0.00000 0.99805 D55 3.09730 -0.00000 0.00000 -0.00000 -0.00000 3.09729 D56 -1.08694 -0.00000 0.00000 -0.00000 -0.00000 -1.08695 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12086 D58 0.97838 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 -0.00000 0.00000 -0.00000 -0.00000 -1.10016 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33566 0.00001 0.00000 0.00001 0.00001 2.33567 D64 -0.80327 0.00001 0.00000 0.00001 0.00001 -0.80326 D65 -1.81584 0.00001 0.00000 0.00001 0.00001 -1.81584 D66 1.32842 0.00001 0.00000 0.00001 0.00001 1.32842 D67 0.27310 0.00001 0.00000 0.00001 0.00001 0.27311 D68 -2.86582 0.00001 0.00000 0.00001 0.00001 -2.86581 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D71 3.09568 0.00000 0.00000 0.00000 0.00000 3.09568 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84620 0.00000 0.00000 0.00000 0.00000 2.84620 D74 -0.29486 0.00000 0.00000 0.00000 0.00000 -0.29486 D75 -0.31025 0.00001 0.00000 0.00001 0.00001 -0.31024 D76 2.83188 0.00001 0.00000 0.00001 0.00001 2.83189 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03712 0.00000 0.00000 0.00000 0.00000 -0.03712 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10394 0.00000 0.00000 0.00000 0.00000 3.10395 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00333 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13774 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13732 D87 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00311 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12729 D93 3.13862 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09788 -0.00000 0.00000 -0.00000 -0.00000 -3.09788 D102 0.02894 -0.00000 0.00000 -0.00000 -0.00000 0.02894 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03503 0.00000 0.00000 0.00000 0.00000 -0.03503 D106 3.09500 0.00000 0.00000 0.00000 0.00000 3.09500 D107 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13106 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033051 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.975861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997807 7.963228 6.676771 2 9 0 -2.063931 10.763808 2.811761 3 9 0 2.429188 9.544137 0.019906 4 8 0 1.047276 8.400009 4.456512 5 7 0 1.088032 11.117007 5.117312 6 7 0 2.050530 10.816116 6.012870 7 7 0 2.794460 12.357491 4.528999 8 7 0 -0.522670 7.364837 6.468704 9 7 0 3.816260 4.330285 11.958387 10 6 0 3.047504 11.588031 5.618844 11 6 0 1.552769 12.026383 4.237282 12 6 0 -0.156847 10.396863 5.118779 13 6 0 -0.093867 9.162204 4.175726 14 6 0 -1.386005 8.299018 4.349924 15 6 0 -1.353497 7.072767 3.430783 16 6 0 -1.511672 7.858375 5.779751 17 6 0 -2.202853 7.296752 8.044422 18 6 0 -0.885223 7.047717 7.757250 19 6 0 3.018528 4.798752 11.244121 20 6 0 0.115953 6.480752 8.667199 21 6 0 -0.085434 6.466293 10.054546 22 6 0 0.861117 5.913812 10.902561 23 6 0 2.039145 5.369410 10.371823 24 6 0 2.255709 5.389714 8.987622 25 6 0 1.300603 5.941270 8.147223 26 6 0 0.035775 9.647515 2.741012 27 6 0 1.180797 9.352934 2.001694 28 6 0 1.318069 9.841710 0.709906 29 6 0 0.344795 10.630043 0.110774 30 6 0 -0.802656 10.931590 0.838378 31 6 0 -0.936703 10.439673 2.127414 32 1 0 3.992636 11.600711 6.143623 33 1 0 0.957114 12.408724 3.420280 34 1 0 0.910665 8.008490 5.338799 35 1 0 -2.250691 8.920608 4.099912 36 1 0 -2.741066 7.101654 8.961152 37 1 0 -0.980843 6.911064 10.478431 38 1 0 0.704174 5.907642 11.976445 39 1 0 3.170969 4.970726 8.581800 40 1 0 1.460250 5.954608 7.074335 41 1 0 1.963651 8.753276 2.449377 42 1 0 0.489375 10.996693 -0.899755 43 1 0 -1.595901 11.543087 0.421049 44 1 0 -0.967007 11.065661 4.822676 45 1 0 -0.325430 10.072147 6.147309 46 1 0 -0.460078 6.479587 3.636786 47 1 0 -2.236691 6.447400 3.586771 48 1 0 -1.327833 7.382436 2.382712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863504 0.000000 3 F 8.733006 5.428644 0.000000 4 O 4.634978 4.239382 4.785622 0.000000 5 N 5.391875 3.921121 5.500560 2.796497 0.000000 6 N 5.836560 5.213312 6.138153 3.044066 1.348689 7 N 7.581083 5.393765 5.327316 4.326611 2.190162 8 N 2.554930 5.225105 7.419555 2.754129 4.301092 9 N 9.355493 12.634383 13.100975 8.972629 10.015145 10 C 7.127705 5.889467 5.992322 3.938960 2.076759 11 C 6.570242 4.087386 4.971510 3.667993 1.348109 12 C 4.052280 3.015617 5.780417 2.424033 1.438170 13 C 4.015674 2.882132 4.876732 1.400710 2.470774 14 C 2.850417 2.983407 5.903819 2.437707 3.827637 15 C 3.746079 3.809420 5.661313 2.928720 5.016106 16 C 1.739033 4.189928 7.179693 2.931305 4.220896 17 C 1.716569 6.278576 9.534118 4.965241 5.830287 18 C 2.543345 6.297344 8.779745 4.056861 5.236614 19 C 8.189681 11.511645 12.200369 7.932624 9.010269 20 C 3.981839 7.575131 9.461028 4.720254 5.919585 21 C 4.704476 8.651070 10.793074 6.029949 6.883491 22 C 6.078544 9.876204 11.578872 6.911395 7.784204 23 C 6.764036 10.153290 11.168825 6.720063 7.845341 24 C 6.289867 9.256427 9.884799 5.572535 7.010325 25 C 4.972612 7.940033 8.961452 4.441950 6.001150 26 C 5.246870 2.379051 3.625401 2.349967 2.985540 27 C 6.422488 3.629743 2.350005 2.636669 3.581568 28 C 7.599932 4.087296 1.341356 4.023542 4.593966 29 C 7.835637 3.621490 2.352051 4.934771 5.084777 30 C 6.907727 2.348022 3.611058 4.787696 4.681704 31 C 5.574727 1.357953 4.070970 3.677105 3.673938 32 H 7.898216 6.963025 6.646335 4.665403 3.118334 33 H 6.782962 3.493245 4.683524 4.141461 2.136724 34 H 4.131388 4.777648 5.740622 0.974875 3.121441 35 H 2.848677 2.256457 6.239912 3.357793 4.123874 36 H 2.454918 7.189221 10.613347 6.027358 6.749826 37 H 4.430329 8.648384 11.311151 6.526388 7.121222 38 H 6.783556 10.734812 12.615807 7.929629 8.621632 39 H 7.116038 9.708621 9.735109 5.769581 7.356499 40 H 4.905800 7.329242 7.974242 3.606042 5.533430 41 H 6.565904 4.516080 2.597020 2.234531 3.670396 42 H 8.875026 4.510982 2.592020 5.978596 6.047971 43 H 7.342669 2.557701 4.511990 5.757628 5.425857 44 H 4.145709 2.310441 6.075835 3.361117 2.076687 45 H 3.445210 3.824481 6.738826 2.745754 2.037278 46 H 4.228802 4.648393 5.551680 2.575284 5.108255 47 H 3.524930 4.388833 6.639483 3.918363 5.933090 48 H 4.643820 3.487061 4.936701 3.313192 5.221250 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329025 6.300190 0.000000 9 N 8.974017 10.985259 7.627021 0.000000 10 C 1.321010 1.357889 5.594976 9.667247 0.000000 11 C 2.205726 1.317774 5.569264 11.134127 2.082090 12 C 2.418199 3.591952 3.339057 9.968410 3.454969 13 C 3.272455 4.321700 2.944851 9.960239 4.223202 14 C 4.572849 5.829199 2.471289 10.035094 5.664253 15 C 5.680425 6.807344 3.162996 10.342516 6.674131 16 C 4.635931 6.352102 1.302444 8.888747 5.892564 17 C 5.882550 7.933626 2.304461 7.768448 7.201719 18 C 5.085502 7.221867 1.375631 6.865707 6.376015 19 C 8.031916 10.113239 6.475298 1.168766 8.816965 20 C 5.439065 7.670408 2.454145 5.398954 6.631044 21 C 6.310186 8.575061 3.722475 4.838426 7.464781 22 C 7.025408 9.267206 4.866151 3.514997 8.055725 23 C 6.976188 9.140151 5.077299 2.599059 7.891694 24 C 6.191694 8.289722 4.238567 3.518971 7.098925 25 C 5.374195 7.516052 2.858023 4.842394 6.428862 26 C 4.016207 4.260424 4.406605 11.292697 4.595436 27 C 4.357392 4.244825 5.177693 11.458988 4.643708 28 C 5.441268 4.805659 6.533527 12.772827 5.489832 29 C 6.146454 5.339068 7.199815 13.860157 6.209768 30 C 5.910107 5.347253 6.670883 13.731941 6.173127 31 C 4.915490 4.833965 5.335994 12.512527 5.420583 32 H 2.098681 2.148337 6.199700 9.311374 1.081124 33 H 3.233185 2.146560 6.076466 12.096907 3.142762 34 H 3.104259 4.808146 1.935309 8.111142 4.178231 35 H 5.074727 6.119626 3.319285 10.937760 6.123166 36 H 6.741586 8.826655 3.347065 7.724146 8.050226 37 H 6.661823 8.905741 4.061249 5.644722 7.856028 38 H 7.840281 10.071459 5.827845 3.489049 8.841781 39 H 6.482543 8.433935 4.882613 3.496842 7.251419 40 H 5.010928 7.018245 2.507490 5.660669 6.031027 41 H 4.118414 4.243281 4.925905 10.649708 4.388177 42 H 7.089019 6.052814 8.277004 14.860719 7.027506 43 H 6.715163 6.067435 7.428575 14.643298 6.969957 44 H 3.253361 3.987945 4.074670 10.916194 4.125900 45 H 2.493341 4.192307 2.733446 9.159215 3.735487 46 H 5.545666 6.777744 2.967717 9.599771 6.505988 47 H 6.584215 7.818532 3.476363 10.545348 7.647099 48 H 6.031711 6.808158 4.164604 11.290300 6.877728 11 12 13 14 15 11 C 0.000000 12 C 2.520945 0.000000 13 C 3.304348 1.554895 0.000000 14 C 4.747877 2.550083 1.563668 0.000000 15 C 5.799580 3.915471 2.550952 1.532829 0.000000 16 C 5.398361 2.952347 2.506599 1.501454 2.481904 17 C 7.139218 4.728236 4.784825 3.914217 4.696513 18 C 6.566665 4.325371 4.233747 3.664206 4.351807 19 C 10.172654 8.884912 8.870678 8.898411 9.237640 20 C 7.241728 5.291656 5.235221 4.919434 5.470815 21 C 8.212118 6.310014 6.467499 6.131320 6.771265 22 C 9.070163 7.388243 7.530894 7.326378 7.878779 23 C 9.065564 7.595534 7.571436 7.521803 7.911351 24 C 8.191778 6.771995 6.550308 6.575285 6.836483 25 C 7.237391 5.581034 5.300166 5.215009 5.528955 26 C 3.193604 2.500480 1.520111 2.535449 3.005859 27 C 3.504788 3.548985 2.527362 3.635023 3.696499 28 C 4.155750 4.682065 3.803577 4.789744 4.712482 29 C 4.520734 5.038465 4.344054 5.138068 5.153724 30 C 4.277750 4.361746 3.843305 4.427379 4.681293 31 C 3.628590 3.091646 2.556928 3.118305 3.634356 32 H 3.125426 4.440469 5.149606 6.561121 7.512850 33 H 1.080963 2.858915 3.495018 4.821217 5.814763 34 H 4.215341 2.625322 1.921687 2.517335 3.105243 35 H 4.912333 2.757099 2.171637 1.093875 2.160371 36 H 8.062563 5.683346 5.844128 4.953110 5.701856 37 H 8.457992 6.446366 6.751182 6.296759 7.059345 38 H 9.902209 8.241483 8.490010 8.261437 8.866784 39 H 8.442494 7.246367 6.902256 7.053532 7.170937 40 H 6.702528 5.115939 4.594115 4.584740 4.737396 41 H 3.752153 3.784653 2.716778 3.877967 3.845873 42 H 5.346046 6.082775 5.428261 6.193031 6.127555 43 H 4.971049 5.045133 4.692793 5.099421 5.394536 44 H 2.759519 1.091479 2.191818 2.837846 4.246168 45 H 3.315852 1.091666 2.183749 2.738503 4.175250 46 H 5.931197 4.199203 2.760616 2.162461 1.092016 47 H 6.775560 4.719221 3.508379 2.175903 1.093365 48 H 5.770922 4.236040 2.811609 2.171043 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227129 1.371362 0.000000 19 C 7.729382 6.613690 5.696963 0.000000 20 C 3.589480 2.535857 1.466905 4.230200 0.000000 21 C 4.716558 3.035412 2.501057 3.718919 1.401963 22 C 5.971150 4.412414 3.772059 2.452437 2.423538 23 C 6.315882 5.208262 4.266689 1.430296 2.799909 24 C 5.529727 4.940162 3.758756 2.454163 2.423136 25 C 4.145975 3.757939 2.480754 3.721208 1.401717 26 C 3.850915 6.218014 5.724494 10.232799 6.719710 27 C 4.874096 7.224370 6.535203 10.466149 7.335685 28 C 6.135502 8.524602 7.894679 11.802232 8.721218 29 C 6.577683 8.974637 8.533147 12.849289 9.512171 30 C 5.862126 8.191439 7.934864 12.668568 9.052305 31 C 4.509241 6.818510 6.572904 11.427081 7.716860 32 H 6.665950 7.779536 6.864914 8.557488 6.900078 33 H 5.689261 7.582898 7.137500 11.107366 7.961065 34 H 2.466717 4.185805 3.161836 7.044028 3.747505 35 H 2.120459 4.265953 4.329936 9.787445 5.693330 36 H 3.493615 1.080801 2.212790 6.609707 2.938449 37 H 4.822528 2.750721 2.726288 4.587277 2.160716 38 H 6.863989 5.083428 4.650544 2.668739 3.409629 39 H 6.173907 5.880233 4.631033 2.672221 3.408899 40 H 3.759335 4.020043 2.676286 4.599060 2.149692 41 H 4.895928 7.126412 6.260873 9.700441 6.873112 42 H 7.646504 10.046689 9.613931 13.866680 10.585829 43 H 6.503836 8.747318 8.633264 13.561633 9.826325 44 H 3.391067 5.109955 4.976171 9.818023 6.080670 45 H 2.538318 3.850529 3.471665 8.060288 4.409397 46 H 2.756666 4.809603 4.181117 8.532142 5.063286 47 H 2.706597 4.537972 4.424900 9.432411 5.598821 48 H 3.435140 5.729568 5.403110 10.202492 6.510939 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788961 2.426223 1.401186 0.000000 25 C 2.415498 2.790303 2.412740 1.386619 0.000000 26 C 7.976381 9.012913 8.974684 7.878903 6.675564 27 C 8.647801 9.547523 9.309365 8.103440 7.030030 28 C 10.034220 10.932860 10.671179 9.445636 8.398061 29 C 10.788907 11.788643 11.654793 10.483848 9.353217 30 C 10.266014 11.368114 11.397379 10.318729 9.096494 31 C 8.907965 10.035875 10.125884 9.097035 7.840872 32 H 7.634672 8.049517 7.779647 7.048526 6.579568 33 H 8.967323 9.908463 9.952220 9.052522 8.018101 34 H 5.060520 5.945215 5.793923 4.688394 3.508945 35 H 6.794826 8.062270 8.387524 7.527587 6.153769 36 H 2.941356 4.260957 5.276464 5.281969 4.282997 37 H 1.085935 2.137103 3.392401 3.874569 3.402944 38 H 2.151573 1.085309 2.155610 3.407135 3.875539 39 H 3.874257 3.407457 2.155030 1.085331 2.151530 40 H 3.395971 3.875041 3.398676 2.147680 1.084783 41 H 8.201685 8.985236 8.615184 7.358499 6.388463 42 H 11.868093 12.855681 12.693170 11.502972 10.395345 43 H 10.993617 12.148571 12.261556 11.228761 9.973157 44 H 7.021668 8.176098 8.501603 7.742676 6.515677 45 H 5.322245 6.427447 6.749331 6.054324 4.869065 46 H 6.428700 7.406561 7.269066 6.098751 4.871737 47 H 6.816185 7.962532 8.092080 7.104193 5.793647 48 H 7.825593 8.918306 8.900264 7.774159 6.497324 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572207 5.487670 6.306559 7.116475 7.182491 33 H 2.989071 3.376429 3.750463 3.806766 3.456144 34 H 3.193796 3.607876 4.995331 5.875797 5.633273 35 H 2.757341 4.045309 5.007656 5.056870 4.096151 36 H 7.272028 8.299598 9.595184 10.015052 9.187236 37 H 8.269784 9.082427 10.454558 11.093982 10.446387 38 H 9.986322 10.563752 11.949421 12.775929 12.311260 39 H 8.112743 8.152443 9.440681 10.572295 10.549037 40 H 5.868933 6.112152 7.458937 8.461390 8.293265 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147493 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711095 3.937567 4.861534 4.910460 3.989940 45 H 3.451614 4.469016 5.685028 6.099197 5.399179 46 H 3.329272 3.690816 4.799199 5.505168 5.269609 47 H 4.014990 4.757501 5.695087 6.020060 5.451429 48 H 2.668031 3.212672 3.980843 4.301900 3.906056 31 32 33 34 35 31 C 0.000000 32 H 6.463461 0.000000 33 H 3.022451 4.157388 0.000000 34 H 4.431299 4.801077 4.800514 0.000000 35 H 2.815115 7.094987 4.787365 3.515817 0.000000 36 H 7.816526 8.574539 8.517206 5.222924 5.213513 37 H 9.066009 8.094371 9.154094 5.585514 6.807076 38 H 10.965181 8.789017 10.748768 6.965238 8.935824 39 H 9.404332 7.111719 9.320207 4.985383 8.067421 40 H 7.094591 6.257610 7.433766 2.744551 5.604947 41 H 3.370408 5.086465 3.913830 3.164213 4.529121 42 H 3.392303 7.889667 4.568951 6.930108 6.067517 43 H 2.136292 7.998932 4.032691 6.554427 4.565104 44 H 2.767168 5.160352 2.733638 3.624683 2.602208 45 H 4.082681 4.580635 3.813292 2.537775 3.037187 46 H 4.264699 7.234418 6.099998 2.667082 3.062575 47 H 4.444990 8.479305 6.765020 3.925870 2.525919 48 H 3.092710 7.761809 5.617927 3.760487 2.483226 36 37 38 39 40 36 H 0.000000 37 H 2.331704 0.000000 38 H 4.731525 2.467829 0.000000 39 H 6.295785 4.959805 4.299594 0.000000 40 H 4.746245 4.296698 4.960296 2.483351 0.000000 41 H 8.201550 8.748114 10.022422 7.305609 5.429199 42 H 11.083527 12.178548 13.847061 11.550026 9.484267 43 H 9.693869 11.089854 13.060465 11.511596 9.210721 44 H 5.998968 7.017722 8.976325 8.270555 6.089697 45 H 4.751509 5.401910 7.237542 6.646507 4.582812 46 H 5.825697 6.874989 8.439936 6.317778 3.972405 47 H 5.437501 7.020479 8.906551 7.508240 5.106204 48 H 6.734384 8.116850 9.916843 8.030209 5.641225 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423621 5.905254 4.471886 0.000000 45 H 4.544669 7.154006 6.047132 1.775765 0.000000 46 H 3.529032 6.471933 6.104924 4.763968 4.384900 47 H 4.924794 6.946684 6.033111 4.946503 4.831983 48 H 3.566162 5.209577 4.607711 4.432805 4.734083 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343009 0.0740110 0.0660868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0335223078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9791561479 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000361 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245589 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002329 -0.000012921 0.000003615 2 9 -0.000000895 -0.000001372 0.000000459 3 9 -0.000000652 0.000001395 0.000001837 4 8 -0.000003771 -0.000008464 0.000000057 5 7 -0.000004944 0.000004382 0.000003377 6 7 0.000000762 -0.000002904 -0.000000596 7 7 -0.000002751 -0.000000301 0.000000621 8 7 0.000002027 -0.000001045 -0.000000460 9 7 -0.009856201 0.005787153 -0.008822642 10 6 -0.000000332 0.000000500 0.000001281 11 6 0.000000094 0.000001299 -0.000000671 12 6 0.000000141 -0.000002457 0.000000016 13 6 0.000003284 -0.000003130 -0.000001284 14 6 -0.000000536 -0.000004779 -0.000004421 15 6 -0.000004791 -0.000001722 -0.000000118 16 6 0.000008751 0.000001440 0.000000906 17 6 -0.000005978 0.000008034 0.000002797 18 6 0.000010906 -0.000006948 -0.000000003 19 6 0.009589888 -0.005630632 0.008586575 20 6 -0.000025692 0.000015128 -0.000023144 21 6 0.000017988 -0.000022332 0.000041202 22 6 -0.000128364 0.000060410 0.000057451 23 6 0.000314270 -0.000184720 0.000282964 24 6 0.000024191 0.000002391 -0.000151487 25 6 0.000044279 -0.000013039 0.000015373 26 6 0.000003768 0.000007201 0.000002172 27 6 -0.000001247 -0.000004096 -0.000001044 28 6 0.000002732 0.000000340 -0.000000661 29 6 0.000000069 0.000000135 0.000000159 30 6 0.000000546 -0.000000321 -0.000000271 31 6 0.000001240 0.000000487 -0.000000302 32 1 -0.000001302 0.000001256 0.000001313 33 1 -0.000001128 0.000001418 0.000001151 34 1 0.000004838 0.000008201 -0.000000641 35 1 0.000003325 0.000004904 0.000001335 36 1 -0.000001461 0.000000108 0.000000141 37 1 0.000002160 -0.000004447 0.000003568 38 1 0.000001752 -0.000001616 -0.000005240 39 1 -0.000003528 0.000002287 0.000004358 40 1 0.000004212 -0.000002846 0.000001937 41 1 0.000001289 0.000001525 0.000000368 42 1 0.000000929 0.000000665 0.000000359 43 1 0.000000469 -0.000000073 -0.000000160 44 1 -0.000001051 -0.000001407 -0.000001610 45 1 -0.000000449 0.000001952 0.000000898 46 1 0.000000820 -0.000000488 -0.000000059 47 1 0.000000722 -0.000000590 -0.000001857 48 1 0.000001950 0.000000036 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856201 RMS 0.001679413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438536 RMS 0.000895840 Search for a local minimum. Step number 149 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313858 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91562 -0.00000 0.00000 -0.00001 -0.00001 1.91561 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15482 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11210 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24376 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08014 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.14001 -0.00000 0.00000 -0.00001 -0.00001 -3.14001 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10432 -0.00000 0.00000 -0.00000 -0.00000 -3.10433 D5 1.19076 -0.00000 0.00000 -0.00002 -0.00002 1.19074 D6 -0.92731 -0.00001 0.00000 -0.00002 -0.00002 -0.92733 D7 -3.03081 -0.00000 0.00000 -0.00001 -0.00001 -3.03083 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04821 -0.00000 0.00000 -0.00000 -0.00000 3.04820 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03837 0.00000 0.00000 0.00000 0.00000 -3.03837 D13 0.10613 0.00000 0.00000 0.00001 0.00001 0.10613 D14 -1.58792 0.00000 0.00000 0.00001 0.00001 -1.58791 D15 2.55507 0.00000 0.00000 0.00001 0.00001 2.55507 D16 0.50281 0.00000 0.00000 0.00001 0.00001 0.50282 D17 1.42454 0.00000 0.00000 0.00000 0.00000 1.42454 D18 -0.71566 0.00000 0.00000 0.00000 0.00000 -0.71565 D19 -2.76792 0.00000 0.00000 0.00000 0.00000 -2.76791 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13205 0.00000 0.00000 0.00001 0.00001 3.13206 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D30 0.88145 -0.00000 0.00000 -0.00000 -0.00000 0.88145 D31 3.00789 0.00000 0.00000 0.00000 0.00000 3.00789 D32 -1.16131 -0.00000 0.00000 -0.00000 -0.00000 -1.16131 D33 3.01138 0.00000 0.00000 0.00000 0.00000 3.01138 D34 -1.14537 0.00000 0.00000 0.00000 0.00000 -1.14537 D35 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D36 -1.17267 0.00000 0.00000 0.00000 0.00000 -1.17267 D37 0.95377 0.00000 0.00000 0.00001 0.00001 0.95378 D38 3.06775 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04917 0.00000 0.00000 0.00001 0.00001 -0.04916 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02698 0.00000 0.00000 0.00001 0.00001 2.02699 D51 -1.06777 0.00000 0.00000 0.00000 0.00000 -1.06777 D52 -2.15176 0.00000 0.00000 0.00001 0.00001 -2.15175 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99805 0.00000 0.00000 0.00001 0.00001 0.99805 D55 3.09729 0.00000 0.00000 0.00001 0.00001 3.09730 D56 -1.08695 0.00000 0.00000 0.00001 0.00001 -1.08694 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97838 D59 3.07733 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 0.00000 0.00000 0.00000 0.00000 -1.10016 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33567 0.00001 0.00000 0.00003 0.00003 2.33570 D64 -0.80326 0.00001 0.00000 0.00002 0.00002 -0.80324 D65 -1.81584 0.00001 0.00000 0.00003 0.00003 -1.81581 D66 1.32842 0.00001 0.00000 0.00002 0.00002 1.32844 D67 0.27311 0.00001 0.00000 0.00003 0.00003 0.27314 D68 -2.86581 0.00001 0.00000 0.00002 0.00002 -2.86580 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D71 3.09568 0.00000 0.00000 0.00000 0.00000 3.09568 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84620 0.00001 0.00000 0.00003 0.00003 2.84623 D74 -0.29486 0.00001 0.00000 0.00003 0.00003 -0.29482 D75 -0.31024 0.00001 0.00000 0.00003 0.00003 -0.31021 D76 2.83189 0.00001 0.00000 0.00004 0.00004 2.83192 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D78 -0.03712 0.00000 0.00000 0.00000 0.00000 -0.03711 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10395 0.00000 0.00000 0.00000 0.00000 3.10395 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00333 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13774 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13732 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12729 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09788 -0.00000 0.00000 -0.00000 -0.00000 -3.09789 D102 0.02894 -0.00000 0.00000 -0.00000 -0.00000 0.02894 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03503 0.00000 0.00000 0.00000 0.00000 -0.03503 D106 3.09500 0.00000 0.00000 0.00000 0.00000 3.09500 D107 -3.13106 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033022 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997268 7.962738 6.677373 2 9 0 -2.063847 10.763440 2.812374 3 9 0 2.429065 9.544058 0.020064 4 8 0 1.047653 8.399822 4.456801 5 7 0 1.088299 11.116812 5.117623 6 7 0 2.050897 10.815957 6.013089 7 7 0 2.794602 12.357397 4.529173 8 7 0 -0.522093 7.364540 6.469139 9 7 0 3.798786 4.341145 11.941892 10 6 0 3.047791 11.587934 5.618983 11 6 0 1.552905 12.026228 4.237563 12 6 0 -0.156534 10.396596 5.119195 13 6 0 -0.093563 9.161949 4.176124 14 6 0 -1.385638 8.298683 4.350426 15 6 0 -1.353137 7.072442 3.431273 16 6 0 -1.511169 7.858012 5.780258 17 6 0 -2.202199 7.296309 8.044962 18 6 0 -0.884561 7.047379 7.757696 19 6 0 3.019045 4.798962 11.243842 20 6 0 0.116689 6.480488 8.667559 21 6 0 -0.084694 6.465982 10.054981 22 6 0 0.861843 5.913613 10.902959 23 6 0 2.040056 5.369274 10.372043 24 6 0 2.256611 5.389640 8.987638 25 6 0 1.301408 5.941126 8.147425 26 6 0 0.035919 9.647277 2.741403 27 6 0 1.180885 9.352767 2.001971 28 6 0 1.318000 9.841561 0.710173 29 6 0 0.344620 10.629841 0.111144 30 6 0 -0.802776 10.931315 0.838864 31 6 0 -0.936667 10.439381 2.127909 32 1 0 3.992971 11.600659 6.143675 33 1 0 0.957154 12.408551 3.420622 34 1 0 0.911157 8.008300 5.339096 35 1 0 -2.250380 8.920229 4.100493 36 1 0 -2.740345 7.101161 8.961723 37 1 0 -0.980135 6.910656 10.478888 38 1 0 0.704937 5.907394 11.976838 39 1 0 3.171878 4.970762 8.581744 40 1 0 1.460965 5.954537 7.074527 41 1 0 1.963819 8.753152 2.449571 42 1 0 0.489079 10.996507 -0.899396 43 1 0 -1.596099 11.542769 0.421618 44 1 0 -0.966761 11.065346 4.823172 45 1 0 -0.325002 10.071862 6.147739 46 1 0 -0.459668 6.479309 3.637197 47 1 0 -2.236283 6.447023 3.587324 48 1 0 -1.327575 7.382124 2.383205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863478 0.000000 3 F 8.733008 5.428641 0.000000 4 O 4.635015 4.239370 4.785626 0.000000 5 N 5.391926 3.921105 5.500574 2.796493 0.000000 6 N 5.836617 5.213295 6.138167 3.044050 1.348691 7 N 7.581131 5.393757 5.327341 4.326600 2.190158 8 N 2.554935 5.225079 7.419582 2.754163 4.301105 9 N 9.328314 12.608110 13.079619 8.948082 9.991349 10 C 7.127761 5.889455 5.992341 3.938944 2.076759 11 C 6.570289 4.087381 4.971532 3.667992 1.348110 12 C 4.052327 3.015599 5.780423 2.424033 1.438167 13 C 4.015701 2.882118 4.876730 1.400711 2.470771 14 C 2.850419 2.983386 5.903809 2.437715 3.827637 15 C 3.746059 3.809410 5.661298 2.928727 5.016106 16 C 1.739043 4.189904 7.179696 2.931325 4.220912 17 C 1.716555 6.278544 9.534148 4.965297 5.830346 18 C 2.543327 6.297303 8.779777 4.056903 5.236645 19 C 8.188903 11.510883 12.199886 7.931993 9.009638 20 C 3.981787 7.575064 9.461064 4.720278 5.919592 21 C 4.704423 8.651043 10.793197 6.030055 6.883577 22 C 6.078423 9.876135 11.579021 6.911491 7.784259 23 C 6.763969 10.153208 11.168868 6.720057 7.845315 24 C 6.289785 9.256238 9.884650 5.572365 7.010169 25 C 4.972583 7.939925 8.961402 4.441878 6.001070 26 C 5.246880 2.379048 3.625396 2.349966 2.985541 27 C 6.422501 3.629743 2.350001 2.636673 3.581580 28 C 7.599934 4.087297 1.341352 4.023546 4.593979 29 C 7.835625 3.621492 2.352049 4.934773 5.084785 30 C 6.907708 2.348026 3.611055 4.787695 4.681705 31 C 5.574717 1.357955 4.070966 3.677101 3.673934 32 H 7.898275 6.963012 6.646354 4.665383 3.118334 33 H 6.783003 3.493251 4.683550 4.141469 2.136726 34 H 4.131446 4.777631 5.740618 0.974866 3.121422 35 H 2.848674 2.256429 6.239893 3.357797 4.123871 36 H 2.454909 7.189188 10.613379 6.027418 6.749895 37 H 4.430261 8.648341 11.311254 6.526490 7.121329 38 H 6.783442 10.734744 12.615958 7.929729 8.621707 39 H 7.115961 9.708426 9.734946 5.769396 7.356314 40 H 4.905755 7.329105 7.974166 3.605930 5.533303 41 H 6.565931 4.516080 2.597016 2.234541 3.670412 42 H 8.875010 4.510985 2.592019 5.978598 6.047980 43 H 7.342641 2.557706 4.511988 5.757625 5.425855 44 H 4.145745 2.310423 6.075838 3.361118 2.076685 45 H 3.445275 3.824462 6.738833 2.745756 2.037273 46 H 4.228788 4.648386 5.551677 2.575294 5.108258 47 H 3.524897 4.388819 6.639461 3.918374 5.933093 48 H 4.643799 3.487058 4.936673 3.313189 5.221244 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329034 6.300203 0.000000 9 N 8.951481 10.964356 7.600127 0.000000 10 C 1.321009 1.357890 5.594988 9.646716 0.000000 11 C 2.205730 1.317771 5.569280 11.111309 2.082093 12 C 2.418193 3.591945 3.339063 9.942949 3.454963 13 C 3.272444 4.321693 2.944866 9.934671 4.223192 14 C 4.572843 5.829195 2.471291 10.008533 5.664248 15 C 5.680417 6.807340 3.163003 10.316634 6.674123 16 C 4.635943 6.352114 1.302438 8.861700 5.892575 17 C 5.882623 7.933688 2.304481 7.741503 7.201792 18 C 5.085543 7.221904 1.375629 6.838489 6.376058 19 C 8.031334 10.112720 6.474538 1.142307 8.816462 20 C 5.439087 7.670432 2.454107 5.371767 6.631077 21 C 6.310303 8.575178 3.722498 4.812150 7.464913 22 C 7.025501 9.267312 4.866131 3.489652 8.055848 23 C 6.976170 9.140150 5.077239 2.571888 7.891694 24 C 6.191541 8.289571 4.238426 3.493604 7.098778 25 C 5.374114 7.515977 2.857955 4.816100 6.428787 26 C 4.016202 4.260423 4.406618 11.267795 4.595431 27 C 4.357398 4.244836 5.177718 11.435549 4.643715 28 C 5.441278 4.805678 6.533549 12.749917 5.489846 29 C 6.146461 5.339086 7.199826 13.836386 6.209780 30 C 5.910107 5.347263 6.670882 13.707004 6.173132 31 C 4.915483 4.833965 5.335991 12.487084 5.420579 32 H 2.098681 2.148339 6.199712 9.292878 1.081124 33 H 3.233189 2.146559 6.076485 12.073523 3.142764 34 H 3.104225 4.808117 1.935363 8.085997 4.178196 35 H 5.074721 6.119619 3.319281 10.910910 6.123159 36 H 6.741673 8.826730 3.347086 7.698008 8.050314 37 H 6.661973 8.905883 4.061268 5.619685 7.856194 38 H 7.840402 10.071592 5.827832 3.467890 8.841935 39 H 6.482352 8.433745 4.882488 3.475634 7.251228 40 H 5.010796 7.018122 2.507413 5.635573 6.030903 41 H 4.118423 4.243292 4.925944 10.627185 4.388184 42 H 7.089029 6.052836 8.277014 14.837341 7.027522 43 H 6.715161 6.067444 7.428566 14.617965 6.969962 44 H 3.253361 3.987942 4.074666 10.890432 4.125899 45 H 2.493332 4.192297 2.733448 9.133399 3.735477 46 H 5.545658 6.777745 2.967731 9.574662 6.505982 47 H 6.584211 7.818530 3.476370 10.519297 7.647094 48 H 6.031695 6.808147 4.164609 11.264797 6.877712 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304349 1.554895 0.000000 14 C 4.747880 2.550086 1.563671 0.000000 15 C 5.799585 3.915475 2.550955 1.532830 0.000000 16 C 5.398378 2.952363 2.506612 1.501455 2.481900 17 C 7.139273 4.728280 4.784858 3.914220 4.696504 18 C 6.566697 4.325386 4.233762 3.664196 4.351797 19 C 10.172064 8.884205 8.869985 8.897667 9.236933 20 C 7.241741 5.291638 5.235210 4.919396 5.470786 21 C 8.212212 6.310061 6.467556 6.131329 6.771282 22 C 9.070234 7.388244 7.530923 7.326351 7.878777 23 C 9.065550 7.595484 7.571402 7.521748 7.911311 24 C 8.191625 6.771832 6.550137 6.575123 6.836322 25 C 7.237316 5.580948 5.300083 5.214930 5.528886 26 C 3.193610 2.500482 1.520109 2.535446 3.005857 27 C 3.504806 3.548993 2.527364 3.635021 3.696492 28 C 4.155771 4.682071 3.803577 4.789737 4.712471 29 C 4.520750 5.038466 4.344051 5.138055 5.153710 30 C 4.277759 4.361742 3.843299 4.427364 4.681280 31 C 3.628593 3.091639 2.556921 3.118292 3.634348 32 H 3.125427 4.440464 5.149594 6.561114 7.512839 33 H 1.080963 2.858919 3.495027 4.821226 5.814776 34 H 4.215324 2.625314 1.921684 2.517352 3.105262 35 H 4.912330 2.757101 2.171637 1.093875 2.160374 36 H 8.062628 5.683396 5.844165 4.953115 5.701846 37 H 8.458103 6.446425 6.751234 6.296753 7.059333 38 H 9.902301 8.241500 8.490045 8.261412 8.866775 39 H 8.442309 7.246187 6.902075 7.053372 7.170786 40 H 6.702406 5.115809 4.593995 4.584637 4.737318 41 H 3.752172 3.784666 2.716785 3.877971 3.845871 42 H 5.346064 6.082775 5.428258 6.193016 6.127539 43 H 4.971056 5.045126 4.692785 5.099404 5.394523 44 H 2.759519 1.091479 2.191818 2.837846 4.246170 45 H 3.315848 1.091666 2.183751 2.738511 4.175257 46 H 5.931206 4.199208 2.760622 2.162462 1.092016 47 H 6.775565 4.719228 3.508384 2.175906 1.093365 48 H 5.770919 4.236038 2.811605 2.171040 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227112 1.371371 0.000000 19 C 7.728608 6.612939 5.696203 0.000000 20 C 3.589430 2.535829 1.466873 4.229472 0.000000 21 C 4.716550 3.035366 2.501065 3.718272 1.402036 22 C 5.971092 4.412295 3.772006 2.451972 2.423554 23 C 6.315814 5.208214 4.266641 1.429584 2.799893 24 C 5.529585 4.940142 3.758698 2.453704 2.423152 25 C 4.145904 3.757962 2.480755 3.720567 1.401788 26 C 3.850920 6.218035 5.724504 10.232139 6.719702 27 C 4.874105 7.224404 6.535231 10.465570 7.335704 28 C 6.135505 8.524626 7.894701 11.801676 8.721236 29 C 6.577678 8.974642 8.533152 12.848684 9.512168 30 C 5.862115 8.191429 7.934853 12.667899 9.052279 31 C 4.509232 6.818504 6.572892 11.426383 7.716827 32 H 6.665961 7.779618 6.864965 8.557063 6.900123 33 H 5.689280 7.582945 7.137527 11.106755 7.961071 34 H 2.466754 4.185884 3.161898 7.043371 3.747540 35 H 2.120459 4.265944 4.329915 9.786681 5.693281 36 H 3.493625 1.080803 2.212805 6.608990 2.938436 37 H 4.822510 2.750666 2.726300 4.586704 2.160782 38 H 6.863938 5.083323 4.650508 2.668520 3.409662 39 H 6.173772 5.880221 4.630992 2.672011 3.408932 40 H 3.759246 4.020057 2.676287 4.598495 2.149757 41 H 4.895946 7.126464 6.260920 9.699913 6.873155 42 H 7.646497 10.046690 9.613935 13.866093 10.585827 43 H 6.503819 8.747294 8.633242 13.560938 9.826285 44 H 3.391075 5.109979 4.976168 9.817292 6.080633 45 H 2.538339 3.850587 3.471681 8.059554 4.409371 46 H 2.756663 4.809605 4.181119 8.531475 5.063273 47 H 2.706592 4.537950 4.424883 9.431694 5.598785 48 H 3.435134 5.729558 5.403099 10.201801 6.510911 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402271 0.000000 24 C 2.789165 2.426598 1.401388 0.000000 25 C 2.415683 2.790509 2.412787 1.386545 0.000000 26 C 7.976441 9.012957 8.974661 7.878730 6.675484 27 C 8.647901 9.547625 9.309376 8.103277 7.029966 28 C 10.034317 10.932966 10.671197 9.445476 8.397999 29 C 10.788973 11.788707 11.654790 10.483681 9.353144 30 C 10.266044 11.368127 11.397347 10.318553 9.096409 31 C 8.907987 10.035872 10.125839 9.096856 7.840781 32 H 7.634827 8.049674 7.779661 7.048392 6.579501 33 H 8.967402 9.908515 9.952203 9.052368 8.018027 34 H 5.060636 5.945311 5.793913 4.688228 3.508877 35 H 6.794811 8.062209 8.387458 7.527430 6.153691 36 H 2.941283 4.260801 5.276425 5.282001 4.283051 37 H 1.085931 2.137011 3.392467 3.874770 3.403109 38 H 2.151528 1.085299 2.155802 3.407503 3.875735 39 H 3.874451 3.407825 2.155227 1.085321 2.151487 40 H 3.396137 3.875244 3.398748 2.147593 1.084780 41 H 8.201818 8.985382 8.615219 7.358346 6.388412 42 H 11.868162 12.855752 12.693172 11.502807 10.395274 43 H 10.993625 12.148555 12.261510 11.228582 9.973066 44 H 7.021682 8.176060 8.501538 7.742515 6.515587 45 H 5.322280 6.427423 6.749266 6.054169 4.868977 46 H 6.428744 7.406599 7.269041 6.098588 4.871672 47 H 6.816179 7.962502 8.092035 7.104052 5.793593 48 H 7.825614 8.918312 8.900227 7.773990 6.497251 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572200 5.487673 6.306571 7.116487 7.182495 33 H 2.989088 3.376455 3.750492 3.806791 3.456162 34 H 3.193790 3.607872 4.995327 5.875791 5.633265 35 H 2.757333 4.045301 5.007640 5.056847 4.096126 36 H 7.272051 8.299634 9.595209 10.015056 9.187225 37 H 8.269832 9.082512 10.454636 11.094027 10.446398 38 H 9.986369 10.563857 11.949529 12.775995 12.311274 39 H 8.112558 8.152265 9.440506 10.572115 10.548851 40 H 5.868820 6.112056 7.458847 8.461288 8.293150 41 H 2.145094 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711097 3.937574 4.861538 4.910458 3.989934 45 H 3.451617 4.469025 5.685034 6.099198 5.399174 46 H 3.329276 3.690818 4.799199 5.505166 5.269607 47 H 4.014986 4.757492 5.695069 6.020038 5.451408 48 H 2.668022 3.212653 3.980820 4.301879 3.906041 31 32 33 34 35 31 C 0.000000 32 H 6.463457 0.000000 33 H 3.022465 4.157390 0.000000 34 H 4.431290 4.801038 4.800507 0.000000 35 H 2.815094 7.094979 4.787367 3.515831 0.000000 36 H 7.816521 8.574638 8.517258 5.223006 5.213505 37 H 9.066016 8.094565 9.154182 5.585631 6.807042 38 H 10.965180 8.789211 10.748836 6.965339 8.935764 39 H 9.404143 7.111533 9.320026 4.985204 8.067265 40 H 7.094469 6.257494 7.433649 2.744440 5.604845 41 H 3.370409 5.086467 3.913855 3.164214 4.529120 42 H 3.392302 7.889684 4.568974 6.930102 6.067491 43 H 2.136292 7.998937 4.032705 6.554418 4.565076 44 H 2.767162 5.160352 2.733641 3.624677 2.602205 45 H 4.082675 4.580626 3.813293 2.537771 3.037195 46 H 4.264698 7.234408 6.100017 2.667103 3.062578 47 H 4.444977 8.479299 6.765031 3.925898 2.525923 48 H 3.092702 7.761790 5.617935 3.760493 2.483226 36 37 38 39 40 36 H 0.000000 37 H 2.331613 0.000000 38 H 4.731380 2.467764 0.000000 39 H 6.295820 4.959996 4.299970 0.000000 40 H 4.746288 4.296837 4.960489 2.483292 0.000000 41 H 8.201607 8.748233 10.022571 7.305437 5.429118 42 H 11.083527 12.178593 13.847132 11.549850 9.484170 43 H 9.693843 11.089841 13.060449 11.511408 9.210601 44 H 5.998998 7.017745 8.976301 8.270377 6.089567 45 H 4.751574 5.401970 7.237539 6.646335 4.582683 46 H 5.825699 6.875005 8.439965 6.317625 3.972336 47 H 5.437476 7.020436 8.906510 7.508114 5.106150 48 H 6.734372 8.116840 9.916841 8.030045 5.641140 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423633 5.905252 4.471877 0.000000 45 H 4.544683 7.154006 6.047124 1.775765 0.000000 46 H 3.529038 6.471930 6.104920 4.763971 4.384906 47 H 4.924792 6.946658 6.033088 4.946506 4.831996 48 H 3.566146 5.209555 4.607699 4.432804 4.734085 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344473 0.0740653 0.0661395 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9201467229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8657996225 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000542 0.000223 -0.000337 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156632 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003536 0.000002934 -0.000029448 2 9 0.000001973 0.000000531 -0.000004497 3 9 0.000007219 -0.000000267 -0.000003887 4 8 0.000000830 0.000001918 -0.000014097 5 7 0.000002199 0.000006735 0.000004292 6 7 -0.000000413 0.000001917 -0.000005457 7 7 0.000005761 0.000003799 0.000000938 8 7 -0.000005794 0.000011795 0.000003916 9 7 0.035478607 -0.020825433 0.031757318 10 6 -0.000003207 0.000000979 -0.000001043 11 6 -0.000003671 -0.000004244 0.000003575 12 6 -0.000006106 -0.000006248 0.000001880 13 6 -0.000001329 -0.000012417 0.000001090 14 6 0.000001049 -0.000008250 -0.000001791 15 6 -0.000002896 0.000003930 -0.000003291 16 6 -0.000023103 0.000009807 0.000000352 17 6 0.000029313 -0.000004415 -0.000004363 18 6 -0.000042359 0.000006049 -0.000007829 19 6 -0.034522339 0.020268175 -0.030902986 20 6 0.000093230 -0.000048116 0.000084048 21 6 -0.000080311 0.000049923 -0.000153023 22 6 0.000460723 -0.000214352 -0.000206683 23 6 -0.001132551 0.000664060 -0.001017543 24 6 -0.000086999 -0.000007957 0.000546452 25 6 -0.000143157 0.000080595 -0.000051892 26 6 0.000006890 0.000007463 0.000005303 27 6 -0.000002473 -0.000001980 -0.000002570 28 6 -0.000005962 0.000002360 0.000004220 29 6 0.000001986 -0.000000448 -0.000000628 30 6 -0.000000505 0.000000159 0.000000057 31 6 -0.000001410 0.000000656 0.000001499 32 1 -0.000001066 0.000001284 0.000001228 33 1 -0.000001274 0.000000744 0.000001358 34 1 -0.000004263 -0.000002600 0.000015914 35 1 0.000003822 0.000003431 0.000001218 36 1 0.000003187 -0.000001292 -0.000003841 37 1 -0.000013935 0.000006102 -0.000014354 38 1 -0.000011326 0.000002093 0.000018171 39 1 0.000014725 -0.000004013 -0.000013676 40 1 -0.000014907 0.000006203 -0.000006588 41 1 0.000000258 0.000001121 0.000002028 42 1 0.000000936 0.000000718 0.000000043 43 1 0.000000284 -0.000000024 -0.000000313 44 1 -0.000000321 -0.000000997 -0.000001192 45 1 -0.000001662 -0.000001057 -0.000001333 46 1 0.000000669 -0.000000620 0.000001148 47 1 0.000000999 0.000000848 0.000000066 48 1 0.000002216 -0.000001599 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035478607 RMS 0.006044969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970857 RMS 0.003224529 Search for a local minimum. Step number 150 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313770 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86063 -0.00001 0.00000 -0.00001 -0.00001 1.86063 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93059 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 -0.00001 0.00000 -0.00001 -0.00001 1.91480 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91561 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11211 -0.00001 0.00000 -0.00001 -0.00001 2.11210 A44 2.24376 -0.00001 0.00000 -0.00001 -0.00001 2.24375 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09496 A53 2.08014 0.00003 0.00000 0.00003 0.00003 2.08018 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10433 -0.00000 0.00000 -0.00000 -0.00000 -3.10433 D5 1.19074 -0.00000 0.00000 -0.00000 -0.00000 1.19074 D6 -0.92733 0.00000 0.00000 0.00000 0.00000 -0.92732 D7 -3.03083 -0.00000 0.00000 -0.00000 -0.00000 -3.03083 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04820 -0.00000 0.00000 -0.00000 -0.00000 3.04820 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01512 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03837 0.00000 0.00000 0.00000 0.00000 -3.03837 D13 0.10613 0.00000 0.00000 0.00000 0.00000 0.10614 D14 -1.58791 0.00000 0.00000 0.00000 0.00000 -1.58791 D15 2.55507 0.00000 0.00000 0.00000 0.00000 2.55508 D16 0.50282 0.00000 0.00000 0.00000 0.00000 0.50282 D17 1.42454 0.00000 0.00000 0.00000 0.00000 1.42454 D18 -0.71565 0.00000 0.00000 0.00000 0.00000 -0.71565 D19 -2.76791 0.00000 0.00000 0.00000 0.00000 -2.76791 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88145 0.00000 0.00000 0.00000 0.00000 0.88145 D31 3.00789 0.00000 0.00000 0.00000 0.00000 3.00789 D32 -1.16131 0.00000 0.00000 0.00000 0.00000 -1.16131 D33 3.01138 0.00000 0.00000 0.00000 0.00000 3.01138 D34 -1.14537 -0.00000 0.00000 -0.00000 -0.00000 -1.14537 D35 0.96861 0.00000 0.00000 0.00000 0.00000 0.96861 D36 -1.17267 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 -0.00000 0.00000 -0.00000 -0.00000 0.95378 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04916 0.00000 0.00000 0.00000 0.00000 -0.04916 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 D51 -1.06777 0.00000 0.00000 0.00000 0.00000 -1.06777 D52 -2.15175 0.00000 0.00000 0.00000 0.00000 -2.15174 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99805 -0.00000 0.00000 -0.00000 -0.00000 0.99805 D55 3.09730 -0.00000 0.00000 -0.00000 -0.00000 3.09730 D56 -1.08694 -0.00000 0.00000 -0.00000 -0.00000 -1.08694 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12086 D58 0.97838 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08378 D61 -1.10016 -0.00000 0.00000 -0.00000 -0.00000 -1.10016 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33570 0.00001 0.00000 0.00001 0.00001 2.33571 D64 -0.80324 0.00001 0.00000 0.00001 0.00001 -0.80323 D65 -1.81581 0.00001 0.00000 0.00001 0.00001 -1.81580 D66 1.32844 0.00001 0.00000 0.00001 0.00001 1.32845 D67 0.27314 0.00001 0.00000 0.00001 0.00001 0.27315 D68 -2.86580 0.00001 0.00000 0.00001 0.00001 -2.86579 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D71 3.09568 0.00000 0.00000 0.00000 0.00000 3.09568 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84623 0.00000 0.00000 0.00000 0.00000 2.84624 D74 -0.29482 0.00000 0.00000 0.00000 0.00000 -0.29482 D75 -0.31021 0.00001 0.00000 0.00001 0.00001 -0.31020 D76 2.83192 0.00001 0.00000 0.00001 0.00001 2.83193 D77 3.12847 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03711 0.00000 0.00000 0.00000 0.00000 -0.03711 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10395 0.00000 0.00000 0.00000 0.00000 3.10395 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09789 -0.00000 0.00000 -0.00000 -0.00000 -3.09789 D102 0.02894 -0.00000 0.00000 -0.00000 -0.00000 0.02894 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03503 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09500 0.00000 0.00000 0.00000 0.00000 3.09500 D107 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14009 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.975483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997825 7.963188 6.676755 2 9 0 -2.063917 10.763840 2.811784 3 9 0 2.429159 9.544108 0.019885 4 8 0 1.047272 8.399992 4.456501 5 7 0 1.088056 11.116987 5.117315 6 7 0 2.050564 10.816074 6.012855 7 7 0 2.794489 12.357460 4.528992 8 7 0 -0.522674 7.364848 6.468707 9 7 0 3.816276 4.330351 11.958405 10 6 0 3.047540 11.587983 5.618825 11 6 0 1.552791 12.026369 4.237288 12 6 0 -0.156829 10.396853 5.118787 13 6 0 -0.093865 9.162200 4.175726 14 6 0 -1.386011 8.299025 4.349924 15 6 0 -1.353519 7.072779 3.430777 16 6 0 -1.511679 7.858374 5.779749 17 6 0 -2.202872 7.296714 8.044407 18 6 0 -0.885234 7.047708 7.757246 19 6 0 3.018539 4.798804 11.244135 20 6 0 0.115946 6.480755 8.667200 21 6 0 -0.085474 6.466239 10.054542 22 6 0 0.861083 5.913774 10.902561 23 6 0 2.039150 5.369445 10.371832 24 6 0 2.255745 5.389805 8.987638 25 6 0 1.300634 5.941345 8.147234 26 6 0 0.035774 9.647517 2.741014 27 6 0 1.180783 9.352920 2.001684 28 6 0 1.318051 9.841698 0.709896 29 6 0 0.344784 10.630047 0.110775 30 6 0 -0.802656 10.931610 0.838391 31 6 0 -0.936699 10.439692 2.127427 32 1 0 3.992680 11.600647 6.143590 33 1 0 0.957128 12.408727 3.420300 34 1 0 0.910666 8.008483 5.338793 35 1 0 -2.250691 8.920625 4.099918 36 1 0 -2.741090 7.101600 8.961130 37 1 0 -0.980913 6.910951 10.478422 38 1 0 0.704114 5.907559 11.976441 39 1 0 3.171034 4.970873 8.581823 40 1 0 1.460305 5.954724 7.074351 41 1 0 1.963632 8.753249 2.449358 42 1 0 0.489360 10.996697 -0.899754 43 1 0 -1.595895 11.543120 0.421071 44 1 0 -0.966985 11.065659 4.822695 45 1 0 -0.325407 10.072133 6.147316 46 1 0 -0.460106 6.479587 3.636775 47 1 0 -2.236720 6.447422 3.586763 48 1 0 -1.327853 7.382453 2.382708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863521 0.000000 3 F 8.733005 5.428644 0.000000 4 O 4.634990 4.239382 4.785622 0.000000 5 N 5.391913 3.921111 5.500572 2.796498 0.000000 6 N 5.836604 5.213303 6.138153 3.044058 1.348689 7 N 7.581122 5.393750 5.327331 4.326613 2.190162 8 N 2.554930 5.225098 7.419555 2.754128 4.301077 9 N 9.355495 12.634362 13.100978 8.972621 10.015095 10 C 7.127748 5.889455 5.992324 3.938954 2.076759 11 C 6.570277 4.087373 4.971532 3.667999 1.348109 12 C 4.052314 3.015613 5.780425 2.424033 1.438170 13 C 4.015689 2.882133 4.876732 1.400710 2.470773 14 C 2.850416 2.983411 5.903811 2.437707 3.827637 15 C 3.746057 3.809429 5.661299 2.928720 5.016106 16 C 1.739033 4.189930 7.179689 2.931307 4.220901 17 C 1.716569 6.278583 9.534120 4.965252 5.830314 18 C 2.543345 6.297343 8.779748 4.056867 5.236616 19 C 8.189683 11.511626 12.200372 7.932618 9.010224 20 C 3.981839 7.575124 9.461032 4.720256 5.919572 21 C 4.704476 8.651078 10.793100 6.029973 6.883520 22 C 6.078544 9.876205 11.578896 6.911413 7.784216 23 C 6.764038 10.153274 11.168829 6.720058 7.845303 24 C 6.289870 9.256397 9.884781 5.572507 7.010244 25 C 4.972615 7.940005 8.961433 4.441920 6.001073 26 C 5.246879 2.379051 3.625401 2.349967 2.985539 27 C 6.422492 3.629743 2.350005 2.636669 3.581576 28 C 7.599934 4.087296 1.341356 4.023542 4.593975 29 C 7.835640 3.621490 2.352051 4.934771 5.084781 30 C 6.907734 2.348022 3.611058 4.787697 4.681703 31 C 5.574737 1.357953 4.070970 3.677105 3.673934 32 H 7.898261 6.963012 6.646331 4.665393 3.118334 33 H 6.782991 3.493231 4.683561 4.141473 2.136724 34 H 4.131403 4.777647 5.740623 0.974875 3.121429 35 H 2.848681 2.256460 6.239903 3.357792 4.123873 36 H 2.454917 7.189229 10.613349 6.027370 6.749860 37 H 4.430328 8.648409 11.311194 6.526432 7.121295 38 H 6.783555 10.734821 12.615843 7.929658 8.621668 39 H 7.116041 9.708579 9.735073 5.769532 7.356381 40 H 4.905806 7.329202 7.974199 3.605977 5.533311 41 H 6.565907 4.516080 2.597020 2.234531 3.670407 42 H 8.875028 4.510982 2.592020 5.978596 6.047977 43 H 7.342677 2.557701 4.511990 5.757628 5.425854 44 H 4.145742 2.310436 6.075845 3.361118 2.076687 45 H 3.445253 3.824480 6.738832 2.745753 2.037278 46 H 4.228778 4.648402 5.551670 2.575285 5.108257 47 H 3.524894 4.388840 6.639466 3.918364 5.933091 48 H 4.643802 3.487072 4.936681 3.313189 5.221249 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329008 6.300177 0.000000 9 N 8.973957 10.985203 7.627021 0.000000 10 C 1.321010 1.357889 5.594962 9.667185 0.000000 11 C 2.205726 1.317774 5.569251 11.134078 2.082090 12 C 2.418199 3.591952 3.339039 9.968369 3.454969 13 C 3.272449 4.321698 2.944845 9.960224 4.223196 14 C 4.572846 5.829197 2.471291 10.035095 5.664250 15 C 5.680419 6.807342 3.163009 10.342540 6.674125 16 C 4.635936 6.352106 1.302444 8.888748 5.892568 17 C 5.882585 7.933657 2.304460 7.768451 7.201755 18 C 5.085508 7.221873 1.375631 6.865709 6.376023 19 C 8.031862 10.113190 6.475298 1.168766 8.816911 20 C 5.439051 7.670398 2.454145 5.398955 6.631034 21 C 6.310226 8.575102 3.722480 4.838425 7.464826 22 C 7.025428 9.267229 4.866155 3.514997 8.055751 23 C 6.976144 9.140113 5.077299 2.599059 7.891651 24 C 6.191593 8.289631 4.238563 3.518971 7.098821 25 C 5.374101 7.515971 2.858018 4.842394 6.428769 26 C 4.016198 4.260418 4.406601 11.292686 4.595426 27 C 4.357388 4.244831 5.177691 11.458983 4.643705 28 C 5.441265 4.805666 6.533526 12.772824 5.489830 29 C 6.146449 5.339069 7.199813 13.860150 6.209762 30 C 5.910100 5.347246 6.670879 13.731928 6.173118 31 C 4.915481 4.833954 5.335990 12.512511 5.420571 32 H 2.098681 2.148337 6.199686 9.311304 1.081124 33 H 3.233185 2.146560 6.076456 12.096864 3.142762 34 H 3.104238 4.808136 1.935312 8.111133 4.178214 35 H 5.074726 6.119622 3.319284 10.937756 6.123163 36 H 6.741631 8.826695 3.347065 7.724152 8.050272 37 H 6.661916 8.905832 4.061259 5.644721 7.856128 38 H 7.840331 10.071513 5.827850 3.489049 8.841841 39 H 6.482394 8.433794 4.882607 3.496843 7.251259 40 H 5.010779 7.018114 2.507481 5.660669 6.030878 41 H 4.118412 4.243293 4.925905 10.649708 4.388177 42 H 7.089016 6.052816 8.277001 14.860713 7.027501 43 H 6.715155 6.067425 7.428570 14.643282 6.969946 44 H 3.253364 3.987944 4.074650 10.916150 4.125901 45 H 2.493344 4.192308 2.733422 9.159167 3.735489 46 H 5.545660 6.777745 2.967733 9.599801 6.505983 47 H 6.584212 7.818530 3.476381 10.545384 7.647094 48 H 6.031702 6.808152 4.164614 11.290322 6.877718 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304350 1.554895 0.000000 14 C 4.747877 2.550083 1.563668 0.000000 15 C 5.799582 3.915471 2.550952 1.532830 0.000000 16 C 5.398364 2.952349 2.506601 1.501454 2.481903 17 C 7.139243 4.728256 4.784835 3.914217 4.696502 18 C 6.566668 4.325369 4.233749 3.664208 4.351810 19 C 10.172610 8.884875 8.870665 8.898412 9.237663 20 C 7.241717 5.291641 5.235218 4.919436 5.470826 21 C 8.212149 6.310031 6.467516 6.131327 6.771270 22 C 9.070178 7.388246 7.530904 7.326384 7.878788 23 C 9.065529 7.595502 7.571426 7.521805 7.911371 24 C 8.191699 6.771931 6.550277 6.575282 6.836511 25 C 7.237318 5.580972 5.300134 5.215005 5.528982 26 C 3.193605 2.500481 1.520111 2.535448 3.005859 27 C 3.504803 3.548990 2.527362 3.635018 3.696490 28 C 4.155766 4.682071 3.803577 4.789739 4.712472 29 C 4.520742 5.038470 4.344055 5.138063 5.153717 30 C 4.277748 4.361748 3.843305 4.427377 4.681292 31 C 3.628584 3.091645 2.556928 3.118305 3.634359 32 H 3.125426 4.440469 5.149599 6.561117 7.512842 33 H 1.080963 2.858915 3.495024 4.821219 5.814770 34 H 4.215334 2.625312 1.921685 2.517340 3.105254 35 H 4.912330 2.757100 2.171636 1.093875 2.160371 36 H 8.062595 5.683370 5.844140 4.953109 5.701841 37 H 8.458067 6.446419 6.751219 6.296772 7.059343 38 H 9.902250 8.241504 8.490030 8.261446 8.866789 39 H 8.442376 7.246278 6.902208 7.053525 7.170973 40 H 6.702414 5.115845 4.594059 4.584731 4.737434 41 H 3.752172 3.784659 2.716778 3.877961 3.845862 42 H 5.346056 6.082780 5.428262 6.193026 6.127547 43 H 4.971043 5.045134 4.692793 5.099421 5.394537 44 H 2.759517 1.091478 2.191818 2.837844 4.246167 45 H 3.315851 1.091666 2.183749 2.738505 4.175251 46 H 5.931202 4.199204 2.760618 2.162461 1.092016 47 H 6.775561 4.719222 3.508379 2.175904 1.093365 48 H 5.770921 4.236040 2.811608 2.171043 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227130 1.371363 0.000000 19 C 7.729382 6.613693 5.696964 0.000000 20 C 3.589480 2.535858 1.466905 4.230201 0.000000 21 C 4.716562 3.035409 2.501058 3.718919 1.401963 22 C 5.971153 4.412412 3.772059 2.452437 2.423538 23 C 6.315883 5.208265 4.266690 1.430296 2.799910 24 C 5.529725 4.940167 3.758756 2.454163 2.423137 25 C 4.145972 3.757945 2.480755 3.721208 1.401717 26 C 3.850916 6.218021 5.724496 10.232789 6.719709 27 C 4.874094 7.224375 6.535206 10.466146 7.335687 28 C 6.135500 8.524605 7.894681 11.802230 8.721220 29 C 6.577681 8.974640 8.533148 12.849283 9.512171 30 C 5.862125 8.191443 7.934864 12.668557 9.052302 31 C 4.509242 6.818516 6.572904 11.427068 7.716856 32 H 6.665955 7.779576 6.864924 8.557428 6.900069 33 H 5.689264 7.582918 7.137502 11.107328 7.961054 34 H 2.466724 4.185818 3.161844 7.044020 3.747508 35 H 2.120460 4.265954 4.329936 9.787442 5.693329 36 H 3.493615 1.080801 2.212791 6.609713 2.938452 37 H 4.822536 2.750714 2.726290 4.587276 2.160717 38 H 6.863993 5.083424 4.650545 2.668740 3.409629 39 H 6.173903 5.880239 4.631034 2.672222 3.408899 40 H 3.759330 4.020051 2.676287 4.599059 2.149692 41 H 4.895926 7.126417 6.260877 9.700441 6.873116 42 H 7.646502 10.046691 9.613931 13.866674 10.585829 43 H 6.503836 8.747322 8.633264 13.561619 9.826321 44 H 3.391065 5.109970 4.976165 9.817982 6.080650 45 H 2.538321 3.850555 3.471661 8.060244 4.409376 46 H 2.756664 4.809589 4.181121 8.532170 5.063300 47 H 2.706596 4.537955 4.424906 9.432446 5.598838 48 H 3.435140 5.729559 5.403113 10.202512 6.510949 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788960 2.426222 1.401186 0.000000 25 C 2.415498 2.790303 2.412740 1.386619 0.000000 26 C 7.976398 9.012925 8.974676 7.878876 6.675538 27 C 8.647824 9.547541 9.309363 8.103417 7.030007 28 C 10.034242 10.932878 10.671179 9.445614 8.398039 29 C 10.788926 11.788657 11.654789 10.483826 9.353195 30 C 10.266028 11.368123 11.397370 10.318703 9.096470 31 C 8.907978 10.035882 10.125873 9.097007 7.840846 32 H 7.634725 8.049548 7.779601 7.048411 6.579468 33 H 8.967349 9.908474 9.952189 9.052454 8.018038 34 H 5.060543 5.945231 5.793917 4.688366 3.508914 35 H 6.794831 8.062272 8.387522 7.527580 6.153762 36 H 2.941349 4.260955 5.276470 5.281979 4.283007 37 H 1.085935 2.137102 3.392401 3.874568 3.402944 38 H 2.151573 1.085309 2.155610 3.407135 3.875538 39 H 3.874256 3.407456 2.155030 1.085331 2.151529 40 H 3.395971 3.875040 3.398676 2.147679 1.084782 41 H 8.201712 8.985259 8.615186 7.358477 6.388440 42 H 11.868112 12.855696 12.693167 11.502950 10.395323 43 H 10.993628 12.148576 12.261544 11.228735 9.973132 44 H 7.021678 8.176095 8.501567 7.742613 6.515617 45 H 5.322260 6.427446 6.749292 6.054252 4.868993 46 H 6.428706 7.406573 7.269091 6.098787 4.871771 47 H 6.816185 7.962541 8.092111 7.104241 5.793693 48 H 7.825599 8.918316 8.900282 7.774183 6.497346 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572194 5.487661 6.306551 7.116465 7.182478 33 H 2.989081 3.376455 3.750493 3.806787 3.456150 34 H 3.193795 3.607876 4.995331 5.875798 5.633273 35 H 2.757338 4.045303 5.007649 5.056864 4.096147 36 H 7.272036 8.299603 9.595188 10.015056 9.187241 37 H 8.269820 9.082468 10.454598 11.094019 10.446419 38 H 9.986344 10.563782 11.949452 12.775955 12.311279 39 H 8.112700 8.152402 9.440642 10.572256 10.548996 40 H 5.868886 6.112104 7.458893 8.461349 8.293225 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386642 2.167076 1.085048 44 H 2.711097 3.937573 4.861542 4.910466 3.989943 45 H 3.451615 4.469020 5.685033 6.099201 5.399181 46 H 3.329275 3.690811 4.799193 5.505165 5.269611 47 H 4.014988 4.757491 5.695074 6.020050 5.451424 48 H 2.668029 3.212658 3.980828 4.301890 3.906054 31 32 33 34 35 31 C 0.000000 32 H 6.463448 0.000000 33 H 3.022450 4.157388 0.000000 34 H 4.431299 4.801057 4.800513 0.000000 35 H 2.815113 7.094983 4.787362 3.515820 0.000000 36 H 7.816533 8.574591 8.517230 5.222938 5.213514 37 H 9.066040 8.094482 9.154159 5.585556 6.807087 38 H 10.965198 8.789087 10.748802 6.965264 8.935829 39 H 9.404290 7.111539 9.320106 4.985336 8.067410 40 H 7.094549 6.257451 7.433669 2.744483 5.604936 41 H 3.370408 5.086459 3.913860 3.164214 4.529115 42 H 3.392303 7.889658 4.568972 6.930108 6.067510 43 H 2.136292 7.998920 4.032689 6.554426 4.565102 44 H 2.767168 5.160354 2.733634 3.624674 2.602206 45 H 4.082681 4.580638 3.813290 2.537762 3.037190 46 H 4.264704 7.234410 6.100010 2.667097 3.062575 47 H 4.444990 8.479299 6.765023 3.925883 2.525918 48 H 3.092714 7.761796 5.617933 3.760495 2.483227 36 37 38 39 40 36 H 0.000000 37 H 2.331683 0.000000 38 H 4.731518 2.467827 0.000000 39 H 6.295798 4.959804 4.299593 0.000000 40 H 4.746260 4.296699 4.960296 2.483350 0.000000 41 H 8.201557 8.748159 10.022457 7.305567 5.429147 42 H 11.083529 12.178584 13.847087 11.549988 9.484228 43 H 9.693873 11.089883 13.060481 11.511556 9.210682 44 H 5.998989 7.017767 8.976338 8.270470 6.089610 45 H 4.751541 5.401966 7.237560 6.646411 4.582709 46 H 5.825680 6.874987 8.439943 6.317823 3.972453 47 H 5.437478 7.020461 8.906551 7.508303 5.106272 48 H 6.734372 8.116851 9.916850 8.030238 5.641254 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423628 5.905261 4.471889 0.000000 45 H 4.544673 7.154010 6.047134 1.775764 0.000000 46 H 3.529023 6.471929 6.104928 4.763968 4.384900 47 H 4.924783 6.946672 6.033109 4.946501 4.831985 48 H 3.566146 5.209566 4.607713 4.432807 4.734084 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343007 0.0740113 0.0660867 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0339116209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9795454707 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245590 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002298 -0.000012814 0.000003649 2 9 -0.000000885 -0.000001354 0.000000467 3 9 -0.000000650 0.000001398 0.000001839 4 8 -0.000003751 -0.000008400 0.000000104 5 7 -0.000004842 0.000004202 0.000003259 6 7 0.000000734 -0.000002857 -0.000000550 7 7 -0.000002756 -0.000000290 0.000000631 8 7 0.000002029 -0.000001046 -0.000000459 9 7 -0.009856252 0.005786972 -0.008822676 10 6 -0.000000335 0.000000508 0.000001287 11 6 0.000000062 0.000001365 -0.000000621 12 6 0.000000160 -0.000002349 0.000000031 13 6 0.000003286 -0.000003010 -0.000001255 14 6 -0.000000524 -0.000004678 -0.000004375 15 6 -0.000004747 -0.000001701 -0.000000141 16 6 0.000008733 0.000001322 0.000000868 17 6 -0.000006014 0.000007914 0.000002757 18 6 0.000010916 -0.000006872 0.000000030 19 6 0.009589932 -0.005630466 0.008586606 20 6 -0.000025686 0.000015114 -0.000023155 21 6 0.000018024 -0.000022256 0.000041212 22 6 -0.000128378 0.000060379 0.000057448 23 6 0.000314274 -0.000184707 0.000282966 24 6 0.000024195 0.000002398 -0.000151486 25 6 0.000044229 -0.000013144 0.000015363 26 6 0.000003627 0.000006899 0.000002055 27 6 -0.000001149 -0.000003905 -0.000000968 28 6 0.000002735 0.000000344 -0.000000659 29 6 0.000000079 0.000000153 0.000000167 30 6 0.000000553 -0.000000308 -0.000000265 31 6 0.000001211 0.000000436 -0.000000323 32 1 -0.000001300 0.000001253 0.000001311 33 1 -0.000001112 0.000001382 0.000001122 34 1 0.000004808 0.000008132 -0.000000675 35 1 0.000003278 0.000004851 0.000001373 36 1 -0.000001457 0.000000106 0.000000144 37 1 0.000002170 -0.000004424 0.000003566 38 1 0.000001760 -0.000001600 -0.000005239 39 1 -0.000003531 0.000002281 0.000004358 40 1 0.000004221 -0.000002822 0.000001938 41 1 0.000001278 0.000001504 0.000000359 42 1 0.000000926 0.000000661 0.000000357 43 1 0.000000466 -0.000000079 -0.000000163 44 1 -0.000001035 -0.000001383 -0.000001607 45 1 -0.000000476 0.000001932 0.000000889 46 1 0.000000827 -0.000000480 -0.000000069 47 1 0.000000729 -0.000000598 -0.000001847 48 1 0.000001937 0.000000037 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856252 RMS 0.001679411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438518 RMS 0.000895839 Search for a local minimum. Step number 151 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313855 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64946 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86063 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91283 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93059 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91561 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15483 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11210 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.24375 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08014 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.14002 -0.00000 0.00000 -0.00001 -0.00001 -3.14002 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10433 -0.00000 0.00000 -0.00000 -0.00000 -3.10433 D5 1.19074 -0.00000 0.00000 -0.00002 -0.00002 1.19073 D6 -0.92732 -0.00001 0.00000 -0.00002 -0.00002 -0.92734 D7 -3.03083 -0.00000 0.00000 -0.00001 -0.00001 -3.03084 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04820 -0.00000 0.00000 -0.00000 -0.00000 3.04820 D10 -0.01512 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03837 0.00000 0.00000 0.00000 0.00000 -3.03836 D13 0.10614 0.00000 0.00000 0.00001 0.00001 0.10614 D14 -1.58791 0.00000 0.00000 0.00001 0.00001 -1.58790 D15 2.55508 0.00000 0.00000 0.00001 0.00001 2.55509 D16 0.50282 0.00000 0.00000 0.00001 0.00001 0.50283 D17 1.42454 0.00000 0.00000 0.00000 0.00000 1.42455 D18 -0.71565 0.00000 0.00000 0.00000 0.00000 -0.71565 D19 -2.76791 0.00000 0.00000 0.00000 0.00000 -2.76791 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13206 0.00000 0.00000 0.00001 0.00001 3.13206 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88145 -0.00000 0.00000 -0.00000 -0.00000 0.88145 D31 3.00789 0.00000 0.00000 0.00000 0.00000 3.00790 D32 -1.16131 -0.00000 0.00000 -0.00000 -0.00000 -1.16131 D33 3.01138 0.00000 0.00000 0.00000 0.00000 3.01138 D34 -1.14537 0.00000 0.00000 0.00000 0.00000 -1.14536 D35 0.96861 -0.00000 0.00000 -0.00000 -0.00000 0.96861 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 0.00000 0.00000 0.00001 0.00001 0.95378 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04916 0.00000 0.00000 0.00001 0.00001 -0.04915 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02699 0.00000 0.00000 0.00001 0.00001 2.02700 D51 -1.06777 0.00000 0.00000 0.00000 0.00000 -1.06777 D52 -2.15174 0.00000 0.00000 0.00001 0.00001 -2.15174 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99805 0.00000 0.00000 0.00001 0.00001 0.99806 D55 3.09730 0.00000 0.00000 0.00001 0.00001 3.09730 D56 -1.08694 0.00000 0.00000 0.00001 0.00001 -1.08694 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07733 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08378 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10016 0.00000 0.00000 0.00000 0.00000 -1.10015 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33571 0.00001 0.00000 0.00003 0.00003 2.33573 D64 -0.80323 0.00001 0.00000 0.00002 0.00002 -0.80321 D65 -1.81580 0.00001 0.00000 0.00003 0.00003 -1.81577 D66 1.32845 0.00001 0.00000 0.00002 0.00002 1.32847 D67 0.27315 0.00001 0.00000 0.00003 0.00003 0.27318 D68 -2.86579 0.00001 0.00000 0.00002 0.00002 -2.86577 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D71 3.09568 0.00000 0.00000 0.00000 0.00000 3.09568 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84624 0.00001 0.00000 0.00003 0.00003 2.84627 D74 -0.29482 0.00001 0.00000 0.00003 0.00003 -0.29479 D75 -0.31020 0.00001 0.00000 0.00003 0.00003 -0.31017 D76 2.83193 0.00001 0.00000 0.00003 0.00003 2.83196 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03711 0.00000 0.00000 0.00000 0.00000 -0.03711 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10395 0.00000 0.00000 0.00000 0.00000 3.10395 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01025 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01953 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09789 -0.00000 0.00000 -0.00000 -0.00000 -3.09789 D102 0.02894 -0.00000 0.00000 -0.00000 -0.00000 0.02893 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09500 0.00000 0.00000 0.00000 0.00000 3.09501 D107 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13164 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033022 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997285 7.962699 6.677358 2 9 0 -2.063832 10.763471 2.812397 3 9 0 2.429036 9.544030 0.020043 4 8 0 1.047649 8.399804 4.456791 5 7 0 1.088323 11.116793 5.117626 6 7 0 2.050930 10.815917 6.013074 7 7 0 2.794631 12.357366 4.529166 8 7 0 -0.522097 7.364551 6.469142 9 7 0 3.798801 4.341209 11.941909 10 6 0 3.047827 11.587887 5.618964 11 6 0 1.552926 12.026214 4.237570 12 6 0 -0.156515 10.396586 5.119203 13 6 0 -0.093562 9.161945 4.176124 14 6 0 -1.385644 8.298691 4.350427 15 6 0 -1.353159 7.072453 3.431266 16 6 0 -1.511176 7.858011 5.780256 17 6 0 -2.202217 7.296272 8.044948 18 6 0 -0.884571 7.047370 7.757693 19 6 0 3.019056 4.799013 11.243856 20 6 0 0.116682 6.480492 8.667560 21 6 0 -0.084733 6.465929 10.054977 22 6 0 0.861810 5.913575 10.902959 23 6 0 2.040061 5.369308 10.372053 24 6 0 2.256646 5.389730 8.987653 25 6 0 1.301438 5.941200 8.147436 26 6 0 0.035917 9.647280 2.741405 27 6 0 1.180872 9.352753 2.001962 28 6 0 1.317983 9.841548 0.710163 29 6 0 0.344609 10.629845 0.111145 30 6 0 -0.802776 10.931335 0.838876 31 6 0 -0.936662 10.439399 2.127921 32 1 0 3.993015 11.600595 6.143642 33 1 0 0.957168 12.408554 3.420643 34 1 0 0.911158 8.008293 5.339091 35 1 0 -2.250380 8.920246 4.100499 36 1 0 -2.740369 7.101108 8.961702 37 1 0 -0.980205 6.910545 10.478879 38 1 0 0.704878 5.907312 11.976834 39 1 0 3.171942 4.970908 8.581766 40 1 0 1.461019 5.954652 7.074543 41 1 0 1.963801 8.753125 2.449553 42 1 0 0.489064 10.996511 -0.899395 43 1 0 -1.596094 11.542801 0.421639 44 1 0 -0.966739 11.065345 4.823190 45 1 0 -0.324980 10.071848 6.147746 46 1 0 -0.459696 6.479309 3.637186 47 1 0 -2.236312 6.447044 3.587316 48 1 0 -1.327595 7.382141 2.383200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863494 0.000000 3 F 8.733007 5.428641 0.000000 4 O 4.635026 4.239371 4.785626 0.000000 5 N 5.391964 3.921096 5.500586 2.796495 0.000000 6 N 5.836660 5.213286 6.138166 3.044042 1.348691 7 N 7.581169 5.393743 5.327355 4.326602 2.190159 8 N 2.554935 5.225073 7.419582 2.754162 4.301090 9 N 9.328316 12.608089 13.079621 8.948075 9.991300 10 C 7.127803 5.889443 5.992343 3.938938 2.076759 11 C 6.570323 4.087368 4.971553 3.667998 1.348110 12 C 4.052361 3.015595 5.780430 2.424034 1.438167 13 C 4.015716 2.882118 4.876731 1.400712 2.470770 14 C 2.850418 2.983390 5.903802 2.437714 3.827638 15 C 3.746037 3.809418 5.661284 2.928727 5.016107 16 C 1.739044 4.189906 7.179692 2.931328 4.220916 17 C 1.716555 6.278551 9.534150 4.965308 5.830373 18 C 2.543327 6.297302 8.779780 4.056909 5.236647 19 C 8.188905 11.510865 12.199889 7.931986 9.009593 20 C 3.981788 7.575057 9.461068 4.720280 5.919579 21 C 4.704423 8.651050 10.793222 6.030079 6.883607 22 C 6.078423 9.876136 11.579044 6.911509 7.784271 23 C 6.763971 10.153192 11.168872 6.720053 7.845278 24 C 6.289788 9.256209 9.884632 5.572337 7.010089 25 C 4.972586 7.939898 8.961383 4.441848 6.000994 26 C 5.246890 2.379048 3.625396 2.349966 2.985540 27 C 6.422505 3.629743 2.350001 2.636673 3.581587 28 C 7.599935 4.087297 1.341352 4.023546 4.593987 29 C 7.835628 3.621492 2.352049 4.934773 5.084789 30 C 6.907715 2.348026 3.611055 4.787695 4.681703 31 C 5.574727 1.357955 4.070966 3.677101 3.673930 32 H 7.898319 6.963000 6.646349 4.665374 3.118334 33 H 6.783032 3.493237 4.683586 4.141481 2.136726 34 H 4.131460 4.777630 5.740619 0.974866 3.121411 35 H 2.848678 2.256432 6.239885 3.357796 4.123870 36 H 2.454908 7.189197 10.613382 6.027430 6.749928 37 H 4.430260 8.648366 11.311296 6.526533 7.121402 38 H 6.783441 10.734753 12.615993 7.929758 8.621743 39 H 7.115964 9.708385 9.734909 5.769348 7.356198 40 H 4.905760 7.329065 7.974124 3.605866 5.533184 41 H 6.565933 4.516080 2.597016 2.234541 3.670422 42 H 8.875012 4.510985 2.592019 5.978598 6.047985 43 H 7.342648 2.557706 4.511988 5.757625 5.425851 44 H 4.145777 2.310417 6.075847 3.361118 2.076685 45 H 3.445318 3.824461 6.738838 2.745755 2.037273 46 H 4.228764 4.648395 5.551668 2.575295 5.108260 47 H 3.524862 4.388825 6.639445 3.918374 5.933094 48 H 4.643781 3.487069 4.936654 3.313186 5.221242 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329017 6.300191 0.000000 9 N 8.951423 10.964301 7.600127 0.000000 10 C 1.321009 1.357890 5.594974 9.646655 0.000000 11 C 2.205730 1.317771 5.569268 11.111260 2.082093 12 C 2.418193 3.591945 3.339045 9.942909 3.454963 13 C 3.272438 4.321691 2.944860 9.934657 4.223186 14 C 4.572840 5.829194 2.471292 10.008533 5.664245 15 C 5.680411 6.807338 3.163016 10.316658 6.674117 16 C 4.635947 6.352118 1.302438 8.861700 5.892580 17 C 5.882658 7.933718 2.304480 7.741507 7.201828 18 C 5.085549 7.221910 1.375629 6.838490 6.376066 19 C 8.031281 10.112672 6.474538 1.142307 8.816408 20 C 5.439074 7.670422 2.454107 5.371768 6.631066 21 C 6.310343 8.575218 3.722502 4.812150 7.464959 22 C 7.025520 9.267335 4.866134 3.489652 8.055874 23 C 6.976127 9.140112 5.077239 2.571888 7.891652 24 C 6.191441 8.289481 4.238423 3.493604 7.098675 25 C 5.374021 7.515896 2.857950 4.816100 6.428695 26 C 4.016193 4.260418 4.406615 11.267784 4.595422 27 C 4.357393 4.244842 5.177717 11.435545 4.643711 28 C 5.441275 4.805685 6.533548 12.749914 5.489844 29 C 6.146456 5.339087 7.199823 13.836379 6.209775 30 C 5.910100 5.347256 6.670879 13.706991 6.173123 31 C 4.915474 4.833955 5.335987 12.487069 5.420568 32 H 2.098681 2.148339 6.199698 9.292810 1.081124 33 H 3.233189 2.146559 6.076475 12.073480 3.142764 34 H 3.104204 4.808107 1.935365 8.085988 4.178179 35 H 5.074719 6.119615 3.319280 10.910907 6.123156 36 H 6.741717 8.826769 3.347086 7.698014 8.050360 37 H 6.662066 8.905972 4.061278 5.619684 7.856294 38 H 7.840452 10.071645 5.827837 3.467890 8.841994 39 H 6.482204 8.433606 4.882482 3.475635 7.251070 40 H 5.010649 7.017992 2.507404 5.635573 6.030755 41 H 4.118420 4.243304 4.925944 10.627185 4.388183 42 H 7.089025 6.052838 8.277012 14.837335 7.027518 43 H 6.715154 6.067434 7.428562 14.617949 6.969951 44 H 3.253363 3.987941 4.074647 10.890388 4.125900 45 H 2.493335 4.192298 2.733425 9.133352 3.735480 46 H 5.545652 6.777746 2.967747 9.574691 6.505977 47 H 6.584208 7.818528 3.476388 10.519333 7.647090 48 H 6.031686 6.808141 4.164620 11.264818 6.877702 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304351 1.554895 0.000000 14 C 4.747880 2.550086 1.563671 0.000000 15 C 5.799587 3.915475 2.550956 1.532830 0.000000 16 C 5.398381 2.952365 2.506614 1.501455 2.481899 17 C 7.139298 4.728300 4.784868 3.914220 4.696493 18 C 6.566700 4.325384 4.233764 3.664197 4.351801 19 C 10.172022 8.884168 8.869972 8.897668 9.236956 20 C 7.241730 5.291623 5.235207 4.919398 5.470798 21 C 8.212243 6.310078 6.467573 6.131336 6.771287 22 C 9.070249 7.388248 7.530933 7.326357 7.878786 23 C 9.065516 7.595452 7.571391 7.521749 7.911331 24 C 8.191547 6.771769 6.550106 6.575120 6.836350 25 C 7.237244 5.580886 5.300051 5.214926 5.528913 26 C 3.193611 2.500483 1.520109 2.535445 3.005856 27 C 3.504820 3.548998 2.527364 3.635016 3.696483 28 C 4.155786 4.682077 3.803577 4.789731 4.712461 29 C 4.520758 5.038470 4.344051 5.138051 5.153703 30 C 4.277758 4.361744 3.843299 4.427362 4.681279 31 C 3.628588 3.091639 2.556921 3.118293 3.634351 32 H 3.125427 4.440463 5.149587 6.561110 7.512831 33 H 1.080963 2.858918 3.495033 4.821229 5.814783 34 H 4.215318 2.625304 1.921683 2.517357 3.105273 35 H 4.912328 2.757101 2.171636 1.093875 2.160374 36 H 8.062660 5.683421 5.844176 4.953114 5.701832 37 H 8.458178 6.446478 6.751271 6.296766 7.059331 38 H 9.902341 8.241521 8.490065 8.261420 8.866780 39 H 8.442192 7.246099 6.902028 7.053365 7.170821 40 H 6.702293 5.115716 4.593939 4.584628 4.737356 41 H 3.752191 3.784671 2.716785 3.877965 3.845860 42 H 5.346074 6.082780 5.428258 6.193012 6.127532 43 H 4.971050 5.045127 4.692786 5.099403 5.394523 44 H 2.759517 1.091479 2.191818 2.837845 4.246170 45 H 3.315848 1.091666 2.183751 2.738513 4.175258 46 H 5.931211 4.199209 2.760624 2.162462 1.092016 47 H 6.775566 4.719228 3.508385 2.175907 1.093365 48 H 5.770919 4.236038 2.811604 2.171040 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227112 1.371371 0.000000 19 C 7.728609 6.612942 5.696204 0.000000 20 C 3.589430 2.535830 1.466873 4.229473 0.000000 21 C 4.716553 3.035363 2.501066 3.718272 1.402036 22 C 5.971095 4.412294 3.772007 2.451972 2.423555 23 C 6.315815 5.208217 4.266642 1.429584 2.799894 24 C 5.529583 4.940147 3.758699 2.453705 2.423152 25 C 4.145902 3.757968 2.480755 3.720567 1.401788 26 C 3.850921 6.218042 5.724506 10.232129 6.719701 27 C 4.874103 7.224409 6.535234 10.465566 7.335706 28 C 6.135503 8.524629 7.894704 11.801673 8.721238 29 C 6.577676 8.974645 8.533153 12.848678 9.512167 30 C 5.862114 8.191433 7.934853 12.667887 9.052276 31 C 4.509233 6.818510 6.572892 11.426370 7.716823 32 H 6.665966 7.779657 6.864974 8.557003 6.900115 33 H 5.689283 7.582964 7.137528 11.106717 7.961061 34 H 2.466761 4.185898 3.161906 7.043363 3.747543 35 H 2.120459 4.265945 4.329915 9.786678 5.693279 36 H 3.493625 1.080803 2.212806 6.608997 2.938439 37 H 4.822518 2.750658 2.726302 4.586703 2.160783 38 H 6.863942 5.083319 4.650508 2.668520 3.409663 39 H 6.173768 5.880227 4.630992 2.672011 3.408932 40 H 3.759241 4.020066 2.676288 4.598495 2.149757 41 H 4.895945 7.126469 6.260924 9.699914 6.873160 42 H 7.646495 10.046693 9.613936 13.866088 10.585827 43 H 6.503819 8.747298 8.633241 13.560924 9.826281 44 H 3.391073 5.109994 4.976162 9.817252 6.080614 45 H 2.538343 3.850613 3.471677 8.059510 4.409351 46 H 2.756661 4.809591 4.181123 8.531503 5.063287 47 H 2.706591 4.537933 4.424889 9.431729 5.598802 48 H 3.435134 5.729549 5.403102 10.201821 6.510921 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402271 0.000000 24 C 2.789165 2.426598 1.401388 0.000000 25 C 2.415683 2.790509 2.412787 1.386545 0.000000 26 C 7.976458 9.012969 8.974654 7.878704 6.675458 27 C 8.647923 9.547644 9.309375 8.103254 7.029942 28 C 10.034339 10.932984 10.671196 9.445455 8.397977 29 C 10.788991 11.788721 11.654785 10.483658 9.353122 30 C 10.266058 11.368136 11.397338 10.318528 9.096385 31 C 8.908000 10.035879 10.125828 9.096829 7.840756 32 H 7.634879 8.049705 7.779616 7.048278 6.579402 33 H 8.967427 9.908527 9.952173 9.052300 8.017965 34 H 5.060659 5.945327 5.793908 4.688200 3.508846 35 H 6.794815 8.062211 8.387456 7.527423 6.153684 36 H 2.941276 4.260798 5.276431 5.282011 4.283061 37 H 1.085931 2.137010 3.392466 3.874770 3.403109 38 H 2.151527 1.085299 2.155802 3.407503 3.875734 39 H 3.874451 3.407824 2.155227 1.085321 2.151486 40 H 3.396137 3.875243 3.398748 2.147592 1.084780 41 H 8.201843 8.985405 8.615221 7.358324 6.388389 42 H 11.868180 12.855767 12.693169 11.502785 10.395253 43 H 10.993637 12.148561 12.261499 11.228557 9.973042 44 H 7.021692 8.176058 8.501503 7.742453 6.515528 45 H 5.322296 6.427422 6.749227 6.054097 4.868906 46 H 6.428750 7.406611 7.269065 6.098623 4.871705 47 H 6.816179 7.962511 8.092066 7.104100 5.793639 48 H 7.825619 8.918322 8.900245 7.774014 6.497272 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572188 5.487664 6.306563 7.116477 7.182483 33 H 2.989097 3.376481 3.750521 3.806811 3.456168 34 H 3.193790 3.607873 4.995328 5.875792 5.633265 35 H 2.757330 4.045295 5.007633 5.056841 4.096122 36 H 7.272059 8.299639 9.595213 10.015060 9.187230 37 H 8.269868 9.082553 10.454676 11.094063 10.446429 38 H 9.986391 10.563887 11.949559 12.776020 12.311292 39 H 8.112516 8.152224 9.440468 10.572077 10.548811 40 H 5.868773 6.112009 7.458803 8.461248 8.293110 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711099 3.937580 4.861545 4.910464 3.989937 45 H 3.451617 4.469028 5.685039 6.099201 5.399176 46 H 3.329279 3.690813 4.799193 5.505163 5.269609 47 H 4.014984 4.757482 5.695057 6.020028 5.451404 48 H 2.668020 3.212640 3.980806 4.301870 3.906040 31 32 33 34 35 31 C 0.000000 32 H 6.463444 0.000000 33 H 3.022465 4.157390 0.000000 34 H 4.431289 4.801019 4.800506 0.000000 35 H 2.815092 7.094976 4.787365 3.515834 0.000000 36 H 7.816528 8.574690 8.517283 5.223020 5.213506 37 H 9.066047 8.094675 9.154246 5.585672 6.807053 38 H 10.965197 8.789280 10.748870 6.965365 8.935769 39 H 9.404102 7.111355 9.319925 4.985158 8.067255 40 H 7.094427 6.257336 7.433553 2.744373 5.604834 41 H 3.370409 5.086461 3.913884 3.164215 4.529114 42 H 3.392302 7.889675 4.568995 6.930102 6.067485 43 H 2.136292 7.998924 4.032703 6.554417 4.565074 44 H 2.767162 5.160353 2.733636 3.624668 2.602204 45 H 4.082675 4.580629 3.813291 2.537758 3.037198 46 H 4.264703 7.234399 6.100028 2.667117 3.062578 47 H 4.444977 8.479293 6.765035 3.925911 2.525922 48 H 3.092705 7.761776 5.617941 3.760501 2.483227 36 37 38 39 40 36 H 0.000000 37 H 2.331591 0.000000 38 H 4.731373 2.467762 0.000000 39 H 6.295833 4.959995 4.299970 0.000000 40 H 4.746303 4.296837 4.960489 2.483290 0.000000 41 H 8.201613 8.748277 10.022605 7.305396 5.429067 42 H 11.083530 12.178629 13.847159 11.549812 9.484130 43 H 9.693847 11.089869 13.060464 11.511369 9.210563 44 H 5.999018 7.017789 8.976315 8.270293 6.089482 45 H 4.751605 5.402025 7.237557 6.646240 4.582581 46 H 5.825682 6.875002 8.439972 6.317669 3.972384 47 H 5.437453 7.020419 8.906510 7.508177 5.106218 48 H 6.734359 8.116841 9.916848 8.030074 5.641169 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423639 5.905259 4.471879 0.000000 45 H 4.544687 7.154011 6.047126 1.775765 0.000000 46 H 3.529030 6.471927 6.104924 4.763972 4.384906 47 H 4.924780 6.946647 6.033086 4.946505 4.831997 48 H 3.566130 5.209544 4.607701 4.432805 4.734086 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344471 0.0740656 0.0661394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9205300189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8661829280 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000542 0.000223 -0.000337 Rot= 1.000000 0.000000 0.000015 0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156632 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003506 0.000003040 -0.000029415 2 9 0.000001983 0.000000548 -0.000004489 3 9 0.000007221 -0.000000264 -0.000003886 4 8 0.000000851 0.000001983 -0.000014051 5 7 0.000002298 0.000006560 0.000004177 6 7 -0.000000441 0.000001962 -0.000005413 7 7 0.000005757 0.000003810 0.000000947 8 7 -0.000005793 0.000011793 0.000003917 9 7 0.035478841 -0.020824830 0.031757481 10 6 -0.000003210 0.000000987 -0.000001038 11 6 -0.000003702 -0.000004181 0.000003623 12 6 -0.000006088 -0.000006143 0.000001894 13 6 -0.000001328 -0.000012301 0.000001117 14 6 0.000001061 -0.000008151 -0.000001744 15 6 -0.000002852 0.000003950 -0.000003312 16 6 -0.000023121 0.000009694 0.000000315 17 6 0.000029279 -0.000004532 -0.000004401 18 6 -0.000042351 0.000006123 -0.000007798 19 6 -0.034522570 0.020267576 -0.030903144 20 6 0.000093236 -0.000048130 0.000084039 21 6 -0.000080275 0.000050001 -0.000153015 22 6 0.000460730 -0.000214346 -0.000206681 23 6 -0.001132558 0.000664049 -0.001017550 24 6 -0.000087011 -0.000007978 0.000546451 25 6 -0.000143209 0.000080485 -0.000051903 26 6 0.000006753 0.000007171 0.000005189 27 6 -0.000002378 -0.000001794 -0.000002497 28 6 -0.000005960 0.000002364 0.000004221 29 6 0.000001996 -0.000000430 -0.000000620 30 6 -0.000000498 0.000000171 0.000000063 31 6 -0.000001438 0.000000607 0.000001479 32 1 -0.000001065 0.000001281 0.000001226 33 1 -0.000001258 0.000000709 0.000001330 34 1 -0.000004293 -0.000002669 0.000015880 35 1 0.000003776 0.000003379 0.000001253 36 1 0.000003190 -0.000001295 -0.000003839 37 1 -0.000013926 0.000006125 -0.000014356 38 1 -0.000011318 0.000002107 0.000018172 39 1 0.000014723 -0.000004018 -0.000013676 40 1 -0.000014899 0.000006225 -0.000006588 41 1 0.000000247 0.000001100 0.000002019 42 1 0.000000933 0.000000714 0.000000041 43 1 0.000000281 -0.000000030 -0.000000316 44 1 -0.000000305 -0.000000974 -0.000001188 45 1 -0.000001688 -0.000001077 -0.000001343 46 1 0.000000676 -0.000000612 0.000001139 47 1 0.000001006 0.000000840 0.000000075 48 1 0.000002203 -0.000001598 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035478841 RMS 0.006044970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970875 RMS 0.003224530 Search for a local minimum. Step number 152 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313770 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24385 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64946 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86063 -0.00001 0.00000 -0.00001 -0.00001 1.86062 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91283 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 -0.00001 0.00000 -0.00001 -0.00001 1.91480 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89027 A30 1.91561 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15483 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11211 -0.00001 0.00000 -0.00001 -0.00001 2.11210 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99053 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08014 0.00003 0.00000 0.00003 0.00003 2.08017 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10644 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10433 -0.00000 0.00000 -0.00000 -0.00000 -3.10433 D5 1.19073 -0.00000 0.00000 -0.00000 -0.00000 1.19072 D6 -0.92734 0.00000 0.00000 0.00000 0.00000 -0.92734 D7 -3.03084 -0.00000 0.00000 -0.00000 -0.00000 -3.03085 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04820 -0.00000 0.00000 -0.00000 -0.00000 3.04820 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03836 0.00000 0.00000 0.00000 0.00000 -3.03836 D13 0.10614 0.00000 0.00000 0.00000 0.00000 0.10614 D14 -1.58790 0.00000 0.00000 0.00000 0.00000 -1.58790 D15 2.55509 0.00000 0.00000 0.00000 0.00000 2.55509 D16 0.50283 0.00000 0.00000 0.00000 0.00000 0.50283 D17 1.42455 0.00000 0.00000 0.00000 0.00000 1.42455 D18 -0.71565 0.00000 0.00000 0.00000 0.00000 -0.71565 D19 -2.76791 0.00000 0.00000 0.00000 0.00000 -2.76791 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13206 0.00000 0.00000 0.00000 0.00000 3.13207 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88145 0.00000 0.00000 0.00000 0.00000 0.88146 D31 3.00790 0.00000 0.00000 0.00000 0.00000 3.00790 D32 -1.16131 0.00000 0.00000 0.00000 0.00000 -1.16131 D33 3.01138 0.00000 0.00000 0.00000 0.00000 3.01138 D34 -1.14536 -0.00000 0.00000 -0.00000 -0.00000 -1.14537 D35 0.96861 0.00000 0.00000 0.00000 0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 -0.00000 0.00000 -0.00000 -0.00000 0.95378 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04246 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04915 0.00000 0.00000 0.00000 0.00000 -0.04915 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13926 D50 2.02700 0.00000 0.00000 0.00000 0.00000 2.02700 D51 -1.06777 0.00000 0.00000 0.00000 0.00000 -1.06777 D52 -2.15174 0.00000 0.00000 0.00000 0.00000 -2.15174 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99806 -0.00000 0.00000 -0.00000 -0.00000 0.99805 D55 3.09730 -0.00000 0.00000 -0.00000 -0.00000 3.09730 D56 -1.08694 -0.00000 0.00000 -0.00000 -0.00000 -1.08694 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12086 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 -0.00000 0.00000 -0.00000 -0.00000 -1.10016 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33573 0.00001 0.00000 0.00001 0.00001 2.33574 D64 -0.80321 0.00001 0.00000 0.00001 0.00001 -0.80321 D65 -1.81577 0.00001 0.00000 0.00001 0.00001 -1.81576 D66 1.32847 0.00001 0.00000 0.00001 0.00001 1.32848 D67 0.27318 0.00001 0.00000 0.00001 0.00001 0.27318 D68 -2.86577 0.00001 0.00000 0.00001 0.00001 -2.86576 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D71 3.09568 0.00000 0.00000 0.00000 0.00000 3.09569 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 D74 -0.29479 0.00000 0.00000 0.00000 0.00000 -0.29478 D75 -0.31017 0.00001 0.00000 0.00001 0.00001 -0.31016 D76 2.83196 0.00001 0.00000 0.00001 0.00001 2.83197 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03711 0.00000 0.00000 0.00000 0.00000 -0.03711 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10395 0.00000 0.00000 0.00000 0.00000 3.10395 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.01025 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D88 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01082 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13914 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09789 -0.00000 0.00000 -0.00000 -0.00000 -3.09789 D102 0.02893 -0.00000 0.00000 -0.00000 -0.00000 0.02893 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09501 0.00000 0.00000 0.00000 0.00000 3.09501 D107 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.975106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997842 7.963149 6.676739 2 9 0 -2.063902 10.763871 2.811807 3 9 0 2.429130 9.544080 0.019864 4 8 0 1.047267 8.399974 4.456490 5 7 0 1.088080 11.116968 5.117317 6 7 0 2.050597 10.816033 6.012840 7 7 0 2.794519 12.357429 4.528985 8 7 0 -0.522678 7.364859 6.468710 9 7 0 3.816292 4.330415 11.958422 10 6 0 3.047576 11.587937 5.618805 11 6 0 1.552812 12.026355 4.237295 12 6 0 -0.156811 10.396844 5.118795 13 6 0 -0.093864 9.162196 4.175726 14 6 0 -1.386016 8.299032 4.349924 15 6 0 -1.353541 7.072790 3.430771 16 6 0 -1.511685 7.858373 5.779747 17 6 0 -2.202890 7.296677 8.044393 18 6 0 -0.885244 7.047698 7.757243 19 6 0 3.018549 4.798855 11.244149 20 6 0 0.115939 6.480759 8.667201 21 6 0 -0.085512 6.466186 10.054538 22 6 0 0.861050 5.913736 10.902560 23 6 0 2.039154 5.369479 10.371842 24 6 0 2.255780 5.389895 8.987653 25 6 0 1.300663 5.941418 8.147246 26 6 0 0.035772 9.647520 2.741016 27 6 0 1.180770 9.352906 2.001675 28 6 0 1.318033 9.841685 0.709886 29 6 0 0.344772 10.630051 0.110777 30 6 0 -0.802656 10.931629 0.838404 31 6 0 -0.936694 10.439710 2.127439 32 1 0 3.992723 11.600584 6.143558 33 1 0 0.957142 12.408730 3.420321 34 1 0 0.910667 8.008476 5.338788 35 1 0 -2.250691 8.920643 4.099925 36 1 0 -2.741114 7.101547 8.961109 37 1 0 -0.980983 6.910840 10.478413 38 1 0 0.704055 5.907477 11.976436 39 1 0 3.171097 4.971018 8.581845 40 1 0 1.460359 5.954838 7.074366 41 1 0 1.963614 8.753222 2.449340 42 1 0 0.489345 10.996701 -0.899753 43 1 0 -1.595890 11.543152 0.421092 44 1 0 -0.966963 11.065658 4.822712 45 1 0 -0.325384 10.072119 6.147323 46 1 0 -0.460134 6.479587 3.636765 47 1 0 -2.236748 6.447443 3.586755 48 1 0 -1.327873 7.382469 2.382703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863537 0.000000 3 F 8.733004 5.428644 0.000000 4 O 4.635001 4.239382 4.785622 0.000000 5 N 5.391951 3.921103 5.500583 2.796500 0.000000 6 N 5.836647 5.213294 6.138152 3.044049 1.348689 7 N 7.581160 5.393735 5.327346 4.326614 2.190162 8 N 2.554929 5.225092 7.419554 2.754128 4.301061 9 N 9.355498 12.634342 13.100980 8.972613 10.015046 10 C 7.127791 5.889443 5.992325 3.938949 2.076759 11 C 6.570311 4.087360 4.971553 3.668004 1.348109 12 C 4.052348 3.015609 5.780432 2.424033 1.438171 13 C 4.015704 2.882133 4.876732 1.400710 2.470773 14 C 2.850415 2.983415 5.903805 2.437707 3.827637 15 C 3.746035 3.809436 5.661286 2.928719 5.016106 16 C 1.739033 4.189932 7.179686 2.931310 4.220904 17 C 1.716569 6.278591 9.534122 4.965262 5.830341 18 C 2.543346 6.297341 8.779751 4.056873 5.236619 19 C 8.189685 11.511608 12.200375 7.932611 9.010179 20 C 3.981840 7.575117 9.461037 4.720258 5.919558 21 C 4.704475 8.651085 10.793125 6.029997 6.883549 22 C 6.078544 9.876206 11.578919 6.911431 7.784228 23 C 6.764040 10.153259 11.168833 6.720054 7.845267 24 C 6.289873 9.256368 9.884763 5.572479 7.010164 25 C 4.972618 7.939978 8.961414 4.441889 6.000998 26 C 5.246889 2.379051 3.625401 2.349967 2.985538 27 C 6.422496 3.629743 2.350005 2.636669 3.581583 28 C 7.599936 4.087296 1.341356 4.023542 4.593982 29 C 7.835644 3.621490 2.352051 4.934771 5.084785 30 C 6.907741 2.348022 3.611058 4.787697 4.681702 31 C 5.574748 1.357953 4.070970 3.677105 3.673930 32 H 7.898305 6.963000 6.646327 4.665384 3.118334 33 H 6.783020 3.493217 4.683596 4.141485 2.136724 34 H 4.131418 4.777645 5.740624 0.974874 3.121418 35 H 2.848685 2.256463 6.239895 3.357791 4.123872 36 H 2.454915 7.189238 10.613352 6.027382 6.749894 37 H 4.430327 8.648434 11.311236 6.526475 7.121368 38 H 6.783555 10.734830 12.615878 7.929686 8.621704 39 H 7.116045 9.708538 9.735036 5.769484 7.356264 40 H 4.905810 7.329163 7.974157 3.605913 5.533193 41 H 6.565910 4.516080 2.597020 2.234531 3.670417 42 H 8.875030 4.510982 2.592020 5.978596 6.047981 43 H 7.342685 2.557701 4.511990 5.757628 5.425851 44 H 4.145775 2.310431 6.075854 3.361118 2.076687 45 H 3.445297 3.824478 6.738837 2.745752 2.037278 46 H 4.228754 4.648410 5.551661 2.575286 5.108259 47 H 3.524859 4.388846 6.639450 3.918364 5.933091 48 H 4.643785 3.487083 4.936663 3.313186 5.221247 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328991 6.300165 0.000000 9 N 8.973899 10.985148 7.627021 0.000000 10 C 1.321010 1.357889 5.594948 9.667123 0.000000 11 C 2.205726 1.317774 5.569238 11.134030 2.082090 12 C 2.418199 3.591951 3.339021 9.968329 3.454969 13 C 3.272443 4.321696 2.944839 9.960210 4.223191 14 C 4.572843 5.829195 2.471292 10.035096 5.664247 15 C 5.680414 6.807340 3.163022 10.342563 6.674119 16 C 4.635940 6.352110 1.302444 8.888748 5.892573 17 C 5.882620 7.933687 2.304460 7.768454 7.201790 18 C 5.085514 7.221879 1.375631 6.865710 6.376030 19 C 8.031809 10.113142 6.475298 1.168766 8.816857 20 C 5.439038 7.670389 2.454145 5.398955 6.631024 21 C 6.310266 8.575142 3.722485 4.838425 7.464871 22 C 7.025447 9.267251 4.866158 3.514997 8.055776 23 C 6.976101 9.140076 5.077299 2.599059 7.891609 24 C 6.191494 8.289541 4.238560 3.518971 7.098718 25 C 5.374008 7.515890 2.858013 4.842394 6.428677 26 C 4.016189 4.260413 4.406598 11.292674 4.595416 27 C 4.357383 4.244837 5.177690 11.458979 4.643701 28 C 5.441262 4.805673 6.533524 12.772820 5.489827 29 C 6.146445 5.339069 7.199810 13.860142 6.209756 30 C 5.910093 5.347239 6.670876 13.731915 6.173108 31 C 4.915472 4.833944 5.335986 12.512496 5.420560 32 H 2.098681 2.148337 6.199673 9.311236 1.081124 33 H 3.233185 2.146560 6.076445 12.096821 3.142762 34 H 3.104218 4.808125 1.935315 8.111124 4.178197 35 H 5.074725 6.119619 3.319282 10.937753 6.123160 36 H 6.741676 8.826734 3.347065 7.724158 8.050318 37 H 6.662008 8.905921 4.061268 5.644720 7.856227 38 H 7.840381 10.071566 5.827854 3.489049 8.841899 39 H 6.482246 8.433656 4.882601 3.496844 7.251102 40 H 5.010633 7.017985 2.507472 5.660668 6.030731 41 H 4.118409 4.243305 4.925905 10.649708 4.388176 42 H 7.089012 6.052818 8.276999 14.860706 7.027496 43 H 6.715148 6.067415 7.428566 14.643266 6.969936 44 H 3.253366 3.987943 4.074630 10.916106 4.125902 45 H 2.493347 4.192309 2.733399 9.159121 3.735492 46 H 5.545653 6.777746 2.967748 9.599830 6.505978 47 H 6.584209 7.818528 3.476400 10.545421 7.647091 48 H 6.031693 6.808146 4.164625 11.290343 6.877708 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304352 1.554895 0.000000 14 C 4.747877 2.550083 1.563667 0.000000 15 C 5.799584 3.915472 2.550952 1.532830 0.000000 16 C 5.398368 2.952351 2.506603 1.501455 2.481902 17 C 7.139267 4.728276 4.784844 3.914217 4.696491 18 C 6.566671 4.325367 4.233751 3.664209 4.351814 19 C 10.172568 8.884838 8.870652 8.898414 9.237685 20 C 7.241706 5.291625 5.235214 4.919437 5.470838 21 C 8.212180 6.310049 6.467532 6.131334 6.771274 22 C 9.070193 7.388250 7.530914 7.326389 7.878798 23 C 9.065494 7.595470 7.571415 7.521806 7.911391 24 C 8.191622 6.771868 6.550246 6.575279 6.836540 25 C 7.237247 5.580910 5.300102 5.215001 5.529008 26 C 3.193606 2.500481 1.520111 2.535446 3.005858 27 C 3.504817 3.548995 2.527362 3.635013 3.696481 28 C 4.155781 4.682077 3.803578 4.789733 4.712462 29 C 4.520750 5.038474 4.344055 5.138059 5.153711 30 C 4.277747 4.361750 3.843305 4.427376 4.681290 31 C 3.628578 3.091644 2.556928 3.118306 3.634361 32 H 3.125426 4.440469 5.149592 6.561113 7.512833 33 H 1.080963 2.858915 3.495030 4.821221 5.814776 34 H 4.215328 2.625301 1.921683 2.517345 3.105265 35 H 4.912327 2.757100 2.171635 1.093875 2.160371 36 H 8.062627 5.683395 5.844151 4.953108 5.701826 37 H 8.458142 6.446471 6.751256 6.296785 7.059341 38 H 9.902290 8.241526 8.490050 8.261454 8.866795 39 H 8.442259 7.246191 6.902161 7.053518 7.171008 40 H 6.702301 5.115751 4.594004 4.584723 4.737471 41 H 3.752191 3.784664 2.716778 3.877955 3.845851 42 H 5.346065 6.082784 5.428262 6.193021 6.127540 43 H 4.971038 5.045134 4.692793 5.099420 5.394537 44 H 2.759515 1.091478 2.191818 2.837843 4.246167 45 H 3.315851 1.091666 2.183749 2.738507 4.175252 46 H 5.931208 4.199205 2.760620 2.162461 1.092016 47 H 6.775562 4.719222 3.508379 2.175904 1.093365 48 H 5.770921 4.236040 2.811607 2.171043 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227131 1.371363 0.000000 19 C 7.729383 6.613696 5.696965 0.000000 20 C 3.589480 2.535859 1.466906 4.230202 0.000000 21 C 4.716566 3.035406 2.501059 3.718919 1.401963 22 C 5.971156 4.412411 3.772060 2.452437 2.423538 23 C 6.315884 5.208267 4.266691 1.430296 2.799911 24 C 5.529723 4.940172 3.758757 2.454163 2.423137 25 C 4.145970 3.757950 2.480755 3.721208 1.401718 26 C 3.850917 6.218028 5.724498 10.232779 6.719707 27 C 4.874092 7.224380 6.535209 10.466143 7.335689 28 C 6.135497 8.524608 7.894684 11.802228 8.721222 29 C 6.577679 8.974644 8.533149 12.849276 9.512170 30 C 5.862124 8.191447 7.934864 12.668546 9.052299 31 C 4.509242 6.818522 6.572905 11.427055 7.716852 32 H 6.665959 7.779615 6.864934 8.557369 6.900061 33 H 5.689267 7.582937 7.137503 11.107290 7.961044 34 H 2.466732 4.185832 3.161853 7.044013 3.747511 35 H 2.120460 4.265955 4.329936 9.787439 5.693328 36 H 3.493614 1.080801 2.212792 6.609719 2.938454 37 H 4.822543 2.750706 2.726292 4.587275 2.160717 38 H 6.863997 5.083421 4.650545 2.668740 3.409629 39 H 6.173899 5.880245 4.631034 2.672222 3.408899 40 H 3.759326 4.020059 2.676288 4.599058 2.149692 41 H 4.895924 7.126422 6.260882 9.700442 6.873120 42 H 7.646499 10.046693 9.613932 13.866669 10.585829 43 H 6.503835 8.747326 8.633263 13.561605 9.826316 44 H 3.391064 5.109986 4.976158 9.817942 6.080631 45 H 2.538325 3.850581 3.471657 8.060200 4.409355 46 H 2.756662 4.809575 4.181125 8.532197 5.063314 47 H 2.706595 4.537938 4.424911 9.432480 5.598855 48 H 3.435139 5.729550 5.403116 10.202532 6.510959 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788960 2.426222 1.401186 0.000000 25 C 2.415497 2.790302 2.412740 1.386619 0.000000 26 C 7.976415 9.012937 8.974669 7.878850 6.675512 27 C 8.647846 9.547559 9.309362 8.103394 7.029983 28 C 10.034264 10.932897 10.671178 9.445593 8.398018 29 C 10.788944 11.788671 11.654785 10.483803 9.353173 30 C 10.266042 11.368132 11.397361 10.318678 9.096446 31 C 8.907991 10.035889 10.125862 9.096981 7.840820 32 H 7.634777 8.049579 7.779556 7.048298 6.579370 33 H 8.967375 9.908486 9.952159 9.052387 8.017977 34 H 5.060566 5.945247 5.793912 4.688338 3.508883 35 H 6.794835 8.062275 8.387519 7.527573 6.153755 36 H 2.941342 4.260952 5.276475 5.281989 4.283017 37 H 1.085935 2.137101 3.392400 3.874568 3.402944 38 H 2.151572 1.085309 2.155610 3.407135 3.875538 39 H 3.874256 3.407456 2.155030 1.085331 2.151529 40 H 3.395971 3.875039 3.398675 2.147678 1.084782 41 H 8.201737 8.985281 8.615188 7.358456 6.388417 42 H 11.868131 12.855711 12.693163 11.502929 10.395302 43 H 10.993639 12.148582 12.261534 11.228709 9.973108 44 H 7.021688 8.176093 8.501532 7.742551 6.515557 45 H 5.322276 6.427445 6.749253 6.054181 4.868922 46 H 6.428712 7.406585 7.269116 6.098822 4.871803 47 H 6.816186 7.962550 8.092141 7.104289 5.793739 48 H 7.825605 8.918325 8.900300 7.774206 6.497367 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572182 5.487653 6.306543 7.116455 7.182466 33 H 2.989090 3.376481 3.750522 3.806807 3.456156 34 H 3.193795 3.607877 4.995332 5.875798 5.633272 35 H 2.757335 4.045297 5.007642 5.056858 4.096143 36 H 7.272044 8.299609 9.595192 10.015059 9.187246 37 H 8.269856 9.082508 10.454638 11.094054 10.446450 38 H 9.986366 10.563811 11.949482 12.775980 12.311297 39 H 8.112658 8.152361 9.440603 10.572217 10.548957 40 H 5.868839 6.112057 7.458850 8.461308 8.293185 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711098 3.937579 4.861549 4.910473 3.989947 45 H 3.451615 4.469023 5.685037 6.099204 5.399182 46 H 3.329278 3.690806 4.799188 5.505163 5.269613 47 H 4.014987 4.757481 5.695062 6.020040 5.451420 48 H 2.668027 3.212645 3.980813 4.301881 3.906053 31 32 33 34 35 31 C 0.000000 32 H 6.463435 0.000000 33 H 3.022450 4.157388 0.000000 34 H 4.431298 4.801038 4.800512 0.000000 35 H 2.815111 7.094980 4.787360 3.515823 0.000000 36 H 7.816540 8.574642 8.517255 5.222952 5.213515 37 H 9.066071 8.094592 9.154223 5.585596 6.807098 38 H 10.965214 8.789156 10.748835 6.965289 8.935834 39 H 9.404249 7.111361 9.320005 4.985290 8.067400 40 H 7.094507 6.257293 7.433573 2.744416 5.604926 41 H 3.370408 5.086453 3.913889 3.164215 4.529109 42 H 3.392303 7.889649 4.568993 6.930108 6.067503 43 H 2.136292 7.998907 4.032688 6.554426 4.565099 44 H 2.767169 5.160356 2.733629 3.624665 2.602205 45 H 4.082682 4.580641 3.813289 2.537750 3.037194 46 H 4.264709 7.234401 6.100021 2.667111 3.062575 47 H 4.444990 8.479294 6.765027 3.925897 2.525917 48 H 3.092717 7.761782 5.617939 3.760503 2.483228 36 37 38 39 40 36 H 0.000000 37 H 2.331661 0.000000 38 H 4.731511 2.467825 0.000000 39 H 6.295811 4.959804 4.299593 0.000000 40 H 4.746274 4.296699 4.960295 2.483349 0.000000 41 H 8.201563 8.748202 10.022491 7.305526 5.429097 42 H 11.083532 12.178620 13.847113 11.549951 9.484188 43 H 9.693878 11.089911 13.060496 11.511516 9.210644 44 H 5.999009 7.017811 8.976352 8.270385 6.089526 45 H 4.751572 5.402021 7.237578 6.646316 4.582607 46 H 5.825662 6.874985 8.439951 6.317867 3.972500 47 H 5.437455 7.020444 8.906550 7.508365 5.106339 48 H 6.734359 8.116852 9.916857 8.030267 5.641283 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423634 5.905268 4.471891 0.000000 45 H 4.544676 7.154014 6.047135 1.775764 0.000000 46 H 3.529015 6.471926 6.104931 4.763969 4.384900 47 H 4.924772 6.946661 6.033107 4.946500 4.831987 48 H 3.566131 5.209556 4.607715 4.432807 4.734085 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343005 0.0740115 0.0660866 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0342930271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9799268862 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000534 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245590 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002268 -0.000012709 0.000003682 2 9 -0.000000874 -0.000001337 0.000000474 3 9 -0.000000649 0.000001401 0.000001840 4 8 -0.000003729 -0.000008335 0.000000151 5 7 -0.000004744 0.000004029 0.000003146 6 7 0.000000706 -0.000002812 -0.000000506 7 7 -0.000002760 -0.000000279 0.000000641 8 7 0.000002031 -0.000001046 -0.000000458 9 7 -0.009856301 0.005786795 -0.008822708 10 6 -0.000000338 0.000000517 0.000001292 11 6 0.000000031 0.000001427 -0.000000574 12 6 0.000000179 -0.000002245 0.000000046 13 6 0.000003287 -0.000002896 -0.000001228 14 6 -0.000000513 -0.000004579 -0.000004329 15 6 -0.000004704 -0.000001682 -0.000000162 16 6 0.000008716 0.000001210 0.000000831 17 6 -0.000006050 0.000007796 0.000002719 18 6 0.000010926 -0.000006799 0.000000062 19 6 0.009589975 -0.005630304 0.008586635 20 6 -0.000025681 0.000015099 -0.000023166 21 6 0.000018059 -0.000022180 0.000041221 22 6 -0.000128391 0.000060348 0.000057444 23 6 0.000314278 -0.000184694 0.000282968 24 6 0.000024198 0.000002406 -0.000151486 25 6 0.000044180 -0.000013249 0.000015353 26 6 0.000003490 0.000006610 0.000001942 27 6 -0.000001055 -0.000003720 -0.000000895 28 6 0.000002737 0.000000348 -0.000000658 29 6 0.000000088 0.000000171 0.000000174 30 6 0.000000559 -0.000000296 -0.000000260 31 6 0.000001183 0.000000387 -0.000000342 32 1 -0.000001299 0.000001251 0.000001309 33 1 -0.000001097 0.000001347 0.000001094 34 1 0.000004778 0.000008062 -0.000000709 35 1 0.000003232 0.000004799 0.000001407 36 1 -0.000001454 0.000000103 0.000000145 37 1 0.000002180 -0.000004401 0.000003564 38 1 0.000001768 -0.000001585 -0.000005238 39 1 -0.000003533 0.000002275 0.000004359 40 1 0.000004229 -0.000002799 0.000001938 41 1 0.000001268 0.000001484 0.000000350 42 1 0.000000924 0.000000657 0.000000356 43 1 0.000000462 -0.000000086 -0.000000166 44 1 -0.000001019 -0.000001360 -0.000001603 45 1 -0.000000501 0.000001912 0.000000879 46 1 0.000000835 -0.000000472 -0.000000079 47 1 0.000000736 -0.000000605 -0.000001838 48 1 0.000001924 0.000000037 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856301 RMS 0.001679409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438501 RMS 0.000895838 Search for a local minimum. Step number 153 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313853 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24385 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A29 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91561 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11210 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99053 0.00001 0.00000 0.00002 0.00002 1.99055 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07670 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10644 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09778 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.14002 -0.00000 0.00000 -0.00001 -0.00001 -3.14003 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10433 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D5 1.19072 -0.00000 0.00000 -0.00002 -0.00002 1.19071 D6 -0.92734 -0.00001 0.00000 -0.00002 -0.00002 -0.92736 D7 -3.03085 -0.00000 0.00000 -0.00001 -0.00001 -3.03086 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04820 -0.00000 0.00000 -0.00000 -0.00000 3.04819 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03836 0.00000 0.00000 0.00000 0.00000 -3.03836 D13 0.10614 0.00000 0.00000 0.00001 0.00001 0.10615 D14 -1.58790 0.00000 0.00000 0.00001 0.00001 -1.58789 D15 2.55509 0.00000 0.00000 0.00001 0.00001 2.55510 D16 0.50283 0.00000 0.00000 0.00001 0.00001 0.50284 D17 1.42455 0.00000 0.00000 0.00000 0.00000 1.42455 D18 -0.71565 0.00000 0.00000 0.00000 0.00000 -0.71564 D19 -2.76791 0.00000 0.00000 0.00000 0.00000 -2.76790 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13207 0.00000 0.00000 0.00001 0.00001 3.13207 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88146 -0.00000 0.00000 -0.00000 -0.00000 0.88146 D31 3.00790 0.00000 0.00000 0.00000 0.00000 3.00790 D32 -1.16131 -0.00000 0.00000 -0.00000 -0.00000 -1.16131 D33 3.01138 -0.00000 0.00000 -0.00000 -0.00000 3.01138 D34 -1.14537 0.00000 0.00000 0.00000 0.00000 -1.14536 D35 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 0.00000 0.00000 0.00001 0.00001 0.95378 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04915 0.00000 0.00000 0.00001 0.00001 -0.04915 D49 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02700 0.00000 0.00000 0.00001 0.00001 2.02701 D51 -1.06777 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15174 0.00000 0.00000 0.00001 0.00001 -2.15173 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99805 0.00000 0.00000 0.00000 0.00000 0.99806 D55 3.09730 0.00000 0.00000 0.00001 0.00001 3.09730 D56 -1.08694 0.00000 0.00000 0.00001 0.00001 -1.08693 D57 -1.12086 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10016 0.00000 0.00000 0.00000 0.00000 -1.10015 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33574 0.00001 0.00000 0.00003 0.00003 2.33577 D64 -0.80321 0.00001 0.00000 0.00002 0.00002 -0.80319 D65 -1.81576 0.00001 0.00000 0.00003 0.00003 -1.81573 D66 1.32848 0.00001 0.00000 0.00002 0.00002 1.32850 D67 0.27318 0.00001 0.00000 0.00003 0.00003 0.27321 D68 -2.86576 0.00001 0.00000 0.00002 0.00002 -2.86574 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D71 3.09569 0.00000 0.00000 0.00000 0.00000 3.09569 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84627 0.00001 0.00000 0.00003 0.00003 2.84631 D74 -0.29478 0.00001 0.00000 0.00003 0.00003 -0.29475 D75 -0.31016 0.00001 0.00000 0.00003 0.00003 -0.31013 D76 2.83197 0.00001 0.00000 0.00003 0.00003 2.83200 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03711 0.00000 0.00000 0.00000 0.00000 -0.03711 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01365 D80 3.10395 0.00000 0.00000 0.00000 0.00000 3.10395 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01082 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.09789 -0.00000 0.00000 -0.00000 -0.00000 -3.09790 D102 0.02893 -0.00000 0.00000 -0.00000 -0.00000 0.02893 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09501 0.00000 0.00000 0.00000 0.00000 3.09501 D107 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014439 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033023 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997303 7.962660 6.677342 2 9 0 -2.063818 10.763501 2.812419 3 9 0 2.429008 9.544002 0.020023 4 8 0 1.047644 8.399787 4.456780 5 7 0 1.088346 11.116774 5.117628 6 7 0 2.050963 10.815876 6.013060 7 7 0 2.794660 12.357336 4.529159 8 7 0 -0.522101 7.364561 6.469145 9 7 0 3.798817 4.341272 11.941926 10 6 0 3.047863 11.587841 5.618944 11 6 0 1.552947 12.026200 4.237576 12 6 0 -0.156498 10.396577 5.119211 13 6 0 -0.093560 9.161941 4.176124 14 6 0 -1.385650 8.298698 4.350427 15 6 0 -1.353181 7.072465 3.431260 16 6 0 -1.511182 7.858010 5.780254 17 6 0 -2.202235 7.296235 8.044934 18 6 0 -0.884581 7.047360 7.757689 19 6 0 3.019066 4.799063 11.243869 20 6 0 0.116675 6.480495 8.667561 21 6 0 -0.084771 6.465876 10.054973 22 6 0 0.861777 5.913537 10.902959 23 6 0 2.040065 5.369342 10.372062 24 6 0 2.256681 5.389818 8.987668 25 6 0 1.301467 5.941273 8.147447 26 6 0 0.035916 9.647282 2.741407 27 6 0 1.180859 9.352739 2.001952 28 6 0 1.317965 9.841536 0.710154 29 6 0 0.344598 10.629849 0.111147 30 6 0 -0.802776 10.931354 0.838889 31 6 0 -0.936658 10.439417 2.127934 32 1 0 3.993058 11.600533 6.143610 33 1 0 0.957182 12.408557 3.420662 34 1 0 0.911158 8.008286 5.339086 35 1 0 -2.250380 8.920263 4.100506 36 1 0 -2.740392 7.101055 8.961681 37 1 0 -0.980274 6.910435 10.478870 38 1 0 0.704820 5.907231 11.976829 39 1 0 3.172005 4.971051 8.581788 40 1 0 1.461073 5.954765 7.074558 41 1 0 1.963783 8.753099 2.449535 42 1 0 0.489049 10.996516 -0.899394 43 1 0 -1.596088 11.542833 0.421660 44 1 0 -0.966718 11.065344 4.823207 45 1 0 -0.324957 10.071834 6.147753 46 1 0 -0.459724 6.479309 3.637176 47 1 0 -2.236341 6.447065 3.587308 48 1 0 -1.327615 7.382157 2.383195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863510 0.000000 3 F 8.733006 5.428641 0.000000 4 O 4.635037 4.239371 4.785626 0.000000 5 N 5.392001 3.921088 5.500597 2.796497 0.000000 6 N 5.836703 5.213278 6.138165 3.044034 1.348691 7 N 7.581207 5.393729 5.327369 4.326603 2.190159 8 N 2.554935 5.225067 7.419581 2.754161 4.301074 9 N 9.328319 12.608069 13.079623 8.948067 9.991252 10 C 7.127845 5.889432 5.992344 3.938932 2.076759 11 C 6.570357 4.087356 4.971574 3.668004 1.348110 12 C 4.052394 3.015592 5.780436 2.424034 1.438167 13 C 4.015730 2.882118 4.876731 1.400712 2.470770 14 C 2.850418 2.983393 5.903796 2.437714 3.827638 15 C 3.746016 3.809425 5.661271 2.928726 5.016107 16 C 1.739044 4.189908 7.179689 2.931330 4.220920 17 C 1.716555 6.278558 9.534152 4.965318 5.830399 18 C 2.543328 6.297301 8.779783 4.056914 5.236649 19 C 8.188908 11.510846 12.199891 7.931979 9.009550 20 C 3.981789 7.575050 9.461072 4.720282 5.919566 21 C 4.704423 8.651058 10.793247 6.030103 6.883635 22 C 6.078424 9.876137 11.579067 6.911527 7.784283 23 C 6.763973 10.153177 11.168875 6.720049 7.845242 24 C 6.289791 9.256181 9.884615 5.572309 7.010010 25 C 4.972589 7.939871 8.961364 4.441818 6.000920 26 C 5.246899 2.379048 3.625396 2.349967 2.985539 27 C 6.422509 3.629743 2.350001 2.636673 3.581594 28 C 7.599938 4.087297 1.341352 4.023546 4.593994 29 C 7.835632 3.621492 2.352049 4.934773 5.084792 30 C 6.907723 2.348026 3.611055 4.787695 4.681702 31 C 5.574738 1.357955 4.070966 3.677101 3.673925 32 H 7.898363 6.962988 6.646344 4.665365 3.118334 33 H 6.783061 3.493223 4.683620 4.141493 2.136726 34 H 4.131475 4.777629 5.740620 0.974866 3.121400 35 H 2.848681 2.256435 6.239877 3.357796 4.123869 36 H 2.454907 7.189206 10.613385 6.027442 6.749961 37 H 4.430259 8.648390 11.311338 6.526576 7.121474 38 H 6.783440 10.734763 12.616028 7.929786 8.621779 39 H 7.115968 9.708344 9.734873 5.769301 7.356083 40 H 4.905765 7.329026 7.974083 3.605803 5.533068 41 H 6.565936 4.516080 2.597016 2.234541 3.670432 42 H 8.875014 4.510985 2.592019 5.978598 6.047989 43 H 7.342656 2.557706 4.511988 5.757625 5.425848 44 H 4.145810 2.310412 6.075855 3.361118 2.076685 45 H 3.445361 3.824459 6.738843 2.745754 2.037273 46 H 4.228741 4.648402 5.551659 2.575296 5.108263 47 H 3.524827 4.388831 6.639430 3.918375 5.933094 48 H 4.643764 3.487079 4.936636 3.313183 5.221241 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.329001 6.300178 0.000000 9 N 8.951366 10.964247 7.600127 0.000000 10 C 1.321009 1.357890 5.594960 9.646594 0.000000 11 C 2.205730 1.317771 5.569255 11.111213 2.082093 12 C 2.418193 3.591945 3.339028 9.942870 3.454963 13 C 3.272432 4.321689 2.944854 9.934642 4.223181 14 C 4.572837 5.829192 2.471294 10.008534 5.664242 15 C 5.680406 6.807336 3.163030 10.316681 6.674112 16 C 4.635952 6.352122 1.302438 8.861700 5.892584 17 C 5.882693 7.933748 2.304480 7.741510 7.201863 18 C 5.085555 7.221916 1.375629 6.838491 6.376073 19 C 8.031229 10.112625 6.474538 1.142307 8.816355 20 C 5.439061 7.670413 2.454107 5.371769 6.631056 21 C 6.310383 8.575258 3.722507 4.812150 7.465003 22 C 7.025540 9.267357 4.866137 3.489652 8.055899 23 C 6.976085 9.140076 5.077239 2.571888 7.891610 24 C 6.191342 8.289392 4.238419 3.493604 7.098574 25 C 5.373929 7.515817 2.857945 4.816100 6.428604 26 C 4.016184 4.260413 4.406612 11.267773 4.595412 27 C 4.357388 4.244848 5.177715 11.435540 4.643707 28 C 5.441271 4.805692 6.533546 12.749911 5.489841 29 C 6.146451 5.339087 7.199820 13.836371 6.209769 30 C 5.910094 5.347249 6.670875 13.706979 6.173113 31 C 4.915466 4.833946 5.335983 12.487055 5.420557 32 H 2.098681 2.148339 6.199685 9.292743 1.081124 33 H 3.233189 2.146559 6.076464 12.073438 3.142764 34 H 3.104184 4.808096 1.935368 8.085979 4.178162 35 H 5.074718 6.119611 3.319278 10.910903 6.123153 36 H 6.741761 8.826808 3.347086 7.698020 8.050405 37 H 6.662157 8.906061 4.061287 5.619683 7.856391 38 H 7.840501 10.071697 5.827841 3.467890 8.842052 39 H 6.482059 8.433469 4.882476 3.475635 7.250915 40 H 5.010504 7.017865 2.507395 5.635572 6.030610 41 H 4.118417 4.243315 4.925943 10.627184 4.388183 42 H 7.089021 6.052839 8.277010 14.837329 7.027513 43 H 6.715147 6.067424 7.428558 14.617934 6.969941 44 H 3.253365 3.987941 4.074627 10.890345 4.125901 45 H 2.493338 4.192299 2.733402 9.133307 3.735482 46 H 5.545646 6.777747 2.967762 9.574719 6.505972 47 H 6.584205 7.818526 3.476406 10.519369 7.647086 48 H 6.031677 6.808136 4.164630 11.264839 6.877692 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304353 1.554895 0.000000 14 C 4.747880 2.550086 1.563671 0.000000 15 C 5.799588 3.915476 2.550956 1.532831 0.000000 16 C 5.398385 2.952367 2.506615 1.501456 2.481898 17 C 7.139323 4.728320 4.784877 3.914220 4.696482 18 C 6.566703 4.325382 4.233766 3.664198 4.351805 19 C 10.171979 8.884132 8.869959 8.897669 9.236978 20 C 7.241719 5.291608 5.235204 4.919399 5.470809 21 C 8.212274 6.310095 6.467589 6.131343 6.771291 22 C 9.070264 7.388252 7.530943 7.326362 7.878796 23 C 9.065482 7.595421 7.571381 7.521751 7.911351 24 C 8.191470 6.771707 6.550076 6.575117 6.836378 25 C 7.237173 5.580825 5.300020 5.214922 5.528939 26 C 3.193612 2.500483 1.520109 2.535443 3.005856 27 C 3.504834 3.549003 2.527364 3.635011 3.696475 28 C 4.155801 4.682082 3.803578 4.789726 4.712451 29 C 4.520766 5.038474 4.344051 5.138047 5.153697 30 C 4.277756 4.361745 3.843299 4.427361 4.681278 31 C 3.628582 3.091638 2.556921 3.118293 3.634353 32 H 3.125427 4.440463 5.149580 6.561106 7.512823 33 H 1.080963 2.858918 3.495039 4.821231 5.814789 34 H 4.215311 2.625293 1.921681 2.517362 3.105284 35 H 4.912325 2.757101 2.171635 1.093875 2.160374 36 H 8.062691 5.683445 5.844187 4.953114 5.701818 37 H 8.458251 6.446529 6.751307 6.296779 7.059329 38 H 9.902381 8.241543 8.490085 8.261428 8.866785 39 H 8.442077 7.246013 6.901981 7.053358 7.170856 40 H 6.702181 5.115624 4.593885 4.584620 4.737393 41 H 3.752209 3.784677 2.716785 3.877960 3.845850 42 H 5.346082 6.082784 5.428258 6.193008 6.127525 43 H 4.971045 5.045127 4.692786 5.099403 5.394524 44 H 2.759515 1.091478 2.191818 2.837844 4.246170 45 H 3.315848 1.091666 2.183751 2.738515 4.175260 46 H 5.931217 4.199210 2.760626 2.162462 1.092016 47 H 6.775567 4.719229 3.508385 2.175907 1.093365 48 H 5.770919 4.236038 2.811603 2.171040 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227113 1.371371 0.000000 19 C 7.728609 6.612945 5.696205 0.000000 20 C 3.589430 2.535831 1.466874 4.229474 0.000000 21 C 4.716557 3.035360 2.501067 3.718272 1.402037 22 C 5.971098 4.412293 3.772008 2.451972 2.423555 23 C 6.315816 5.208220 4.266644 1.429584 2.799895 24 C 5.529581 4.940152 3.758700 2.453705 2.423153 25 C 4.145900 3.757973 2.480756 3.720567 1.401789 26 C 3.850922 6.218049 5.724508 10.232120 6.719700 27 C 4.874101 7.224414 6.535237 10.465563 7.335708 28 C 6.135500 8.524632 7.894706 11.801671 8.721240 29 C 6.577674 8.974648 8.533154 12.848672 9.512167 30 C 5.862113 8.191438 7.934853 12.667876 9.052273 31 C 4.509233 6.818516 6.572892 11.426357 7.716820 32 H 6.665971 7.779695 6.864983 8.556945 6.900106 33 H 5.689286 7.582983 7.137529 11.106680 7.961050 34 H 2.466769 4.185910 3.161915 7.043356 3.747546 35 H 2.120460 4.265946 4.329915 9.786675 5.693278 36 H 3.493625 1.080803 2.212807 6.609002 2.938441 37 H 4.822526 2.750651 2.726304 4.586702 2.160784 38 H 6.863946 5.083316 4.650509 2.668521 3.409663 39 H 6.173764 5.880233 4.630992 2.672012 3.408932 40 H 3.759237 4.020074 2.676289 4.598494 2.149757 41 H 4.895943 7.126474 6.260928 9.699914 6.873164 42 H 7.646492 10.046695 9.613937 13.866083 10.585828 43 H 6.503819 8.747303 8.633240 13.560910 9.826276 44 H 3.391072 5.110010 4.976156 9.817212 6.080596 45 H 2.538347 3.850638 3.471674 8.059467 4.409330 46 H 2.756658 4.809578 4.181126 8.531530 5.063301 47 H 2.706591 4.537916 4.424894 9.431762 5.598819 48 H 3.435133 5.729540 5.403106 10.201841 6.510931 21 22 23 24 25 21 C 0.000000 22 C 1.385681 0.000000 23 C 2.412024 1.402271 0.000000 24 C 2.789165 2.426598 1.401388 0.000000 25 C 2.415682 2.790509 2.412787 1.386545 0.000000 26 C 7.976475 9.012981 8.974646 7.878678 6.675432 27 C 8.647945 9.547661 9.309373 8.103232 7.029919 28 C 10.034361 10.933003 10.671195 9.445434 8.397956 29 C 10.789009 11.788735 11.654781 10.483636 9.353100 30 C 10.266072 11.368145 11.397329 10.318503 9.096361 31 C 8.908013 10.035887 10.125818 9.096803 7.840730 32 H 7.634930 8.049736 7.779571 7.048166 6.579305 33 H 8.967453 9.908539 9.952143 9.052234 8.017905 34 H 5.060682 5.945342 5.793903 4.688172 3.508815 35 H 6.794819 8.062214 8.387454 7.527417 6.153677 36 H 2.941269 4.260796 5.276436 5.282021 4.283071 37 H 1.085931 2.137009 3.392466 3.874769 3.403109 38 H 2.151527 1.085299 2.155802 3.407503 3.875734 39 H 3.874450 3.407824 2.155227 1.085321 2.151486 40 H 3.396136 3.875243 3.398747 2.147591 1.084780 41 H 8.201869 8.985427 8.615222 7.358303 6.388367 42 H 11.868198 12.855782 12.693166 11.502764 10.395232 43 H 10.993648 12.148567 12.261488 11.228531 9.973018 44 H 7.021703 8.176056 8.501469 7.742392 6.515470 45 H 5.322311 6.427422 6.749189 6.054028 4.868837 46 H 6.428756 7.406623 7.269090 6.098657 4.871738 47 H 6.816179 7.962520 8.092096 7.104147 5.793685 48 H 7.825625 8.918332 8.900263 7.774037 6.497293 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572176 5.487656 6.306555 7.116467 7.182471 33 H 2.989107 3.376506 3.750549 3.806830 3.456174 34 H 3.193789 3.607873 4.995328 5.875792 5.633264 35 H 2.757327 4.045289 5.007626 5.056835 4.096119 36 H 7.272067 8.299645 9.595217 10.015064 9.187235 37 H 8.269904 9.082592 10.454715 11.094099 10.446461 38 H 9.986413 10.563916 11.949589 12.776044 12.311311 39 H 8.112474 8.152183 9.440430 10.572038 10.548772 40 H 5.868727 6.111962 7.458760 8.461207 8.293071 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711100 3.937585 4.861552 4.910470 3.989940 45 H 3.451618 4.469031 5.685043 6.099205 5.399178 46 H 3.329281 3.690809 4.799188 5.505161 5.269611 47 H 4.014983 4.757473 5.695045 6.020019 5.451400 48 H 2.668018 3.212628 3.980792 4.301861 3.906038 31 32 33 34 35 31 C 0.000000 32 H 6.463431 0.000000 33 H 3.022464 4.157390 0.000000 34 H 4.431289 4.801000 4.800505 0.000000 35 H 2.815091 7.094973 4.787362 3.515837 0.000000 36 H 7.816535 8.574740 8.517307 5.223034 5.213507 37 H 9.066077 8.094784 9.154309 5.585712 6.807064 38 H 10.965214 8.789349 10.748904 6.965390 8.935773 39 H 9.404062 7.111179 9.319826 4.985112 8.067244 40 H 7.094386 6.257181 7.433458 2.744307 5.604824 41 H 3.370409 5.086455 3.913913 3.164216 4.529108 42 H 3.392302 7.889666 4.569015 6.930102 6.067479 43 H 2.136292 7.998912 4.032701 6.554417 4.565071 44 H 2.767162 5.160355 2.733632 3.624659 2.602202 45 H 4.082676 4.580632 3.813289 2.537746 3.037201 46 H 4.264708 7.234391 6.100040 2.667131 3.062578 47 H 4.444977 8.479288 6.765039 3.925925 2.525922 48 H 3.092708 7.761763 5.617947 3.760509 2.483228 36 37 38 39 40 36 H 0.000000 37 H 2.331570 0.000000 38 H 4.731366 2.467760 0.000000 39 H 6.295846 4.959995 4.299970 0.000000 40 H 4.746317 4.296838 4.960488 2.483289 0.000000 41 H 8.201619 8.748320 10.022639 7.305355 5.429017 42 H 11.083533 12.178665 13.847184 11.549775 9.484092 43 H 9.693852 11.089897 13.060479 11.511330 9.210526 44 H 5.999039 7.017833 8.976329 8.270210 6.089398 45 H 4.751636 5.402080 7.237575 6.646146 4.582481 46 H 5.825665 6.875000 8.439980 6.317712 3.972431 47 H 5.437431 7.020402 8.906509 7.508239 5.106284 48 H 6.734347 8.116842 9.916855 8.030103 5.641197 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423645 5.905266 4.471881 0.000000 45 H 4.544690 7.154014 6.047127 1.775765 0.000000 46 H 3.529022 6.471924 6.104927 4.763972 4.384906 47 H 4.924770 6.946636 6.033084 4.946503 4.831999 48 H 3.566116 5.209534 4.607702 4.432806 4.734087 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344469 0.0740658 0.0661393 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9209054705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8665583887 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000542 0.000224 -0.000338 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156633 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003476 0.000003144 -0.000029382 2 9 0.000001993 0.000000565 -0.000004482 3 9 0.000007222 -0.000000261 -0.000003885 4 8 0.000000874 0.000002049 -0.000014004 5 7 0.000002394 0.000006391 0.000004067 6 7 -0.000000468 0.000002007 -0.000005369 7 7 0.000005752 0.000003820 0.000000957 8 7 -0.000005791 0.000011790 0.000003917 9 7 0.035479070 -0.020824240 0.031757640 10 6 -0.000003213 0.000000995 -0.000001032 11 6 -0.000003732 -0.000004121 0.000003669 12 6 -0.000006069 -0.000006042 0.000001908 13 6 -0.000001328 -0.000012189 0.000001144 14 6 0.000001072 -0.000008055 -0.000001698 15 6 -0.000002808 0.000003969 -0.000003332 16 6 -0.000023139 0.000009586 0.000000279 17 6 0.000029245 -0.000004646 -0.000004439 18 6 -0.000042343 0.000006194 -0.000007768 19 6 -0.034522796 0.020266991 -0.030903298 20 6 0.000093241 -0.000048146 0.000084030 21 6 -0.000080239 0.000050079 -0.000153006 22 6 0.000460737 -0.000214341 -0.000206679 23 6 -0.001132566 0.000664039 -0.001017557 24 6 -0.000087022 -0.000007999 0.000546449 25 6 -0.000143261 0.000080377 -0.000051914 26 6 0.000006619 0.000006890 0.000005079 27 6 -0.000002287 -0.000001614 -0.000002425 28 6 -0.000005957 0.000002367 0.000004223 29 6 0.000002005 -0.000000414 -0.000000613 30 6 -0.000000492 0.000000183 0.000000068 31 6 -0.000001465 0.000000561 0.000001461 32 1 -0.000001063 0.000001278 0.000001224 33 1 -0.000001243 0.000000675 0.000001304 34 1 -0.000004323 -0.000002739 0.000015846 35 1 0.000003731 0.000003327 0.000001285 36 1 0.000003194 -0.000001298 -0.000003837 37 1 -0.000013916 0.000006147 -0.000014358 38 1 -0.000011311 0.000002120 0.000018173 39 1 0.000014721 -0.000004022 -0.000013676 40 1 -0.000014891 0.000006247 -0.000006587 41 1 0.000000237 0.000001080 0.000002010 42 1 0.000000931 0.000000711 0.000000039 43 1 0.000000277 -0.000000036 -0.000000319 44 1 -0.000000290 -0.000000952 -0.000001185 45 1 -0.000001713 -0.000001096 -0.000001352 46 1 0.000000683 -0.000000605 0.000001129 47 1 0.000001012 0.000000833 0.000000084 48 1 0.000002190 -0.000001598 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035479070 RMS 0.006044972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970892 RMS 0.003224531 Search for a local minimum. Step number 154 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313771 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86063 -0.00001 0.00000 -0.00001 -0.00001 1.86062 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96352 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 -0.00001 0.00000 -0.00001 -0.00001 1.91481 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91561 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11211 -0.00001 0.00000 -0.00001 -0.00001 2.11210 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99055 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07670 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08014 0.00003 0.00000 0.00003 0.00003 2.08017 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09778 0.00003 0.00000 0.00003 0.00003 2.09781 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D5 1.19071 -0.00000 0.00000 -0.00000 -0.00000 1.19071 D6 -0.92736 0.00000 0.00000 0.00000 0.00000 -0.92736 D7 -3.03086 -0.00000 0.00000 -0.00000 -0.00000 -3.03086 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04819 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03836 0.00000 0.00000 0.00000 0.00000 -3.03836 D13 0.10615 0.00000 0.00000 0.00000 0.00000 0.10615 D14 -1.58789 0.00000 0.00000 0.00000 0.00000 -1.58789 D15 2.55510 0.00000 0.00000 0.00000 0.00000 2.55510 D16 0.50284 0.00000 0.00000 0.00000 0.00000 0.50284 D17 1.42455 0.00000 0.00000 0.00000 0.00000 1.42455 D18 -0.71564 0.00000 0.00000 0.00000 0.00000 -0.71564 D19 -2.76790 0.00000 0.00000 0.00000 0.00000 -2.76790 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13207 0.00000 0.00000 0.00000 0.00000 3.13207 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88146 0.00000 0.00000 0.00000 0.00000 0.88146 D31 3.00790 0.00000 0.00000 0.00000 0.00000 3.00790 D32 -1.16131 0.00000 0.00000 0.00000 0.00000 -1.16130 D33 3.01138 0.00000 0.00000 0.00000 0.00000 3.01138 D34 -1.14536 -0.00000 0.00000 -0.00000 -0.00000 -1.14536 D35 0.96862 0.00000 0.00000 0.00000 0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 -0.00000 0.00000 -0.00000 -0.00000 0.95378 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04915 0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15173 0.00000 0.00000 0.00000 0.00000 -2.15173 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03668 D54 0.99806 -0.00000 0.00000 -0.00000 -0.00000 0.99806 D55 3.09730 -0.00000 0.00000 -0.00000 -0.00000 3.09730 D56 -1.08693 -0.00000 0.00000 -0.00000 -0.00000 -1.08694 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 -0.00000 0.00000 -0.00000 -0.00000 -1.10015 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.33577 0.00001 0.00000 0.00001 0.00001 2.33578 D64 -0.80319 0.00001 0.00000 0.00001 0.00001 -0.80318 D65 -1.81573 0.00001 0.00000 0.00001 0.00001 -1.81573 D66 1.32850 0.00001 0.00000 0.00001 0.00001 1.32850 D67 0.27321 0.00001 0.00000 0.00001 0.00001 0.27322 D68 -2.86574 0.00001 0.00000 0.00001 0.00001 -2.86574 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.09569 0.00000 0.00000 0.00000 0.00000 3.09569 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84631 0.00000 0.00000 0.00000 0.00000 2.84631 D74 -0.29475 0.00000 0.00000 0.00000 0.00000 -0.29475 D75 -0.31013 0.00001 0.00000 0.00000 0.00000 -0.31012 D76 2.83200 0.00001 0.00000 0.00000 0.00000 2.83201 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03711 0.00000 0.00000 0.00000 0.00000 -0.03710 D79 -0.01365 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10395 0.00000 0.00000 0.00000 0.00000 3.10396 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00332 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01953 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13726 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00402 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09790 -0.00000 0.00000 -0.00000 -0.00000 -3.09790 D102 0.02893 -0.00000 0.00000 -0.00000 -0.00000 0.02893 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12605 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09501 0.00000 0.00000 0.00000 0.00000 3.09501 D107 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13107 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.974751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997860 7.963110 6.676724 2 9 0 -2.063889 10.763901 2.811829 3 9 0 2.429102 9.544053 0.019844 4 8 0 1.047262 8.399957 4.456480 5 7 0 1.088103 11.116949 5.117319 6 7 0 2.050629 10.815993 6.012825 7 7 0 2.794547 12.357398 4.528979 8 7 0 -0.522683 7.364870 6.468713 9 7 0 3.816307 4.330478 11.958438 10 6 0 3.047612 11.587891 5.618786 11 6 0 1.552834 12.026341 4.237301 12 6 0 -0.156793 10.396834 5.118802 13 6 0 -0.093862 9.162191 4.175725 14 6 0 -1.386022 8.299039 4.349925 15 6 0 -1.353562 7.072802 3.430765 16 6 0 -1.511692 7.858372 5.779746 17 6 0 -2.202907 7.296641 8.044379 18 6 0 -0.885254 7.047689 7.757239 19 6 0 3.018560 4.798905 11.244162 20 6 0 0.115932 6.480762 8.667202 21 6 0 -0.085550 6.466133 10.054534 22 6 0 0.861017 5.913698 10.902560 23 6 0 2.039159 5.369512 10.371851 24 6 0 2.255815 5.389983 8.987668 25 6 0 1.300692 5.941491 8.147257 26 6 0 0.035770 9.647522 2.741018 27 6 0 1.180757 9.352893 2.001665 28 6 0 1.318016 9.841673 0.709877 29 6 0 0.344761 10.630055 0.110778 30 6 0 -0.802656 10.931648 0.838416 31 6 0 -0.936690 10.439727 2.127452 32 1 0 3.992766 11.600522 6.143526 33 1 0 0.957156 12.408733 3.420340 34 1 0 0.910667 8.008469 5.338783 35 1 0 -2.250692 8.920660 4.099931 36 1 0 -2.741138 7.101495 8.961088 37 1 0 -0.981051 6.910731 10.478405 38 1 0 0.703997 5.907397 11.976432 39 1 0 3.171160 4.971160 8.581867 40 1 0 1.460412 5.954951 7.074382 41 1 0 1.963596 8.753196 2.449322 42 1 0 0.489331 10.996706 -0.899752 43 1 0 -1.595885 11.543184 0.421113 44 1 0 -0.966942 11.065657 4.822729 45 1 0 -0.325362 10.072105 6.147330 46 1 0 -0.460162 6.479587 3.636754 47 1 0 -2.236777 6.447463 3.586747 48 1 0 -1.327892 7.382485 2.382698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863553 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635012 4.239383 4.785622 0.000000 5 N 5.391988 3.921094 5.500594 2.796502 0.000000 6 N 5.836690 5.213286 6.138151 3.044041 1.348689 7 N 7.581198 5.393722 5.327359 4.326615 2.190162 8 N 2.554929 5.225086 7.419554 2.754127 4.301046 9 N 9.355500 12.634321 13.100982 8.972605 10.014998 10 C 7.127832 5.889431 5.992326 3.938943 2.076759 11 C 6.570345 4.087347 4.971574 3.668010 1.348109 12 C 4.052381 3.015606 5.780438 2.424034 1.438171 13 C 4.015718 2.882133 4.876732 1.400711 2.470773 14 C 2.850415 2.983418 5.903798 2.437706 3.827637 15 C 3.746013 3.809443 5.661273 2.928719 5.016107 16 C 1.739033 4.189934 7.179682 2.931312 4.220908 17 C 1.716569 6.278598 9.534124 4.965272 5.830367 18 C 2.543346 6.297340 8.779754 4.056878 5.236621 19 C 8.189688 11.511590 12.200377 7.932605 9.010136 20 C 3.981841 7.575109 9.461041 4.720261 5.919545 21 C 4.704475 8.651093 10.793149 6.030021 6.883578 22 C 6.078545 9.876207 11.578941 6.911448 7.784240 23 C 6.764042 10.153244 11.168836 6.720050 7.845231 24 C 6.289876 9.256339 9.884746 5.572451 7.010085 25 C 4.972621 7.939952 8.961395 4.441859 6.000924 26 C 5.246898 2.379051 3.625401 2.349967 2.985537 27 C 6.422500 3.629743 2.350005 2.636669 3.581589 28 C 7.599938 4.087296 1.341356 4.023542 4.593990 29 C 7.835647 3.621490 2.352051 4.934772 5.084789 30 C 6.907748 2.348022 3.611058 4.787697 4.681700 31 C 5.574759 1.357953 4.070970 3.677105 3.673925 32 H 7.898349 6.962988 6.646322 4.665376 3.118334 33 H 6.783049 3.493203 4.683630 4.141496 2.136724 34 H 4.131432 4.777644 5.740625 0.974874 3.121407 35 H 2.848688 2.256466 6.239888 3.357791 4.123872 36 H 2.454914 7.189247 10.613355 6.027393 6.749927 37 H 4.430326 8.648459 11.311278 6.526517 7.121440 38 H 6.783554 10.734839 12.615913 7.929714 8.621740 39 H 7.116048 9.708497 9.735000 5.769437 7.356150 40 H 4.905815 7.329123 7.974115 3.605850 5.533076 41 H 6.565913 4.516080 2.597020 2.234531 3.670426 42 H 8.875032 4.510982 2.592020 5.978596 6.047986 43 H 7.342692 2.557701 4.511990 5.757629 5.425847 44 H 4.145808 2.310426 6.075862 3.361118 2.076686 45 H 3.445339 3.824477 6.738842 2.745751 2.037279 46 H 4.228731 4.648417 5.551652 2.575287 5.108261 47 H 3.524825 4.388852 6.639435 3.918365 5.933092 48 H 4.643767 3.487092 4.936645 3.313183 5.221246 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328975 6.300153 0.000000 9 N 8.973842 10.985095 7.627021 0.000000 10 C 1.321010 1.357889 5.594934 9.667063 0.000000 11 C 2.205726 1.317774 5.569226 11.133982 2.082090 12 C 2.418199 3.591951 3.339003 9.968290 3.454969 13 C 3.272437 4.321695 2.944833 9.960195 4.223186 14 C 4.572841 5.829194 2.471293 10.035097 5.664244 15 C 5.680409 6.807338 3.163035 10.342586 6.674114 16 C 4.635945 6.352114 1.302444 8.888748 5.892577 17 C 5.882655 7.933716 2.304459 7.768457 7.201825 18 C 5.085520 7.221885 1.375632 6.865711 6.376037 19 C 8.031757 10.113095 6.475298 1.168766 8.816804 20 C 5.439025 7.670379 2.454145 5.398956 6.631014 21 C 6.310306 8.575181 3.722489 4.838425 7.464916 22 C 7.025467 9.267273 4.866161 3.514997 8.055801 23 C 6.976059 9.140040 5.077299 2.599059 7.891568 24 C 6.191396 8.289452 4.238557 3.518971 7.098617 25 C 5.373916 7.515810 2.858008 4.842394 6.428586 26 C 4.016181 4.260408 4.406595 11.292663 4.595407 27 C 4.357379 4.244842 5.177688 11.458974 4.643697 28 C 5.441258 4.805680 6.533523 12.772817 5.489824 29 C 6.146440 5.339069 7.199808 13.860135 6.209750 30 C 5.910087 5.347231 6.670872 13.731902 6.173099 31 C 4.915464 4.833935 5.335982 12.512482 5.420549 32 H 2.098681 2.148337 6.199659 9.311169 1.081124 33 H 3.233185 2.146560 6.076435 12.096779 3.142762 34 H 3.104197 4.808115 1.935317 8.111115 4.178180 35 H 5.074723 6.119615 3.319281 10.937750 6.123157 36 H 6.741719 8.826773 3.347065 7.724165 8.050363 37 H 6.662099 8.906009 4.061277 5.644718 7.856325 38 H 7.840430 10.071618 5.827859 3.489049 8.841957 39 H 6.482101 8.433520 4.882595 3.496844 7.250947 40 H 5.010488 7.017857 2.507463 5.660668 6.030586 41 H 4.118406 4.243315 4.925904 10.649707 4.388175 42 H 7.089008 6.052819 8.276997 14.860700 7.027491 43 H 6.715141 6.067405 7.428562 14.643251 6.969925 44 H 3.253368 3.987943 4.074611 10.916064 4.125903 45 H 2.493350 4.192310 2.733376 9.159076 3.735494 46 H 5.545648 6.777748 2.967764 9.599858 6.505974 47 H 6.584206 7.818526 3.476418 10.545457 7.647087 48 H 6.031684 6.808141 4.164635 11.290364 6.877698 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304353 1.554895 0.000000 14 C 4.747877 2.550083 1.563667 0.000000 15 C 5.799585 3.915472 2.550953 1.532830 0.000000 16 C 5.398371 2.952353 2.506604 1.501455 2.481902 17 C 7.139292 4.728296 4.784854 3.914217 4.696480 18 C 6.566674 4.325365 4.233753 3.664210 4.351818 19 C 10.172526 8.884802 8.870639 8.898415 9.237707 20 C 7.241695 5.291610 5.235211 4.919439 5.470849 21 C 8.212211 6.310066 6.467549 6.131341 6.771279 22 C 9.070208 7.388254 7.530923 7.326395 7.878807 23 C 9.065461 7.595439 7.571405 7.521807 7.911411 24 C 8.191545 6.771806 6.550216 6.575275 6.836567 25 C 7.237177 5.580850 5.300071 5.214997 5.529035 26 C 3.193606 2.500482 1.520111 2.535445 3.005858 27 C 3.504830 3.549000 2.527362 3.635008 3.696473 28 C 4.155796 4.682082 3.803578 4.789728 4.712453 29 C 4.520757 5.038478 4.344055 5.138055 5.153704 30 C 4.277745 4.361751 3.843306 4.427374 4.681289 31 C 3.628572 3.091643 2.556928 3.118306 3.634363 32 H 3.125425 4.440469 5.149585 6.561109 7.512826 33 H 1.080963 2.858915 3.495036 4.821223 5.814782 34 H 4.215321 2.625291 1.921681 2.517351 3.105277 35 H 4.912324 2.757100 2.171634 1.093875 2.160371 36 H 8.062658 5.683419 5.844162 4.953108 5.701812 37 H 8.458215 6.446523 6.751292 6.296798 7.059338 38 H 9.902330 8.241547 8.490070 8.261461 8.866800 39 H 8.442144 7.246104 6.902115 7.053511 7.171043 40 H 6.702189 5.115659 4.593949 4.584714 4.737508 41 H 3.752209 3.784670 2.716778 3.877949 3.845841 42 H 5.346074 6.082789 5.428262 6.193017 6.127533 43 H 4.971032 5.045135 4.692793 5.099419 5.394538 44 H 2.759513 1.091478 2.191817 2.837842 4.246167 45 H 3.315851 1.091665 2.183749 2.738508 4.175254 46 H 5.931213 4.199205 2.760622 2.162460 1.092016 47 H 6.775562 4.719222 3.508380 2.175904 1.093365 48 H 5.770921 4.236040 2.811606 2.171044 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227131 1.371363 0.000000 19 C 7.729383 6.613699 5.696966 0.000000 20 C 3.589481 2.535860 1.466906 4.230202 0.000000 21 C 4.716569 3.035403 2.501059 3.718919 1.401963 22 C 5.971158 4.412410 3.772061 2.452437 2.423539 23 C 6.315884 5.208270 4.266692 1.430295 2.799912 24 C 5.529721 4.940177 3.758758 2.454163 2.423138 25 C 4.145968 3.757955 2.480756 3.721208 1.401718 26 C 3.850917 6.218035 5.724500 10.232770 6.719706 27 C 4.874091 7.224385 6.535212 10.466139 7.335691 28 C 6.135495 8.524612 7.894686 11.802225 8.721224 29 C 6.577677 8.974647 8.533150 12.849270 9.512170 30 C 5.862124 8.191451 7.934865 12.668535 9.052296 31 C 4.509243 6.818528 6.572905 11.427042 7.716848 32 H 6.665964 7.779653 6.864943 8.557310 6.900052 33 H 5.689270 7.582956 7.137504 11.107253 7.961033 34 H 2.466739 4.185845 3.161861 7.044005 3.747514 35 H 2.120460 4.265957 4.329935 9.787436 5.693327 36 H 3.493614 1.080801 2.212792 6.609725 2.938457 37 H 4.822551 2.750699 2.726293 4.587274 2.160718 38 H 6.864001 5.083418 4.650546 2.668740 3.409630 39 H 6.173895 5.880251 4.631034 2.672223 3.408900 40 H 3.759321 4.020067 2.676289 4.599058 2.149693 41 H 4.895922 7.126427 6.260886 9.700442 6.873125 42 H 7.646497 10.046696 9.613933 13.866664 10.585829 43 H 6.503835 8.747330 8.633262 13.561592 9.826312 44 H 3.391063 5.110002 4.976152 9.817903 6.080613 45 H 2.538328 3.850607 3.471654 8.060158 4.409335 46 H 2.756660 4.809562 4.181129 8.532224 5.063327 47 H 2.706594 4.537921 4.424917 9.432513 5.598872 48 H 3.435139 5.729541 5.403120 10.202552 6.510969 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411981 1.402073 0.000000 24 C 2.788959 2.426222 1.401186 0.000000 25 C 2.415497 2.790302 2.412740 1.386619 0.000000 26 C 7.976432 9.012949 8.974662 7.878825 6.675486 27 C 8.647867 9.547577 9.309360 8.103372 7.029960 28 C 10.034286 10.932915 10.671177 9.445573 8.397996 29 C 10.788962 11.788685 11.654781 10.483781 9.353151 30 C 10.266055 11.368141 11.397353 10.318653 9.096422 31 C 8.908003 10.035896 10.125852 9.096954 7.840795 32 H 7.634828 8.049610 7.779511 7.048187 6.579273 33 H 8.967400 9.908498 9.952129 9.052321 8.017916 34 H 5.060589 5.945262 5.793907 4.688310 3.508852 35 H 6.794839 8.062277 8.387517 7.527566 6.153748 36 H 2.941335 4.260950 5.276481 5.281999 4.283027 37 H 1.085935 2.137100 3.392400 3.874567 3.402944 38 H 2.151572 1.085309 2.155610 3.407134 3.875537 39 H 3.874255 3.407456 2.155030 1.085331 2.151529 40 H 3.395970 3.875039 3.398675 2.147677 1.084782 41 H 8.201763 8.985303 8.615190 7.358435 6.388395 42 H 11.868149 12.855726 12.693160 11.502907 10.395281 43 H 10.993651 12.148588 12.261523 11.228684 9.973085 44 H 7.021699 8.176091 8.501498 7.742491 6.515499 45 H 5.322291 6.427445 6.749216 6.054111 4.868853 46 H 6.428718 7.406597 7.269140 6.098856 4.871836 47 H 6.816186 7.962559 8.092171 7.104336 5.793785 48 H 7.825610 8.918335 8.900318 7.774230 6.497388 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572170 5.487645 6.306535 7.116445 7.182455 33 H 2.989099 3.376507 3.750551 3.806826 3.456161 34 H 3.193795 3.607877 4.995332 5.875798 5.633272 35 H 2.757333 4.045291 5.007635 5.056852 4.096140 36 H 7.272052 8.299615 9.595196 10.015063 9.187251 37 H 8.269892 9.082548 10.454677 11.094090 10.446482 38 H 9.986388 10.563840 11.949511 12.776005 12.311316 39 H 8.112617 8.152321 9.440565 10.572179 10.548917 40 H 5.868793 6.112010 7.458807 8.461268 8.293145 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711099 3.937585 4.861556 4.910478 3.989950 45 H 3.451615 4.469026 5.685041 6.099208 5.399184 46 H 3.329280 3.690802 4.799182 5.505161 5.269615 47 H 4.014985 4.757472 5.695050 6.020031 5.451416 48 H 2.668026 3.212633 3.980800 4.301872 3.906051 31 32 33 34 35 31 C 0.000000 32 H 6.463423 0.000000 33 H 3.022449 4.157388 0.000000 34 H 4.431297 4.801019 4.800511 0.000000 35 H 2.815109 7.094977 4.787357 3.515827 0.000000 36 H 7.816547 8.574693 8.517279 5.222966 5.213515 37 H 9.066102 8.094700 9.154286 5.585637 6.807108 38 H 10.965231 8.789224 10.748869 6.965314 8.935838 39 H 9.404208 7.111187 9.319907 4.985245 8.067389 40 H 7.094465 6.257138 7.433478 2.744350 5.604915 41 H 3.370408 5.086446 3.913917 3.164216 4.529103 42 H 3.392303 7.889640 4.569012 6.930108 6.067497 43 H 2.136292 7.998895 4.032686 6.554425 4.565097 44 H 2.767169 5.160358 2.733624 3.624656 2.602203 45 H 4.082682 4.580644 3.813287 2.537737 3.037196 46 H 4.264714 7.234393 6.100033 2.667125 3.062575 47 H 4.444990 8.479289 6.765030 3.925911 2.525916 48 H 3.092720 7.761769 5.617946 3.760511 2.483229 36 37 38 39 40 36 H 0.000000 37 H 2.331640 0.000000 38 H 4.731503 2.467824 0.000000 39 H 6.295824 4.959803 4.299593 0.000000 40 H 4.746288 4.296700 4.960294 2.483347 0.000000 41 H 8.201569 8.748245 10.022524 7.305485 5.429047 42 H 11.083535 12.178656 13.847139 11.549913 9.484150 43 H 9.693883 11.089939 13.060511 11.511477 9.210607 44 H 5.999030 7.017854 8.976367 8.270302 6.089442 45 H 4.751603 5.402076 7.237597 6.646222 4.582507 46 H 5.825646 6.874983 8.439958 6.317910 3.972547 47 H 5.437433 7.020428 8.906550 7.508427 5.106405 48 H 6.734347 8.116853 9.916864 8.030296 5.641311 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423640 5.905275 4.471893 0.000000 45 H 4.544680 7.154018 6.047137 1.775764 0.000000 46 H 3.529008 6.471923 6.104935 4.763969 4.384900 47 H 4.924761 6.946650 6.033104 4.946498 4.831989 48 H 3.566116 5.209546 4.607716 4.432808 4.734086 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343003 0.0740118 0.0660866 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0346666035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9803004716 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245590 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002239 -0.000012606 0.000003715 2 9 -0.000000864 -0.000001320 0.000000482 3 9 -0.000000648 0.000001404 0.000001841 4 8 -0.000003705 -0.000008269 0.000000197 5 7 -0.000004649 0.000003861 0.000003037 6 7 0.000000679 -0.000002767 -0.000000462 7 7 -0.000002765 -0.000000269 0.000000651 8 7 0.000002033 -0.000001047 -0.000000458 9 7 -0.009856350 0.005786622 -0.008822739 10 6 -0.000000341 0.000000525 0.000001297 11 6 0.000000001 0.000001486 -0.000000528 12 6 0.000000197 -0.000002145 0.000000060 13 6 0.000003288 -0.000002785 -0.000001201 14 6 -0.000000502 -0.000004484 -0.000004283 15 6 -0.000004659 -0.000001663 -0.000000181 16 6 0.000008699 0.000001103 0.000000795 17 6 -0.000006085 0.000007682 0.000002681 18 6 0.000010935 -0.000006729 0.000000092 19 6 0.009590018 -0.005630145 0.008586664 20 6 -0.000025677 0.000015083 -0.000023176 21 6 0.000018095 -0.000022104 0.000041231 22 6 -0.000128403 0.000060319 0.000057441 23 6 0.000314281 -0.000184682 0.000282969 24 6 0.000024202 0.000002413 -0.000151485 25 6 0.000044131 -0.000013352 0.000015343 26 6 0.000003358 0.000006332 0.000001833 27 6 -0.000000964 -0.000003542 -0.000000824 28 6 0.000002740 0.000000351 -0.000000657 29 6 0.000000098 0.000000188 0.000000182 30 6 0.000000565 -0.000000284 -0.000000255 31 6 0.000001156 0.000000342 -0.000000361 32 1 -0.000001298 0.000001248 0.000001307 33 1 -0.000001082 0.000001313 0.000001068 34 1 0.000004748 0.000007992 -0.000000743 35 1 0.000003188 0.000004748 0.000001438 36 1 -0.000001450 0.000000099 0.000000147 37 1 0.000002190 -0.000004380 0.000003562 38 1 0.000001776 -0.000001571 -0.000005237 39 1 -0.000003535 0.000002270 0.000004359 40 1 0.000004238 -0.000002777 0.000001939 41 1 0.000001257 0.000001463 0.000000341 42 1 0.000000922 0.000000653 0.000000354 43 1 0.000000459 -0.000000092 -0.000000168 44 1 -0.000001004 -0.000001338 -0.000001600 45 1 -0.000000527 0.000001893 0.000000870 46 1 0.000000842 -0.000000465 -0.000000089 47 1 0.000000743 -0.000000613 -0.000001829 48 1 0.000001911 0.000000038 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856350 RMS 0.001679407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438483 RMS 0.000895836 Search for a local minimum. Step number 155 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313851 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86063 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10058 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96352 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92143 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11210 0.00000 0.00000 0.00000 0.00000 2.11210 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09781 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D2 -3.14003 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D5 1.19071 -0.00000 0.00000 -0.00002 -0.00002 1.19069 D6 -0.92736 -0.00001 0.00000 -0.00002 -0.00002 -0.92738 D7 -3.03086 -0.00000 0.00000 -0.00001 -0.00001 -3.03088 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04819 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03836 0.00000 0.00000 0.00000 0.00000 -3.03835 D13 0.10615 0.00000 0.00000 0.00001 0.00001 0.10615 D14 -1.58789 0.00000 0.00000 0.00001 0.00001 -1.58788 D15 2.55510 0.00000 0.00000 0.00001 0.00001 2.55511 D16 0.50284 0.00000 0.00000 0.00001 0.00001 0.50285 D17 1.42455 0.00000 0.00000 0.00000 0.00000 1.42456 D18 -0.71564 0.00000 0.00000 0.00000 0.00000 -0.71564 D19 -2.76790 0.00000 0.00000 0.00000 0.00000 -2.76790 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13207 0.00000 0.00000 0.00001 0.00001 3.13208 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88146 -0.00000 0.00000 -0.00000 -0.00000 0.88146 D31 3.00790 0.00000 0.00000 0.00000 0.00000 3.00790 D32 -1.16130 -0.00000 0.00000 -0.00000 -0.00000 -1.16131 D33 3.01138 -0.00000 0.00000 -0.00000 -0.00000 3.01138 D34 -1.14536 0.00000 0.00000 0.00000 0.00000 -1.14536 D35 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 0.00000 0.00000 0.00001 0.00001 0.95379 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04914 0.00000 0.00000 0.00001 0.00001 -0.04914 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02701 0.00000 0.00000 0.00001 0.00001 2.02702 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15173 0.00000 0.00000 0.00001 0.00001 -2.15172 D53 1.03668 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99806 0.00000 0.00000 0.00000 0.00000 0.99806 D55 3.09730 0.00000 0.00000 0.00001 0.00001 3.09731 D56 -1.08694 0.00000 0.00000 0.00001 0.00001 -1.08693 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 0.00000 0.00000 0.00000 0.00000 -1.10015 D62 0.99879 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33578 0.00001 0.00000 0.00003 0.00003 2.33580 D64 -0.80318 0.00001 0.00000 0.00002 0.00002 -0.80316 D65 -1.81573 0.00001 0.00000 0.00003 0.00003 -1.81570 D66 1.32850 0.00001 0.00000 0.00002 0.00002 1.32852 D67 0.27322 0.00001 0.00000 0.00003 0.00003 0.27325 D68 -2.86574 0.00001 0.00000 0.00002 0.00002 -2.86572 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.09569 0.00000 0.00000 0.00000 0.00000 3.09569 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84631 0.00001 0.00000 0.00003 0.00003 2.84634 D74 -0.29475 0.00001 0.00000 0.00003 0.00003 -0.29472 D75 -0.31012 0.00001 0.00000 0.00003 0.00003 -0.31009 D76 2.83201 0.00001 0.00000 0.00003 0.00003 2.83204 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03710 0.00000 0.00000 0.00000 0.00000 -0.03710 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10396 0.00000 0.00000 0.00000 0.00000 3.10396 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13187 D82 0.00332 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13775 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D88 0.01953 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13726 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09790 -0.00000 0.00000 -0.00000 -0.00000 -3.09790 D102 0.02893 -0.00000 0.00000 -0.00000 -0.00000 0.02892 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12605 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09501 0.00000 0.00000 0.00000 0.00000 3.09501 D107 -3.13107 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033023 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997320 7.962622 6.677328 2 9 0 -2.063805 10.763531 2.812441 3 9 0 2.428981 9.543976 0.020003 4 8 0 1.047639 8.399770 4.456770 5 7 0 1.088369 11.116756 5.117630 6 7 0 2.050995 10.815837 6.013045 7 7 0 2.794688 12.357306 4.529152 8 7 0 -0.522105 7.364572 6.469148 9 7 0 3.798832 4.341334 11.941942 10 6 0 3.047898 11.587795 5.618925 11 6 0 1.552968 12.026187 4.237582 12 6 0 -0.156480 10.396568 5.119218 13 6 0 -0.093559 9.161937 4.176124 14 6 0 -1.385656 8.298705 4.350428 15 6 0 -1.353202 7.072476 3.431255 16 6 0 -1.511189 7.858009 5.780252 17 6 0 -2.202252 7.296200 8.044920 18 6 0 -0.884591 7.047351 7.757686 19 6 0 3.019076 4.799112 11.243882 20 6 0 0.116669 6.480498 8.667562 21 6 0 -0.084808 6.465824 10.054970 22 6 0 0.861745 5.913500 10.902958 23 6 0 2.040070 5.369375 10.372071 24 6 0 2.256716 5.389906 8.987683 25 6 0 1.301496 5.941345 8.147458 26 6 0 0.035914 9.647284 2.741409 27 6 0 1.180846 9.352726 2.001943 28 6 0 1.317948 9.841524 0.710145 29 6 0 0.344587 10.629853 0.111148 30 6 0 -0.802776 10.931372 0.838901 31 6 0 -0.936654 10.439434 2.127945 32 1 0 3.993100 11.600472 6.143578 33 1 0 0.957195 12.408560 3.420681 34 1 0 0.911159 8.008280 5.339081 35 1 0 -2.250381 8.920280 4.100512 36 1 0 -2.740415 7.101004 8.961661 37 1 0 -0.980341 6.910327 10.478862 38 1 0 0.704763 5.907151 11.976825 39 1 0 3.172067 4.971192 8.581810 40 1 0 1.461125 5.954877 7.074573 41 1 0 1.963765 8.753073 2.449518 42 1 0 0.489035 10.996520 -0.899393 43 1 0 -1.596083 11.542864 0.421681 44 1 0 -0.966697 11.065343 4.823224 45 1 0 -0.324935 10.071821 6.147759 46 1 0 -0.459752 6.479309 3.637165 47 1 0 -2.236369 6.447085 3.587301 48 1 0 -1.327635 7.382173 2.383191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863526 0.000000 3 F 8.733006 5.428642 0.000000 4 O 4.635048 4.239371 4.785626 0.000000 5 N 5.392038 3.921080 5.500607 2.796499 0.000000 6 N 5.836745 5.213270 6.138164 3.044026 1.348691 7 N 7.581244 5.393716 5.327382 4.326604 2.190159 8 N 2.554934 5.225061 7.419581 2.754160 4.301059 9 N 9.328321 12.608049 13.079625 8.948059 9.991205 10 C 7.127886 5.889420 5.992344 3.938927 2.076759 11 C 6.570391 4.087344 4.971593 3.668010 1.348110 12 C 4.052427 3.015588 5.780443 2.424034 1.438167 13 C 4.015744 2.882118 4.876731 1.400712 2.470770 14 C 2.850417 2.983397 5.903789 2.437714 3.827638 15 C 3.745994 3.809432 5.661259 2.928726 5.016107 16 C 1.739044 4.189910 7.179686 2.931333 4.220924 17 C 1.716555 6.278566 9.534155 4.965328 5.830426 18 C 2.543328 6.297300 8.779786 4.056920 5.236652 19 C 8.188910 11.510829 12.199894 7.931973 9.009507 20 C 3.981790 7.575043 9.461076 4.720284 5.919553 21 C 4.704423 8.651065 10.793271 6.030126 6.883664 22 C 6.078424 9.876138 11.579089 6.911544 7.784295 23 C 6.763975 10.153162 11.168879 6.720044 7.845207 24 C 6.289793 9.256152 9.884597 5.572281 7.009932 25 C 4.972592 7.939845 8.961345 4.441788 6.000847 26 C 5.246909 2.379048 3.625396 2.349967 2.985538 27 C 6.422513 3.629743 2.350001 2.636673 3.581600 28 C 7.599940 4.087297 1.341352 4.023546 4.594001 29 C 7.835635 3.621492 2.352049 4.934773 5.084796 30 C 6.907730 2.348026 3.611055 4.787695 4.681701 31 C 5.574748 1.357955 4.070966 3.677101 3.673921 32 H 7.898405 6.962977 6.646339 4.665356 3.118334 33 H 6.783089 3.493211 4.683653 4.141504 2.136726 34 H 4.131488 4.777628 5.740621 0.974866 3.121389 35 H 2.848685 2.256438 6.239870 3.357795 4.123868 36 H 2.454906 7.189214 10.613388 6.027453 6.749994 37 H 4.430259 8.648415 11.311380 6.526617 7.121545 38 H 6.783440 10.734772 12.616062 7.929814 8.621815 39 H 7.115971 9.708303 9.734837 5.769254 7.355970 40 H 4.905770 7.328988 7.974041 3.605741 5.532953 41 H 6.565939 4.516080 2.597016 2.234541 3.670441 42 H 8.875016 4.510985 2.592019 5.978598 6.047994 43 H 7.342664 2.557706 4.511988 5.757626 5.425845 44 H 4.145842 2.310408 6.075863 3.361119 2.076684 45 H 3.445403 3.824458 6.738848 2.745753 2.037274 46 H 4.228718 4.648409 5.551651 2.575297 5.108265 47 H 3.524793 4.388837 6.639415 3.918376 5.933095 48 H 4.643746 3.487088 4.936619 3.313180 5.221239 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328984 6.300166 0.000000 9 N 8.951309 10.964194 7.600128 0.000000 10 C 1.321009 1.357890 5.594946 9.646535 0.000000 11 C 2.205730 1.317771 5.569243 11.111166 2.082093 12 C 2.418193 3.591945 3.339010 9.942832 3.454963 13 C 3.272427 4.321688 2.944848 9.934629 4.223176 14 C 4.572835 5.829190 2.471295 10.008535 5.664239 15 C 5.680401 6.807334 3.163043 10.316704 6.674106 16 C 4.635956 6.352125 1.302437 8.861701 5.892589 17 C 5.882727 7.933778 2.304479 7.741513 7.201897 18 C 5.085560 7.221921 1.375629 6.838492 6.376081 19 C 8.031178 10.112579 6.474538 1.142307 8.816303 20 C 5.439048 7.670404 2.454107 5.371770 6.631046 21 C 6.310421 8.575296 3.722511 4.812150 7.465047 22 C 7.025559 9.267378 4.866141 3.489652 8.055923 23 C 6.976043 9.140040 5.077239 2.571888 7.891569 24 C 6.191246 8.289305 4.238416 3.493604 7.098474 25 C 5.373839 7.515738 2.857941 4.816101 6.428515 26 C 4.016176 4.260408 4.406609 11.267762 4.595403 27 C 4.357384 4.244853 5.177714 11.435536 4.643703 28 C 5.441267 4.805698 6.533545 12.749907 5.489837 29 C 6.146447 5.339087 7.199818 13.836364 6.209763 30 C 5.910087 5.347242 6.670871 13.706966 6.173104 31 C 4.915458 4.833936 5.335979 12.487040 5.420547 32 H 2.098681 2.148339 6.199671 9.292677 1.081124 33 H 3.233189 2.146559 6.076454 12.073397 3.142764 34 H 3.104164 4.808086 1.935370 8.085971 4.178146 35 H 5.074717 6.119608 3.319277 10.910900 6.123150 36 H 6.741805 8.826846 3.347086 7.698026 8.050450 37 H 6.662246 8.906148 4.061296 5.619681 7.856488 38 H 7.840549 10.071749 5.827846 3.467890 8.842109 39 H 6.481915 8.433334 4.882470 3.475636 7.250762 40 H 5.010361 7.017739 2.507386 5.635572 6.030467 41 H 4.118413 4.243325 4.925943 10.627184 4.388182 42 H 7.089017 6.052841 8.277007 14.837323 7.027507 43 H 6.715140 6.067414 7.428554 14.617919 6.969930 44 H 3.253367 3.987940 4.074609 10.890304 4.125902 45 H 2.493341 4.192300 2.733380 9.133263 3.735485 46 H 5.545641 6.777748 2.967778 9.574747 6.505968 47 H 6.584202 7.818525 3.476424 10.519404 7.647083 48 H 6.031668 6.808130 4.164641 11.264860 6.877683 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304354 1.554895 0.000000 14 C 4.747880 2.550086 1.563670 0.000000 15 C 5.799590 3.915476 2.550956 1.532831 0.000000 16 C 5.398388 2.952369 2.506617 1.501456 2.481897 17 C 7.139347 4.728339 4.784887 3.914220 4.696472 18 C 6.566706 4.325380 4.233768 3.664200 4.351808 19 C 10.171938 8.884097 8.869946 8.897670 9.236999 20 C 7.241708 5.291593 5.235201 4.919401 5.470820 21 C 8.212304 6.310112 6.467606 6.131350 6.771296 22 C 9.070279 7.388256 7.530952 7.326368 7.878805 23 C 9.065449 7.595391 7.571371 7.521752 7.911370 24 C 8.191394 6.771647 6.550046 6.575113 6.836406 25 C 7.237104 5.580766 5.299989 5.214918 5.528966 26 C 3.193613 2.500484 1.520109 2.535442 3.005856 27 C 3.504846 3.549007 2.527364 3.635006 3.696467 28 C 4.155815 4.682087 3.803578 4.789721 4.712442 29 C 4.520773 5.038478 4.344051 5.138043 5.153691 30 C 4.277755 4.361747 3.843299 4.427359 4.681276 31 C 3.628577 3.091637 2.556921 3.118293 3.634355 32 H 3.125427 4.440463 5.149574 6.561102 7.512815 33 H 1.080963 2.858918 3.495045 4.821233 5.814795 34 H 4.215305 2.625283 1.921679 2.517367 3.105295 35 H 4.912322 2.757101 2.171634 1.093875 2.160374 36 H 8.062722 5.683469 5.844198 4.953113 5.701804 37 H 8.458324 6.446580 6.751343 6.296791 7.059326 38 H 9.902421 8.241564 8.490105 8.261436 8.866791 39 H 8.441963 7.245928 6.901936 7.053352 7.170891 40 H 6.702071 5.115533 4.593831 4.584611 4.737430 41 H 3.752226 3.784682 2.716785 3.877954 3.845840 42 H 5.346090 6.082789 5.428258 6.193003 6.127518 43 H 4.971039 5.045128 4.692786 5.099402 5.394524 44 H 2.759513 1.091478 2.191818 2.837842 4.246169 45 H 3.315847 1.091666 2.183752 2.738516 4.175261 46 H 5.931222 4.199211 2.760628 2.162462 1.092016 47 H 6.775567 4.719229 3.508385 2.175907 1.093365 48 H 5.770918 4.236039 2.811603 2.171040 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227113 1.371371 0.000000 19 C 7.728610 6.612948 5.696206 0.000000 20 C 3.589431 2.535832 1.466874 4.229475 0.000000 21 C 4.716561 3.035357 2.501067 3.718272 1.402037 22 C 5.971101 4.412292 3.772008 2.451972 2.423555 23 C 6.315816 5.208222 4.266645 1.429583 2.799896 24 C 5.529579 4.940157 3.758700 2.453705 2.423153 25 C 4.145897 3.757978 2.480756 3.720567 1.401789 26 C 3.850922 6.218056 5.724510 10.232111 6.719699 27 C 4.874100 7.224418 6.535240 10.465559 7.335710 28 C 6.135498 8.524636 7.894708 11.801669 8.721242 29 C 6.577672 8.974652 8.533156 12.848666 9.512167 30 C 5.862113 8.191442 7.934854 12.667866 9.052270 31 C 4.509234 6.818522 6.572892 11.426344 7.716816 32 H 6.665975 7.779733 6.864993 8.556887 6.900097 33 H 5.689289 7.583002 7.137531 11.106643 7.961040 34 H 2.466776 4.185923 3.161923 7.043348 3.747549 35 H 2.120460 4.265947 4.329915 9.786672 5.693277 36 H 3.493624 1.080803 2.212807 6.609008 2.938443 37 H 4.822534 2.750643 2.726306 4.586701 2.160784 38 H 6.863949 5.083313 4.650509 2.668521 3.409663 39 H 6.173761 5.880240 4.630993 2.672012 3.408932 40 H 3.759233 4.020081 2.676291 4.598493 2.149757 41 H 4.895941 7.126479 6.260932 9.699914 6.873168 42 H 7.646490 10.046698 9.613938 13.866078 10.585828 43 H 6.503818 8.747307 8.633240 13.560897 9.826272 44 H 3.391072 5.110026 4.976150 9.817174 6.080578 45 H 2.538350 3.850664 3.471671 8.059426 4.409310 46 H 2.756657 4.809565 4.181130 8.531556 5.063315 47 H 2.706590 4.537899 4.424900 9.431795 5.598836 48 H 3.435133 5.729531 5.403109 10.201860 6.510941 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412024 1.402271 0.000000 24 C 2.789164 2.426597 1.401388 0.000000 25 C 2.415682 2.790508 2.412787 1.386545 0.000000 26 C 7.976492 9.012992 8.974639 7.878653 6.675407 27 C 8.647966 9.547679 9.309371 8.103209 7.029896 28 C 10.034382 10.933021 10.671194 9.445413 8.397934 29 C 10.789027 11.788749 11.654777 10.483614 9.353078 30 C 10.266086 11.368154 11.397321 10.318478 9.096337 31 C 8.908026 10.035894 10.125808 9.096777 7.840705 32 H 7.634980 8.049766 7.779527 7.048056 6.579209 33 H 8.967478 9.908551 9.952113 9.052169 8.017845 34 H 5.060704 5.945358 5.793898 4.688145 3.508785 35 H 6.794823 8.062216 8.387451 7.527410 6.153670 36 H 2.941263 4.260794 5.276442 5.282031 4.283081 37 H 1.085931 2.137008 3.392465 3.874769 3.403109 38 H 2.151527 1.085299 2.155802 3.407502 3.875733 39 H 3.874450 3.407824 2.155227 1.085321 2.151486 40 H 3.396136 3.875242 3.398747 2.147590 1.084780 41 H 8.201894 8.985448 8.615224 7.358282 6.388345 42 H 11.868216 12.855796 12.693162 11.502743 10.395211 43 H 10.993659 12.148573 12.261478 11.228506 9.972995 44 H 7.021714 8.176054 8.501436 7.742332 6.515412 45 H 5.322327 6.427422 6.749152 6.053959 4.868769 46 H 6.428762 7.406635 7.269114 6.098691 4.871770 47 H 6.816180 7.962529 8.092126 7.104194 5.793730 48 H 7.825631 8.918342 8.900280 7.774060 6.497314 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387849 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572164 5.487648 6.306547 7.116457 7.182460 33 H 2.989116 3.376531 3.750576 3.806849 3.456179 34 H 3.193789 3.607874 4.995329 5.875792 5.633264 35 H 2.757325 4.045284 5.007620 5.056830 4.096115 36 H 7.272075 8.299651 9.595222 10.015068 9.187241 37 H 8.269939 9.082631 10.454754 11.094134 10.446491 38 H 9.986434 10.563944 11.949618 12.776069 12.311330 39 H 8.112433 8.152144 9.440392 10.572001 10.548733 40 H 5.868681 6.111916 7.458718 8.461167 8.293031 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711102 3.937591 4.861559 4.910476 3.989943 45 H 3.451618 4.469034 5.685047 6.099208 5.399180 46 H 3.329284 3.690805 4.799183 5.505159 5.269613 47 H 4.014982 4.757464 5.695034 6.020010 5.451396 48 H 2.668017 3.212616 3.980779 4.301852 3.906037 31 32 33 34 35 31 C 0.000000 32 H 6.463419 0.000000 33 H 3.022464 4.157390 0.000000 34 H 4.431288 4.800981 4.800504 0.000000 35 H 2.815089 7.094970 4.787359 3.515840 0.000000 36 H 7.816542 8.574790 8.517331 5.223048 5.213508 37 H 9.066108 8.094890 9.154372 5.585752 6.807074 38 H 10.965230 8.789416 10.748937 6.965414 8.935778 39 H 9.404022 7.111007 9.319729 4.985068 8.067234 40 H 7.094345 6.257027 7.433364 2.744241 5.604814 41 H 3.370409 5.086449 3.913940 3.164217 4.529103 42 H 3.392302 7.889656 4.569034 6.930103 6.067473 43 H 2.136292 7.998900 4.032700 6.554416 4.565069 44 H 2.767163 5.160357 2.733627 3.624650 2.602201 45 H 4.082676 4.580635 3.813288 2.537734 3.037204 46 H 4.264712 7.234384 6.100051 2.667145 3.062578 47 H 4.444977 8.479282 6.765042 3.925938 2.525921 48 H 3.092711 7.761750 5.617953 3.760517 2.483229 36 37 38 39 40 36 H 0.000000 37 H 2.331549 0.000000 38 H 4.731359 2.467758 0.000000 39 H 6.295859 4.959994 4.299970 0.000000 40 H 4.746330 4.296839 4.960487 2.483288 0.000000 41 H 8.201625 8.748362 10.022672 7.305315 5.428968 42 H 11.083536 12.178700 13.847210 11.549738 9.484053 43 H 9.693857 11.089925 13.060495 11.511291 9.210489 44 H 5.999060 7.017876 8.976343 8.270128 6.089316 45 H 4.751667 5.402134 7.237594 6.646055 4.582382 46 H 5.825648 6.874998 8.439987 6.317755 3.972477 47 H 5.437409 7.020386 8.906509 7.508299 5.106349 48 H 6.734335 8.116843 9.916862 8.030132 5.641225 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423650 5.905272 4.471883 0.000000 45 H 4.544693 7.154018 6.047128 1.775765 0.000000 46 H 3.529015 6.471921 6.104930 4.763973 4.384906 47 H 4.924760 6.946625 6.033082 4.946502 4.832001 48 H 3.566102 5.209525 4.607704 4.432807 4.734088 46 47 48 46 H 0.000000 47 H 1.777608 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344467 0.0740661 0.0661392 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9212736136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8669265406 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000541 0.000224 -0.000338 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156633 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003447 0.000003245 -0.000029351 2 9 0.000002003 0.000000581 -0.000004475 3 9 0.000007223 -0.000000258 -0.000003883 4 8 0.000000899 0.000002116 -0.000013959 5 7 0.000002486 0.000006228 0.000003961 6 7 -0.000000494 0.000002050 -0.000005327 7 7 0.000005748 0.000003830 0.000000966 8 7 -0.000005789 0.000011788 0.000003918 9 7 0.035479295 -0.020823662 0.031757795 10 6 -0.000003216 0.000001003 -0.000001027 11 6 -0.000003760 -0.000004064 0.000003713 12 6 -0.000006052 -0.000005945 0.000001922 13 6 -0.000001328 -0.000012082 0.000001170 14 6 0.000001082 -0.000007963 -0.000001652 15 6 -0.000002764 0.000003986 -0.000003351 16 6 -0.000023157 0.000009482 0.000000245 17 6 0.000029212 -0.000004757 -0.000004475 18 6 -0.000042336 0.000006262 -0.000007740 19 6 -0.034523018 0.020266418 -0.030903448 20 6 0.000093246 -0.000048161 0.000084022 21 6 -0.000080203 0.000050156 -0.000152997 22 6 0.000460744 -0.000214335 -0.000206677 23 6 -0.001132573 0.000664029 -0.001017564 24 6 -0.000087033 -0.000008019 0.000546448 25 6 -0.000143312 0.000080270 -0.000051925 26 6 0.000006490 0.000006621 0.000004973 27 6 -0.000002199 -0.000001442 -0.000002357 28 6 -0.000005955 0.000002370 0.000004224 29 6 0.000002014 -0.000000397 -0.000000606 30 6 -0.000000487 0.000000194 0.000000073 31 6 -0.000001490 0.000000518 0.000001443 32 1 -0.000001062 0.000001276 0.000001222 33 1 -0.000001229 0.000000643 0.000001278 34 1 -0.000004354 -0.000002808 0.000015812 35 1 0.000003687 0.000003276 0.000001313 36 1 0.000003197 -0.000001302 -0.000003836 37 1 -0.000013907 0.000006168 -0.000014360 38 1 -0.000011304 0.000002132 0.000018174 39 1 0.000014720 -0.000004026 -0.000013675 40 1 -0.000014883 0.000006268 -0.000006587 41 1 0.000000226 0.000001060 0.000002001 42 1 0.000000929 0.000000707 0.000000037 43 1 0.000000274 -0.000000042 -0.000000321 44 1 -0.000000274 -0.000000929 -0.000001181 45 1 -0.000001738 -0.000001115 -0.000001361 46 1 0.000000691 -0.000000597 0.000001119 47 1 0.000001019 0.000000826 0.000000093 48 1 0.000002177 -0.000001598 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035479295 RMS 0.006044974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970908 RMS 0.003224532 Search for a local minimum. Step number 156 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313771 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84225 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86063 -0.00001 0.00000 -0.00001 -0.00001 1.86062 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10058 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91930 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91482 -0.00001 0.00000 -0.00001 -0.00001 1.91481 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14723 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11210 -0.00001 0.00000 -0.00001 -0.00001 2.11210 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08014 0.00003 0.00000 0.00003 0.00003 2.08017 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D5 1.19069 -0.00000 0.00000 -0.00000 -0.00000 1.19069 D6 -0.92738 0.00000 0.00000 0.00000 0.00000 -0.92738 D7 -3.03088 -0.00000 0.00000 -0.00000 -0.00000 -3.03088 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04819 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D13 0.10615 0.00000 0.00000 0.00000 0.00000 0.10615 D14 -1.58788 0.00000 0.00000 0.00000 0.00000 -1.58788 D15 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 D16 0.50285 0.00000 0.00000 0.00000 0.00000 0.50285 D17 1.42456 0.00000 0.00000 0.00000 0.00000 1.42456 D18 -0.71564 0.00000 0.00000 0.00000 0.00000 -0.71564 D19 -2.76790 0.00000 0.00000 0.00000 0.00000 -2.76790 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13208 0.00000 0.00000 0.00000 0.00000 3.13208 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88146 0.00000 0.00000 0.00000 0.00000 0.88146 D31 3.00790 0.00000 0.00000 0.00000 0.00000 3.00790 D32 -1.16131 0.00000 0.00000 0.00000 0.00000 -1.16130 D33 3.01138 0.00000 0.00000 0.00000 0.00000 3.01139 D34 -1.14536 -0.00000 0.00000 -0.00000 -0.00000 -1.14536 D35 0.96862 0.00000 0.00000 0.00000 0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95379 -0.00000 0.00000 -0.00000 -0.00000 0.95378 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04914 0.00000 0.00000 0.00000 0.00000 -0.04914 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02702 0.00000 0.00000 0.00000 0.00000 2.02702 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15172 0.00000 0.00000 0.00000 0.00000 -2.15172 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99806 -0.00000 0.00000 -0.00000 -0.00000 0.99806 D55 3.09731 -0.00000 0.00000 -0.00000 -0.00000 3.09730 D56 -1.08693 -0.00000 0.00000 -0.00000 -0.00000 -1.08693 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 -0.00000 0.00000 -0.00000 -0.00000 -1.10015 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33580 0.00001 0.00000 0.00001 0.00001 2.33581 D64 -0.80316 0.00001 0.00000 0.00001 0.00001 -0.80315 D65 -1.81570 0.00001 0.00000 0.00001 0.00001 -1.81569 D66 1.32852 0.00001 0.00000 0.00001 0.00001 1.32853 D67 0.27325 0.00001 0.00000 0.00001 0.00001 0.27325 D68 -2.86572 0.00001 0.00000 0.00001 0.00001 -2.86571 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.09569 0.00000 0.00000 0.00000 0.00000 3.09569 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84634 0.00000 0.00000 0.00000 0.00000 2.84634 D74 -0.29472 0.00000 0.00000 0.00000 0.00000 -0.29471 D75 -0.31009 0.00000 0.00000 0.00000 0.00000 -0.31009 D76 2.83204 0.00001 0.00000 0.00000 0.00000 2.83204 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03710 0.00000 0.00000 0.00000 0.00000 -0.03710 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10396 0.00000 0.00000 0.00000 0.00000 3.10396 D81 -3.13187 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13775 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11076 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09790 -0.00000 0.00000 -0.00000 -0.00000 -3.09790 D102 0.02892 -0.00000 0.00000 -0.00000 -0.00000 0.02892 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03502 D106 3.09501 0.00000 0.00000 0.00000 0.00000 3.09502 D107 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D108 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00986 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.974414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997877 7.963072 6.676710 2 9 0 -2.063875 10.763930 2.811851 3 9 0 2.429075 9.544027 0.019825 4 8 0 1.047258 8.399940 4.456470 5 7 0 1.088126 11.116931 5.117322 6 7 0 2.050661 10.815954 6.012811 7 7 0 2.794575 12.357368 4.528972 8 7 0 -0.522687 7.364880 6.468716 9 7 0 3.816322 4.330540 11.958454 10 6 0 3.047646 11.587845 5.618767 11 6 0 1.552855 12.026327 4.237307 12 6 0 -0.156776 10.396825 5.118810 13 6 0 -0.093861 9.162187 4.175725 14 6 0 -1.386028 8.299046 4.349926 15 6 0 -1.353584 7.072813 3.430759 16 6 0 -1.511698 7.858371 5.779744 17 6 0 -2.202925 7.296605 8.044365 18 6 0 -0.885264 7.047680 7.757236 19 6 0 3.018570 4.798953 11.244175 20 6 0 0.115926 6.480765 8.667203 21 6 0 -0.085587 6.466081 10.054530 22 6 0 0.860985 5.913661 10.902560 23 6 0 2.039163 5.369545 10.371860 24 6 0 2.255849 5.390070 8.987683 25 6 0 1.300721 5.941562 8.147268 26 6 0 0.035769 9.647525 2.741020 27 6 0 1.180744 9.352879 2.001656 28 6 0 1.317999 9.841661 0.709868 29 6 0 0.344751 10.630059 0.110779 30 6 0 -0.802656 10.931666 0.838428 31 6 0 -0.936686 10.439744 2.127463 32 1 0 3.992808 11.600461 6.143495 33 1 0 0.957170 12.408736 3.420359 34 1 0 0.910668 8.008462 5.338778 35 1 0 -2.250692 8.920677 4.099938 36 1 0 -2.741161 7.101444 8.961068 37 1 0 -0.981118 6.910623 10.478396 38 1 0 0.703940 5.907317 11.976428 39 1 0 3.171222 4.971301 8.581888 40 1 0 1.460465 5.955062 7.074397 41 1 0 1.963579 8.753171 2.449305 42 1 0 0.489317 10.996710 -0.899751 43 1 0 -1.595880 11.543214 0.421133 44 1 0 -0.966921 11.065656 4.822746 45 1 0 -0.325340 10.072092 6.147337 46 1 0 -0.460190 6.479587 3.636744 47 1 0 -2.236805 6.447484 3.586740 48 1 0 -1.327912 7.382501 2.382694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863569 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635022 4.239383 4.785622 0.000000 5 N 5.392025 3.921086 5.500604 2.796504 0.000000 6 N 5.836732 5.213278 6.138150 3.044033 1.348689 7 N 7.581235 5.393709 5.327372 4.326617 2.190162 8 N 2.554929 5.225080 7.419554 2.754126 4.301031 9 N 9.355502 12.634302 13.100984 8.972597 10.014951 10 C 7.127873 5.889420 5.992327 3.938937 2.076759 11 C 6.570379 4.087335 4.971593 3.668016 1.348109 12 C 4.052414 3.015602 5.780445 2.424034 1.438171 13 C 4.015732 2.882133 4.876732 1.400711 2.470773 14 C 2.850414 2.983422 5.903792 2.437706 3.827637 15 C 3.745992 3.809450 5.661261 2.928718 5.016107 16 C 1.739033 4.189936 7.179679 2.931315 4.220912 17 C 1.716569 6.278605 9.534127 4.965282 5.830393 18 C 2.543347 6.297339 8.779757 4.056884 5.236623 19 C 8.189690 11.511572 12.200380 7.932598 9.010093 20 C 3.981842 7.575103 9.461045 4.720263 5.919532 21 C 4.704475 8.651100 10.793173 6.030044 6.883606 22 C 6.078545 9.876208 11.578963 6.911465 7.784253 23 C 6.764044 10.153229 11.168839 6.720046 7.845196 24 C 6.289879 9.256311 9.884728 5.572423 7.010008 25 C 4.972624 7.939925 8.961376 4.441830 6.000851 26 C 5.246908 2.379051 3.625400 2.349967 2.985535 27 C 6.422504 3.629743 2.350005 2.636669 3.581596 28 C 7.599940 4.087296 1.341356 4.023542 4.593996 29 C 7.835650 3.621490 2.352051 4.934772 5.084793 30 C 6.907755 2.348022 3.611058 4.787697 4.681699 31 C 5.574769 1.357953 4.070970 3.677105 3.673921 32 H 7.898391 6.962977 6.646316 4.665367 3.118334 33 H 6.783077 3.493191 4.683663 4.141507 2.136724 34 H 4.131446 4.777643 5.740626 0.974874 3.121396 35 H 2.848692 2.256469 6.239880 3.357790 4.123871 36 H 2.454913 7.189255 10.613358 6.027405 6.749960 37 H 4.430326 8.648483 11.311320 6.526559 7.121511 38 H 6.783553 10.734848 12.615947 7.929742 8.621776 39 H 7.116051 9.708457 9.734965 5.769391 7.356037 40 H 4.905820 7.329085 7.974074 3.605788 5.532962 41 H 6.565916 4.516080 2.597020 2.234531 3.670435 42 H 8.875034 4.510982 2.592020 5.978596 6.047990 43 H 7.342700 2.557701 4.511990 5.757629 5.425844 44 H 4.145840 2.310421 6.075870 3.361118 2.076686 45 H 3.445381 3.824476 6.738847 2.745750 2.037279 46 H 4.228708 4.648425 5.551644 2.575287 5.108263 47 H 3.524791 4.388857 6.639420 3.918365 5.933092 48 H 4.643750 3.487101 4.936628 3.313180 5.221244 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328958 6.300141 0.000000 9 N 8.973785 10.985042 7.627021 0.000000 10 C 1.321010 1.357889 5.594920 9.667004 0.000000 11 C 2.205726 1.317774 5.569214 11.133936 2.082090 12 C 2.418199 3.591951 3.338986 9.968252 3.454969 13 C 3.272431 4.321693 2.944828 9.960182 4.223181 14 C 4.572838 5.829192 2.471295 10.035098 5.664241 15 C 5.680403 6.807336 3.163048 10.342609 6.674109 16 C 4.635949 6.352118 1.302444 8.888749 5.892581 17 C 5.882689 7.933746 2.304459 7.768460 7.201859 18 C 5.085526 7.221891 1.375632 6.865712 6.376044 19 C 8.031707 10.113049 6.475298 1.168766 8.816752 20 C 5.439013 7.670370 2.454145 5.398957 6.631004 21 C 6.310344 8.575220 3.722494 4.838425 7.464959 22 C 7.025486 9.267295 4.866164 3.514997 8.055825 23 C 6.976017 9.140004 5.077300 2.599059 7.891527 24 C 6.191299 8.289365 4.238553 3.518972 7.098518 25 C 5.373826 7.515732 2.858004 4.842394 6.428497 26 C 4.016172 4.260404 4.406592 11.292653 4.595398 27 C 4.357374 4.244847 5.177687 11.458970 4.643693 28 C 5.441254 4.805686 6.533521 12.772814 5.489821 29 C 6.146435 5.339069 7.199805 13.860128 6.209744 30 C 5.910080 5.347225 6.670869 13.731890 6.173090 31 C 4.915456 4.833926 5.335978 12.512467 5.420539 32 H 2.098681 2.148337 6.199645 9.311103 1.081124 33 H 3.233185 2.146560 6.076424 12.096738 3.142762 34 H 3.104177 4.808105 1.935320 8.111106 4.178164 35 H 5.074722 6.119611 3.319279 10.937746 6.123155 36 H 6.741762 8.826811 3.347065 7.724171 8.050407 37 H 6.662188 8.906096 4.061286 5.644717 7.856421 38 H 7.840478 10.071669 5.827864 3.489049 8.842014 39 H 6.481959 8.433385 4.882590 3.496845 7.250795 40 H 5.010346 7.017732 2.507454 5.660667 6.030443 41 H 4.118402 4.243326 4.925904 10.649706 4.388174 42 H 7.089004 6.052820 8.276995 14.860694 7.027486 43 H 6.715134 6.067395 7.428558 14.643236 6.969915 44 H 3.253370 3.987942 4.074593 10.916022 4.125904 45 H 2.493353 4.192310 2.733354 9.159032 3.735496 46 H 5.545642 6.777749 2.967779 9.599886 6.505969 47 H 6.584203 7.818525 3.476436 10.545492 7.647083 48 H 6.031675 6.808136 4.164646 11.290385 6.877688 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304355 1.554895 0.000000 14 C 4.747877 2.550083 1.563666 0.000000 15 C 5.799587 3.915472 2.550953 1.532830 0.000000 16 C 5.398375 2.952355 2.506606 1.501455 2.481901 17 C 7.139316 4.728315 4.784863 3.914217 4.696469 18 C 6.566677 4.325363 4.233755 3.664212 4.351822 19 C 10.172485 8.884767 8.870627 8.898416 9.237728 20 C 7.241684 5.291595 5.235208 4.919440 5.470861 21 C 8.212241 6.310083 6.467565 6.131347 6.771284 22 C 9.070223 7.388258 7.530933 7.326401 7.878817 23 C 9.065428 7.595409 7.571395 7.521809 7.911431 24 C 8.191470 6.771746 6.550187 6.575272 6.836595 25 C 7.237107 5.580790 5.300041 5.214994 5.529061 26 C 3.193607 2.500482 1.520111 2.535444 3.005858 27 C 3.504843 3.549004 2.527362 3.635004 3.696465 28 C 4.155810 4.682087 3.803578 4.789723 4.712444 29 C 4.520765 5.038481 4.344055 5.138052 5.153698 30 C 4.277744 4.361752 3.843306 4.427372 4.681288 31 C 3.628567 3.091643 2.556928 3.118306 3.634365 32 H 3.125425 4.440469 5.149578 6.561105 7.512818 33 H 1.080963 2.858915 3.495042 4.821226 5.814788 34 H 4.215315 2.625281 1.921679 2.517356 3.105288 35 H 4.912322 2.757100 2.171633 1.093875 2.160371 36 H 8.062689 5.683443 5.844173 4.953107 5.701798 37 H 8.458288 6.446574 6.751328 6.296811 7.059336 38 H 9.902370 8.241568 8.490090 8.261469 8.866805 39 H 8.442031 7.246020 6.902070 7.053505 7.171078 40 H 6.702079 5.115569 4.593896 4.584706 4.737545 41 H 3.752226 3.784675 2.716778 3.877944 3.845832 42 H 5.346082 6.082793 5.428262 6.193013 6.127526 43 H 4.971027 5.045135 4.692793 5.099419 5.394538 44 H 2.759510 1.091478 2.191817 2.837841 4.246167 45 H 3.315850 1.091665 2.183749 2.738510 4.175255 46 H 5.931218 4.199206 2.760623 2.162460 1.092016 47 H 6.775563 4.719222 3.508380 2.175904 1.093365 48 H 5.770921 4.236040 2.811605 2.171044 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227132 1.371363 0.000000 19 C 7.729384 6.613702 5.696967 0.000000 20 C 3.589481 2.535861 1.466906 4.230203 0.000000 21 C 4.716573 3.035400 2.501060 3.718919 1.401963 22 C 5.971161 4.412409 3.772061 2.452437 2.423539 23 C 6.315885 5.208273 4.266693 1.430295 2.799913 24 C 5.529720 4.940182 3.758759 2.454163 2.423138 25 C 4.145965 3.757960 2.480757 3.721209 1.401718 26 C 3.850918 6.218042 5.724502 10.232761 6.719705 27 C 4.874089 7.224390 6.535215 10.466136 7.335693 28 C 6.135493 8.524615 7.894688 11.802223 8.721226 29 C 6.577675 8.974650 8.533152 12.849264 9.512170 30 C 5.862123 8.191456 7.934865 12.668524 9.052294 31 C 4.509244 6.818534 6.572905 11.427029 7.716845 32 H 6.665969 7.779691 6.864952 8.557253 6.900043 33 H 5.689273 7.582975 7.137506 11.107216 7.961023 34 H 2.466746 4.185857 3.161869 7.043998 3.747517 35 H 2.120461 4.265958 4.329935 9.787433 5.693325 36 H 3.493614 1.080800 2.212793 6.609730 2.938459 37 H 4.822559 2.750691 2.726295 4.587273 2.160719 38 H 6.864005 5.083415 4.650546 2.668740 3.409630 39 H 6.173891 5.880257 4.631035 2.672223 3.408900 40 H 3.759317 4.020075 2.676290 4.599057 2.149693 41 H 4.895921 7.126432 6.260890 9.700442 6.873129 42 H 7.646495 10.046698 9.613934 13.866659 10.585829 43 H 6.503834 8.747334 8.633262 13.561579 9.826308 44 H 3.391062 5.110018 4.976147 9.817864 6.080595 45 H 2.538332 3.850632 3.471651 8.060117 4.409316 46 H 2.756658 4.809549 4.181133 8.532251 5.063341 47 H 2.706594 4.537904 4.424922 9.432546 5.598889 48 H 3.435138 5.729532 5.403123 10.202572 6.510979 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788959 2.426221 1.401186 0.000000 25 C 2.415496 2.790301 2.412740 1.386619 0.000000 26 C 7.976449 9.012960 8.974655 7.878799 6.675461 27 C 8.647889 9.547594 9.309358 8.103350 7.029937 28 C 10.034307 10.932933 10.671176 9.445552 8.397975 29 C 10.788980 11.788699 11.654777 10.483759 9.353129 30 C 10.266069 11.368149 11.397344 10.318629 9.096399 31 C 8.908016 10.035904 10.125842 9.096928 7.840770 32 H 7.634878 8.049640 7.779467 7.048077 6.579177 33 H 8.967425 9.908510 9.952099 9.052256 8.017857 34 H 5.060611 5.945278 5.793902 4.688283 3.508822 35 H 6.794843 8.062279 8.387515 7.527560 6.153742 36 H 2.941329 4.260947 5.276486 5.282009 4.283037 37 H 1.085935 2.137099 3.392399 3.874567 3.402944 38 H 2.151572 1.085309 2.155610 3.407134 3.875537 39 H 3.874255 3.407456 2.155030 1.085331 2.151529 40 H 3.395970 3.875038 3.398674 2.147677 1.084782 41 H 8.201787 8.985324 8.615191 7.358414 6.388373 42 H 11.868167 12.855740 12.693157 11.502886 10.395260 43 H 10.993662 12.148595 12.261513 11.228659 9.973061 44 H 7.021710 8.176089 8.501465 7.742431 6.515442 45 H 5.322307 6.427446 6.749179 6.054043 4.868785 46 H 6.428724 7.406609 7.269164 6.098890 4.871868 47 H 6.816186 7.962568 8.092201 7.104383 5.793830 48 H 7.825616 8.918345 8.900335 7.774253 6.497409 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572159 5.487636 6.306527 7.116435 7.182443 33 H 2.989108 3.376531 3.750578 3.806845 3.456166 34 H 3.193794 3.607878 4.995333 5.875798 5.633272 35 H 2.757330 4.045286 5.007629 5.056847 4.096137 36 H 7.272060 8.299621 9.595200 10.015067 9.187256 37 H 8.269926 9.082587 10.454715 11.094125 10.446512 38 H 9.986409 10.563868 11.949540 12.776029 12.311334 39 H 8.112576 8.152281 9.440527 10.572141 10.548879 40 H 5.868747 6.111964 7.458765 8.461228 8.293106 41 H 2.145092 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711101 3.937590 4.861562 4.910484 3.989953 45 H 3.451616 4.469029 5.685044 6.099211 5.399186 46 H 3.329283 3.690797 4.799177 5.505159 5.269617 47 H 4.014984 4.757463 5.695039 6.020022 5.451412 48 H 2.668024 3.212621 3.980787 4.301863 3.906050 31 32 33 34 35 31 C 0.000000 32 H 6.463411 0.000000 33 H 3.022449 4.157388 0.000000 34 H 4.431297 4.801001 4.800510 0.000000 35 H 2.815108 7.094974 4.787354 3.515830 0.000000 36 H 7.816554 8.574742 8.517303 5.222979 5.213516 37 H 9.066132 8.094806 9.154348 5.585676 6.807119 38 H 10.965247 8.789291 10.748902 6.965338 8.935843 39 H 9.404168 7.111015 9.319810 4.985200 8.067379 40 H 7.094424 6.256985 7.433384 2.744285 5.604905 41 H 3.370408 5.086440 3.913944 3.164217 4.529098 42 H 3.392303 7.889630 4.569032 6.930109 6.067491 43 H 2.136292 7.998883 4.032684 6.554425 4.565094 44 H 2.767169 5.160359 2.733620 3.624647 2.602202 45 H 4.082682 4.580647 3.813285 2.537725 3.037199 46 H 4.264718 7.234386 6.100044 2.667139 3.062575 47 H 4.444990 8.479283 6.765034 3.925924 2.525915 48 H 3.092723 7.761757 5.617952 3.760519 2.483230 36 37 38 39 40 36 H 0.000000 37 H 2.331619 0.000000 38 H 4.731496 2.467822 0.000000 39 H 6.295837 4.959803 4.299593 0.000000 40 H 4.746301 4.296701 4.960294 2.483346 0.000000 41 H 8.201575 8.748287 10.022557 7.305445 5.428997 42 H 11.083538 12.178691 13.847164 11.549877 9.484112 43 H 9.693888 11.089967 13.060526 11.511439 9.210570 44 H 5.999051 7.017897 8.976381 8.270221 6.089360 45 H 4.751633 5.402130 7.237615 6.646131 4.582409 46 H 5.825629 6.874981 8.439965 6.317953 3.972593 47 H 5.437411 7.020411 8.906550 7.508488 5.106470 48 H 6.734335 8.116855 9.916870 8.030324 5.641339 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423646 5.905281 4.471894 0.000000 45 H 4.544683 7.154022 6.047138 1.775764 0.000000 46 H 3.529001 6.471920 6.104938 4.763969 4.384900 47 H 4.924751 6.946640 6.033102 4.946497 4.831991 48 H 3.566102 5.209537 4.607717 4.432809 4.734087 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343001 0.0740121 0.0660865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0350329069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9806667837 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245591 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002209 -0.000012505 0.000003747 2 9 -0.000000855 -0.000001304 0.000000489 3 9 -0.000000647 0.000001407 0.000001843 4 8 -0.000003680 -0.000008201 0.000000242 5 7 -0.000004558 0.000003699 0.000002932 6 7 0.000000652 -0.000002724 -0.000000420 7 7 -0.000002769 -0.000000259 0.000000660 8 7 0.000002035 -0.000001049 -0.000000457 9 7 -0.009856398 0.005786452 -0.008822769 10 6 -0.000000343 0.000000533 0.000001303 11 6 -0.000000026 0.000001542 -0.000000485 12 6 0.000000215 -0.000002048 0.000000073 13 6 0.000003287 -0.000002679 -0.000001176 14 6 -0.000000492 -0.000004392 -0.000004236 15 6 -0.000004615 -0.000001646 -0.000000200 16 6 0.000008682 0.000001000 0.000000762 17 6 -0.000006119 0.000007572 0.000002645 18 6 0.000010945 -0.000006661 0.000000121 19 6 0.009590060 -0.005629989 0.008586692 20 6 -0.000025674 0.000015067 -0.000023186 21 6 0.000018130 -0.000022028 0.000041240 22 6 -0.000128415 0.000060291 0.000057438 23 6 0.000314285 -0.000184670 0.000282971 24 6 0.000024206 0.000002420 -0.000151485 25 6 0.000044084 -0.000013453 0.000015334 26 6 0.000003229 0.000006065 0.000001728 27 6 -0.000000876 -0.000003371 -0.000000756 28 6 0.000002742 0.000000354 -0.000000656 29 6 0.000000106 0.000000204 0.000000189 30 6 0.000000570 -0.000000273 -0.000000250 31 6 0.000001131 0.000000299 -0.000000378 32 1 -0.000001297 0.000001246 0.000001305 33 1 -0.000001068 0.000001281 0.000001043 34 1 0.000004717 0.000007923 -0.000000778 35 1 0.000003145 0.000004697 0.000001465 36 1 -0.000001447 0.000000094 0.000000148 37 1 0.000002200 -0.000004358 0.000003560 38 1 0.000001784 -0.000001557 -0.000005236 39 1 -0.000003538 0.000002265 0.000004359 40 1 0.000004246 -0.000002756 0.000001939 41 1 0.000001247 0.000001443 0.000000332 42 1 0.000000919 0.000000649 0.000000352 43 1 0.000000455 -0.000000098 -0.000000171 44 1 -0.000000989 -0.000001316 -0.000001596 45 1 -0.000000551 0.000001874 0.000000861 46 1 0.000000849 -0.000000457 -0.000000098 47 1 0.000000749 -0.000000620 -0.000001820 48 1 0.000001899 0.000000038 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856398 RMS 0.001679404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438466 RMS 0.000895835 Search for a local minimum. Step number 157 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313850 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84225 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06260 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91930 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14723 -0.00000 0.00000 -0.00001 -0.00001 2.14722 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11210 0.00000 0.00000 0.00000 0.00000 2.11210 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14004 -0.00000 0.00000 -0.00001 -0.00001 -3.14004 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D5 1.19069 -0.00000 0.00000 -0.00002 -0.00002 1.19067 D6 -0.92738 -0.00001 0.00000 -0.00002 -0.00002 -0.92740 D7 -3.03088 -0.00000 0.00000 -0.00001 -0.00001 -3.03089 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04819 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D13 0.10615 0.00000 0.00000 0.00001 0.00001 0.10616 D14 -1.58788 0.00000 0.00000 0.00001 0.00001 -1.58787 D15 2.55511 0.00000 0.00000 0.00001 0.00001 2.55512 D16 0.50285 0.00000 0.00000 0.00001 0.00001 0.50286 D17 1.42456 0.00000 0.00000 0.00000 0.00000 1.42456 D18 -0.71564 0.00000 0.00000 0.00000 0.00000 -0.71563 D19 -2.76790 0.00000 0.00000 0.00000 0.00000 -2.76789 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13208 0.00000 0.00000 0.00001 0.00001 3.13209 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D30 0.88146 -0.00000 0.00000 -0.00000 -0.00000 0.88146 D31 3.00790 0.00000 0.00000 0.00000 0.00000 3.00791 D32 -1.16130 -0.00000 0.00000 -0.00000 -0.00000 -1.16130 D33 3.01139 -0.00000 0.00000 -0.00000 -0.00000 3.01139 D34 -1.14536 0.00000 0.00000 0.00000 0.00000 -1.14536 D35 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17266 D37 0.95378 0.00000 0.00000 0.00001 0.00001 0.95379 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06776 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05254 D48 -0.04914 0.00000 0.00000 0.00001 0.00001 -0.04913 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02702 0.00000 0.00000 0.00001 0.00001 2.02703 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15172 0.00000 0.00000 0.00000 0.00000 -2.15171 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99806 0.00000 0.00000 0.00000 0.00000 0.99807 D55 3.09730 0.00000 0.00000 0.00001 0.00001 3.09731 D56 -1.08693 0.00000 0.00000 0.00001 0.00001 -1.08693 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07733 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 0.00000 0.00000 0.00000 0.00000 -1.10015 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33581 0.00001 0.00000 0.00003 0.00003 2.33584 D64 -0.80315 0.00001 0.00000 0.00002 0.00002 -0.80314 D65 -1.81569 0.00001 0.00000 0.00003 0.00003 -1.81566 D66 1.32853 0.00001 0.00000 0.00002 0.00002 1.32855 D67 0.27325 0.00001 0.00000 0.00003 0.00003 0.27328 D68 -2.86571 0.00001 0.00000 0.00002 0.00002 -2.86569 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.09569 0.00000 0.00000 0.00000 0.00000 3.09570 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84634 0.00001 0.00000 0.00003 0.00003 2.84638 D74 -0.29471 0.00001 0.00000 0.00003 0.00003 -0.29468 D75 -0.31009 0.00001 0.00000 0.00003 0.00003 -0.31005 D76 2.83204 0.00001 0.00000 0.00003 0.00003 2.83208 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12848 D78 -0.03710 0.00000 0.00000 0.00000 0.00000 -0.03710 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10396 0.00000 0.00000 0.00000 0.00000 3.10396 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09790 -0.00000 0.00000 -0.00000 -0.00000 -3.09790 D102 0.02892 -0.00000 0.00000 -0.00000 -0.00000 0.02892 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03502 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09502 0.00000 0.00000 0.00000 0.00000 3.09502 D107 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00986 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033024 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997337 7.962584 6.677313 2 9 0 -2.063792 10.763559 2.812462 3 9 0 2.428955 9.543950 0.019984 4 8 0 1.047635 8.399753 4.456760 5 7 0 1.088392 11.116737 5.117632 6 7 0 2.051027 10.815798 6.013031 7 7 0 2.794716 12.357276 4.529146 8 7 0 -0.522109 7.364582 6.469151 9 7 0 3.798846 4.341395 11.941958 10 6 0 3.047932 11.587751 5.618907 11 6 0 1.552989 12.026173 4.237588 12 6 0 -0.156463 10.396559 5.119226 13 6 0 -0.093558 9.161932 4.176124 14 6 0 -1.385661 8.298712 4.350428 15 6 0 -1.353224 7.072487 3.431249 16 6 0 -1.511195 7.858008 5.780251 17 6 0 -2.202269 7.296164 8.044907 18 6 0 -0.884601 7.047342 7.757683 19 6 0 3.019087 4.799160 11.243895 20 6 0 0.116662 6.480502 8.667563 21 6 0 -0.084845 6.465773 10.054966 22 6 0 0.861713 5.913463 10.902958 23 6 0 2.040074 5.369407 10.372080 24 6 0 2.256750 5.389991 8.987697 25 6 0 1.301525 5.941415 8.147469 26 6 0 0.035912 9.647286 2.741411 27 6 0 1.180833 9.352713 2.001934 28 6 0 1.317932 9.841513 0.710136 29 6 0 0.344577 10.629857 0.111149 30 6 0 -0.802776 10.931391 0.838913 31 6 0 -0.936650 10.439450 2.127957 32 1 0 3.993141 11.600411 6.143548 33 1 0 0.957209 12.408562 3.420700 34 1 0 0.911159 8.008273 5.339076 35 1 0 -2.250381 8.920297 4.100519 36 1 0 -2.740438 7.100954 8.961641 37 1 0 -0.980407 6.910221 10.478854 38 1 0 0.704707 5.907072 11.976821 39 1 0 3.172128 4.971331 8.581831 40 1 0 1.461178 5.954987 7.074588 41 1 0 1.963748 8.753048 2.449501 42 1 0 0.489022 10.996525 -0.899392 43 1 0 -1.596078 11.542894 0.421700 44 1 0 -0.966677 11.065342 4.823240 45 1 0 -0.324914 10.071808 6.147766 46 1 0 -0.459780 6.479309 3.637155 47 1 0 -2.236397 6.447106 3.587293 48 1 0 -1.327654 7.382189 2.383187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863542 0.000000 3 F 8.733006 5.428642 0.000000 4 O 4.635059 4.239371 4.785626 0.000000 5 N 5.392074 3.921072 5.500617 2.796500 0.000000 6 N 5.836786 5.213262 6.138162 3.044018 1.348691 7 N 7.581281 5.393704 5.327394 4.326606 2.190159 8 N 2.554934 5.225055 7.419581 2.754159 4.301045 9 N 9.328323 12.608030 13.079627 8.948052 9.991159 10 C 7.127926 5.889410 5.992344 3.938921 2.076759 11 C 6.570424 4.087332 4.971612 3.668015 1.348110 12 C 4.052460 3.015585 5.780449 2.424034 1.438167 13 C 4.015759 2.882118 4.876731 1.400712 2.470770 14 C 2.850416 2.983400 5.903783 2.437713 3.827638 15 C 3.745973 3.809438 5.661248 2.928725 5.016108 16 C 1.739044 4.189912 7.179683 2.931335 4.220928 17 C 1.716555 6.278573 9.534157 4.965338 5.830451 18 C 2.543328 6.297299 8.779788 4.056925 5.236654 19 C 8.188912 11.510811 12.199896 7.931967 9.009465 20 C 3.981790 7.575036 9.461080 4.720286 5.919540 21 C 4.704422 8.651073 10.793295 6.030149 6.883692 22 C 6.078424 9.876140 11.579110 6.911561 7.784307 23 C 6.763977 10.153148 11.168882 6.720040 7.845172 24 C 6.289796 9.256125 9.884579 5.572254 7.009856 25 C 4.972594 7.939819 8.961326 4.441759 6.000774 26 C 5.246918 2.379048 3.625395 2.349967 2.985536 27 C 6.422518 3.629743 2.350001 2.636673 3.581606 28 C 7.599942 4.087297 1.341352 4.023546 4.594008 29 C 7.835639 3.621492 2.352049 4.934773 5.084799 30 C 6.907737 2.348026 3.611055 4.787695 4.681700 31 C 5.574759 1.357955 4.070966 3.677101 3.673917 32 H 7.898448 6.962966 6.646333 4.665348 3.118335 33 H 6.783117 3.493199 4.683685 4.141515 2.136726 34 H 4.131502 4.777626 5.740622 0.974866 3.121378 35 H 2.848688 2.256440 6.239863 3.357795 4.123867 36 H 2.454905 7.189223 10.613391 6.027464 6.750027 37 H 4.430258 8.648439 11.311420 6.526659 7.121616 38 H 6.783439 10.734781 12.616095 7.929841 8.621850 39 H 7.115974 9.708264 9.734802 5.769208 7.355858 40 H 4.905775 7.328949 7.974001 3.605680 5.532840 41 H 6.565942 4.516080 2.597016 2.234541 3.670449 42 H 8.875018 4.510985 2.592019 5.978598 6.047998 43 H 7.342672 2.557706 4.511988 5.757626 5.425842 44 H 4.145874 2.310403 6.075871 3.361119 2.076684 45 H 3.445445 3.824457 6.738853 2.745752 2.037274 46 H 4.228695 4.648416 5.551643 2.575298 5.108267 47 H 3.524759 4.388841 6.639401 3.918376 5.933095 48 H 4.643729 3.487096 4.936603 3.313177 5.221238 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328968 6.300154 0.000000 9 N 8.951254 10.964142 7.600128 0.000000 10 C 1.321009 1.357890 5.594932 9.646477 0.000000 11 C 2.205730 1.317771 5.569231 11.111121 2.082093 12 C 2.418193 3.591944 3.338993 9.942794 3.454963 13 C 3.272421 4.321686 2.944843 9.934615 4.223171 14 C 4.572832 5.829189 2.471296 10.008536 5.664236 15 C 5.680396 6.807333 3.163056 10.316727 6.674101 16 C 4.635960 6.352129 1.302437 8.861701 5.892593 17 C 5.882760 7.933807 2.304479 7.741516 7.201930 18 C 5.085566 7.221927 1.375629 6.838493 6.376088 19 C 8.031128 10.112533 6.474538 1.142307 8.816252 20 C 5.439035 7.670395 2.454108 5.371771 6.631036 21 C 6.310460 8.575335 3.722516 4.812150 7.465090 22 C 7.025578 9.267400 4.866144 3.489652 8.055947 23 C 6.976002 9.140004 5.077240 2.571888 7.891529 24 C 6.191150 8.289219 4.238413 3.493605 7.098376 25 C 5.373750 7.515661 2.857936 4.816101 6.428427 26 C 4.016167 4.260404 4.406606 11.267752 4.595394 27 C 4.357379 4.244857 5.177712 11.435531 4.643699 28 C 5.441263 4.805704 6.533543 12.749904 5.489834 29 C 6.146442 5.339087 7.199816 13.836357 6.209757 30 C 5.910080 5.347235 6.670868 13.706954 6.173095 31 C 4.915450 4.833928 5.335974 12.487026 5.420537 32 H 2.098681 2.148339 6.199657 9.292612 1.081124 33 H 3.233189 2.146559 6.076444 12.073356 3.142764 34 H 3.104144 4.808077 1.935373 8.085962 4.178129 35 H 5.074715 6.119604 3.319275 10.910897 6.123148 36 H 6.741847 8.826883 3.347086 7.698032 8.050494 37 H 6.662334 8.906233 4.061305 5.619680 7.856583 38 H 7.840597 10.071799 5.827851 3.467890 8.842166 39 H 6.481774 8.433201 4.882465 3.475637 7.250611 40 H 5.010221 7.017614 2.507377 5.635571 6.030326 41 H 4.118410 4.243335 4.925943 10.627183 4.388180 42 H 7.089013 6.052842 8.277005 14.837316 7.027502 43 H 6.715133 6.067405 7.428550 14.617904 6.969921 44 H 3.253369 3.987939 4.074590 10.890263 4.125903 45 H 2.493345 4.192301 2.733358 9.133219 3.735487 46 H 5.545635 6.777749 2.967793 9.574775 6.505963 47 H 6.584199 7.818523 3.476442 10.519439 7.647079 48 H 6.031660 6.808125 4.164651 11.264881 6.877673 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304356 1.554895 0.000000 14 C 4.747880 2.550086 1.563670 0.000000 15 C 5.799591 3.915476 2.550957 1.532831 0.000000 16 C 5.398391 2.952371 2.506619 1.501456 2.481896 17 C 7.139371 4.728359 4.784896 3.914220 4.696461 18 C 6.566709 4.325378 4.233770 3.664201 4.351812 19 C 10.171897 8.884062 8.869934 8.897671 9.237021 20 C 7.241698 5.291578 5.235197 4.919402 5.470832 21 C 8.212334 6.310130 6.467622 6.131357 6.771301 22 C 9.070294 7.388260 7.530962 7.326373 7.878815 23 C 9.065416 7.595361 7.571361 7.521754 7.911390 24 C 8.191320 6.771587 6.550017 6.575110 6.836433 25 C 7.237035 5.580707 5.299959 5.214915 5.528991 26 C 3.193614 2.500484 1.520109 2.535441 3.005856 27 C 3.504859 3.549011 2.527364 3.635002 3.696460 28 C 4.155828 4.682092 3.803578 4.789716 4.712434 29 C 4.520780 5.038481 4.344051 5.138039 5.153685 30 C 4.277753 4.361748 3.843300 4.427358 4.681275 31 C 3.628572 3.091637 2.556921 3.118293 3.634356 32 H 3.125427 4.440463 5.149567 6.561098 7.512808 33 H 1.080963 2.858918 3.495051 4.821235 5.814801 34 H 4.215298 2.625273 1.921677 2.517372 3.105307 35 H 4.912319 2.757101 2.171634 1.093876 2.160374 36 H 8.062752 5.683493 5.844209 4.953112 5.701790 37 H 8.458396 6.446631 6.751378 6.296804 7.059324 38 H 9.902460 8.241585 8.490125 8.261443 8.866796 39 H 8.441851 7.245844 6.901891 7.053345 7.170925 40 H 6.701962 5.115444 4.593778 4.584603 4.737466 41 H 3.752243 3.784687 2.716785 3.877950 3.845831 42 H 5.346098 6.082793 5.428258 6.193000 6.127511 43 H 4.971034 5.045128 4.692786 5.099401 5.394525 44 H 2.759511 1.091478 2.191817 2.837841 4.246169 45 H 3.315847 1.091666 2.183752 2.738517 4.175262 46 H 5.931227 4.199212 2.760629 2.162462 1.092016 47 H 6.775568 4.719229 3.508385 2.175907 1.093365 48 H 5.770918 4.236038 2.811602 2.171041 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227114 1.371371 0.000000 19 C 7.728610 6.612951 5.696207 0.000000 20 C 3.589431 2.535833 1.466874 4.229476 0.000000 21 C 4.716564 3.035354 2.501068 3.718272 1.402037 22 C 5.971103 4.412291 3.772009 2.451973 2.423556 23 C 6.315817 5.208225 4.266646 1.429583 2.799897 24 C 5.529578 4.940162 3.758701 2.453705 2.423154 25 C 4.145895 3.757983 2.480757 3.720567 1.401789 26 C 3.850923 6.218062 5.724512 10.232101 6.719697 27 C 4.874099 7.224423 6.535243 10.465556 7.335712 28 C 6.135496 8.524639 7.894711 11.801666 8.721244 29 C 6.577670 8.974655 8.533157 12.848660 9.512167 30 C 5.862112 8.191447 7.934854 12.667855 9.052268 31 C 4.509235 6.818528 6.572893 11.426332 7.716812 32 H 6.665980 7.779770 6.865001 8.556831 6.900089 33 H 5.689292 7.583021 7.137532 11.106607 7.961030 34 H 2.466783 4.185936 3.161931 7.043341 3.747551 35 H 2.120460 4.265948 4.329915 9.786669 5.693276 36 H 3.493624 1.080803 2.212808 6.609014 2.938446 37 H 4.822541 2.750636 2.726307 4.586700 2.160785 38 H 6.863953 5.083310 4.650510 2.668521 3.409663 39 H 6.173757 5.880246 4.630993 2.672013 3.408932 40 H 3.759228 4.020089 2.676292 4.598493 2.149758 41 H 4.895940 7.126484 6.260937 9.699915 6.873172 42 H 7.646488 10.046700 9.613939 13.866073 10.585828 43 H 6.503818 8.747311 8.633239 13.560884 9.826268 44 H 3.391071 5.110042 4.976145 9.817136 6.080560 45 H 2.538354 3.850689 3.471668 8.059385 4.409291 46 H 2.756655 4.809552 4.181134 8.531583 5.063328 47 H 2.706590 4.537883 4.424905 9.431828 5.598852 48 H 3.435133 5.729522 5.403113 10.201880 6.510951 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789164 2.426597 1.401387 0.000000 25 C 2.415681 2.790508 2.412787 1.386545 0.000000 26 C 7.976509 9.013004 8.974632 7.878628 6.675382 27 C 8.647987 9.547696 9.309369 8.103187 7.029873 28 C 10.034403 10.933038 10.671194 9.445393 8.397913 29 C 10.789044 11.788763 11.654773 10.483592 9.353057 30 C 10.266099 11.368163 11.397313 10.318454 9.096314 31 C 8.908039 10.035901 10.125798 9.096751 7.840681 32 H 7.635029 8.049795 7.779484 7.047947 6.579114 33 H 8.967503 9.908563 9.952084 9.052105 8.017786 34 H 5.060726 5.945373 5.793893 4.688118 3.508755 35 H 6.794827 8.062218 8.387449 7.527403 6.153664 36 H 2.941256 4.260791 5.276447 5.282041 4.283091 37 H 1.085931 2.137007 3.392464 3.874768 3.403109 38 H 2.151527 1.085299 2.155802 3.407502 3.875733 39 H 3.874450 3.407824 2.155227 1.085321 2.151486 40 H 3.396136 3.875241 3.398746 2.147590 1.084780 41 H 8.201918 8.985469 8.615226 7.358262 6.388322 42 H 11.868234 12.855811 12.693159 11.502722 10.395191 43 H 10.993670 12.148579 12.261468 11.228481 9.972972 44 H 7.021725 8.176053 8.501403 7.742273 6.515356 45 H 5.322343 6.427423 6.749116 6.053892 4.868702 46 H 6.428768 7.406647 7.269138 6.098725 4.871802 47 H 6.816180 7.962538 8.092155 7.104240 5.793774 48 H 7.825636 8.918351 8.900298 7.774083 6.497335 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572153 5.487639 6.306538 7.116447 7.182448 33 H 2.989125 3.376554 3.750603 3.806867 3.456184 34 H 3.193789 3.607874 4.995329 5.875792 5.633264 35 H 2.757323 4.045278 5.007614 5.056825 4.096112 36 H 7.272083 8.299657 9.595226 10.015072 9.187246 37 H 8.269973 9.082670 10.454792 11.094168 10.446522 38 H 9.986456 10.563972 11.949647 12.776093 12.311348 39 H 8.112393 8.152104 9.440354 10.571963 10.548695 40 H 5.868636 6.111870 7.458676 8.461128 8.292993 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711103 3.937596 4.861565 4.910481 3.989946 45 H 3.451618 4.469037 5.685050 6.099211 5.399181 46 H 3.329287 3.690801 4.799178 5.505157 5.269614 47 H 4.014980 4.757456 5.695023 6.020001 5.451392 48 H 2.668015 3.212605 3.980766 4.301844 3.906035 31 32 33 34 35 31 C 0.000000 32 H 6.463408 0.000000 33 H 3.022464 4.157390 0.000000 34 H 4.431287 4.800963 4.800503 0.000000 35 H 2.815088 7.094967 4.787357 3.515843 0.000000 36 H 7.816549 8.574839 8.517354 5.223061 5.213508 37 H 9.066138 8.094995 9.154433 5.585791 6.807084 38 H 10.965246 8.789482 10.748969 6.965438 8.935782 39 H 9.403982 7.110837 9.319633 4.985023 8.067224 40 H 7.094304 6.256876 7.433271 2.744177 5.604803 41 H 3.370409 5.086442 3.913966 3.164218 4.529097 42 H 3.392302 7.889647 4.569053 6.930103 6.067467 43 H 2.136292 7.998888 4.032698 6.554415 4.565067 44 H 2.767163 5.160359 2.733623 3.624642 2.602200 45 H 4.082676 4.580638 3.813286 2.537722 3.037206 46 H 4.264716 7.234376 6.100062 2.667159 3.062578 47 H 4.444977 8.479277 6.765045 3.925952 2.525920 48 H 3.092713 7.761738 5.617959 3.760525 2.483230 36 37 38 39 40 36 H 0.000000 37 H 2.331528 0.000000 38 H 4.731352 2.467756 0.000000 39 H 6.295871 4.959994 4.299970 0.000000 40 H 4.746344 4.296840 4.960487 2.483286 0.000000 41 H 8.201631 8.748404 10.022704 7.305275 5.428919 42 H 11.083539 12.178735 13.847235 11.549701 9.484015 43 H 9.693862 11.089952 13.060510 11.511253 9.210452 44 H 5.999081 7.017919 8.976358 8.270048 6.089235 45 H 4.751697 5.402187 7.237612 6.645964 4.582285 46 H 5.825632 6.874997 8.439995 6.317798 3.972523 47 H 5.437387 7.020370 8.906509 7.508359 5.106414 48 H 6.734323 8.116844 9.916869 8.030160 5.641253 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423656 5.905278 4.471884 0.000000 45 H 4.544696 7.154022 6.047130 1.775765 0.000000 46 H 3.529009 6.471918 6.104933 4.763973 4.384906 47 H 4.924750 6.946616 6.033079 4.946500 4.832003 48 H 3.566088 5.209516 4.607705 4.432807 4.734089 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344466 0.0740664 0.0661391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9216346439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8672875794 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000541 0.000224 -0.000338 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156633 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003418 0.000003345 -0.000029319 2 9 0.000002012 0.000000596 -0.000004468 3 9 0.000007224 -0.000000255 -0.000003882 4 8 0.000000924 0.000002185 -0.000013915 5 7 0.000002575 0.000006071 0.000003859 6 7 -0.000000520 0.000002093 -0.000005286 7 7 0.000005744 0.000003840 0.000000975 8 7 -0.000005787 0.000011785 0.000003918 9 7 0.035479517 -0.020823096 0.031757946 10 6 -0.000003218 0.000001011 -0.000001022 11 6 -0.000003787 -0.000004010 0.000003754 12 6 -0.000006035 -0.000005851 0.000001935 13 6 -0.000001330 -0.000011980 0.000001194 14 6 0.000001092 -0.000007873 -0.000001606 15 6 -0.000002720 0.000004003 -0.000003368 16 6 -0.000023174 0.000009383 0.000000213 17 6 0.000029180 -0.000004865 -0.000004510 18 6 -0.000042329 0.000006328 -0.000007714 19 6 -0.034523236 0.020265857 -0.030903594 20 6 0.000093250 -0.000048178 0.000084014 21 6 -0.000080168 0.000050233 -0.000152989 22 6 0.000460751 -0.000214328 -0.000206675 23 6 -0.001132580 0.000664019 -0.001017571 24 6 -0.000087044 -0.000008039 0.000546447 25 6 -0.000143362 0.000080164 -0.000051936 26 6 0.000006365 0.000006362 0.000004872 27 6 -0.000002114 -0.000001275 -0.000002290 28 6 -0.000005954 0.000002372 0.000004225 29 6 0.000002022 -0.000000382 -0.000000599 30 6 -0.000000481 0.000000204 0.000000077 31 6 -0.000001514 0.000000477 0.000001426 32 1 -0.000001061 0.000001273 0.000001221 33 1 -0.000001215 0.000000612 0.000001254 34 1 -0.000004384 -0.000002878 0.000015778 35 1 0.000003645 0.000003225 0.000001338 36 1 0.000003200 -0.000001307 -0.000003835 37 1 -0.000013897 0.000006189 -0.000014361 38 1 -0.000011298 0.000002144 0.000018175 39 1 0.000014718 -0.000004030 -0.000013675 40 1 -0.000014875 0.000006288 -0.000006587 41 1 0.000000216 0.000001040 0.000001993 42 1 0.000000927 0.000000703 0.000000036 43 1 0.000000271 -0.000000048 -0.000000324 44 1 -0.000000260 -0.000000908 -0.000001178 45 1 -0.000001762 -0.000001134 -0.000001370 46 1 0.000000698 -0.000000590 0.000001110 47 1 0.000001026 0.000000818 0.000000102 48 1 0.000002165 -0.000001597 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035479517 RMS 0.006044976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970925 RMS 0.003224533 Search for a local minimum. Step number 158 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313771 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86062 -0.00001 0.00000 -0.00001 -0.00001 1.86062 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91482 -0.00001 0.00000 -0.00001 -0.00001 1.91481 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14722 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11210 -0.00001 0.00000 -0.00001 -0.00001 2.11210 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08014 0.00003 0.00000 0.00003 0.00003 2.08017 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10434 D5 1.19067 -0.00000 0.00000 -0.00000 -0.00000 1.19067 D6 -0.92740 0.00000 0.00000 0.00000 0.00000 -0.92740 D7 -3.03089 -0.00000 0.00000 -0.00000 -0.00000 -3.03090 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04819 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D13 0.10616 0.00000 0.00000 0.00000 0.00000 0.10616 D14 -1.58787 0.00000 0.00000 0.00000 0.00000 -1.58787 D15 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 D16 0.50286 0.00000 0.00000 0.00000 0.00000 0.50287 D17 1.42456 0.00000 0.00000 0.00000 0.00000 1.42456 D18 -0.71563 0.00000 0.00000 0.00000 0.00000 -0.71563 D19 -2.76789 0.00000 0.00000 0.00000 0.00000 -2.76789 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13209 0.00000 0.00000 0.00000 0.00000 3.13209 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88146 0.00000 0.00000 0.00000 0.00000 0.88147 D31 3.00791 0.00000 0.00000 0.00000 0.00000 3.00791 D32 -1.16130 0.00000 0.00000 0.00000 0.00000 -1.16130 D33 3.01139 0.00000 0.00000 0.00000 0.00000 3.01139 D34 -1.14536 -0.00000 0.00000 -0.00000 -0.00000 -1.14536 D35 0.96862 0.00000 0.00000 0.00000 0.00000 0.96862 D36 -1.17266 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 -0.00000 0.00000 -0.00000 -0.00000 0.95379 D38 3.06776 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04913 0.00000 0.00000 0.00000 0.00000 -0.04913 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02703 0.00000 0.00000 0.00000 0.00000 2.02703 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15171 0.00000 0.00000 0.00000 0.00000 -2.15171 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99807 -0.00000 0.00000 -0.00000 -0.00000 0.99806 D55 3.09731 -0.00000 0.00000 -0.00000 -0.00000 3.09731 D56 -1.08693 -0.00000 0.00000 -0.00000 -0.00000 -1.08693 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07733 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 -0.00000 0.00000 -0.00000 -0.00000 -1.10015 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33584 0.00001 0.00000 0.00001 0.00001 2.33585 D64 -0.80314 0.00001 0.00000 0.00001 0.00001 -0.80313 D65 -1.81566 0.00001 0.00000 0.00001 0.00001 -1.81565 D66 1.32855 0.00001 0.00000 0.00001 0.00001 1.32856 D67 0.27328 0.00001 0.00000 0.00001 0.00001 0.27329 D68 -2.86569 0.00001 0.00000 0.00001 0.00001 -2.86569 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.09570 0.00000 0.00000 0.00000 0.00000 3.09570 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84638 0.00000 0.00000 0.00000 0.00000 2.84638 D74 -0.29468 0.00000 0.00000 0.00000 0.00000 -0.29468 D75 -0.31005 0.00000 0.00000 0.00000 0.00000 -0.31005 D76 2.83208 0.00000 0.00000 0.00000 0.00000 2.83208 D77 3.12848 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03710 0.00000 0.00000 0.00000 0.00000 -0.03710 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10396 0.00000 0.00000 0.00000 0.00000 3.10396 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12730 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09790 -0.00000 0.00000 -0.00000 -0.00000 -3.09791 D102 0.02892 -0.00000 0.00000 -0.00000 -0.00000 0.02892 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09502 0.00000 0.00000 0.00000 0.00000 3.09502 D107 -3.13108 0.00000 0.00000 0.00000 0.00000 -3.13108 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13165 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.974089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997894 7.963035 6.676695 2 9 0 -2.063862 10.763958 2.811871 3 9 0 2.429048 9.544001 0.019806 4 8 0 1.047253 8.399924 4.456460 5 7 0 1.088148 11.116913 5.117324 6 7 0 2.050693 10.815915 6.012797 7 7 0 2.794603 12.357339 4.528965 8 7 0 -0.522691 7.364891 6.468719 9 7 0 3.816337 4.330601 11.958470 10 6 0 3.047681 11.587801 5.618748 11 6 0 1.552875 12.026313 4.237313 12 6 0 -0.156759 10.396816 5.118817 13 6 0 -0.093860 9.162183 4.175725 14 6 0 -1.386034 8.299053 4.349926 15 6 0 -1.353605 7.072824 3.430753 16 6 0 -1.511705 7.858370 5.779742 17 6 0 -2.202942 7.296570 8.044351 18 6 0 -0.885274 7.047671 7.757233 19 6 0 3.018580 4.799001 11.244188 20 6 0 0.115919 6.480769 8.667204 21 6 0 -0.085624 6.466030 10.054527 22 6 0 0.860954 5.913625 10.902560 23 6 0 2.039168 5.369577 10.371869 24 6 0 2.255883 5.390155 8.987697 25 6 0 1.300750 5.941633 8.147278 26 6 0 0.035767 9.647527 2.741021 27 6 0 1.180732 9.352867 2.001647 28 6 0 1.317983 9.841650 0.709859 29 6 0 0.344741 10.630063 0.110781 30 6 0 -0.802655 10.931684 0.838440 31 6 0 -0.936682 10.439760 2.127475 32 1 0 3.992849 11.600401 6.143464 33 1 0 0.957184 12.408738 3.420377 34 1 0 0.910668 8.008456 5.338773 35 1 0 -2.250693 8.920693 4.099945 36 1 0 -2.741183 7.101394 8.961048 37 1 0 -0.981184 6.910517 10.478388 38 1 0 0.703885 5.907238 11.976424 39 1 0 3.171283 4.971439 8.581909 40 1 0 1.460517 5.955172 7.074412 41 1 0 1.963562 8.753146 2.449288 42 1 0 0.489304 10.996715 -0.899749 43 1 0 -1.595875 11.543244 0.421153 44 1 0 -0.966901 11.065655 4.822761 45 1 0 -0.325319 10.072079 6.147343 46 1 0 -0.460218 6.479587 3.636734 47 1 0 -2.236833 6.447504 3.586733 48 1 0 -1.327932 7.382517 2.382690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863584 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635033 4.239383 4.785622 0.000000 5 N 5.392061 3.921079 5.500614 2.796505 0.000000 6 N 5.836773 5.213270 6.138148 3.044025 1.348689 7 N 7.581271 5.393696 5.327384 4.326618 2.190162 8 N 2.554929 5.225075 7.419553 2.754125 4.301016 9 N 9.355504 12.634283 13.100985 8.972590 10.014905 10 C 7.127914 5.889410 5.992327 3.938932 2.076759 11 C 6.570412 4.087324 4.971612 3.668022 1.348109 12 C 4.052447 3.015599 5.780450 2.424034 1.438171 13 C 4.015746 2.882133 4.876732 1.400711 2.470773 14 C 2.850413 2.983425 5.903786 2.437705 3.827637 15 C 3.745971 3.809456 5.661250 2.928718 5.016107 16 C 1.739033 4.189938 7.179677 2.931317 4.220916 17 C 1.716568 6.278612 9.534129 4.965292 5.830419 18 C 2.543347 6.297338 8.779760 4.056889 5.236626 19 C 8.189692 11.511555 12.200382 7.932592 9.010052 20 C 3.981842 7.575096 9.461049 4.720265 5.919519 21 C 4.704475 8.651108 10.793197 6.030066 6.883634 22 C 6.078545 9.876210 11.578985 6.911482 7.784265 23 C 6.764046 10.153215 11.168842 6.720041 7.845161 24 C 6.289882 9.256284 9.884710 5.572396 7.009932 25 C 4.972627 7.939900 8.961357 4.441801 6.000779 26 C 5.246917 2.379051 3.625400 2.349967 2.985534 27 C 6.422509 3.629743 2.350005 2.636669 3.581601 28 C 7.599942 4.087296 1.341356 4.023542 4.594003 29 C 7.835654 3.621490 2.352051 4.934772 5.084796 30 C 6.907762 2.348022 3.611058 4.787697 4.681698 31 C 5.574780 1.357953 4.070970 3.677106 3.673917 32 H 7.898433 6.962966 6.646310 4.665359 3.118335 33 H 6.783106 3.493179 4.683694 4.141518 2.136724 34 H 4.131459 4.777642 5.740627 0.974874 3.121385 35 H 2.848695 2.256472 6.239874 3.357790 4.123870 36 H 2.454912 7.189264 10.613361 6.027416 6.749992 37 H 4.430325 8.648507 11.311360 6.526600 7.121581 38 H 6.783552 10.734858 12.615980 7.929769 8.621811 39 H 7.116054 9.708417 9.734930 5.769345 7.355926 40 H 4.905825 7.329047 7.974034 3.605727 5.532849 41 H 6.565919 4.516080 2.597020 2.234531 3.670444 42 H 8.875037 4.510982 2.592020 5.978596 6.047994 43 H 7.342708 2.557701 4.511990 5.757629 5.425841 44 H 4.145872 2.310416 6.075877 3.361119 2.076685 45 H 3.445423 3.824474 6.738851 2.745750 2.037279 46 H 4.228686 4.648431 5.551636 2.575288 5.108265 47 H 3.524757 4.388862 6.639406 3.918366 5.933093 48 H 4.643733 3.487110 4.936612 3.313177 5.221243 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328942 6.300129 0.000000 9 N 8.973730 10.984990 7.627021 0.000000 10 C 1.321009 1.357889 5.594906 9.666946 0.000000 11 C 2.205726 1.317774 5.569202 11.133890 2.082090 12 C 2.418199 3.591951 3.338969 9.968215 3.454968 13 C 3.272426 4.321692 2.944822 9.960168 4.223176 14 C 4.572835 5.829190 2.471296 10.035099 5.664238 15 C 5.680398 6.807334 3.163061 10.342632 6.674103 16 C 4.635953 6.352122 1.302443 8.888749 5.892586 17 C 5.882722 7.933775 2.304459 7.768463 7.201892 18 C 5.085531 7.221896 1.375632 6.865713 6.376051 19 C 8.031657 10.113003 6.475298 1.168766 8.816701 20 C 5.439000 7.670361 2.454145 5.398958 6.630994 21 C 6.310383 8.575258 3.722498 4.838425 7.465002 22 C 7.025504 9.267316 4.866168 3.514997 8.055849 23 C 6.975976 9.139968 5.077300 2.599059 7.891487 24 C 6.191204 8.289279 4.238550 3.518972 7.098420 25 C 5.373738 7.515655 2.857999 4.842395 6.428409 26 C 4.016164 4.260399 4.406590 11.292642 4.595389 27 C 4.357369 4.244852 5.177685 11.458965 4.643689 28 C 5.441250 4.805691 6.533520 12.772810 5.489817 29 C 6.146430 5.339069 7.199803 13.860120 6.209738 30 C 5.910073 5.347218 6.670865 13.731878 6.173081 31 C 4.915448 4.833917 5.335973 12.512453 5.420529 32 H 2.098681 2.148337 6.199632 9.311039 1.081124 33 H 3.233185 2.146560 6.076414 12.096697 3.142762 34 H 3.104157 4.808096 1.935322 8.111098 4.178148 35 H 5.074720 6.119608 3.319278 10.937743 6.123152 36 H 6.741805 8.826848 3.347065 7.724177 8.050451 37 H 6.662276 8.906181 4.061295 5.644716 7.856515 38 H 7.840526 10.071720 5.827868 3.489049 8.842070 39 H 6.481818 8.433253 4.882584 3.496846 7.250644 40 H 5.010205 7.017608 2.507446 5.660667 6.030303 41 H 4.118398 4.243335 4.925904 10.649706 4.388173 42 H 7.089000 6.052821 8.276993 14.860688 7.027481 43 H 6.715127 6.067385 7.428554 14.643222 6.969906 44 H 3.253371 3.987941 4.074574 10.915982 4.125906 45 H 2.493356 4.192311 2.733332 9.158989 3.735499 46 H 5.545637 6.777750 2.967795 9.599914 6.505965 47 H 6.584200 7.818523 3.476453 10.545527 7.647080 48 H 6.031667 6.808131 4.164656 11.290406 6.877679 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304357 1.554895 0.000000 14 C 4.747877 2.550082 1.563666 0.000000 15 C 5.799589 3.915473 2.550953 1.532830 0.000000 16 C 5.398378 2.952357 2.506608 1.501456 2.481900 17 C 7.139340 4.728334 4.784873 3.914216 4.696458 18 C 6.566680 4.325361 4.233757 3.664213 4.351826 19 C 10.172444 8.884733 8.870614 8.898417 9.237750 20 C 7.241674 5.291581 5.235205 4.919442 5.470872 21 C 8.212271 6.310100 6.467582 6.131354 6.771288 22 C 9.070238 7.388263 7.530943 7.326406 7.878826 23 C 9.065395 7.595379 7.571385 7.521810 7.911450 24 C 8.191396 6.771686 6.550157 6.575269 6.836622 25 C 7.237039 5.580732 5.300011 5.214990 5.529087 26 C 3.193608 2.500482 1.520111 2.535443 3.005858 27 C 3.504855 3.549008 2.527362 3.634999 3.696458 28 C 4.155823 4.682092 3.803578 4.789718 4.712435 29 C 4.520771 5.038485 4.344055 5.138048 5.153692 30 C 4.277742 4.361754 3.843306 4.427371 4.681286 31 C 3.628562 3.091642 2.556928 3.118306 3.634367 32 H 3.125425 4.440469 5.149572 6.561101 7.512811 33 H 1.080963 2.858915 3.495048 4.821228 5.814794 34 H 4.215308 2.625271 1.921678 2.517361 3.105299 35 H 4.912319 2.757100 2.171632 1.093875 2.160371 36 H 8.062719 5.683467 5.844184 4.953106 5.701784 37 H 8.458359 6.446624 6.751363 6.296823 7.059334 38 H 9.902409 8.241589 8.490110 8.261477 8.866811 39 H 8.441920 7.245936 6.902025 7.053498 7.171111 40 H 6.701971 5.115480 4.593843 4.584697 4.737581 41 H 3.752242 3.784679 2.716778 3.877940 3.845823 42 H 5.346089 6.082797 5.428262 6.193009 6.127519 43 H 4.971022 5.045136 4.692793 5.099418 5.394539 44 H 2.759508 1.091478 2.191817 2.837839 4.246166 45 H 3.315850 1.091665 2.183749 2.738511 4.175256 46 H 5.931223 4.199207 2.760625 2.162460 1.092016 47 H 6.775564 4.719223 3.508380 2.175904 1.093365 48 H 5.770920 4.236040 2.811604 2.171044 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227132 1.371363 0.000000 19 C 7.729384 6.613705 5.696968 0.000000 20 C 3.589482 2.535862 1.466906 4.230204 0.000000 21 C 4.716577 3.035397 2.501061 3.718919 1.401964 22 C 5.971164 4.412408 3.772062 2.452437 2.423540 23 C 6.315886 5.208276 4.266694 1.430295 2.799913 24 C 5.529718 4.940186 3.758759 2.454163 2.423139 25 C 4.145963 3.757965 2.480757 3.721209 1.401718 26 C 3.850919 6.218048 5.724504 10.232752 6.719703 27 C 4.874088 7.224395 6.535218 10.466132 7.335694 28 C 6.135491 8.524619 7.894691 11.802221 8.721228 29 C 6.577674 8.974653 8.533153 12.849258 9.512170 30 C 5.862123 8.191460 7.934865 12.668513 9.052291 31 C 4.509244 6.818540 6.572906 11.427017 7.716841 32 H 6.665973 7.779728 6.864961 8.557197 6.900035 33 H 5.689276 7.582994 7.137507 11.107180 7.961013 34 H 2.466753 4.185869 3.161877 7.043991 3.747519 35 H 2.120461 4.265959 4.329935 9.787430 5.693324 36 H 3.493614 1.080800 2.212794 6.609736 2.938461 37 H 4.822567 2.750684 2.726297 4.587272 2.160719 38 H 6.864008 5.083412 4.650547 2.668740 3.409630 39 H 6.173887 5.880263 4.631035 2.672223 3.408900 40 H 3.759313 4.020083 2.676291 4.599057 2.149693 41 H 4.895919 7.126437 6.260894 9.700442 6.873133 42 H 7.646493 10.046701 9.613935 13.866654 10.585829 43 H 6.503834 8.747338 8.633261 13.561566 9.826304 44 H 3.391062 5.110034 4.976141 9.817827 6.080577 45 H 2.538335 3.850657 3.471648 8.060076 4.409296 46 H 2.756656 4.809537 4.181137 8.532277 5.063355 47 H 2.706593 4.537888 4.424927 9.432579 5.598905 48 H 3.435138 5.729524 5.403127 10.202591 6.510988 21 22 23 24 25 21 C 0.000000 22 C 1.385757 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788958 2.426221 1.401186 0.000000 25 C 2.415496 2.790301 2.412740 1.386619 0.000000 26 C 7.976466 9.012972 8.974648 7.878774 6.675436 27 C 8.647910 9.547611 9.309357 8.103328 7.029915 28 C 10.034328 10.932950 10.671175 9.445531 8.397954 29 C 10.788997 11.788713 11.654772 10.483737 9.353107 30 C 10.266083 11.368158 11.397336 10.318605 9.096376 31 C 8.908029 10.035911 10.125832 9.096903 7.840745 32 H 7.634927 8.049669 7.779424 7.047969 6.579082 33 H 8.967450 9.908522 9.952071 9.052192 8.017798 34 H 5.060633 5.945293 5.793897 4.688256 3.508792 35 H 6.794847 8.062281 8.387513 7.527553 6.153735 36 H 2.941322 4.260945 5.276491 5.282019 4.283047 37 H 1.085935 2.137098 3.392398 3.874567 3.402944 38 H 2.151572 1.085309 2.155610 3.407134 3.875537 39 H 3.874255 3.407456 2.155030 1.085331 2.151529 40 H 3.395970 3.875038 3.398674 2.147676 1.084782 41 H 8.201812 8.985345 8.615193 7.358393 6.388350 42 H 11.868185 12.855754 12.693153 11.502865 10.395240 43 H 10.993673 12.148601 12.261503 11.228634 9.973038 44 H 7.021721 8.176088 8.501432 7.742372 6.515386 45 H 5.322323 6.427446 6.749143 6.053976 4.868719 46 H 6.428730 7.406621 7.269188 6.098924 4.871900 47 H 6.816187 7.962577 8.092230 7.104429 5.793874 48 H 7.825622 8.918354 8.900353 7.774276 6.497430 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572148 5.487628 6.306518 7.116426 7.182432 33 H 2.989117 3.376554 3.750604 3.806862 3.456172 34 H 3.193794 3.607878 4.995333 5.875798 5.633271 35 H 2.757328 4.045281 5.007623 5.056842 4.096134 36 H 7.272068 8.299627 9.595205 10.015071 9.187262 37 H 8.269961 9.082625 10.454753 11.094159 10.446543 38 H 9.986430 10.563896 11.949569 12.776053 12.311353 39 H 8.112535 8.152242 9.440490 10.572104 10.548840 40 H 5.868702 6.111918 7.458724 8.461189 8.293068 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711102 3.937595 4.861569 4.910489 3.989955 45 H 3.451616 4.469032 5.685048 6.099214 5.399188 46 H 3.329286 3.690794 4.799173 5.505157 5.269619 47 H 4.014983 4.757455 5.695028 6.020014 5.451408 48 H 2.668023 3.212610 3.980774 4.301855 3.906048 31 32 33 34 35 31 C 0.000000 32 H 6.463399 0.000000 33 H 3.022449 4.157388 0.000000 34 H 4.431296 4.800983 4.800510 0.000000 35 H 2.815107 7.094971 4.787352 3.515833 0.000000 36 H 7.816562 8.574791 8.517326 5.222993 5.213517 37 H 9.066162 8.094911 9.154410 5.585715 6.807129 38 H 10.965264 8.789357 10.748934 6.965363 8.935847 39 H 9.404129 7.110845 9.319714 4.985156 8.067369 40 H 7.094384 6.256834 7.433292 2.744221 5.604895 41 H 3.370408 5.086433 3.913971 3.164218 4.529093 42 H 3.392303 7.889621 4.569050 6.930109 6.067486 43 H 2.136292 7.998871 4.032683 6.554424 4.565092 44 H 2.767169 5.160361 2.733616 3.624638 2.602200 45 H 4.082682 4.580650 3.813284 2.537713 3.037202 46 H 4.264722 7.234378 6.100055 2.667153 3.062575 47 H 4.444990 8.479278 6.765037 3.925937 2.525914 48 H 3.092725 7.761744 5.617957 3.760527 2.483231 36 37 38 39 40 36 H 0.000000 37 H 2.331599 0.000000 38 H 4.731489 2.467820 0.000000 39 H 6.295849 4.959802 4.299593 0.000000 40 H 4.746315 4.296701 4.960293 2.483345 0.000000 41 H 8.201581 8.748329 10.022589 7.305405 5.428949 42 H 11.083542 12.178726 13.847189 11.549840 9.484074 43 H 9.693893 11.089994 13.060541 11.511401 9.210534 44 H 5.999072 7.017940 8.976395 8.270141 6.089279 45 H 4.751663 5.402183 7.237633 6.646041 4.582312 46 H 5.825613 6.874979 8.439973 6.317996 3.972639 47 H 5.437389 7.020395 8.906550 7.508547 5.106535 48 H 6.734323 8.116856 9.916877 8.030352 5.641367 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423651 5.905287 4.471896 0.000000 45 H 4.544686 7.154025 6.047139 1.775764 0.000000 46 H 3.528995 6.471917 6.104941 4.763970 4.384900 47 H 4.924742 6.946630 6.033100 4.946495 4.831993 48 H 3.566089 5.209528 4.607718 4.432809 4.734088 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343000 0.0740124 0.0660864 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0353921928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9810260781 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245591 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002181 -0.000012406 0.000003779 2 9 -0.000000846 -0.000001289 0.000000495 3 9 -0.000000645 0.000001410 0.000001844 4 8 -0.000003655 -0.000008132 0.000000287 5 7 -0.000004470 0.000003544 0.000002830 6 7 0.000000627 -0.000002683 -0.000000380 7 7 -0.000002773 -0.000000249 0.000000669 8 7 0.000002037 -0.000001050 -0.000000457 9 7 -0.009856445 0.005786286 -0.008822798 10 6 -0.000000346 0.000000540 0.000001308 11 6 -0.000000053 0.000001596 -0.000000444 12 6 0.000000232 -0.000001955 0.000000086 13 6 0.000003285 -0.000002577 -0.000001152 14 6 -0.000000482 -0.000004302 -0.000004190 15 6 -0.000004571 -0.000001630 -0.000000217 16 6 0.000008664 0.000000902 0.000000729 17 6 -0.000006152 0.000007464 0.000002610 18 6 0.000010954 -0.000006596 0.000000149 19 6 0.009590101 -0.005629836 0.008586719 20 6 -0.000025672 0.000015050 -0.000023195 21 6 0.000018165 -0.000021953 0.000041250 22 6 -0.000128427 0.000060263 0.000057435 23 6 0.000314288 -0.000184658 0.000282973 24 6 0.000024210 0.000002428 -0.000151484 25 6 0.000044036 -0.000013553 0.000015324 26 6 0.000003105 0.000005808 0.000001628 27 6 -0.000000792 -0.000003206 -0.000000691 28 6 0.000002743 0.000000356 -0.000000655 29 6 0.000000115 0.000000219 0.000000195 30 6 0.000000576 -0.000000263 -0.000000246 31 6 0.000001108 0.000000259 -0.000000395 32 1 -0.000001296 0.000001243 0.000001303 33 1 -0.000001054 0.000001251 0.000001018 34 1 0.000004686 0.000007853 -0.000000812 35 1 0.000003103 0.000004646 0.000001490 36 1 -0.000001445 0.000000089 0.000000149 37 1 0.000002209 -0.000004337 0.000003558 38 1 0.000001790 -0.000001545 -0.000005235 39 1 -0.000003540 0.000002260 0.000004359 40 1 0.000004254 -0.000002735 0.000001940 41 1 0.000001236 0.000001424 0.000000324 42 1 0.000000917 0.000000646 0.000000351 43 1 0.000000452 -0.000000103 -0.000000173 44 1 -0.000000974 -0.000001294 -0.000001593 45 1 -0.000000574 0.000001855 0.000000852 46 1 0.000000856 -0.000000450 -0.000000108 47 1 0.000000756 -0.000000627 -0.000001811 48 1 0.000001886 0.000000039 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856445 RMS 0.001679402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438450 RMS 0.000895834 Search for a local minimum. Step number 159 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313848 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86062 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14721 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11210 0.00000 0.00000 0.00000 0.00000 2.11210 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08319 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09718 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14005 -0.00000 0.00000 -0.00001 -0.00001 -3.14005 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10434 -0.00000 0.00000 -0.00000 -0.00000 -3.10435 D5 1.19067 -0.00000 0.00000 -0.00002 -0.00002 1.19066 D6 -0.92740 -0.00001 0.00000 -0.00002 -0.00002 -0.92741 D7 -3.03090 -0.00000 0.00000 -0.00001 -0.00001 -3.03091 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D13 0.10616 0.00000 0.00000 0.00001 0.00001 0.10617 D14 -1.58787 0.00000 0.00000 0.00001 0.00001 -1.58786 D15 2.55512 0.00000 0.00000 0.00001 0.00001 2.55513 D16 0.50287 0.00000 0.00000 0.00001 0.00001 0.50288 D17 1.42456 0.00000 0.00000 0.00000 0.00000 1.42456 D18 -0.71563 0.00000 0.00000 0.00000 0.00000 -0.71563 D19 -2.76789 0.00000 0.00000 0.00000 0.00000 -2.76789 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88147 -0.00000 0.00000 -0.00000 -0.00000 0.88147 D31 3.00791 0.00000 0.00000 0.00000 0.00000 3.00791 D32 -1.16130 -0.00000 0.00000 -0.00000 -0.00000 -1.16130 D33 3.01139 -0.00000 0.00000 -0.00000 -0.00000 3.01139 D34 -1.14536 0.00000 0.00000 0.00000 0.00000 -1.14535 D35 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96862 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 0.00000 0.00000 0.00001 0.00001 0.95379 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05254 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04913 0.00000 0.00000 0.00001 0.00001 -0.04912 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02703 0.00000 0.00000 0.00001 0.00001 2.02703 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15171 0.00000 0.00000 0.00000 0.00000 -2.15170 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99806 0.00000 0.00000 0.00000 0.00000 0.99807 D55 3.09731 0.00000 0.00000 0.00001 0.00001 3.09731 D56 -1.08693 0.00000 0.00000 0.00001 0.00001 -1.08693 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12086 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08379 D61 -1.10015 0.00000 0.00000 0.00000 0.00000 -1.10015 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33585 0.00001 0.00000 0.00003 0.00003 2.33587 D64 -0.80313 0.00001 0.00000 0.00002 0.00002 -0.80311 D65 -1.81565 0.00001 0.00000 0.00003 0.00003 -1.81563 D66 1.32856 0.00001 0.00000 0.00002 0.00002 1.32858 D67 0.27329 0.00001 0.00000 0.00003 0.00003 0.27331 D68 -2.86569 0.00001 0.00000 0.00002 0.00002 -2.86567 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.09570 0.00000 0.00000 0.00000 0.00000 3.09570 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84638 0.00001 0.00000 0.00003 0.00003 2.84641 D74 -0.29468 0.00001 0.00000 0.00003 0.00003 -0.29465 D75 -0.31005 0.00001 0.00000 0.00003 0.00003 -0.31002 D76 2.83208 0.00001 0.00000 0.00003 0.00003 2.83211 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03710 0.00000 0.00000 0.00000 0.00000 -0.03709 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10396 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12730 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09791 -0.00000 0.00000 -0.00000 -0.00000 -3.09791 D102 0.02892 -0.00000 0.00000 -0.00000 -0.00000 0.02891 D103 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09502 0.00000 0.00000 0.00000 0.00000 3.09502 D107 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13165 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033024 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-9.112517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997354 7.962547 6.677299 2 9 0 -2.063779 10.763587 2.812482 3 9 0 2.428929 9.543925 0.019966 4 8 0 1.047630 8.399737 4.456750 5 7 0 1.088414 11.116719 5.117634 6 7 0 2.051057 10.815760 6.013017 7 7 0 2.794744 12.357247 4.529139 8 7 0 -0.522114 7.364593 6.469154 9 7 0 3.798861 4.341454 11.941973 10 6 0 3.047966 11.587707 5.618888 11 6 0 1.553010 12.026159 4.237594 12 6 0 -0.156446 10.396550 5.119232 13 6 0 -0.093557 9.161928 4.176124 14 6 0 -1.385667 8.298718 4.350429 15 6 0 -1.353245 7.072498 3.431243 16 6 0 -1.511201 7.858007 5.780249 17 6 0 -2.202286 7.296130 8.044893 18 6 0 -0.884611 7.047333 7.757680 19 6 0 3.019097 4.799207 11.243908 20 6 0 0.116656 6.480505 8.667564 21 6 0 -0.084881 6.465723 10.054962 22 6 0 0.861682 5.913427 10.902958 23 6 0 2.040079 5.369439 10.372089 24 6 0 2.256783 5.390076 8.987712 25 6 0 1.301553 5.941485 8.147480 26 6 0 0.035911 9.647288 2.741412 27 6 0 1.180821 9.352700 2.001926 28 6 0 1.317916 9.841502 0.710128 29 6 0 0.344567 10.629861 0.111151 30 6 0 -0.802776 10.931408 0.838924 31 6 0 -0.936646 10.439467 2.127968 32 1 0 3.993182 11.600352 6.143517 33 1 0 0.957223 12.408564 3.420718 34 1 0 0.911160 8.008266 5.339071 35 1 0 -2.250382 8.920313 4.100526 36 1 0 -2.740461 7.100904 8.961621 37 1 0 -0.980472 6.910116 10.478846 38 1 0 0.704651 5.906994 11.976817 39 1 0 3.172188 4.971467 8.581852 40 1 0 1.461229 5.955095 7.074603 41 1 0 1.963732 8.753024 2.449484 42 1 0 0.489009 10.996529 -0.899391 43 1 0 -1.596073 11.542923 0.421720 44 1 0 -0.966656 11.065341 4.823255 45 1 0 -0.324893 10.071795 6.147772 46 1 0 -0.459807 6.479309 3.637145 47 1 0 -2.236425 6.447126 3.587287 48 1 0 -1.327674 7.382205 2.383183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863558 0.000000 3 F 8.733005 5.428642 0.000000 4 O 4.635069 4.239372 4.785626 0.000000 5 N 5.392110 3.921065 5.500626 2.796502 0.000000 6 N 5.836827 5.213254 6.138160 3.044010 1.348691 7 N 7.581317 5.393692 5.327405 4.326607 2.190159 8 N 2.554934 5.225050 7.419580 2.754158 4.301030 9 N 9.328325 12.608011 13.079629 8.948044 9.991113 10 C 7.127966 5.889399 5.992344 3.938916 2.076759 11 C 6.570457 4.087321 4.971630 3.668021 1.348110 12 C 4.052492 3.015582 5.780454 2.424035 1.438167 13 C 4.015772 2.882118 4.876731 1.400712 2.470770 14 C 2.850416 2.983403 5.903778 2.437713 3.827638 15 C 3.745953 3.809444 5.661237 2.928725 5.016108 16 C 1.739044 4.189914 7.179681 2.931337 4.220932 17 C 1.716555 6.278580 9.534160 4.965347 5.830477 18 C 2.543329 6.297298 8.779791 4.056931 5.236656 19 C 8.188914 11.510794 12.199898 7.931961 9.009424 20 C 3.981791 7.575030 9.461084 4.720288 5.919527 21 C 4.704422 8.651080 10.793318 6.030171 6.883720 22 C 6.078424 9.876141 11.579132 6.911577 7.784319 23 C 6.763979 10.153134 11.168885 6.720036 7.845138 24 C 6.289799 9.256097 9.884562 5.572228 7.009781 25 C 4.972597 7.939794 8.961308 4.441730 6.000703 26 C 5.246927 2.379048 3.625395 2.349967 2.985535 27 C 6.422522 3.629743 2.350001 2.636673 3.581611 28 C 7.599944 4.087297 1.341352 4.023546 4.594014 29 C 7.835643 3.621492 2.352049 4.934773 5.084802 30 C 6.907744 2.348026 3.611055 4.787696 4.681698 31 C 5.574769 1.357955 4.070966 3.677101 3.673914 32 H 7.898489 6.962955 6.646327 4.665340 3.118335 33 H 6.783145 3.493187 4.683716 4.141526 2.136726 34 H 4.131516 4.777625 5.740623 0.974866 3.121367 35 H 2.848691 2.256443 6.239857 3.357794 4.123866 36 H 2.454903 7.189232 10.613394 6.027475 6.750058 37 H 4.430257 8.648464 11.311460 6.526699 7.121685 38 H 6.783438 10.734791 12.616128 7.929868 8.621885 39 H 7.115977 9.708225 9.734767 5.769163 7.355749 40 H 4.905780 7.328912 7.973961 3.605619 5.532728 41 H 6.565945 4.516080 2.597016 2.234541 3.670457 42 H 8.875021 4.510985 2.592019 5.978598 6.048001 43 H 7.342680 2.557706 4.511988 5.757626 5.425839 44 H 4.145906 2.310399 6.075878 3.361119 2.076683 45 H 3.445486 3.824456 6.738857 2.745752 2.037274 46 H 4.228673 4.648422 5.551635 2.575299 5.108269 47 H 3.524726 4.388846 6.639388 3.918377 5.933096 48 H 4.643712 3.487104 4.936588 3.313175 5.221236 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328952 6.300142 0.000000 9 N 8.951200 10.964091 7.600128 0.000000 10 C 1.321009 1.357890 5.594918 9.646420 0.000000 11 C 2.205730 1.317771 5.569219 11.111076 2.082093 12 C 2.418193 3.591944 3.338977 9.942758 3.454963 13 C 3.272416 4.321685 2.944837 9.934602 4.223166 14 C 4.572829 5.829187 2.471298 10.008537 5.664233 15 C 5.680391 6.807331 3.163069 10.316750 6.674096 16 C 4.635965 6.352133 1.302437 8.861701 5.892597 17 C 5.882793 7.933835 2.304479 7.741519 7.201964 18 C 5.085571 7.221932 1.375629 6.838494 6.376094 19 C 8.031079 10.112488 6.474538 1.142307 8.816201 20 C 5.439023 7.670385 2.454108 5.371772 6.631027 21 C 6.310498 8.575373 3.722520 4.812150 7.465132 22 C 7.025596 9.267421 4.866147 3.489652 8.055971 23 C 6.975961 9.139969 5.077240 2.571888 7.891489 24 C 6.191057 8.289134 4.238410 3.493605 7.098279 25 C 5.373662 7.515584 2.857931 4.816101 6.428340 26 C 4.016159 4.260399 4.406603 11.267741 4.595385 27 C 4.357373 4.244862 5.177711 11.435527 4.643695 28 C 5.441259 4.805709 6.533542 12.749901 5.489830 29 C 6.146437 5.339087 7.199814 13.836349 6.209751 30 C 5.910074 5.347228 6.670865 13.706942 6.173087 31 C 4.915442 4.833919 5.335970 12.487012 5.420527 32 H 2.098681 2.148339 6.199644 9.292548 1.081124 33 H 3.233189 2.146559 6.076434 12.073316 3.142764 34 H 3.104124 4.808067 1.935375 8.085954 4.178113 35 H 5.074714 6.119601 3.319274 10.910893 6.123145 36 H 6.741889 8.826920 3.347086 7.698038 8.050537 37 H 6.662421 8.906318 4.061314 5.619679 7.856676 38 H 7.840645 10.071850 5.827855 3.467890 8.842221 39 H 6.481636 8.433070 4.882459 3.475637 7.250462 40 H 5.010082 7.017492 2.507369 5.635571 6.030187 41 H 4.118406 4.243344 4.925943 10.627182 4.388179 42 H 7.089009 6.052842 8.277003 14.837310 7.027497 43 H 6.715127 6.067395 7.428546 14.617890 6.969911 44 H 3.253370 3.987939 4.074572 10.890223 4.125905 45 H 2.493347 4.192302 2.733336 9.133177 3.735489 46 H 5.545630 6.777751 2.967808 9.574803 6.505959 47 H 6.584196 7.818522 3.476460 10.519474 7.647076 48 H 6.031652 6.808120 4.164661 11.264902 6.877664 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304358 1.554895 0.000000 14 C 4.747880 2.550086 1.563670 0.000000 15 C 5.799593 3.915477 2.550957 1.532831 0.000000 16 C 5.398395 2.952373 2.506620 1.501457 2.481896 17 C 7.139395 4.728378 4.784906 3.914220 4.696451 18 C 6.566712 4.325376 4.233772 3.664203 4.351816 19 C 10.171857 8.884029 8.869922 8.897672 9.237042 20 C 7.241687 5.291564 5.235194 4.919404 5.470843 21 C 8.212364 6.310147 6.467638 6.131363 6.771305 22 C 9.070309 7.388265 7.530972 7.326379 7.878824 23 C 9.065384 7.595332 7.571351 7.521755 7.911409 24 C 8.191247 6.771528 6.549988 6.575107 6.836460 25 C 7.236968 5.580649 5.299930 5.214911 5.529017 26 C 3.193615 2.500484 1.520109 2.535440 3.005855 27 C 3.504871 3.549015 2.527364 3.634998 3.696453 28 C 4.155841 4.682096 3.803578 4.789711 4.712425 29 C 4.520787 5.038485 4.344051 5.138036 5.153679 30 C 4.277752 4.361749 3.843300 4.427356 4.681274 31 C 3.628567 3.091636 2.556921 3.118293 3.634358 32 H 3.125427 4.440463 5.149561 6.561095 7.512801 33 H 1.080963 2.858918 3.495057 4.821237 5.814807 34 H 4.215292 2.625264 1.921676 2.517377 3.105318 35 H 4.912317 2.757101 2.171633 1.093876 2.160374 36 H 8.062782 5.683517 5.844220 4.953112 5.701776 37 H 8.458467 6.446681 6.751413 6.296816 7.059322 38 H 9.902498 8.241606 8.490144 8.261451 8.866801 39 H 8.441741 7.245762 6.901847 7.053338 7.170958 40 H 6.701855 5.115356 4.593726 4.584595 4.737502 41 H 3.752258 3.784691 2.716785 3.877945 3.845823 42 H 5.346106 6.082796 5.428258 6.192996 6.127504 43 H 4.971029 5.045128 4.692786 5.099401 5.394525 44 H 2.759509 1.091478 2.191817 2.837840 4.246169 45 H 3.315847 1.091666 2.183752 2.738519 4.175263 46 H 5.931232 4.199213 2.760631 2.162462 1.092016 47 H 6.775569 4.719229 3.508385 2.175907 1.093365 48 H 5.770918 4.236038 2.811601 2.171041 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227114 1.371371 0.000000 19 C 7.728610 6.612953 5.696208 0.000000 20 C 3.589432 2.535834 1.466874 4.229476 0.000000 21 C 4.716568 3.035351 2.501069 3.718272 1.402037 22 C 5.971106 4.412290 3.772010 2.451973 2.423556 23 C 6.315818 5.208228 4.266647 1.429583 2.799898 24 C 5.529576 4.940167 3.758702 2.453705 2.423154 25 C 4.145892 3.757988 2.480757 3.720567 1.401789 26 C 3.850924 6.218069 5.724514 10.232092 6.719696 27 C 4.874097 7.224428 6.535246 10.465553 7.335714 28 C 6.135494 8.524643 7.894713 11.801664 8.721246 29 C 6.577669 8.974658 8.533158 12.848654 9.512166 30 C 5.862112 8.191451 7.934854 12.667844 9.052265 31 C 4.509235 6.818535 6.572893 11.426319 7.716809 32 H 6.665984 7.779806 6.865010 8.556775 6.900080 33 H 5.689295 7.583039 7.137534 11.106572 7.961020 34 H 2.466789 4.185948 3.161938 7.043334 3.747554 35 H 2.120461 4.265949 4.329915 9.786666 5.693275 36 H 3.493624 1.080803 2.212808 6.609020 2.938448 37 H 4.822549 2.750629 2.726309 4.586699 2.160786 38 H 6.863957 5.083307 4.650510 2.668521 3.409664 39 H 6.173753 5.880251 4.630994 2.672013 3.408933 40 H 3.759224 4.020097 2.676293 4.598492 2.149758 41 H 4.895938 7.126489 6.260940 9.699915 6.873176 42 H 7.646486 10.046703 9.613940 13.866068 10.585828 43 H 6.503818 8.747315 8.633239 13.560872 9.826264 44 H 3.391070 5.110058 4.976140 9.817099 6.080543 45 H 2.538357 3.850713 3.471665 8.059345 4.409272 46 H 2.756653 4.809540 4.181138 8.531609 5.063342 47 H 2.706589 4.537867 4.424910 9.431861 5.598868 48 H 3.435132 5.729513 5.403116 10.201899 6.510961 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789163 2.426596 1.401387 0.000000 25 C 2.415681 2.790507 2.412787 1.386545 0.000000 26 C 7.976526 9.013015 8.974626 7.878603 6.675357 27 C 8.648008 9.547713 9.309368 8.103166 7.029851 28 C 10.034423 10.933055 10.671193 9.445372 8.397893 29 C 10.789062 11.788776 11.654769 10.483570 9.353035 30 C 10.266113 11.368172 11.397304 10.318430 9.096292 31 C 8.908051 10.035908 10.125788 9.096726 7.840656 32 H 7.635078 8.049825 7.779441 7.047840 6.579020 33 H 8.967527 9.908574 9.952056 9.052042 8.017728 34 H 5.060748 5.945388 5.793888 4.688092 3.508725 35 H 6.794830 8.062220 8.387447 7.527397 6.153657 36 H 2.941250 4.260789 5.276452 5.282051 4.283100 37 H 1.085931 2.137006 3.392464 3.874768 3.403109 38 H 2.151526 1.085299 2.155802 3.407502 3.875733 39 H 3.874449 3.407823 2.155227 1.085321 2.151486 40 H 3.396136 3.875241 3.398746 2.147589 1.084779 41 H 8.201942 8.985490 8.615227 7.358241 6.388301 42 H 11.868252 12.855825 12.693156 11.502701 10.395170 43 H 10.993681 12.148585 12.261458 11.228457 9.972949 44 H 7.021736 8.176052 8.501371 7.742215 6.515301 45 H 5.322358 6.427423 6.749081 6.053825 4.868636 46 H 6.428774 7.406658 7.269161 6.098759 4.871834 47 H 6.816180 7.962547 8.092184 7.104285 5.793818 48 H 7.825642 8.918361 8.900315 7.774106 6.497356 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572142 5.487631 6.306530 7.116438 7.182437 33 H 2.989133 3.376577 3.750628 3.806884 3.456189 34 H 3.193788 3.607875 4.995330 5.875792 5.633263 35 H 2.757321 4.045274 5.007608 5.056820 4.096109 36 H 7.272091 8.299663 9.595230 10.015076 9.187251 37 H 8.270007 9.082708 10.454830 11.094202 10.446552 38 H 9.986477 10.564000 11.949675 12.776117 12.311366 39 H 8.112353 8.152065 9.440317 10.571926 10.548657 40 H 5.868591 6.111825 7.458635 8.461089 8.292955 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711104 3.937601 4.861571 4.910487 3.989949 45 H 3.451619 4.469040 5.685053 6.099214 5.399183 46 H 3.329289 3.690797 4.799174 5.505155 5.269616 47 H 4.014979 4.757448 5.695013 6.019993 5.451388 48 H 2.668014 3.212594 3.980754 4.301836 3.906033 31 32 33 34 35 31 C 0.000000 32 H 6.463396 0.000000 33 H 3.022464 4.157390 0.000000 34 H 4.431287 4.800945 4.800502 0.000000 35 H 2.815086 7.094964 4.787355 3.515846 0.000000 36 H 7.816556 8.574887 8.517378 5.223074 5.213509 37 H 9.066167 8.095099 9.154494 5.585829 6.807094 38 H 10.965263 8.789547 10.749002 6.965462 8.935786 39 H 9.403943 7.110669 9.319538 4.984980 8.067214 40 H 7.094264 6.256727 7.433180 2.744113 5.604793 41 H 3.370409 5.086435 3.913992 3.164219 4.529093 42 H 3.392302 7.889638 4.569071 6.930103 6.067462 43 H 2.136292 7.998877 4.032697 6.554415 4.565065 44 H 2.767163 5.160361 2.733619 3.624633 2.602198 45 H 4.082677 4.580641 3.813284 2.537710 3.037209 46 H 4.264720 7.234369 6.100072 2.667173 3.062578 47 H 4.444977 8.479272 6.765049 3.925965 2.525919 48 H 3.092715 7.761726 5.617965 3.760533 2.483231 36 37 38 39 40 36 H 0.000000 37 H 2.331508 0.000000 38 H 4.731345 2.467755 0.000000 39 H 6.295883 4.959994 4.299970 0.000000 40 H 4.746357 4.296840 4.960486 2.483285 0.000000 41 H 8.201637 8.748445 10.022736 7.305235 5.428871 42 H 11.083543 12.178769 13.847259 11.549666 9.483978 43 H 9.693868 11.089980 13.060524 11.511216 9.210416 44 H 5.999101 7.017962 8.976372 8.269969 6.089155 45 H 4.751727 5.402240 7.237630 6.645876 4.582190 46 H 5.825616 6.874995 8.440002 6.317840 3.972568 47 H 5.437366 7.020354 8.906509 7.508419 5.106478 48 H 6.734311 8.116845 9.916875 8.030188 5.641281 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423661 5.905283 4.471886 0.000000 45 H 4.544699 7.154025 6.047131 1.775764 0.000000 46 H 3.529003 6.471915 6.104936 4.763973 4.384907 47 H 4.924742 6.946606 6.033077 4.946498 4.832005 48 H 3.566076 5.209507 4.607706 4.432808 4.734089 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344464 0.0740667 0.0661391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9219889386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8676418824 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000541 0.000224 -0.000339 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156633 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003390 0.000003443 -0.000029289 2 9 0.000002021 0.000000611 -0.000004462 3 9 0.000007225 -0.000000252 -0.000003881 4 8 0.000000951 0.000002254 -0.000013871 5 7 0.000002661 0.000005919 0.000003761 6 7 -0.000000545 0.000002134 -0.000005246 7 7 0.000005740 0.000003849 0.000000984 8 7 -0.000005786 0.000011782 0.000003918 9 7 0.035479734 -0.020822542 0.031758093 10 6 -0.000003221 0.000001019 -0.000001017 11 6 -0.000003812 -0.000003958 0.000003794 12 6 -0.000006018 -0.000005761 0.000001947 13 6 -0.000001332 -0.000011881 0.000001218 14 6 0.000001102 -0.000007786 -0.000001560 15 6 -0.000002675 0.000004019 -0.000003384 16 6 -0.000023192 0.000009289 0.000000182 17 6 0.000029149 -0.000004970 -0.000004544 18 6 -0.000042322 0.000006392 -0.000007688 19 6 -0.034523450 0.020265308 -0.030903737 20 6 0.000093253 -0.000048194 0.000084007 21 6 -0.000080132 0.000050310 -0.000152980 22 6 0.000460759 -0.000214321 -0.000206673 23 6 -0.001132587 0.000664009 -0.001017578 24 6 -0.000087055 -0.000008058 0.000546446 25 6 -0.000143411 0.000080060 -0.000051946 26 6 0.000006245 0.000006114 0.000004775 27 6 -0.000002032 -0.000001115 -0.000002227 28 6 -0.000005952 0.000002374 0.000004225 29 6 0.000002030 -0.000000367 -0.000000592 30 6 -0.000000476 0.000000214 0.000000081 31 6 -0.000001536 0.000000438 0.000001411 32 1 -0.000001060 0.000001271 0.000001219 33 1 -0.000001202 0.000000582 0.000001230 34 1 -0.000004415 -0.000002947 0.000015744 35 1 0.000003604 0.000003175 0.000001361 36 1 0.000003202 -0.000001312 -0.000003834 37 1 -0.000013888 0.000006210 -0.000014363 38 1 -0.000011292 0.000002155 0.000018176 39 1 0.000014717 -0.000004033 -0.000013674 40 1 -0.000014868 0.000006308 -0.000006586 41 1 0.000000206 0.000001021 0.000001984 42 1 0.000000925 0.000000700 0.000000034 43 1 0.000000268 -0.000000053 -0.000000326 44 1 -0.000000245 -0.000000887 -0.000001174 45 1 -0.000001784 -0.000001152 -0.000001379 46 1 0.000000705 -0.000000583 0.000001100 47 1 0.000001033 0.000000811 0.000000112 48 1 0.000002152 -0.000001597 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.035479734 RMS 0.006044977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970941 RMS 0.003224534 Search for a local minimum. Step number 160 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313772 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86062 -0.00001 0.00000 -0.00001 -0.00001 1.86061 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91482 -0.00001 0.00000 -0.00001 -0.00001 1.91481 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15483 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11210 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08319 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08014 0.00003 0.00000 0.00003 0.00003 2.08017 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09718 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D2 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14005 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10435 -0.00000 0.00000 -0.00000 -0.00000 -3.10435 D5 1.19066 -0.00000 0.00000 -0.00000 -0.00000 1.19066 D6 -0.92741 0.00000 0.00000 0.00000 0.00000 -0.92741 D7 -3.03091 -0.00000 0.00000 -0.00000 -0.00000 -3.03091 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D9 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03835 D13 0.10617 0.00000 0.00000 0.00000 0.00000 0.10617 D14 -1.58786 0.00000 0.00000 0.00000 0.00000 -1.58786 D15 2.55513 0.00000 0.00000 0.00000 0.00000 2.55513 D16 0.50288 0.00000 0.00000 0.00000 0.00000 0.50288 D17 1.42456 0.00000 0.00000 0.00000 0.00000 1.42457 D18 -0.71563 0.00000 0.00000 0.00000 0.00000 -0.71563 D19 -2.76789 0.00000 0.00000 0.00000 0.00000 -2.76789 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13631 -0.00000 0.00000 -0.00000 -0.00000 -3.13631 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13210 0.00000 0.00000 0.00000 0.00000 3.13210 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88147 0.00000 0.00000 0.00000 0.00000 0.88147 D31 3.00791 0.00000 0.00000 0.00000 0.00000 3.00791 D32 -1.16130 0.00000 0.00000 0.00000 0.00000 -1.16130 D33 3.01139 0.00000 0.00000 0.00000 0.00000 3.01139 D34 -1.14535 -0.00000 0.00000 -0.00000 -0.00000 -1.14536 D35 0.96862 0.00000 0.00000 0.00000 0.00000 0.96862 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 -0.00000 0.00000 -0.00000 -0.00000 0.95379 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04912 0.00000 0.00000 0.00000 0.00000 -0.04912 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02703 0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06776 D52 -2.15170 0.00000 0.00000 0.00000 0.00000 -2.15170 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99807 -0.00000 0.00000 -0.00000 -0.00000 0.99807 D55 3.09731 -0.00000 0.00000 -0.00000 -0.00000 3.09731 D56 -1.08693 -0.00000 0.00000 -0.00000 -0.00000 -1.08693 D57 -1.12086 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08379 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10015 -0.00000 0.00000 -0.00000 -0.00000 -1.10015 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33587 0.00001 0.00000 0.00001 0.00001 2.33588 D64 -0.80311 0.00001 0.00000 0.00001 0.00001 -0.80310 D65 -1.81563 0.00001 0.00000 0.00001 0.00001 -1.81562 D66 1.32858 0.00001 0.00000 0.00001 0.00001 1.32858 D67 0.27331 0.00001 0.00000 0.00001 0.00001 0.27332 D68 -2.86567 0.00001 0.00000 0.00001 0.00001 -2.86566 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.09570 0.00000 0.00000 0.00000 0.00000 3.09570 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84641 0.00000 0.00000 0.00000 0.00000 2.84641 D74 -0.29465 0.00000 0.00000 0.00000 0.00000 -0.29464 D75 -0.31002 0.00000 0.00000 0.00000 0.00000 -0.31001 D76 2.83211 0.00000 0.00000 0.00000 0.00000 2.83212 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03709 0.00000 0.00000 0.00000 0.00000 -0.03709 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09791 -0.00000 0.00000 -0.00000 -0.00000 -3.09791 D102 0.02891 -0.00000 0.00000 -0.00000 -0.00000 0.02891 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09502 0.00000 0.00000 0.00000 0.00000 3.09502 D107 -3.13108 0.00000 0.00000 0.00000 0.00000 -3.13108 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D123 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.973770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997910 7.962998 6.676681 2 9 0 -2.063850 10.763986 2.811892 3 9 0 2.429023 9.543976 0.019788 4 8 0 1.047248 8.399907 4.456450 5 7 0 1.088171 11.116894 5.117325 6 7 0 2.050724 10.815877 6.012782 7 7 0 2.794631 12.357309 4.528959 8 7 0 -0.522695 7.364901 6.468722 9 7 0 3.816352 4.330661 11.958486 10 6 0 3.047714 11.587757 5.618730 11 6 0 1.552896 12.026300 4.237319 12 6 0 -0.156742 10.396808 5.118824 13 6 0 -0.093859 9.162179 4.175725 14 6 0 -1.386039 8.299060 4.349927 15 6 0 -1.353627 7.072835 3.430748 16 6 0 -1.511711 7.858369 5.779741 17 6 0 -2.202959 7.296535 8.044338 18 6 0 -0.885284 7.047662 7.757230 19 6 0 3.018590 4.799048 11.244200 20 6 0 0.115913 6.480772 8.667205 21 6 0 -0.085660 6.465980 10.054523 22 6 0 0.860923 5.913589 10.902559 23 6 0 2.039172 5.369609 10.371878 24 6 0 2.255917 5.390239 8.987711 25 6 0 1.300778 5.941702 8.147289 26 6 0 0.035765 9.647529 2.741023 27 6 0 1.180720 9.352854 2.001639 28 6 0 1.317967 9.841639 0.709851 29 6 0 0.344731 10.630066 0.110782 30 6 0 -0.802655 10.931702 0.838451 31 6 0 -0.936678 10.439776 2.127486 32 1 0 3.992889 11.600341 6.143434 33 1 0 0.957197 12.408740 3.420395 34 1 0 0.910669 8.008449 5.338769 35 1 0 -2.250694 8.920710 4.099951 36 1 0 -2.741206 7.101344 8.961028 37 1 0 -0.981249 6.910413 10.478380 38 1 0 0.703830 5.907160 11.976420 39 1 0 3.171343 4.971575 8.581930 40 1 0 1.460568 5.955280 7.074427 41 1 0 1.963545 8.753122 2.449272 42 1 0 0.489291 10.996719 -0.899748 43 1 0 -1.595870 11.543273 0.421173 44 1 0 -0.966881 11.065654 4.822777 45 1 0 -0.325298 10.072066 6.147349 46 1 0 -0.460245 6.479587 3.636724 47 1 0 -2.236862 6.447524 3.586726 48 1 0 -1.327952 7.382533 2.382686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863600 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635043 4.239384 4.785622 0.000000 5 N 5.392097 3.921071 5.500623 2.796507 0.000000 6 N 5.836813 5.213263 6.138145 3.044018 1.348689 7 N 7.581307 5.393684 5.327395 4.326619 2.190162 8 N 2.554928 5.225069 7.419553 2.754123 4.301002 9 N 9.355506 12.634264 13.100987 8.972582 10.014860 10 C 7.127953 5.889400 5.992326 3.938927 2.076759 11 C 6.570445 4.087313 4.971629 3.668027 1.348109 12 C 4.052479 3.015595 5.780456 2.424034 1.438171 13 C 4.015760 2.882133 4.876732 1.400711 2.470773 14 C 2.850413 2.983428 5.903781 2.437705 3.827637 15 C 3.745950 3.809462 5.661239 2.928717 5.016108 16 C 1.739034 4.189940 7.179674 2.931319 4.220920 17 C 1.716568 6.278620 9.534132 4.965301 5.830445 18 C 2.543347 6.297337 8.779762 4.056894 5.236628 19 C 8.189694 11.511538 12.200384 7.932586 9.010011 20 C 3.981843 7.575089 9.461053 4.720267 5.919507 21 C 4.704474 8.651115 10.793220 6.030089 6.883662 22 C 6.078546 9.876211 11.579006 6.911499 7.784277 23 C 6.764048 10.153201 11.168845 6.720037 7.845127 24 C 6.289885 9.256257 9.884693 5.572370 7.009857 25 C 4.972629 7.939874 8.961339 4.441772 6.000708 26 C 5.246926 2.379051 3.625400 2.349968 2.985533 27 C 6.422513 3.629743 2.350005 2.636669 3.581607 28 C 7.599945 4.087296 1.341356 4.023542 4.594009 29 C 7.835658 3.621490 2.352051 4.934772 5.084799 30 C 6.907769 2.348022 3.611058 4.787697 4.681697 31 C 5.574790 1.357954 4.070970 3.677106 3.673914 32 H 7.898475 6.962956 6.646304 4.665351 3.118335 33 H 6.783133 3.493167 4.683725 4.141529 2.136724 34 H 4.131473 4.777641 5.740628 0.974874 3.121374 35 H 2.848698 2.256474 6.239867 3.357789 4.123868 36 H 2.454911 7.189272 10.613364 6.027426 6.750024 37 H 4.430324 8.648532 11.311400 6.526640 7.121650 38 H 6.783552 10.734867 12.616013 7.929796 8.621846 39 H 7.116057 9.708378 9.734895 5.769300 7.355817 40 H 4.905829 7.329009 7.973994 3.605667 5.532738 41 H 6.565922 4.516080 2.597020 2.234531 3.670451 42 H 8.875039 4.510982 2.592020 5.978596 6.047997 43 H 7.342716 2.557701 4.511990 5.757629 5.425838 44 H 4.145904 2.310412 6.075885 3.361119 2.076685 45 H 3.445464 3.824473 6.738856 2.745749 2.037280 46 H 4.228663 4.648437 5.551629 2.575289 5.108267 47 H 3.524724 4.388866 6.639393 3.918367 5.933093 48 H 4.643716 3.487117 4.936597 3.313175 5.221241 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328926 6.300117 0.000000 9 N 8.973676 10.984939 7.627021 0.000000 10 C 1.321009 1.357889 5.594892 9.666889 0.000000 11 C 2.205726 1.317773 5.569190 11.133845 2.082090 12 C 2.418199 3.591951 3.338953 9.968179 3.454968 13 C 3.272420 4.321690 2.944816 9.960155 4.223171 14 C 4.572833 5.829189 2.471297 10.035100 5.664235 15 C 5.680393 6.807333 3.163074 10.342655 6.674098 16 C 4.635957 6.352125 1.302443 8.888749 5.892590 17 C 5.882755 7.933803 2.304458 7.768466 7.201925 18 C 5.085537 7.221902 1.375632 6.865714 6.376058 19 C 8.031608 10.112959 6.475298 1.168766 8.816650 20 C 5.438988 7.670352 2.454145 5.398959 6.630984 21 C 6.310420 8.575296 3.722503 4.838425 7.465045 22 C 7.025523 9.267337 4.866171 3.514997 8.055873 23 C 6.975936 9.139933 5.077300 2.599058 7.891447 24 C 6.191111 8.289195 4.238547 3.518972 7.098324 25 C 5.373650 7.515579 2.857995 4.842395 6.428323 26 C 4.016155 4.260395 4.406587 11.292632 4.595380 27 C 4.357364 4.244856 5.177684 11.458961 4.643685 28 C 5.441246 4.805696 6.533519 12.772807 5.489813 29 C 6.146425 5.339069 7.199801 13.860113 6.209732 30 C 5.910067 5.347211 6.670862 13.731866 6.173072 31 C 4.915440 4.833908 5.335970 12.512440 5.420519 32 H 2.098681 2.148337 6.199619 9.310975 1.081124 33 H 3.233185 2.146560 6.076404 12.096657 3.142762 34 H 3.104138 4.808086 1.935324 8.111090 4.178132 35 H 5.074719 6.119605 3.319276 10.937740 6.123149 36 H 6.741846 8.826885 3.347065 7.724182 8.050494 37 H 6.662362 8.906266 4.061304 5.644715 7.856608 38 H 7.840573 10.071770 5.827873 3.489049 8.842126 39 H 6.481680 8.433122 4.882579 3.496847 7.250496 40 H 5.010067 7.017486 2.507437 5.660666 6.030164 41 H 4.118394 4.243344 4.925904 10.649705 4.388171 42 H 7.088995 6.052822 8.276991 14.860681 7.027475 43 H 6.715121 6.067376 7.428550 14.643207 6.969896 44 H 3.253373 3.987941 4.074557 10.915942 4.125907 45 H 2.493359 4.192312 2.733311 9.158946 3.735501 46 H 5.545631 6.777752 2.967810 9.599942 6.505961 47 H 6.584197 7.818522 3.476471 10.545561 7.647076 48 H 6.031659 6.808126 4.164666 11.290427 6.877670 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304358 1.554895 0.000000 14 C 4.747877 2.550082 1.563666 0.000000 15 C 5.799590 3.915473 2.550954 1.532830 0.000000 16 C 5.398382 2.952359 2.506609 1.501456 2.481899 17 C 7.139364 4.728354 4.784882 3.914216 4.696448 18 C 6.566683 4.325360 4.233759 3.664214 4.351830 19 C 10.172404 8.884699 8.870602 8.898418 9.237771 20 C 7.241663 5.291567 5.235202 4.919443 5.470883 21 C 8.212301 6.310118 6.467598 6.131361 6.771293 22 C 9.070253 7.388267 7.530952 7.326411 7.878835 23 C 9.065363 7.595350 7.571375 7.521812 7.911469 24 C 8.191323 6.771628 6.550129 6.575266 6.836649 25 C 7.236972 5.580675 5.299981 5.214986 5.529112 26 C 3.193609 2.500483 1.520111 2.535442 3.005857 27 C 3.504867 3.549012 2.527362 3.634995 3.696451 28 C 4.155835 4.682096 3.803578 4.789714 4.712427 29 C 4.520778 5.038488 4.344055 5.138045 5.153687 30 C 4.277741 4.361755 3.843306 4.427370 4.681285 31 C 3.628558 3.091642 2.556928 3.118306 3.634368 32 H 3.125425 4.440468 5.149566 6.561098 7.512803 33 H 1.080963 2.858915 3.495054 4.821230 5.814800 34 H 4.215302 2.625261 1.921676 2.517366 3.105310 35 H 4.912316 2.757100 2.171632 1.093875 2.160371 36 H 8.062749 5.683491 5.844195 4.953106 5.701771 37 H 8.458430 6.446674 6.751398 6.296835 7.059332 38 H 9.902447 8.241610 8.490129 8.261485 8.866816 39 H 8.441810 7.245854 6.901981 7.053492 7.171145 40 H 6.701864 5.115392 4.593791 4.584689 4.737617 41 H 3.752258 3.784684 2.716778 3.877935 3.845814 42 H 5.346097 6.082800 5.428262 6.193005 6.127513 43 H 4.971017 5.045136 4.692794 5.099418 5.394539 44 H 2.759506 1.091478 2.191817 2.837838 4.246166 45 H 3.315849 1.091665 2.183749 2.738513 4.175257 46 H 5.931229 4.199208 2.760627 2.162460 1.092016 47 H 6.775564 4.719223 3.508380 2.175904 1.093365 48 H 5.770920 4.236040 2.811604 2.171044 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227133 1.371363 0.000000 19 C 7.729384 6.613708 5.696969 0.000000 20 C 3.589482 2.535863 1.466906 4.230205 0.000000 21 C 4.716580 3.035394 2.501061 3.718919 1.401964 22 C 5.971166 4.412407 3.772063 2.452437 2.423540 23 C 6.315886 5.208278 4.266695 1.430295 2.799914 24 C 5.529716 4.940191 3.758760 2.454164 2.423139 25 C 4.145960 3.757970 2.480758 3.721209 1.401718 26 C 3.850919 6.218055 5.724506 10.232743 6.719702 27 C 4.874087 7.224399 6.535221 10.466129 7.335696 28 C 6.135489 8.524622 7.894693 11.802218 8.721229 29 C 6.577672 8.974657 8.533154 12.849252 9.512169 30 C 5.862122 8.191465 7.934865 12.668503 9.052288 31 C 4.509245 6.818546 6.572906 11.427005 7.716838 32 H 6.665977 7.779764 6.864969 8.557141 6.900026 33 H 5.689279 7.583012 7.137509 11.107145 7.961003 34 H 2.466760 4.185882 3.161884 7.043984 3.747522 35 H 2.120461 4.265960 4.329935 9.787427 5.693323 36 H 3.493613 1.080800 2.212794 6.609742 2.938464 37 H 4.822574 2.750677 2.726299 4.587271 2.160720 38 H 6.864012 5.083409 4.650547 2.668740 3.409630 39 H 6.173884 5.880269 4.631036 2.672224 3.408900 40 H 3.759309 4.020090 2.676292 4.599056 2.149693 41 H 4.895918 7.126442 6.260898 9.700442 6.873137 42 H 7.646491 10.046704 9.613937 13.866649 10.585829 43 H 6.503834 8.747342 8.633261 13.561554 9.826300 44 H 3.391061 5.110049 4.976136 9.817790 6.080560 45 H 2.538339 3.850682 3.471645 8.060036 4.409278 46 H 2.756654 4.809524 4.181140 8.532303 5.063368 47 H 2.706593 4.537872 4.424933 9.432611 5.598921 48 H 3.435138 5.729515 5.403130 10.202610 6.510998 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788958 2.426220 1.401186 0.000000 25 C 2.415495 2.790300 2.412740 1.386619 0.000000 26 C 7.976483 9.012983 8.974641 7.878750 6.675411 27 C 8.647930 9.547628 9.309355 8.103306 7.029892 28 C 10.034348 10.932967 10.671174 9.445511 8.397934 29 C 10.789014 11.788726 11.654768 10.483715 9.353086 30 C 10.266096 11.368167 11.397328 10.318581 9.096353 31 C 8.908041 10.035918 10.125822 9.096877 7.840721 32 H 7.634975 8.049698 7.779382 7.047862 6.578989 33 H 8.967474 9.908534 9.952042 9.052129 8.017740 34 H 5.060654 5.945307 5.793892 4.688230 3.508762 35 H 6.794850 8.062283 8.387510 7.527546 6.153729 36 H 2.941316 4.260943 5.276496 5.282028 4.283056 37 H 1.085935 2.137097 3.392398 3.874566 3.402944 38 H 2.151572 1.085309 2.155610 3.407134 3.875536 39 H 3.874254 3.407455 2.155030 1.085331 2.151529 40 H 3.395970 3.875037 3.398673 2.147675 1.084782 41 H 8.201836 8.985366 8.615194 7.358373 6.388329 42 H 11.868202 12.855769 12.693150 11.502845 10.395220 43 H 10.993684 12.148607 12.261493 11.228610 9.973016 44 H 7.021732 8.176087 8.501400 7.742315 6.515331 45 H 5.322338 6.427447 6.749108 6.053910 4.868653 46 H 6.428736 7.406632 7.269212 6.098957 4.871932 47 H 6.816187 7.962586 8.092259 7.104474 5.793918 48 H 7.825627 8.918364 8.900370 7.774298 6.497451 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387848 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572137 5.487619 6.306510 7.116416 7.182421 33 H 2.989126 3.376577 3.750629 3.806880 3.456177 34 H 3.193794 3.607879 4.995334 5.875798 5.633271 35 H 2.757326 4.045276 5.007617 5.056837 4.096131 36 H 7.272076 8.299632 9.595209 10.015076 9.187267 37 H 8.269995 9.082663 10.454791 11.094194 10.446573 38 H 9.986451 10.563924 11.949597 12.776077 12.311371 39 H 8.112495 8.152203 9.440453 10.572067 10.548803 40 H 5.868658 6.111874 7.458682 8.461150 8.293030 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711103 3.937600 4.861575 4.910494 3.989958 45 H 3.451617 4.469035 5.685051 6.099217 5.399189 46 H 3.329288 3.690790 4.799168 5.505155 5.269620 47 H 4.014981 4.757447 5.695018 6.020005 5.451405 48 H 2.668021 3.212600 3.980762 4.301847 3.906046 31 32 33 34 35 31 C 0.000000 32 H 6.463388 0.000000 33 H 3.022449 4.157388 0.000000 34 H 4.431295 4.800965 4.800509 0.000000 35 H 2.815105 7.094968 4.787350 3.515835 0.000000 36 H 7.816569 8.574838 8.517350 5.223006 5.213517 37 H 9.066191 8.095014 9.154470 5.585753 6.807139 38 H 10.965280 8.789422 10.748967 6.965386 8.935851 39 H 9.404090 7.110678 9.319619 4.985113 8.067359 40 H 7.094344 6.256686 7.433201 2.744157 5.604885 41 H 3.370408 5.086426 3.913996 3.164219 4.529088 42 H 3.392303 7.889612 4.569068 6.930109 6.067481 43 H 2.136292 7.998860 4.032681 6.554424 4.565090 44 H 2.767170 5.160363 2.733611 3.624630 2.602199 45 H 4.082683 4.580653 3.813282 2.537702 3.037204 46 H 4.264726 7.234371 6.100065 2.667167 3.062575 47 H 4.444990 8.479274 6.765041 3.925951 2.525914 48 H 3.092727 7.761732 5.617963 3.760535 2.483232 36 37 38 39 40 36 H 0.000000 37 H 2.331578 0.000000 38 H 4.731482 2.467818 0.000000 39 H 6.295861 4.959802 4.299593 0.000000 40 H 4.746328 4.296702 4.960293 2.483343 0.000000 41 H 8.201587 8.748370 10.022621 7.305366 5.428901 42 H 11.083545 12.178760 13.847214 11.549805 9.484037 43 H 9.693898 11.090022 13.060556 11.511364 9.210498 44 H 5.999092 7.017983 8.976410 8.270062 6.089200 45 H 4.751693 5.402236 7.237652 6.645953 4.582217 46 H 5.825597 6.874977 8.439980 6.318038 3.972684 47 H 5.437368 7.020379 8.906549 7.508606 5.106598 48 H 6.734311 8.116857 9.916884 8.030380 5.641394 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423656 5.905293 4.471898 0.000000 45 H 4.544689 7.154028 6.047140 1.775764 0.000000 46 H 3.528989 6.471915 6.104943 4.763970 4.384901 47 H 4.924733 6.946620 6.033097 4.946494 4.831995 48 H 3.566076 5.209519 4.607719 4.432810 4.734089 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342998 0.0740126 0.0660863 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0357448042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9813786977 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245591 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002153 -0.000012308 0.000003810 2 9 -0.000000837 -0.000001274 0.000000502 3 9 -0.000000644 0.000001413 0.000001845 4 8 -0.000003628 -0.000008063 0.000000331 5 7 -0.000004385 0.000003393 0.000002733 6 7 0.000000602 -0.000002642 -0.000000340 7 7 -0.000002777 -0.000000240 0.000000677 8 7 0.000002039 -0.000001052 -0.000000458 9 7 -0.009856491 0.005786123 -0.008822826 10 6 -0.000000349 0.000000548 0.000001312 11 6 -0.000000078 0.000001647 -0.000000405 12 6 0.000000248 -0.000001866 0.000000098 13 6 0.000003283 -0.000002479 -0.000001128 14 6 -0.000000472 -0.000004216 -0.000004144 15 6 -0.000004527 -0.000001614 -0.000000233 16 6 0.000008647 0.000000808 0.000000698 17 6 -0.000006184 0.000007358 0.000002575 18 6 0.000010963 -0.000006533 0.000000175 19 6 0.009590142 -0.005629686 0.008586745 20 6 -0.000025670 0.000015032 -0.000023204 21 6 0.000018200 -0.000021878 0.000041259 22 6 -0.000128438 0.000060237 0.000057432 23 6 0.000314292 -0.000184647 0.000282974 24 6 0.000024213 0.000002435 -0.000151484 25 6 0.000043990 -0.000013652 0.000015315 26 6 0.000002985 0.000005562 0.000001531 27 6 -0.000000711 -0.000003048 -0.000000628 28 6 0.000002745 0.000000357 -0.000000654 29 6 0.000000123 0.000000234 0.000000202 30 6 0.000000580 -0.000000253 -0.000000241 31 6 0.000001086 0.000000220 -0.000000410 32 1 -0.000001294 0.000001241 0.000001301 33 1 -0.000001041 0.000001222 0.000000995 34 1 0.000004655 0.000007784 -0.000000846 35 1 0.000003062 0.000004596 0.000001512 36 1 -0.000001442 0.000000084 0.000000150 37 1 0.000002218 -0.000004317 0.000003557 38 1 0.000001797 -0.000001533 -0.000005234 39 1 -0.000003542 0.000002255 0.000004359 40 1 0.000004261 -0.000002714 0.000001940 41 1 0.000001226 0.000001405 0.000000315 42 1 0.000000915 0.000000642 0.000000349 43 1 0.000000449 -0.000000109 -0.000000176 44 1 -0.000000959 -0.000001273 -0.000001589 45 1 -0.000000597 0.000001837 0.000000843 46 1 0.000000863 -0.000000443 -0.000000118 47 1 0.000000763 -0.000000634 -0.000001802 48 1 0.000001873 0.000000039 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856491 RMS 0.001679400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438433 RMS 0.000895833 Search for a local minimum. Step number 161 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313846 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14721 A41 2.15483 0.00000 0.00000 0.00001 0.00001 2.15484 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11210 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20937 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11737 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09497 A53 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14005 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10435 -0.00000 0.00000 -0.00000 -0.00000 -3.10435 D5 1.19066 -0.00000 0.00000 -0.00002 -0.00002 1.19064 D6 -0.92741 -0.00001 0.00000 -0.00002 -0.00002 -0.92743 D7 -3.03091 -0.00000 0.00000 -0.00001 -0.00001 -3.03093 D8 0.01230 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03835 0.00000 0.00000 0.00000 0.00000 -3.03834 D13 0.10617 0.00000 0.00000 0.00000 0.00000 0.10617 D14 -1.58786 0.00000 0.00000 0.00001 0.00001 -1.58785 D15 2.55513 0.00000 0.00000 0.00001 0.00001 2.55514 D16 0.50288 0.00000 0.00000 0.00001 0.00001 0.50289 D17 1.42457 0.00000 0.00000 0.00000 0.00000 1.42457 D18 -0.71563 0.00000 0.00000 0.00000 0.00000 -0.71562 D19 -2.76789 0.00000 0.00000 0.00000 0.00000 -2.76788 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13210 0.00000 0.00000 0.00001 0.00001 3.13210 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88147 -0.00000 0.00000 -0.00000 -0.00000 0.88147 D31 3.00791 0.00000 0.00000 0.00000 0.00000 3.00791 D32 -1.16130 -0.00000 0.00000 -0.00000 -0.00000 -1.16130 D33 3.01139 -0.00000 0.00000 -0.00000 -0.00000 3.01139 D34 -1.14536 0.00000 0.00000 0.00000 0.00000 -1.14535 D35 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96862 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 0.00000 0.00000 0.00000 0.00000 0.95379 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04912 0.00000 0.00000 0.00001 0.00001 -0.04912 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D50 2.02704 0.00000 0.00000 0.00001 0.00001 2.02704 D51 -1.06776 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15170 0.00000 0.00000 0.00000 0.00000 -2.15170 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99807 0.00000 0.00000 0.00000 0.00000 0.99807 D55 3.09731 0.00000 0.00000 0.00001 0.00001 3.09732 D56 -1.08693 0.00000 0.00000 0.00001 0.00001 -1.08692 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10015 0.00000 0.00000 0.00000 0.00000 -1.10014 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33588 0.00001 0.00000 0.00003 0.00003 2.33590 D64 -0.80310 0.00000 0.00000 0.00002 0.00002 -0.80309 D65 -1.81562 0.00001 0.00000 0.00003 0.00003 -1.81559 D66 1.32858 0.00001 0.00000 0.00002 0.00002 1.32860 D67 0.27332 0.00001 0.00000 0.00003 0.00003 0.27335 D68 -2.86566 0.00001 0.00000 0.00002 0.00002 -2.86564 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.09570 0.00000 0.00000 0.00000 0.00000 3.09570 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84641 0.00001 0.00000 0.00003 0.00003 2.84644 D74 -0.29464 0.00001 0.00000 0.00003 0.00003 -0.29461 D75 -0.31001 0.00001 0.00000 0.00003 0.00003 -0.30998 D76 2.83212 0.00001 0.00000 0.00003 0.00003 2.83215 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03709 0.00000 0.00000 0.00000 0.00000 -0.03709 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00331 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09791 -0.00000 0.00000 -0.00000 -0.00000 -3.09791 D102 0.02891 -0.00000 0.00000 -0.00000 -0.00000 0.02891 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09502 0.00000 0.00000 0.00000 0.00000 3.09503 D107 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13108 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00142 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033025 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997370 7.962511 6.677285 2 9 0 -2.063767 10.763614 2.812502 3 9 0 2.428904 9.543901 0.019948 4 8 0 1.047625 8.399720 4.456741 5 7 0 1.088436 11.116701 5.117636 6 7 0 2.051088 10.815722 6.013003 7 7 0 2.794771 12.357218 4.529133 8 7 0 -0.522118 7.364603 6.469157 9 7 0 3.798876 4.341513 11.941989 10 6 0 3.047999 11.587663 5.618870 11 6 0 1.553030 12.026146 4.237599 12 6 0 -0.156430 10.396541 5.119239 13 6 0 -0.093556 9.161924 4.176124 14 6 0 -1.385673 8.298725 4.350430 15 6 0 -1.353266 7.072509 3.431238 16 6 0 -1.511208 7.858006 5.780248 17 6 0 -2.202303 7.296095 8.044881 18 6 0 -0.884621 7.047325 7.757677 19 6 0 3.019107 4.799253 11.243920 20 6 0 0.116649 6.480508 8.667566 21 6 0 -0.084917 6.465673 10.054959 22 6 0 0.861652 5.913392 10.902957 23 6 0 2.040083 5.369470 10.372097 24 6 0 2.256816 5.390159 8.987726 25 6 0 1.301581 5.941554 8.147490 26 6 0 0.035909 9.647290 2.741414 27 6 0 1.180810 9.352688 2.001917 28 6 0 1.317901 9.841491 0.710120 29 6 0 0.344558 10.629865 0.111152 30 6 0 -0.802776 10.931425 0.838935 31 6 0 -0.936642 10.439482 2.127979 32 1 0 3.993221 11.600294 6.143488 33 1 0 0.957236 12.408566 3.420735 34 1 0 0.911160 8.008260 5.339067 35 1 0 -2.250383 8.920330 4.100533 36 1 0 -2.740482 7.100855 8.961602 37 1 0 -0.980536 6.910012 10.478838 38 1 0 0.704597 5.906917 11.976813 39 1 0 3.172248 4.971602 8.581872 40 1 0 1.461279 5.955202 7.074618 41 1 0 1.963716 8.753000 2.449468 42 1 0 0.488996 10.996534 -0.899389 43 1 0 -1.596068 11.542952 0.421739 44 1 0 -0.966636 11.065340 4.823270 45 1 0 -0.324872 10.071783 6.147778 46 1 0 -0.459835 6.479309 3.637135 47 1 0 -2.236453 6.447145 3.587280 48 1 0 -1.327694 7.382220 2.383179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863573 0.000000 3 F 8.733005 5.428642 0.000000 4 O 4.635079 4.239372 4.785625 0.000000 5 N 5.392146 3.921058 5.500634 2.796504 0.000000 6 N 5.836867 5.213247 6.138157 3.044003 1.348691 7 N 7.581352 5.393680 5.327415 4.326609 2.190159 8 N 2.554934 5.225044 7.419580 2.754157 4.301016 9 N 9.328327 12.607993 13.079630 8.948037 9.991069 10 C 7.128005 5.889390 5.992343 3.938911 2.076759 11 C 6.570490 4.087311 4.971647 3.668027 1.348110 12 C 4.052524 3.015579 5.780460 2.424035 1.438167 13 C 4.015786 2.882118 4.876731 1.400712 2.470770 14 C 2.850415 2.983406 5.903773 2.437712 3.827638 15 C 3.745932 3.809449 5.661227 2.928725 5.016108 16 C 1.739044 4.189916 7.179678 2.931340 4.220935 17 C 1.716554 6.278588 9.534162 4.965357 5.830502 18 C 2.543329 6.297297 8.779794 4.056936 5.236659 19 C 8.188916 11.510778 12.199900 7.931954 9.009384 20 C 3.981792 7.575023 9.461088 4.720290 5.919515 21 C 4.704422 8.651088 10.793341 6.030193 6.883747 22 C 6.078425 9.876143 11.579152 6.911594 7.784331 23 C 6.763981 10.153120 11.168888 6.720032 7.845104 24 C 6.289802 9.256071 9.884545 5.572201 7.009707 25 C 4.972600 7.939769 8.961290 4.441701 6.000633 26 C 5.246937 2.379048 3.625395 2.349967 2.985534 27 C 6.422526 3.629743 2.350001 2.636673 3.581616 28 C 7.599947 4.087297 1.341352 4.023546 4.594019 29 C 7.835647 3.621492 2.352049 4.934773 5.084805 30 C 6.907751 2.348026 3.611055 4.787696 4.681697 31 C 5.574780 1.357955 4.070966 3.677102 3.673910 32 H 7.898530 6.962945 6.646321 4.665332 3.118335 33 H 6.783173 3.493176 4.683745 4.141536 2.136726 34 H 4.131529 4.777624 5.740624 0.974865 3.121356 35 H 2.848694 2.256445 6.239851 3.357793 4.123865 36 H 2.454902 7.189240 10.613397 6.027486 6.750090 37 H 4.430257 8.648488 11.311500 6.526739 7.121753 38 H 6.783437 10.734800 12.616161 7.929894 8.621919 39 H 7.115980 9.708186 9.734733 5.769118 7.355640 40 H 4.905784 7.328875 7.973921 3.605559 5.532618 41 H 6.565949 4.516080 2.597016 2.234540 3.670465 42 H 8.875023 4.510985 2.592019 5.978598 6.048005 43 H 7.342688 2.557706 4.511988 5.757626 5.425836 44 H 4.145938 2.310395 6.075885 3.361119 2.076683 45 H 3.445526 3.824455 6.738861 2.745751 2.037275 46 H 4.228651 4.648428 5.551628 2.575300 5.108271 47 H 3.524693 4.388850 6.639376 3.918378 5.933096 48 H 4.643695 3.487111 4.936573 3.313172 5.221235 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328936 6.300131 0.000000 9 N 8.951147 10.964041 7.600128 0.000000 10 C 1.321009 1.357890 5.594905 9.646364 0.000000 11 C 2.205730 1.317771 5.569207 11.111032 2.082092 12 C 2.418193 3.591944 3.338960 9.942722 3.454962 13 C 3.272410 4.321684 2.944831 9.934589 4.223162 14 C 4.572827 5.829186 2.471299 10.008538 5.664230 15 C 5.680386 6.807330 3.163081 10.316772 6.674091 16 C 4.635969 6.352137 1.302437 8.861702 5.892601 17 C 5.882825 7.933863 2.304478 7.741521 7.201996 18 C 5.085577 7.221938 1.375630 6.838495 6.376101 19 C 8.031030 10.112444 6.474538 1.142307 8.816151 20 C 5.439010 7.670377 2.454108 5.371772 6.631017 21 C 6.310535 8.575410 3.722525 4.812150 7.465174 22 C 7.025615 9.267442 4.866150 3.489652 8.055995 23 C 6.975922 9.139935 5.077240 2.571888 7.891450 24 C 6.190964 8.289050 4.238406 3.493605 7.098184 25 C 5.373576 7.515509 2.857927 4.816101 6.428254 26 C 4.016151 4.260395 4.406600 11.267731 4.595377 27 C 4.357368 4.244866 5.177710 11.435522 4.643690 28 C 5.441255 4.805714 6.533541 12.749897 5.489826 29 C 6.146432 5.339086 7.199811 13.836342 6.209745 30 C 5.910067 5.347222 6.670861 13.706930 6.173078 31 C 4.915434 4.833911 5.335967 12.486999 5.420517 32 H 2.098681 2.148339 6.199631 9.292486 1.081124 33 H 3.233189 2.146559 6.076424 12.073277 3.142764 34 H 3.104105 4.808057 1.935377 8.085946 4.178098 35 H 5.074712 6.119598 3.319272 10.910890 6.123142 36 H 6.741930 8.826957 3.347086 7.698044 8.050579 37 H 6.662507 8.906401 4.061322 5.619678 7.856768 38 H 7.840691 10.071899 5.827860 3.467890 8.842276 39 H 6.481499 8.432942 4.882454 3.475638 7.250316 40 H 5.009945 7.017371 2.507360 5.635570 6.030049 41 H 4.118401 4.243352 4.925943 10.627181 4.388177 42 H 7.089004 6.052843 8.277001 14.837304 7.027491 43 H 6.715120 6.067387 7.428542 14.617876 6.969902 44 H 3.253372 3.987938 4.074555 10.890184 4.125906 45 H 2.493350 4.192303 2.733315 9.133135 3.735492 46 H 5.545625 6.777752 2.967823 9.574831 6.505955 47 H 6.584193 7.818520 3.476477 10.519508 7.647073 48 H 6.031644 6.808116 4.164671 11.264922 6.877655 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304359 1.554895 0.000000 14 C 4.747881 2.550086 1.563669 0.000000 15 C 5.799595 3.915477 2.550957 1.532831 0.000000 16 C 5.398398 2.952375 2.506622 1.501457 2.481895 17 C 7.139418 4.728397 4.784915 3.914220 4.696441 18 C 6.566715 4.325375 4.233773 3.664204 4.351820 19 C 10.171818 8.883996 8.869910 8.897673 9.237063 20 C 7.241677 5.291551 5.235191 4.919405 5.470854 21 C 8.212393 6.310164 6.467654 6.131370 6.771310 22 C 9.070324 7.388269 7.530981 7.326384 7.878833 23 C 9.065353 7.595303 7.571342 7.521756 7.911428 24 C 8.191175 6.771470 6.549960 6.575104 6.836487 25 C 7.236901 5.580593 5.299900 5.214907 5.529042 26 C 3.193616 2.500485 1.520109 2.535440 3.005855 27 C 3.504882 3.549019 2.527364 3.634994 3.696446 28 C 4.155853 4.682101 3.803578 4.789707 4.712418 29 C 4.520793 5.038488 4.344051 5.138033 5.153674 30 C 4.277750 4.361750 3.843300 4.427355 4.681272 31 C 3.628563 3.091636 2.556921 3.118294 3.634360 32 H 3.125427 4.440463 5.149555 6.561091 7.512794 33 H 1.080963 2.858918 3.495063 4.821239 5.814813 34 H 4.215286 2.625254 1.921674 2.517382 3.105329 35 H 4.912314 2.757101 2.171632 1.093876 2.160374 36 H 8.062812 5.683540 5.844230 4.953111 5.701763 37 H 8.458537 6.446731 6.751448 6.296828 7.059320 38 H 9.902537 8.241627 8.490163 8.261458 8.866807 39 H 8.441633 7.245681 6.901804 7.053332 7.170992 40 H 6.701750 5.115269 4.593674 4.584587 4.737537 41 H 3.752274 3.784695 2.716785 3.877941 3.845815 42 H 5.346113 6.082800 5.428258 6.192992 6.127498 43 H 4.971024 5.045129 4.692786 5.099400 5.394525 44 H 2.759507 1.091478 2.191817 2.837839 4.246168 45 H 3.315846 1.091666 2.183752 2.738520 4.175264 46 H 5.931238 4.199214 2.760632 2.162462 1.092016 47 H 6.775570 4.719229 3.508386 2.175907 1.093365 48 H 5.770918 4.236038 2.811600 2.171041 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227115 1.371371 0.000000 19 C 7.728611 6.612956 5.696209 0.000000 20 C 3.589432 2.535835 1.466874 4.229477 0.000000 21 C 4.716572 3.035348 2.501069 3.718272 1.402037 22 C 5.971109 4.412289 3.772010 2.451973 2.423557 23 C 6.315818 5.208230 4.266648 1.429583 2.799898 24 C 5.529574 4.940171 3.758702 2.453705 2.423154 25 C 4.145890 3.757993 2.480758 3.720567 1.401789 26 C 3.850924 6.218076 5.724516 10.232084 6.719695 27 C 4.874096 7.224433 6.535248 10.465549 7.335715 28 C 6.135493 8.524646 7.894715 11.801661 8.721247 29 C 6.577667 8.974662 8.533159 12.848648 9.512166 30 C 5.862112 8.191456 7.934855 12.667834 9.052263 31 C 4.509236 6.818541 6.572894 11.426308 7.716805 32 H 6.665988 7.779842 6.865018 8.556720 6.900071 33 H 5.689298 7.583058 7.137535 11.106537 7.961010 34 H 2.466796 4.185960 3.161946 7.043327 3.747556 35 H 2.120461 4.265950 4.329914 9.786663 5.693273 36 H 3.493624 1.080802 2.212809 6.609025 2.938450 37 H 4.822556 2.750622 2.726311 4.586698 2.160786 38 H 6.863961 5.083304 4.650511 2.668521 3.409664 39 H 6.173750 5.880257 4.630994 2.672013 3.408933 40 H 3.759220 4.020104 2.676294 4.598492 2.149758 41 H 4.895937 7.126494 6.260944 9.699914 6.873180 42 H 7.646485 10.046706 9.613941 13.866063 10.585828 43 H 6.503818 8.747320 8.633238 13.560859 9.826260 44 H 3.391070 5.110073 4.976135 9.817063 6.080526 45 H 2.538361 3.850738 3.471662 8.059306 4.409254 46 H 2.756651 4.809527 4.181142 8.531635 5.063355 47 H 2.706588 4.537851 4.424916 9.431893 5.598885 48 H 3.435132 5.729505 5.403120 10.201918 6.510970 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789163 2.426596 1.401387 0.000000 25 C 2.415680 2.790507 2.412787 1.386545 0.000000 26 C 7.976542 9.013026 8.974619 7.878579 6.675333 27 C 8.648028 9.547730 9.309366 8.103144 7.029829 28 C 10.034444 10.933072 10.671192 9.445352 8.397872 29 C 10.789079 11.788790 11.654765 10.483549 9.353014 30 C 10.266126 11.368180 11.397297 10.318407 9.096269 31 C 8.908064 10.035915 10.125779 9.096701 7.840632 32 H 7.635126 8.049853 7.779399 7.047735 6.578928 33 H 8.967552 9.908586 9.952028 9.051979 8.017670 34 H 5.060769 5.945402 5.793883 4.688065 3.508696 35 H 6.794834 8.062222 8.387445 7.527390 6.153651 36 H 2.941244 4.260787 5.276457 5.282060 4.283110 37 H 1.085931 2.137005 3.392463 3.874767 3.403109 38 H 2.151526 1.085299 2.155802 3.407501 3.875732 39 H 3.874449 3.407823 2.155227 1.085321 2.151486 40 H 3.396135 3.875240 3.398745 2.147588 1.084779 41 H 8.201966 8.985510 8.615228 7.358221 6.388279 42 H 11.868269 12.855839 12.693153 11.502681 10.395150 43 H 10.993692 12.148592 12.261448 11.228433 9.972927 44 H 7.021747 8.176051 8.501340 7.742159 6.515246 45 H 5.322374 6.427424 6.749046 6.053761 4.868571 46 H 6.428780 7.406670 7.269185 6.098792 4.871865 47 H 6.816181 7.962555 8.092212 7.104330 5.793861 48 H 7.825648 8.918370 8.900332 7.774128 6.497376 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572131 5.487622 6.306522 7.116428 7.182426 33 H 2.989142 3.376599 3.750653 3.806901 3.456194 34 H 3.193788 3.607875 4.995330 5.875792 5.633263 35 H 2.757319 4.045269 5.007603 5.056815 4.096107 36 H 7.272099 8.299668 9.595234 10.015080 9.187257 37 H 8.270041 9.082745 10.454867 11.094236 10.446582 38 H 9.986497 10.564027 11.949703 12.776140 12.311384 39 H 8.112313 8.152027 9.440281 10.571890 10.548620 40 H 5.868547 6.111781 7.458594 8.461051 8.292917 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711105 3.937605 4.861577 4.910491 3.989951 45 H 3.451619 4.469042 5.685057 6.099217 5.399184 46 H 3.329291 3.690794 4.799170 5.505153 5.269618 47 H 4.014978 4.757440 5.695003 6.019985 5.451385 48 H 2.668012 3.212584 3.980743 4.301828 3.906032 31 32 33 34 35 31 C 0.000000 32 H 6.463385 0.000000 33 H 3.022464 4.157390 0.000000 34 H 4.431286 4.800927 4.800501 0.000000 35 H 2.815085 7.094961 4.787352 3.515849 0.000000 36 H 7.816564 8.574934 8.517401 5.223087 5.213509 37 H 9.066197 8.095200 9.154555 5.585867 6.807104 38 H 10.965279 8.789612 10.749034 6.965485 8.935791 39 H 9.403905 7.110504 9.319444 4.984937 8.067204 40 H 7.094225 6.256580 7.433090 2.744051 5.604784 41 H 3.370409 5.086428 3.914017 3.164220 4.529088 42 H 3.392302 7.889628 4.569088 6.930103 6.067458 43 H 2.136292 7.998866 4.032695 6.554414 4.565063 44 H 2.767163 5.160362 2.733614 3.624625 2.602196 45 H 4.082677 4.580644 3.813282 2.537699 3.037211 46 H 4.264724 7.234362 6.100083 2.667187 3.062578 47 H 4.444977 8.479268 6.765052 3.925978 2.525918 48 H 3.092717 7.761715 5.617970 3.760541 2.483232 36 37 38 39 40 36 H 0.000000 37 H 2.331488 0.000000 38 H 4.731338 2.467753 0.000000 39 H 6.295895 4.959993 4.299970 0.000000 40 H 4.746370 4.296841 4.960486 2.483284 0.000000 41 H 8.201643 8.748485 10.022767 7.305196 5.428823 42 H 11.083546 12.178803 13.847284 11.549630 9.483941 43 H 9.693873 11.090007 13.060539 11.511179 9.210381 44 H 5.999122 7.018005 8.976387 8.269891 6.089076 45 H 4.751756 5.402292 7.237649 6.645788 4.582096 46 H 5.825600 6.874993 8.440010 6.317882 3.972613 47 H 5.437345 7.020338 8.906508 7.508477 5.106541 48 H 6.734299 8.116847 9.916882 8.030216 5.641308 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423665 5.905289 4.471887 0.000000 45 H 4.544702 7.154028 6.047132 1.775764 0.000000 46 H 3.528997 6.471912 6.104939 4.763974 4.384907 47 H 4.924733 6.946597 6.033074 4.946497 4.832007 48 H 3.566064 5.209499 4.607706 4.432808 4.734090 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344462 0.0740669 0.0661390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9223367666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8679897185 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000540 0.000224 -0.000339 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156633 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003362 0.000003539 -0.000029259 2 9 0.000002029 0.000000625 -0.000004456 3 9 0.000007226 -0.000000250 -0.000003880 4 8 0.000000978 0.000002324 -0.000013827 5 7 0.000002744 0.000005773 0.000003666 6 7 -0.000000570 0.000002174 -0.000005207 7 7 0.000005736 0.000003858 0.000000992 8 7 -0.000005784 0.000011779 0.000003918 9 7 0.035479949 -0.020821998 0.031758236 10 6 -0.000003224 0.000001026 -0.000001012 11 6 -0.000003837 -0.000003909 0.000003832 12 6 -0.000006002 -0.000005674 0.000001959 13 6 -0.000001335 -0.000011786 0.000001241 14 6 0.000001111 -0.000007702 -0.000001514 15 6 -0.000002631 0.000004033 -0.000003400 16 6 -0.000023210 0.000009198 0.000000152 17 6 0.000029119 -0.000005072 -0.000004578 18 6 -0.000042315 0.000006453 -0.000007664 19 6 -0.034523660 0.020264770 -0.030903876 20 6 0.000093255 -0.000048212 0.000084000 21 6 -0.000080097 0.000050386 -0.000152972 22 6 0.000460766 -0.000214314 -0.000206671 23 6 -0.001132595 0.000663999 -0.001017585 24 6 -0.000087065 -0.000008077 0.000546446 25 6 -0.000143460 0.000079958 -0.000051957 26 6 0.000006128 0.000005875 0.000004681 27 6 -0.000001953 -0.000000962 -0.000002166 28 6 -0.000005951 0.000002376 0.000004226 29 6 0.000002038 -0.000000353 -0.000000586 30 6 -0.000000472 0.000000223 0.000000085 31 6 -0.000001557 0.000000402 0.000001396 32 1 -0.000001059 0.000001268 0.000001217 33 1 -0.000001190 0.000000554 0.000001208 34 1 -0.000004446 -0.000003017 0.000015710 35 1 0.000003564 0.000003126 0.000001381 36 1 0.000003205 -0.000001318 -0.000003833 37 1 -0.000013880 0.000006230 -0.000014365 38 1 -0.000011286 0.000002165 0.000018177 39 1 0.000014716 -0.000004036 -0.000013674 40 1 -0.000014860 0.000006328 -0.000006586 41 1 0.000000196 0.000001002 0.000001976 42 1 0.000000923 0.000000697 0.000000033 43 1 0.000000265 -0.000000059 -0.000000328 44 1 -0.000000231 -0.000000866 -0.000001171 45 1 -0.000001807 -0.000001170 -0.000001387 46 1 0.000000711 -0.000000575 0.000001090 47 1 0.000001039 0.000000804 0.000000121 48 1 0.000002139 -0.000001596 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035479949 RMS 0.006044979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970957 RMS 0.003224535 Search for a local minimum. Step number 162 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313772 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06712 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86062 -0.00001 0.00000 -0.00001 -0.00001 1.86061 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91482 -0.00001 0.00000 -0.00001 -0.00001 1.91481 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91561 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98113 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15484 -0.00001 0.00000 -0.00001 -0.00001 2.15484 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92690 A43 2.11210 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20937 0.00001 0.00000 0.00001 0.00001 2.20938 A48 2.11737 0.00004 0.00000 0.00004 0.00004 2.11741 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08916 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07661 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09497 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08017 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09230 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10435 0.00000 0.00000 0.00000 0.00000 -3.10435 D5 1.19064 -0.00000 0.00000 -0.00000 -0.00000 1.19064 D6 -0.92743 0.00000 0.00000 0.00000 0.00000 -0.92743 D7 -3.03093 -0.00000 0.00000 -0.00000 -0.00000 -3.03093 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04818 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03834 0.00000 0.00000 0.00000 0.00000 -3.03834 D13 0.10617 0.00000 0.00000 0.00000 0.00000 0.10617 D14 -1.58785 0.00000 0.00000 0.00000 0.00000 -1.58785 D15 2.55514 0.00000 0.00000 0.00000 0.00000 2.55514 D16 0.50289 0.00000 0.00000 0.00000 0.00000 0.50289 D17 1.42457 0.00000 0.00000 0.00000 0.00000 1.42457 D18 -0.71562 0.00000 0.00000 0.00000 0.00000 -0.71562 D19 -2.76788 0.00000 0.00000 0.00000 0.00000 -2.76788 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13210 0.00000 0.00000 0.00000 0.00000 3.13211 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88147 0.00000 0.00000 0.00000 0.00000 0.88147 D31 3.00791 0.00000 0.00000 0.00000 0.00000 3.00791 D32 -1.16130 0.00000 0.00000 0.00000 0.00000 -1.16129 D33 3.01139 0.00000 0.00000 0.00000 0.00000 3.01139 D34 -1.14535 -0.00000 0.00000 -0.00000 -0.00000 -1.14535 D35 0.96862 0.00000 0.00000 0.00000 0.00000 0.96862 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 -0.00000 0.00000 -0.00000 -0.00000 0.95379 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04597 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04912 0.00000 0.00000 0.00000 0.00000 -0.04911 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02704 0.00000 0.00000 0.00000 0.00000 2.02704 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15170 0.00000 0.00000 0.00000 0.00000 -2.15169 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99807 -0.00000 0.00000 -0.00000 -0.00000 0.99807 D55 3.09732 -0.00000 0.00000 -0.00000 -0.00000 3.09731 D56 -1.08692 -0.00000 0.00000 -0.00000 -0.00000 -1.08693 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97839 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33590 0.00001 0.00000 0.00001 0.00001 2.33591 D64 -0.80309 0.00001 0.00000 0.00001 0.00001 -0.80308 D65 -1.81559 0.00001 0.00000 0.00001 0.00001 -1.81559 D66 1.32860 0.00001 0.00000 0.00001 0.00001 1.32861 D67 0.27335 0.00001 0.00000 0.00001 0.00001 0.27336 D68 -2.86564 0.00001 0.00000 0.00001 0.00001 -2.86564 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D71 3.09570 0.00000 0.00000 0.00000 0.00000 3.09570 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84644 0.00000 0.00000 0.00000 0.00000 2.84645 D74 -0.29461 0.00000 0.00000 0.00000 0.00000 -0.29461 D75 -0.30998 0.00000 0.00000 0.00000 0.00000 -0.30997 D76 2.83215 0.00000 0.00000 0.00000 0.00000 2.83216 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03709 0.00000 0.00000 0.00000 0.00000 -0.03709 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00331 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01024 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09791 -0.00000 0.00000 -0.00000 -0.00000 -3.09791 D102 0.02891 -0.00000 0.00000 -0.00000 -0.00000 0.02891 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09503 0.00000 0.00000 0.00000 0.00000 3.09503 D107 -3.13108 0.00000 0.00000 0.00000 0.00000 -3.13108 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.973460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997927 7.962962 6.676667 2 9 0 -2.063838 10.764013 2.811911 3 9 0 2.428998 9.543952 0.019770 4 8 0 1.047243 8.399891 4.456441 5 7 0 1.088192 11.116877 5.117327 6 7 0 2.050754 10.815840 6.012769 7 7 0 2.794658 12.357280 4.528952 8 7 0 -0.522699 7.364911 6.468725 9 7 0 3.816366 4.330719 11.958501 10 6 0 3.047747 11.587714 5.618712 11 6 0 1.552916 12.026286 4.237324 12 6 0 -0.156726 10.396799 5.118830 13 6 0 -0.093858 9.162175 4.175725 14 6 0 -1.386045 8.299067 4.349928 15 6 0 -1.353648 7.072845 3.430742 16 6 0 -1.511717 7.858368 5.779740 17 6 0 -2.202976 7.296501 8.044326 18 6 0 -0.885293 7.047653 7.757227 19 6 0 3.018600 4.799094 11.244212 20 6 0 0.115907 6.480775 8.667206 21 6 0 -0.085695 6.465931 10.054519 22 6 0 0.860892 5.913553 10.902559 23 6 0 2.039177 5.369640 10.371887 24 6 0 2.255950 5.390322 8.987725 25 6 0 1.300805 5.941771 8.147300 26 6 0 0.035764 9.647530 2.741025 27 6 0 1.180708 9.352842 2.001630 28 6 0 1.317952 9.841628 0.709843 29 6 0 0.344722 10.630070 0.110784 30 6 0 -0.802655 10.931719 0.838462 31 6 0 -0.936675 10.439792 2.127497 32 1 0 3.992929 11.600283 6.143404 33 1 0 0.957211 12.408742 3.420413 34 1 0 0.910669 8.008443 5.338764 35 1 0 -2.250694 8.920726 4.099958 36 1 0 -2.741227 7.101295 8.961009 37 1 0 -0.981313 6.910310 10.478372 38 1 0 0.703776 5.907084 11.976416 39 1 0 3.171403 4.971710 8.581951 40 1 0 1.460619 5.955387 7.074441 41 1 0 1.963529 8.753098 2.449256 42 1 0 0.489278 10.996724 -0.899747 43 1 0 -1.595865 11.543302 0.421191 44 1 0 -0.966861 11.065653 4.822792 45 1 0 -0.325277 10.072054 6.147355 46 1 0 -0.460272 6.479587 3.636714 47 1 0 -2.236889 6.447544 3.586719 48 1 0 -1.327972 7.382548 2.382682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863615 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635053 4.239384 4.785622 0.000000 5 N 5.392133 3.921065 5.500631 2.796509 0.000000 6 N 5.836853 5.213256 6.138143 3.044010 1.348689 7 N 7.581343 5.393673 5.327405 4.326621 2.190162 8 N 2.554928 5.225063 7.419553 2.754122 4.300987 9 N 9.355509 12.634246 13.100988 8.972575 10.014815 10 C 7.127992 5.889390 5.992325 3.938922 2.076759 11 C 6.570478 4.087303 4.971646 3.668033 1.348109 12 C 4.052511 3.015593 5.780461 2.424035 1.438171 13 C 4.015774 2.882133 4.876733 1.400711 2.470773 14 C 2.850412 2.983430 5.903775 2.437705 3.827637 15 C 3.745930 3.809467 5.661229 2.928717 5.016108 16 C 1.739034 4.189942 7.179671 2.931321 4.220924 17 C 1.716568 6.278627 9.534134 4.965311 5.830470 18 C 2.543348 6.297336 8.779765 4.056899 5.236630 19 C 8.189696 11.511521 12.200386 7.932580 9.009970 20 C 3.981844 7.575083 9.461057 4.720268 5.919494 21 C 4.704474 8.651123 10.793243 6.030111 6.883689 22 C 6.078546 9.876213 11.579026 6.911515 7.784289 23 C 6.764050 10.153187 11.168848 6.720033 7.845094 24 C 6.289887 9.256230 9.884676 5.572343 7.009784 25 C 4.972632 7.939849 8.961321 4.441743 6.000638 26 C 5.246936 2.379051 3.625400 2.349968 2.985531 27 C 6.422517 3.629743 2.350005 2.636669 3.581612 28 C 7.599947 4.087296 1.341356 4.023542 4.594014 29 C 7.835662 3.621490 2.352051 4.934772 5.084801 30 C 6.907777 2.348022 3.611058 4.787697 4.681695 31 C 5.574800 1.357954 4.070970 3.677106 3.673910 32 H 7.898515 6.962946 6.646298 4.665343 3.118335 33 H 6.783161 3.493156 4.683754 4.141540 2.136724 34 H 4.131486 4.777640 5.740629 0.974874 3.121363 35 H 2.848701 2.256477 6.239861 3.357788 4.123867 36 H 2.454910 7.189281 10.613367 6.027437 6.750055 37 H 4.430324 8.648556 11.311439 6.526680 7.121718 38 H 6.783551 10.734877 12.616045 7.929822 8.621880 39 H 7.116061 9.708340 9.734860 5.769255 7.355709 40 H 4.905834 7.328972 7.973954 3.605607 5.532628 41 H 6.565925 4.516080 2.597020 2.234531 3.670459 42 H 8.875042 4.510982 2.592020 5.978596 6.048001 43 H 7.342724 2.557701 4.511990 5.757629 5.425836 44 H 4.145935 2.310408 6.075891 3.361119 2.076685 45 H 3.445504 3.824472 6.738860 2.745748 2.037280 46 H 4.228641 4.648443 5.551622 2.575290 5.108269 47 H 3.524691 4.388870 6.639381 3.918367 5.933094 48 H 4.643699 3.487125 4.936582 3.313172 5.221240 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328910 6.300105 0.000000 9 N 8.973623 10.984888 7.627021 0.000000 10 C 1.321009 1.357889 5.594879 9.666833 0.000000 11 C 2.205726 1.317773 5.569178 11.133801 2.082090 12 C 2.418199 3.591950 3.338936 9.968143 3.454968 13 C 3.272415 4.321689 2.944811 9.960142 4.223167 14 C 4.572830 5.829188 2.471299 10.035101 5.664232 15 C 5.680389 6.807331 3.163087 10.342677 6.674093 16 C 4.635961 6.352129 1.302443 8.888750 5.892594 17 C 5.882787 7.933831 2.304458 7.768469 7.201958 18 C 5.085542 7.221907 1.375632 6.865715 6.376065 19 C 8.031560 10.112915 6.475298 1.168766 8.816601 20 C 5.438975 7.670343 2.454146 5.398960 6.630974 21 C 6.310457 8.575333 3.722507 4.838425 7.465086 22 C 7.025541 9.267358 4.866174 3.514997 8.055897 23 C 6.975897 9.139899 5.077301 2.599058 7.891408 24 C 6.191019 8.289112 4.238544 3.518972 7.098229 25 C 5.373564 7.515504 2.857990 4.842395 6.428237 26 C 4.016147 4.260390 4.406584 11.292622 4.595372 27 C 4.357358 4.244860 5.177683 11.458956 4.643680 28 C 5.441242 4.805701 6.533518 12.772803 5.489809 29 C 6.146420 5.339069 7.199799 13.860106 6.209726 30 C 5.910060 5.347205 6.670858 13.731854 6.173063 31 C 4.915432 4.833900 5.335966 12.512426 5.420510 32 H 2.098681 2.148337 6.199605 9.310912 1.081124 33 H 3.233185 2.146560 6.076395 12.096618 3.142762 34 H 3.104119 4.808076 1.935326 8.111081 4.178116 35 H 5.074717 6.119601 3.319275 10.937737 6.123146 36 H 6.741887 8.826921 3.347065 7.724188 8.050536 37 H 6.662448 8.906349 4.061312 5.644714 7.856700 38 H 7.840620 10.071819 5.827877 3.489050 8.842180 39 H 6.481543 8.432994 4.882573 3.496847 7.250350 40 H 5.009931 7.017365 2.507429 5.660666 6.030027 41 H 4.118390 4.243353 4.925904 10.649704 4.388169 42 H 7.088991 6.052822 8.276989 14.860675 7.027470 43 H 6.715115 6.067367 7.428546 14.643193 6.969887 44 H 3.253375 3.987940 4.074539 10.915903 4.125908 45 H 2.493362 4.192313 2.733290 9.158905 3.735503 46 H 5.545626 6.777753 2.967825 9.599969 6.505957 47 H 6.584194 7.818520 3.476488 10.545595 7.647073 48 H 6.031651 6.808121 4.164676 11.290447 6.877661 11 12 13 14 15 11 C 0.000000 12 C 2.520944 0.000000 13 C 3.304360 1.554895 0.000000 14 C 4.747877 2.550082 1.563665 0.000000 15 C 5.799592 3.915473 2.550954 1.532831 0.000000 16 C 5.398385 2.952361 2.506611 1.501456 2.481898 17 C 7.139387 4.728373 4.784891 3.914216 4.696438 18 C 6.566686 4.325358 4.233760 3.664216 4.351834 19 C 10.172365 8.884666 8.870591 8.898419 9.237792 20 C 7.241653 5.291553 5.235199 4.919445 5.470895 21 C 8.212330 6.310134 6.467613 6.131367 6.771298 22 C 9.070268 7.388271 7.530962 7.326417 7.878844 23 C 9.065332 7.595322 7.571366 7.521813 7.911488 24 C 8.191251 6.771570 6.550101 6.575263 6.836676 25 C 7.236905 5.580618 5.299952 5.214983 5.529138 26 C 3.193610 2.500483 1.520111 2.535441 3.005857 27 C 3.504878 3.549015 2.527362 3.634991 3.696445 28 C 4.155847 4.682100 3.803578 4.789709 4.712420 29 C 4.520784 5.038491 4.344055 5.138042 5.153681 30 C 4.277739 4.361756 3.843306 4.427368 4.681283 31 C 3.628553 3.091641 2.556928 3.118307 3.634370 32 H 3.125425 4.440468 5.149560 6.561094 7.512797 33 H 1.080963 2.858914 3.495060 4.821232 5.814806 34 H 4.215296 2.625252 1.921674 2.517371 3.105321 35 H 4.912314 2.757100 2.171631 1.093875 2.160372 36 H 8.062779 5.683514 5.844205 4.953105 5.701757 37 H 8.458500 6.446723 6.751432 6.296848 7.059330 38 H 9.902485 8.241631 8.490148 8.261492 8.866821 39 H 8.441702 7.245773 6.901938 7.053485 7.171178 40 H 6.701759 5.115306 4.593739 4.584681 4.737652 41 H 3.752273 3.784688 2.716778 3.877931 3.845806 42 H 5.346103 6.082804 5.428262 6.193002 6.127506 43 H 4.971012 5.045137 4.692794 5.099417 5.394539 44 H 2.759504 1.091478 2.191817 2.837837 4.246166 45 H 3.315849 1.091665 2.183749 2.738514 4.175258 46 H 5.931234 4.199209 2.760628 2.162460 1.092016 47 H 6.775565 4.719223 3.508380 2.175904 1.093365 48 H 5.770920 4.236040 2.811603 2.171045 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227133 1.371363 0.000000 19 C 7.729385 6.613710 5.696970 0.000000 20 C 3.589482 2.535863 1.466906 4.230206 0.000000 21 C 4.716584 3.035392 2.501062 3.718919 1.401964 22 C 5.971169 4.412406 3.772063 2.452437 2.423540 23 C 6.315887 5.208281 4.266696 1.430295 2.799915 24 C 5.529714 4.940196 3.758761 2.454164 2.423139 25 C 4.145958 3.757975 2.480758 3.721209 1.401718 26 C 3.850920 6.218062 5.724508 10.232734 6.719701 27 C 4.874086 7.224404 6.535223 10.466125 7.335698 28 C 6.135487 8.524626 7.894695 11.802216 8.721231 29 C 6.577671 8.974660 8.533155 12.849246 9.512169 30 C 5.862122 8.191469 7.934866 12.668493 9.052286 31 C 4.509246 6.818552 6.572907 11.426993 7.716834 32 H 6.665981 7.779799 6.864978 8.557086 6.900017 33 H 5.689282 7.583031 7.137510 11.107110 7.960994 34 H 2.466766 4.185893 3.161892 7.043977 3.747524 35 H 2.120461 4.265960 4.329935 9.787424 5.693322 36 H 3.493613 1.080800 2.212795 6.609747 2.938466 37 H 4.822582 2.750670 2.726301 4.587270 2.160721 38 H 6.864016 5.083406 4.650548 2.668740 3.409631 39 H 6.173880 5.880275 4.631036 2.672224 3.408900 40 H 3.759304 4.020098 2.676293 4.599055 2.149694 41 H 4.895917 7.126447 6.260902 9.700442 6.873141 42 H 7.646489 10.046706 9.613938 13.866644 10.585829 43 H 6.503834 8.747347 8.633260 13.561541 9.826296 44 H 3.391061 5.110065 4.976132 9.817754 6.080544 45 H 2.538343 3.850706 3.471642 8.059998 4.409259 46 H 2.756652 4.809512 4.181144 8.532329 5.063382 47 H 2.706592 4.537856 4.424938 9.432643 5.598937 48 H 3.435137 5.729507 5.403134 10.202629 6.511008 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788958 2.426220 1.401186 0.000000 25 C 2.415495 2.790300 2.412740 1.386619 0.000000 26 C 7.976499 9.012994 8.974634 7.878725 6.675387 27 C 8.647951 9.547645 9.309353 8.103285 7.029870 28 C 10.034368 10.932984 10.671173 9.445491 8.397913 29 C 10.789031 11.788739 11.654764 10.483694 9.353065 30 C 10.266109 11.368176 11.397320 10.318557 9.096331 31 C 8.908054 10.035925 10.125813 9.096853 7.840697 32 H 7.635023 8.049727 7.779340 7.047757 6.578897 33 H 8.967499 9.908545 9.952015 9.052067 8.017683 34 H 5.060675 5.945322 5.793887 4.688204 3.508733 35 H 6.794854 8.062285 8.387508 7.527540 6.153722 36 H 2.941310 4.260941 5.276501 5.282038 4.283065 37 H 1.085935 2.137096 3.392397 3.874566 3.402944 38 H 2.151571 1.085309 2.155610 3.407133 3.875536 39 H 3.874254 3.407455 2.155030 1.085331 2.151528 40 H 3.395970 3.875037 3.398673 2.147675 1.084782 41 H 8.201859 8.985386 8.615195 7.358353 6.388307 42 H 11.868219 12.855782 12.693147 11.502824 10.395200 43 H 10.993695 12.148613 12.261483 11.228586 9.972993 44 H 7.021743 8.176086 8.501369 7.742258 6.515277 45 H 5.322354 6.427448 6.749074 6.053845 4.868589 46 H 6.428742 7.406644 7.269235 6.098990 4.871963 47 H 6.816188 7.962595 8.092287 7.104519 5.793961 48 H 7.825633 8.918373 8.900387 7.774321 6.497471 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572126 5.487611 6.306502 7.116406 7.182410 33 H 2.989134 3.376599 3.750653 3.806896 3.456182 34 H 3.193794 3.607879 4.995334 5.875798 5.633271 35 H 2.757324 4.045272 5.007612 5.056832 4.096128 36 H 7.272084 8.299638 9.595213 10.015080 9.187272 37 H 8.270028 9.082701 10.454828 11.094227 10.446603 38 H 9.986472 10.563951 11.949624 12.776100 12.311389 39 H 8.112456 8.152165 9.440417 10.572031 10.548766 40 H 5.868614 6.111829 7.458642 8.461112 8.292992 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711104 3.937604 4.861580 4.910499 3.989960 45 H 3.451617 4.469037 5.685054 6.099219 5.399191 46 H 3.329290 3.690787 4.799164 5.505153 5.269622 47 H 4.014980 4.757440 5.695009 6.019997 5.451401 48 H 2.668019 3.212589 3.980751 4.301839 3.906044 31 32 33 34 35 31 C 0.000000 32 H 6.463377 0.000000 33 H 3.022449 4.157388 0.000000 34 H 4.431295 4.800947 4.800508 0.000000 35 H 2.815104 7.094965 4.787347 3.515838 0.000000 36 H 7.816576 8.574885 8.517373 5.223018 5.213518 37 H 9.066221 8.095115 9.154530 5.585791 6.807148 38 H 10.965296 8.789486 10.748999 6.965409 8.935856 39 H 9.404052 7.110513 9.319526 4.985070 8.067349 40 H 7.094305 6.256539 7.433111 2.744095 5.604875 41 H 3.370408 5.086419 3.914020 3.164220 4.529083 42 H 3.392303 7.889602 4.569085 6.930109 6.067476 43 H 2.136292 7.998849 4.032680 6.554423 4.565088 44 H 2.767170 5.160365 2.733607 3.624622 2.602197 45 H 4.082683 4.580656 3.813280 2.537690 3.037206 46 H 4.264729 7.234364 6.100076 2.667181 3.062575 47 H 4.444990 8.479269 6.765044 3.925964 2.525913 48 H 3.092729 7.761721 5.617969 3.760543 2.483233 36 37 38 39 40 36 H 0.000000 37 H 2.331558 0.000000 38 H 4.731476 2.467817 0.000000 39 H 6.295873 4.959802 4.299593 0.000000 40 H 4.746341 4.296703 4.960292 2.483342 0.000000 41 H 8.201593 8.748410 10.022652 7.305327 5.428853 42 H 11.083548 12.178794 13.847238 11.549769 9.484000 43 H 9.693904 11.090049 13.060571 11.511327 9.210462 44 H 5.999113 7.018025 8.976424 8.269985 6.089122 45 H 4.751722 5.402288 7.237670 6.645866 4.582124 46 H 5.825581 6.874976 8.439988 6.318079 3.972729 47 H 5.437347 7.020364 8.906549 7.508665 5.106661 48 H 6.734299 8.116858 9.916891 8.030408 5.641421 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423660 5.905298 4.471899 0.000000 45 H 4.544691 7.154031 6.047141 1.775764 0.000000 46 H 3.528983 6.471912 6.104946 4.763971 4.384901 47 H 4.924725 6.946611 6.033095 4.946492 4.831997 48 H 3.566065 5.209511 4.607720 4.432810 4.734089 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342996 0.0740129 0.0660863 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0360910136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9817249151 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245592 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002125 -0.000012213 0.000003841 2 9 -0.000000829 -0.000001260 0.000000508 3 9 -0.000000643 0.000001416 0.000001847 4 8 -0.000003600 -0.000007993 0.000000374 5 7 -0.000004303 0.000003248 0.000002640 6 7 0.000000578 -0.000002602 -0.000000301 7 7 -0.000002781 -0.000000231 0.000000685 8 7 0.000002041 -0.000001054 -0.000000458 9 7 -0.009856536 0.005785963 -0.008822854 10 6 -0.000000351 0.000000555 0.000001317 11 6 -0.000000102 0.000001696 -0.000000367 12 6 0.000000264 -0.000001779 0.000000110 13 6 0.000003280 -0.000002385 -0.000001106 14 6 -0.000000462 -0.000004132 -0.000004098 15 6 -0.000004483 -0.000001600 -0.000000248 16 6 0.000008630 0.000000718 0.000000669 17 6 -0.000006216 0.000007256 0.000002542 18 6 0.000010972 -0.000006472 0.000000200 19 6 0.009590182 -0.005629538 0.008586771 20 6 -0.000025669 0.000015015 -0.000023212 21 6 0.000018234 -0.000021804 0.000041268 22 6 -0.000128449 0.000060211 0.000057429 23 6 0.000314295 -0.000184635 0.000282976 24 6 0.000024217 0.000002443 -0.000151484 25 6 0.000043944 -0.000013749 0.000015306 26 6 0.000002869 0.000005326 0.000001438 27 6 -0.000000633 -0.000002895 -0.000000567 28 6 0.000002746 0.000000359 -0.000000654 29 6 0.000000130 0.000000248 0.000000208 30 6 0.000000585 -0.000000244 -0.000000237 31 6 0.000001064 0.000000184 -0.000000425 32 1 -0.000001293 0.000001238 0.000001300 33 1 -0.000001029 0.000001194 0.000000973 34 1 0.000004624 0.000007714 -0.000000881 35 1 0.000003023 0.000004547 0.000001532 36 1 -0.000001440 0.000000078 0.000000151 37 1 0.000002227 -0.000004296 0.000003555 38 1 0.000001803 -0.000001522 -0.000005233 39 1 -0.000003544 0.000002251 0.000004359 40 1 0.000004269 -0.000002694 0.000001941 41 1 0.000001217 0.000001386 0.000000307 42 1 0.000000913 0.000000639 0.000000348 43 1 0.000000446 -0.000000114 -0.000000178 44 1 -0.000000945 -0.000001252 -0.000001586 45 1 -0.000000619 0.000001819 0.000000835 46 1 0.000000870 -0.000000435 -0.000000127 47 1 0.000000769 -0.000000641 -0.000001793 48 1 0.000001861 0.000000039 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856536 RMS 0.001679398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438417 RMS 0.000895832 Search for a local minimum. Step number 163 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313844 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06712 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86062 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93616 A28 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98113 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14721 A41 2.15484 0.00000 0.00000 0.00001 0.00001 2.15485 A42 1.92690 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11210 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20938 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11741 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08916 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07661 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09230 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00845 D4 -3.10435 -0.00000 0.00000 -0.00000 -0.00000 -3.10435 D5 1.19064 -0.00000 0.00000 -0.00002 -0.00002 1.19062 D6 -0.92743 -0.00001 0.00000 -0.00002 -0.00002 -0.92745 D7 -3.03093 -0.00000 0.00000 -0.00001 -0.00001 -3.03094 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04818 -0.00000 0.00000 -0.00000 -0.00000 3.04817 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03834 0.00000 0.00000 0.00000 0.00000 -3.03834 D13 0.10617 0.00000 0.00000 0.00000 0.00000 0.10618 D14 -1.58785 0.00000 0.00000 0.00001 0.00001 -1.58784 D15 2.55514 0.00000 0.00000 0.00001 0.00001 2.55515 D16 0.50289 0.00000 0.00000 0.00001 0.00001 0.50290 D17 1.42457 0.00000 0.00000 0.00000 0.00000 1.42457 D18 -0.71562 0.00000 0.00000 0.00000 0.00000 -0.71562 D19 -2.76788 0.00000 0.00000 0.00000 0.00000 -2.76788 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13211 0.00000 0.00000 0.00001 0.00001 3.13211 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88147 -0.00000 0.00000 -0.00000 -0.00000 0.88147 D31 3.00791 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 -0.00000 0.00000 -0.00000 -0.00000 -1.16130 D33 3.01139 -0.00000 0.00000 -0.00000 -0.00000 3.01139 D34 -1.14535 0.00000 0.00000 0.00000 0.00000 -1.14535 D35 0.96862 -0.00000 0.00000 -0.00000 -0.00000 0.96862 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 0.00000 0.00000 0.00000 0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04597 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04911 0.00000 0.00000 0.00001 0.00001 -0.04911 D49 3.13927 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02704 0.00000 0.00000 0.00001 0.00001 2.02705 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15169 0.00000 0.00000 0.00000 0.00000 -2.15169 D53 1.03669 -0.00000 0.00000 -0.00000 -0.00000 1.03669 D54 0.99807 0.00000 0.00000 0.00000 0.00000 0.99807 D55 3.09731 0.00000 0.00000 0.00001 0.00001 3.09732 D56 -1.08693 0.00000 0.00000 0.00001 0.00001 -1.08692 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97839 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10014 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33591 0.00001 0.00000 0.00003 0.00003 2.33594 D64 -0.80308 0.00000 0.00000 0.00002 0.00002 -0.80306 D65 -1.81559 0.00001 0.00000 0.00003 0.00003 -1.81556 D66 1.32861 0.00001 0.00000 0.00002 0.00002 1.32863 D67 0.27336 0.00001 0.00000 0.00003 0.00003 0.27338 D68 -2.86564 0.00001 0.00000 0.00002 0.00002 -2.86562 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D71 3.09570 0.00000 0.00000 0.00000 0.00000 3.09571 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03174 D73 2.84645 0.00001 0.00000 0.00003 0.00003 2.84648 D74 -0.29461 0.00001 0.00000 0.00003 0.00003 -0.29458 D75 -0.30997 0.00001 0.00000 0.00003 0.00003 -0.30994 D76 2.83216 0.00001 0.00000 0.00003 0.00003 2.83219 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03709 0.00000 0.00000 0.00000 0.00000 -0.03709 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01364 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01024 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13776 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09791 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02891 -0.00000 0.00000 -0.00000 -0.00000 0.02890 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03501 D106 3.09503 0.00000 0.00000 0.00000 0.00000 3.09503 D107 -3.13108 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033025 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997386 7.962475 6.677272 2 9 0 -2.063755 10.763640 2.812521 3 9 0 2.428880 9.543878 0.019931 4 8 0 1.047620 8.399704 4.456731 5 7 0 1.088458 11.116684 5.117637 6 7 0 2.051118 10.815685 6.012989 7 7 0 2.794798 12.357189 4.529126 8 7 0 -0.522122 7.364613 6.469160 9 7 0 3.798890 4.341570 11.942004 10 6 0 3.048032 11.587621 5.618852 11 6 0 1.553050 12.026133 4.237604 12 6 0 -0.156413 10.396533 5.119246 13 6 0 -0.093555 9.161920 4.176123 14 6 0 -1.385679 8.298732 4.350431 15 6 0 -1.353288 7.072519 3.431232 16 6 0 -1.511214 7.858006 5.780247 17 6 0 -2.202319 7.296062 8.044868 18 6 0 -0.884630 7.047316 7.757674 19 6 0 3.019116 4.799299 11.243932 20 6 0 0.116643 6.480512 8.667567 21 6 0 -0.084952 6.465624 10.054955 22 6 0 0.861622 5.913356 10.902957 23 6 0 2.040088 5.369501 10.372106 24 6 0 2.256849 5.390241 8.987739 25 6 0 1.301608 5.941622 8.147501 26 6 0 0.035907 9.647292 2.741416 27 6 0 1.180798 9.352676 2.001909 28 6 0 1.317886 9.841481 0.710112 29 6 0 0.344548 10.629868 0.111154 30 6 0 -0.802776 10.931442 0.838946 31 6 0 -0.936639 10.439497 2.127990 32 1 0 3.993261 11.600236 6.143458 33 1 0 0.957250 12.408568 3.420753 34 1 0 0.911160 8.008254 5.339062 35 1 0 -2.250384 8.920346 4.100540 36 1 0 -2.740504 7.100807 8.961583 37 1 0 -0.980600 6.909911 10.478830 38 1 0 0.704544 5.906841 11.976809 39 1 0 3.172307 4.971735 8.581892 40 1 0 1.461329 5.955308 7.074632 41 1 0 1.963700 8.752977 2.449453 42 1 0 0.488984 10.996538 -0.899388 43 1 0 -1.596063 11.542980 0.421757 44 1 0 -0.966617 11.065340 4.823285 45 1 0 -0.324852 10.071771 6.147784 46 1 0 -0.459862 6.479309 3.637125 47 1 0 -2.236481 6.447165 3.587273 48 1 0 -1.327714 7.382236 2.383175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863588 0.000000 3 F 8.733006 5.428642 0.000000 4 O 4.635089 4.239372 4.785625 0.000000 5 N 5.392181 3.921051 5.500642 2.796505 0.000000 6 N 5.836906 5.213241 6.138155 3.043995 1.348691 7 N 7.581388 5.393669 5.327425 4.326610 2.190159 8 N 2.554934 5.225039 7.419580 2.754156 4.301001 9 N 9.328329 12.607975 13.079631 8.948030 9.991025 10 C 7.128044 5.889380 5.992342 3.938906 2.076759 11 C 6.570522 4.087301 4.971664 3.668032 1.348110 12 C 4.052556 3.015576 5.780465 2.424035 1.438167 13 C 4.015800 2.882118 4.876731 1.400712 2.470770 14 C 2.850414 2.983408 5.903768 2.437712 3.827637 15 C 3.745912 3.809454 5.661217 2.928724 5.016109 16 C 1.739045 4.189918 7.179676 2.931342 4.220939 17 C 1.716554 6.278595 9.534165 4.965366 5.830527 18 C 2.543330 6.297296 8.779797 4.056941 5.236661 19 C 8.188918 11.510762 12.199902 7.931948 9.009344 20 C 3.981793 7.575017 9.461092 4.720292 5.919503 21 C 4.704422 8.651095 10.793364 6.030215 6.883775 22 C 6.078425 9.876145 11.579173 6.911610 7.784343 23 C 6.763983 10.153107 11.168890 6.720028 7.845071 24 C 6.289804 9.256044 9.884528 5.572175 7.009634 25 C 4.972603 7.939744 8.961271 4.441673 6.000564 26 C 5.246946 2.379048 3.625395 2.349967 2.985532 27 C 6.422531 3.629743 2.350001 2.636673 3.581621 28 C 7.599950 4.087297 1.341352 4.023546 4.594025 29 C 7.835650 3.621492 2.352049 4.934773 5.084807 30 C 6.907758 2.348026 3.611055 4.787696 4.681696 31 C 5.574790 1.357955 4.070966 3.677102 3.673906 32 H 7.898570 6.962936 6.646314 4.665324 3.118335 33 H 6.783201 3.493165 4.683774 4.141547 2.136726 34 H 4.131542 4.777623 5.740625 0.974865 3.121346 35 H 2.848698 2.256448 6.239845 3.357793 4.123864 36 H 2.454901 7.189249 10.613400 6.027496 6.750121 37 H 4.430256 8.648511 11.311539 6.526778 7.121820 38 H 6.783437 10.734810 12.616192 7.929920 8.621954 39 H 7.115983 9.708149 9.734699 5.769074 7.355534 40 H 4.905789 7.328838 7.973882 3.605500 5.532509 41 H 6.565952 4.516080 2.597016 2.234540 3.670472 42 H 8.875026 4.510985 2.592019 5.978598 6.048008 43 H 7.342696 2.557706 4.511988 5.757626 5.425834 44 H 4.145969 2.310391 6.075891 3.361120 2.076683 45 H 3.445566 3.824454 6.738865 2.745751 2.037275 46 H 4.228629 4.648434 5.551622 2.575301 5.108273 47 H 3.524661 4.388853 6.639364 3.918378 5.933097 48 H 4.643679 3.487118 4.936559 3.313170 5.221233 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328920 6.300119 0.000000 9 N 8.951094 10.963991 7.600128 0.000000 10 C 1.321009 1.357890 5.594891 9.646309 0.000000 11 C 2.205730 1.317771 5.569196 11.110988 2.082092 12 C 2.418193 3.591944 3.338944 9.942687 3.454962 13 C 3.272405 4.321682 2.944826 9.934576 4.223157 14 C 4.572824 5.829184 2.471300 10.008539 5.664227 15 C 5.680381 6.807328 3.163094 10.316794 6.674087 16 C 4.635973 6.352141 1.302437 8.861702 5.892605 17 C 5.882857 7.933891 2.304478 7.741524 7.202028 18 C 5.085582 7.221943 1.375630 6.838496 6.376107 19 C 8.030983 10.112400 6.474538 1.142307 8.816103 20 C 5.438998 7.670368 2.454108 5.371773 6.631007 21 C 6.310572 8.575447 3.722529 4.812149 7.465215 22 C 7.025633 9.267463 4.866153 3.489652 8.056018 23 C 6.975883 9.139901 5.077241 2.571888 7.891412 24 C 6.190873 8.288968 4.238403 3.493605 7.098090 25 C 5.373491 7.515435 2.857922 4.816101 6.428169 26 C 4.016143 4.260391 4.406597 11.267721 4.595368 27 C 4.357363 4.244870 5.177708 11.435518 4.643686 28 C 5.441251 4.805718 6.533540 12.749894 5.489822 29 C 6.146427 5.339086 7.199809 13.836335 6.209739 30 C 5.910061 5.347216 6.670858 13.706919 6.173070 31 C 4.915427 4.833903 5.335963 12.486986 5.420508 32 H 2.098681 2.148339 6.199618 9.292424 1.081124 33 H 3.233189 2.146559 6.076415 12.073239 3.142764 34 H 3.104086 4.808048 1.935379 8.085938 4.178082 35 H 5.074711 6.119594 3.319271 10.910887 6.123139 36 H 6.741971 8.826992 3.347086 7.698049 8.050621 37 H 6.662591 8.906483 4.061331 5.619677 7.856858 38 H 7.840737 10.071948 5.827864 3.467890 8.842330 39 H 6.481364 8.432814 4.882448 3.475639 7.250172 40 H 5.009811 7.017252 2.507352 5.635570 6.029914 41 H 4.118397 4.243360 4.925943 10.627180 4.388174 42 H 7.089000 6.052843 8.276999 14.837298 7.027486 43 H 6.715114 6.067378 7.428538 14.617862 6.969893 44 H 3.253374 3.987937 4.074538 10.890146 4.125907 45 H 2.493353 4.192303 2.733295 9.133095 3.735494 46 H 5.545620 6.777754 2.967838 9.574858 6.505951 47 H 6.584190 7.818519 3.476494 10.519541 7.647069 48 H 6.031636 6.808111 4.164681 11.264942 6.877647 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304361 1.554896 0.000000 14 C 4.747881 2.550086 1.563669 0.000000 15 C 5.799596 3.915477 2.550957 1.532831 0.000000 16 C 5.398402 2.952377 2.506624 1.501457 2.481894 17 C 7.139441 4.728416 4.784924 3.914220 4.696431 18 C 6.566718 4.325373 4.233775 3.664205 4.351824 19 C 10.171780 8.883963 8.869899 8.897675 9.237084 20 C 7.241667 5.291537 5.235188 4.919407 5.470865 21 C 8.212422 6.310181 6.467669 6.131376 6.771315 22 C 9.070338 7.388274 7.530991 7.326389 7.878842 23 C 9.065322 7.595275 7.571332 7.521758 7.911447 24 C 8.191103 6.771413 6.549932 6.575102 6.836513 25 C 7.236835 5.580537 5.299872 5.214904 5.529068 26 C 3.193616 2.500485 1.520109 2.535439 3.005855 27 C 3.504893 3.549022 2.527364 3.634990 3.696440 28 C 4.155865 4.682105 3.803578 4.789703 4.712410 29 C 4.520799 5.038491 4.344052 5.138030 5.153669 30 C 4.277749 4.361751 3.843300 4.427354 4.681271 31 C 3.628558 3.091635 2.556921 3.118294 3.634361 32 H 3.125427 4.440463 5.149549 6.561087 7.512787 33 H 1.080963 2.858918 3.495068 4.821242 5.814818 34 H 4.215280 2.625245 1.921672 2.517387 3.105340 35 H 4.912312 2.757100 2.171631 1.093876 2.160374 36 H 8.062842 5.683563 5.844241 4.953111 5.701750 37 H 8.458606 6.446779 6.751482 6.296840 7.059318 38 H 9.902574 8.241648 8.490182 8.261466 8.866812 39 H 8.441526 7.245601 6.901761 7.053326 7.171024 40 H 6.701645 5.115184 4.593624 4.584579 4.737572 41 H 3.752288 3.784699 2.716785 3.877936 3.845807 42 H 5.346119 6.082803 5.428259 6.192989 6.127492 43 H 4.971020 5.045129 4.692786 5.099400 5.394525 44 H 2.759505 1.091478 2.191817 2.837838 4.246168 45 H 3.315846 1.091666 2.183752 2.738521 4.175265 46 H 5.931243 4.199215 2.760634 2.162462 1.092016 47 H 6.775570 4.719230 3.508386 2.175908 1.093365 48 H 5.770918 4.236038 2.811599 2.171042 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227115 1.371371 0.000000 19 C 7.728611 6.612959 5.696210 0.000000 20 C 3.589432 2.535836 1.466874 4.229478 0.000000 21 C 4.716575 3.035345 2.501070 3.718272 1.402037 22 C 5.971111 4.412288 3.772011 2.451973 2.423557 23 C 6.315819 5.208233 4.266649 1.429583 2.799899 24 C 5.529572 4.940176 3.758703 2.453705 2.423155 25 C 4.145888 3.757998 2.480758 3.720567 1.401789 26 C 3.850925 6.218082 5.724518 10.232075 6.719694 27 C 4.874095 7.224438 6.535251 10.465546 7.335717 28 C 6.135491 8.524650 7.894718 11.801659 8.721249 29 C 6.577666 8.974665 8.533161 12.848642 9.512166 30 C 5.862111 8.191460 7.934855 12.667824 9.052260 31 C 4.509237 6.818547 6.572894 11.426296 7.716802 32 H 6.665992 7.779877 6.865026 8.556666 6.900063 33 H 5.689301 7.583076 7.137537 11.106503 7.961001 34 H 2.466802 4.185971 3.161953 7.043320 3.747559 35 H 2.120461 4.265951 4.329914 9.786660 5.693272 36 H 3.493623 1.080802 2.212810 6.609030 2.938453 37 H 4.822564 2.750615 2.726313 4.586697 2.160787 38 H 6.863964 5.083301 4.650511 2.668521 3.409664 39 H 6.173746 5.880263 4.630994 2.672014 3.408933 40 H 3.759216 4.020112 2.676295 4.598491 2.149758 41 H 4.895936 7.126499 6.260948 9.699914 6.873184 42 H 7.646483 10.046709 9.613943 13.866058 10.585828 43 H 6.503818 8.747324 8.633238 13.560847 9.826257 44 H 3.391070 5.110089 4.976130 9.817028 6.080510 45 H 2.538364 3.850762 3.471660 8.059268 4.409236 46 H 2.756649 4.809515 4.181146 8.531661 5.063369 47 H 2.706588 4.537835 4.424921 9.431924 5.598901 48 H 3.435132 5.729497 5.403123 10.201937 6.510980 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789163 2.426596 1.401387 0.000000 25 C 2.415680 2.790506 2.412787 1.386545 0.000000 26 C 7.976558 9.013037 8.974612 7.878555 6.675309 27 C 8.648049 9.547746 9.309364 8.103123 7.029807 28 C 10.034464 10.933089 10.671190 9.445332 8.397852 29 C 10.789096 11.788803 11.654761 10.483528 9.352994 30 C 10.266140 11.368189 11.397289 10.318384 9.096247 31 C 8.908076 10.035923 10.125770 9.096676 7.840609 32 H 7.635173 8.049882 7.779357 7.047631 6.578837 33 H 8.967576 9.908598 9.952001 9.051918 8.017614 34 H 5.060790 5.945416 5.793878 4.688040 3.508667 35 H 6.794838 8.062224 8.387442 7.527384 6.153644 36 H 2.941237 4.260784 5.276462 5.282069 4.283119 37 H 1.085931 2.137003 3.392463 3.874767 3.403109 38 H 2.151526 1.085299 2.155803 3.407501 3.875732 39 H 3.874449 3.407823 2.155227 1.085321 2.151485 40 H 3.396135 3.875240 3.398745 2.147588 1.084779 41 H 8.201989 8.985530 8.615229 7.358201 6.388258 42 H 11.868286 12.855853 12.693149 11.502661 10.395130 43 H 10.993703 12.148598 12.261438 11.228409 9.972904 44 H 7.021758 8.176050 8.501309 7.742103 6.515193 45 H 5.322389 6.427426 6.749013 6.053697 4.868508 46 H 6.428786 7.406682 7.269208 6.098824 4.871896 47 H 6.816181 7.962564 8.092240 7.104375 5.793904 48 H 7.825653 8.918380 8.900349 7.774150 6.497397 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572121 5.487613 6.306513 7.116418 7.182416 33 H 2.989150 3.376621 3.750676 3.806917 3.456199 34 H 3.193788 3.607876 4.995331 5.875792 5.633263 35 H 2.757317 4.045265 5.007598 5.056811 4.096104 36 H 7.272106 8.299674 9.595238 10.015085 9.187262 37 H 8.270074 9.082782 10.454903 11.094269 10.446612 38 H 9.986518 10.564053 11.949730 12.776163 12.311402 39 H 8.112275 8.151989 9.440245 10.571854 10.548583 40 H 5.868504 6.111737 7.458554 8.461013 8.292880 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711106 3.937609 4.861582 4.910496 3.989953 45 H 3.451619 4.469045 5.685060 6.099219 5.399186 46 H 3.329294 3.690790 4.799166 5.505151 5.269619 47 H 4.014976 4.757433 5.694994 6.019977 5.451381 48 H 2.668010 3.212574 3.980732 4.301820 3.906030 31 32 33 34 35 31 C 0.000000 32 H 6.463374 0.000000 33 H 3.022464 4.157390 0.000000 34 H 4.431285 4.800910 4.800500 0.000000 35 H 2.815084 7.094958 4.787350 3.515851 0.000000 36 H 7.816571 8.574980 8.517424 5.223099 5.213510 37 H 9.066226 8.095300 9.154614 5.585904 6.807114 38 H 10.965295 8.789675 10.749066 6.965508 8.935795 39 H 9.403867 7.110341 9.319352 4.984895 8.067194 40 H 7.094186 6.256435 7.433001 2.743989 5.604774 41 H 3.370409 5.086421 3.914040 3.164221 4.529084 42 H 3.392302 7.889619 4.569104 6.930104 6.067453 43 H 2.136292 7.998855 4.032694 6.554414 4.565061 44 H 2.767163 5.160364 2.733610 3.624617 2.602195 45 H 4.082677 4.580647 3.813281 2.537688 3.037213 46 H 4.264727 7.234355 6.100093 2.667201 3.062578 47 H 4.444976 8.479263 6.765055 3.925991 2.525917 48 H 3.092719 7.761703 5.617976 3.760549 2.483233 36 37 38 39 40 36 H 0.000000 37 H 2.331468 0.000000 38 H 4.731331 2.467751 0.000000 39 H 6.295907 4.959993 4.299970 0.000000 40 H 4.746383 4.296842 4.960485 2.483283 0.000000 41 H 8.201649 8.748525 10.022798 7.305158 5.428776 42 H 11.083549 12.178836 13.847308 11.549595 9.483905 43 H 9.693878 11.090033 13.060554 11.511143 9.210346 44 H 5.999142 7.018047 8.976402 8.269814 6.088999 45 H 4.751785 5.402344 7.237667 6.645703 4.582003 46 H 5.825585 6.874992 8.440017 6.317923 3.972657 47 H 5.437324 7.020323 8.906508 7.508535 5.106603 48 H 6.734288 8.116848 9.916889 8.030243 5.641335 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423670 5.905294 4.471889 0.000000 45 H 4.544705 7.154031 6.047133 1.775764 0.000000 46 H 3.528992 6.471910 6.104941 4.763974 4.384907 47 H 4.924726 6.946588 6.033072 4.946495 4.832009 48 H 3.566053 5.209491 4.607707 4.432808 4.734091 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344461 0.0740672 0.0661389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9226784017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8683313614 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000540 0.000225 -0.000339 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156634 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003335 0.000003633 -0.000029229 2 9 0.000002037 0.000000639 -0.000004450 3 9 0.000007228 -0.000000247 -0.000003878 4 8 0.000001006 0.000002394 -0.000013785 5 7 0.000002824 0.000005632 0.000003575 6 7 -0.000000593 0.000002212 -0.000005169 7 7 0.000005732 0.000003867 0.000001000 8 7 -0.000005782 0.000011775 0.000003918 9 7 0.035480159 -0.020821465 0.031758376 10 6 -0.000003226 0.000001033 -0.000001008 11 6 -0.000003860 -0.000003862 0.000003868 12 6 -0.000005987 -0.000005590 0.000001971 13 6 -0.000001338 -0.000011694 0.000001262 14 6 0.000001120 -0.000007621 -0.000001468 15 6 -0.000002587 0.000004048 -0.000003414 16 6 -0.000023228 0.000009111 0.000000123 17 6 0.000029089 -0.000005171 -0.000004610 18 6 -0.000042308 0.000006512 -0.000007640 19 6 -0.034523867 0.020264243 -0.030904012 20 6 0.000093257 -0.000048229 0.000083993 21 6 -0.000080062 0.000050462 -0.000152964 22 6 0.000460774 -0.000214306 -0.000206670 23 6 -0.001132602 0.000663990 -0.001017591 24 6 -0.000087075 -0.000008096 0.000546445 25 6 -0.000143508 0.000079856 -0.000051967 26 6 0.000006015 0.000005646 0.000004591 27 6 -0.000001877 -0.000000814 -0.000002107 28 6 -0.000005950 0.000002377 0.000004226 29 6 0.000002045 -0.000000339 -0.000000580 30 6 -0.000000467 0.000000232 0.000000089 31 6 -0.000001577 0.000000367 0.000001382 32 1 -0.000001057 0.000001266 0.000001215 33 1 -0.000001178 0.000000527 0.000001186 34 1 -0.000004477 -0.000003086 0.000015676 35 1 0.000003526 0.000003077 0.000001398 36 1 0.000003207 -0.000001324 -0.000003833 37 1 -0.000013871 0.000006250 -0.000014367 38 1 -0.000011281 0.000002174 0.000018178 39 1 0.000014714 -0.000004039 -0.000013674 40 1 -0.000014853 0.000006347 -0.000006585 41 1 0.000000186 0.000000983 0.000001968 42 1 0.000000921 0.000000693 0.000000031 43 1 0.000000262 -0.000000064 -0.000000330 44 1 -0.000000217 -0.000000846 -0.000001167 45 1 -0.000001828 -0.000001187 -0.000001396 46 1 0.000000718 -0.000000568 0.000001081 47 1 0.000001046 0.000000797 0.000000130 48 1 0.000002127 -0.000001596 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480159 RMS 0.006044981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970973 RMS 0.003224536 Search for a local minimum. Step number 164 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313772 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86062 -0.00001 0.00000 -0.00001 -0.00001 1.86061 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93616 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 -0.00001 0.00000 -0.00001 -0.00001 1.91482 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15484 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11210 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08320 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10780 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09720 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D3 0.00845 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10435 0.00000 0.00000 0.00000 0.00000 -3.10435 D5 1.19062 -0.00000 0.00000 -0.00000 -0.00000 1.19062 D6 -0.92745 0.00000 0.00000 0.00000 0.00000 -0.92745 D7 -3.03094 -0.00000 0.00000 -0.00000 -0.00000 -3.03095 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04817 -0.00000 0.00000 -0.00000 -0.00000 3.04817 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03834 0.00000 0.00000 0.00000 0.00000 -3.03834 D13 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D14 -1.58784 0.00000 0.00000 0.00000 0.00000 -1.58784 D15 2.55515 0.00000 0.00000 0.00000 0.00000 2.55516 D16 0.50290 0.00000 0.00000 0.00000 0.00000 0.50290 D17 1.42457 0.00000 0.00000 0.00000 0.00000 1.42457 D18 -0.71562 0.00000 0.00000 0.00000 0.00000 -0.71562 D19 -2.76788 0.00000 0.00000 0.00000 0.00000 -2.76788 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13420 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88147 0.00000 0.00000 0.00000 0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16130 0.00000 0.00000 0.00000 0.00000 -1.16129 D33 3.01139 0.00000 0.00000 0.00000 0.00000 3.01139 D34 -1.14535 -0.00000 0.00000 -0.00000 -0.00000 -1.14535 D35 0.96862 0.00000 0.00000 0.00000 0.00000 0.96863 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95380 -0.00000 0.00000 -0.00000 -0.00000 0.95379 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04597 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04911 0.00000 0.00000 0.00000 0.00000 -0.04911 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02705 0.00000 0.00000 0.00000 0.00000 2.02705 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15169 0.00000 0.00000 0.00000 0.00000 -2.15169 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99807 -0.00000 0.00000 -0.00000 -0.00000 0.99807 D55 3.09732 -0.00000 0.00000 -0.00000 -0.00000 3.09732 D56 -1.08692 -0.00000 0.00000 -0.00000 -0.00000 -1.08692 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99880 D63 2.33594 0.00001 0.00000 0.00001 0.00001 2.33595 D64 -0.80306 0.00001 0.00000 0.00001 0.00001 -0.80305 D65 -1.81556 0.00001 0.00000 0.00001 0.00001 -1.81555 D66 1.32863 0.00001 0.00000 0.00001 0.00001 1.32863 D67 0.27338 0.00001 0.00000 0.00001 0.00001 0.27339 D68 -2.86562 0.00001 0.00000 0.00001 0.00001 -2.86561 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.09571 0.00000 0.00000 0.00000 0.00000 3.09571 D72 -0.03174 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84648 0.00000 0.00000 0.00000 0.00000 2.84648 D74 -0.29458 0.00000 0.00000 0.00000 0.00000 -0.29458 D75 -0.30994 0.00000 0.00000 0.00000 0.00000 -0.30994 D76 2.83219 0.00000 0.00000 0.00000 0.00000 2.83219 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03709 0.00000 0.00000 0.00000 0.00000 -0.03709 D79 -0.01364 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13188 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13776 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02890 -0.00000 0.00000 -0.00000 -0.00000 0.02890 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03501 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09503 0.00000 0.00000 0.00000 0.00000 3.09503 D107 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033052 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.973167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997943 7.962926 6.676654 2 9 0 -2.063826 10.764039 2.811930 3 9 0 2.428974 9.543929 0.019753 4 8 0 1.047239 8.399874 4.456431 5 7 0 1.088214 11.116859 5.117329 6 7 0 2.050784 10.815803 6.012755 7 7 0 2.794685 12.357252 4.528946 8 7 0 -0.522703 7.364921 6.468728 9 7 0 3.816380 4.330777 11.958516 10 6 0 3.047780 11.587671 5.618694 11 6 0 1.552936 12.026273 4.237329 12 6 0 -0.156709 10.396791 5.118837 13 6 0 -0.093857 9.162171 4.175725 14 6 0 -1.386051 8.299073 4.349928 15 6 0 -1.353669 7.072856 3.430737 16 6 0 -1.511723 7.858368 5.779738 17 6 0 -2.202992 7.296468 8.044313 18 6 0 -0.885303 7.047645 7.757224 19 6 0 3.018610 4.799140 11.244224 20 6 0 0.115901 6.480779 8.667207 21 6 0 -0.085730 6.465882 10.054516 22 6 0 0.860863 5.913518 10.902559 23 6 0 2.039181 5.369671 10.371895 24 6 0 2.255982 5.390404 8.987739 25 6 0 1.300833 5.941838 8.147310 26 6 0 0.035762 9.647532 2.741026 27 6 0 1.180696 9.352830 2.001622 28 6 0 1.317937 9.841618 0.709835 29 6 0 0.344713 10.630074 0.110785 30 6 0 -0.802655 10.931736 0.838473 31 6 0 -0.936671 10.439807 2.127508 32 1 0 3.992968 11.600226 6.143375 33 1 0 0.957224 12.408744 3.420430 34 1 0 0.910669 8.008437 5.338760 35 1 0 -2.250695 8.920742 4.099965 36 1 0 -2.741249 7.101247 8.960991 37 1 0 -0.981376 6.910208 10.478365 38 1 0 0.703722 5.907008 11.976412 39 1 0 3.171461 4.971842 8.581971 40 1 0 1.460668 5.955492 7.074455 41 1 0 1.963513 8.753075 2.449240 42 1 0 0.489266 10.996729 -0.899745 43 1 0 -1.595860 11.543330 0.421210 44 1 0 -0.966841 11.065653 4.822807 45 1 0 -0.325257 10.072042 6.147361 46 1 0 -0.460300 6.479587 3.636704 47 1 0 -2.236917 6.447563 3.586712 48 1 0 -1.327992 7.382564 2.382678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863630 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635063 4.239384 4.785621 0.000000 5 N 5.392168 3.921058 5.500639 2.796510 0.000000 6 N 5.836892 5.213249 6.138140 3.044003 1.348690 7 N 7.581378 5.393662 5.327415 4.326622 2.190162 8 N 2.554928 5.225058 7.419552 2.754121 4.300973 9 N 9.355511 12.634228 13.100989 8.972568 10.014772 10 C 7.128031 5.889380 5.992324 3.938917 2.076759 11 C 6.570510 4.087293 4.971662 3.668038 1.348109 12 C 4.052543 3.015590 5.780466 2.424035 1.438171 13 C 4.015788 2.882133 4.876733 1.400711 2.470773 14 C 2.850411 2.983433 5.903770 2.437704 3.827637 15 C 3.745909 3.809472 5.661219 2.928717 5.016108 16 C 1.739034 4.189944 7.179669 2.931323 4.220927 17 C 1.716568 6.278634 9.534137 4.965320 5.830494 18 C 2.543348 6.297335 8.779768 4.056904 5.236632 19 C 8.189698 11.511505 12.200388 7.932574 9.009931 20 C 3.981844 7.575077 9.461060 4.720270 5.919482 21 C 4.704474 8.651131 10.793266 6.030132 6.883717 22 C 6.078546 9.876215 11.579047 6.911531 7.784300 23 C 6.764052 10.153174 11.168851 6.720029 7.845061 24 C 6.289890 9.256204 9.884659 5.572318 7.009711 25 C 4.972635 7.939825 8.961303 4.441715 6.000569 26 C 5.246945 2.379051 3.625400 2.349968 2.985530 27 C 6.422522 3.629743 2.350005 2.636669 3.581617 28 C 7.599950 4.087296 1.341356 4.023542 4.594020 29 C 7.835666 3.621490 2.352051 4.934772 5.084804 30 C 6.907784 2.348022 3.611058 4.787698 4.681694 31 C 5.574811 1.357954 4.070970 3.677106 3.673906 32 H 7.898555 6.962936 6.646291 4.665335 3.118335 33 H 6.783188 3.493146 4.683782 4.141550 2.136724 34 H 4.131498 4.777639 5.740629 0.974874 3.121353 35 H 2.848704 2.256479 6.239856 3.357788 4.123866 36 H 2.454908 7.189290 10.613371 6.027447 6.750086 37 H 4.430323 8.648579 11.311478 6.526719 7.121785 38 H 6.783550 10.734886 12.616076 7.929848 8.621914 39 H 7.116064 9.708302 9.734826 5.769211 7.355603 40 H 4.905839 7.328936 7.973915 3.605548 5.532520 41 H 6.565928 4.516080 2.597020 2.234531 3.670466 42 H 8.875045 4.510982 2.592020 5.978596 6.048004 43 H 7.342732 2.557701 4.511990 5.757629 5.425833 44 H 4.145967 2.310404 6.075898 3.361119 2.076684 45 H 3.445543 3.824471 6.738863 2.745748 2.037281 46 H 4.228620 4.648449 5.551615 2.575291 5.108271 47 H 3.524659 4.388874 6.639369 3.918368 5.933094 48 H 4.643683 3.487131 4.936569 3.313170 5.221238 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328894 6.300094 0.000000 9 N 8.973571 10.984839 7.627021 0.000000 10 C 1.321009 1.357889 5.594865 9.666778 0.000000 11 C 2.205726 1.317773 5.569167 11.133758 2.082090 12 C 2.418199 3.591950 3.338920 9.968108 3.454968 13 C 3.272410 4.321688 2.944805 9.960129 4.223162 14 C 4.572827 5.829186 2.471300 10.035102 5.664230 15 C 5.680384 6.807330 3.163099 10.342699 6.674089 16 C 4.635965 6.352133 1.302443 8.888750 5.892598 17 C 5.882819 7.933859 2.304457 7.768471 7.201990 18 C 5.085547 7.221912 1.375632 6.865716 6.376071 19 C 8.031512 10.112871 6.475299 1.168766 8.816552 20 C 5.438963 7.670334 2.454146 5.398960 6.630965 21 C 6.310494 8.575369 3.722511 4.838425 7.465127 22 C 7.025560 9.267379 4.866177 3.514997 8.055920 23 C 6.975858 9.139865 5.077301 2.599058 7.891370 24 C 6.190928 8.289029 4.238540 3.518973 7.098135 25 C 5.373479 7.515430 2.857986 4.842395 6.428153 26 C 4.016140 4.260386 4.406581 11.292612 4.595363 27 C 4.357353 4.244864 5.177681 11.458952 4.643676 28 C 5.441237 4.805705 6.533516 12.772800 5.489805 29 C 6.146415 5.339068 7.199797 13.860099 6.209720 30 C 5.910054 5.347199 6.670855 13.731842 6.173055 31 C 4.915425 4.833892 5.335962 12.512413 5.420500 32 H 2.098681 2.148337 6.199592 9.310851 1.081124 33 H 3.233185 2.146560 6.076385 12.096580 3.142762 34 H 3.104100 4.808067 1.935328 8.111073 4.178101 35 H 5.074716 6.119598 3.319273 10.937733 6.123144 36 H 6.741928 8.826957 3.347065 7.724194 8.050577 37 H 6.662532 8.906431 4.061321 5.644713 7.856790 38 H 7.840666 10.071867 5.827882 3.489050 8.842234 39 H 6.481409 8.432867 4.882568 3.496848 7.250207 40 H 5.009797 7.017246 2.507420 5.660665 6.029892 41 H 4.118385 4.243361 4.925904 10.649703 4.388167 42 H 7.088986 6.052823 8.276987 14.860669 7.027464 43 H 6.715108 6.067359 7.428543 14.643179 6.969878 44 H 3.253377 3.987939 4.074522 10.915865 4.125909 45 H 2.493365 4.192314 2.733269 9.158865 3.735505 46 H 5.545622 6.777754 2.967840 9.599996 6.505953 47 H 6.584191 7.818519 3.476506 10.545629 7.647070 48 H 6.031643 6.808116 4.164686 11.290467 6.877653 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304362 1.554895 0.000000 14 C 4.747878 2.550082 1.563665 0.000000 15 C 5.799593 3.915474 2.550954 1.532831 0.000000 16 C 5.398389 2.952363 2.506612 1.501457 2.481898 17 C 7.139410 4.728392 4.784900 3.914216 4.696428 18 C 6.566689 4.325357 4.233762 3.664217 4.351838 19 C 10.172327 8.884634 8.870579 8.898421 9.237813 20 C 7.241643 5.291540 5.235196 4.919446 5.470906 21 C 8.212359 6.310151 6.467629 6.131374 6.771302 22 C 9.070282 7.388276 7.530971 7.326422 7.878854 23 C 9.065301 7.595294 7.571356 7.521815 7.911507 24 C 8.191180 6.771513 6.550073 6.575261 6.836702 25 C 7.236840 5.580562 5.299923 5.214979 5.529163 26 C 3.193611 2.500483 1.520111 2.535441 3.005857 27 C 3.504889 3.549019 2.527362 3.634988 3.696438 28 C 4.155859 4.682104 3.803578 4.789705 4.712412 29 C 4.520790 5.038494 4.344055 5.138039 5.153676 30 C 4.277738 4.361757 3.843306 4.427367 4.681282 31 C 3.628549 3.091641 2.556928 3.118307 3.634371 32 H 3.125425 4.440468 5.149554 6.561090 7.512790 33 H 1.080963 2.858914 3.495065 4.821234 5.814812 34 H 4.215290 2.625242 1.921673 2.517376 3.105332 35 H 4.912311 2.757099 2.171630 1.093875 2.160372 36 H 8.062808 5.683537 5.844216 4.953104 5.701744 37 H 8.458568 6.446772 6.751466 6.296859 7.059328 38 H 9.902523 8.241652 8.490167 8.261500 8.866827 39 H 8.441595 7.245694 6.901895 7.053479 7.171211 40 H 6.701655 5.115221 4.593689 4.584674 4.737687 41 H 3.752288 3.784692 2.716778 3.877927 3.845799 42 H 5.346110 6.082807 5.428262 6.192999 6.127501 43 H 4.971008 5.045137 4.692794 5.099417 5.394539 44 H 2.759502 1.091478 2.191817 2.837836 4.246165 45 H 3.315849 1.091665 2.183750 2.738515 4.175259 46 H 5.931239 4.199210 2.760630 2.162460 1.092016 47 H 6.775566 4.719223 3.508380 2.175905 1.093365 48 H 5.770920 4.236040 2.811602 2.171045 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227133 1.371363 0.000000 19 C 7.729385 6.613713 5.696971 0.000000 20 C 3.589483 2.535864 1.466907 4.230207 0.000000 21 C 4.716587 3.035389 2.501063 3.718919 1.401964 22 C 5.971172 4.412405 3.772064 2.452437 2.423541 23 C 6.315888 5.208283 4.266697 1.430295 2.799916 24 C 5.529712 4.940200 3.758761 2.454164 2.423140 25 C 4.145956 3.757980 2.480759 3.721209 1.401718 26 C 3.850921 6.218068 5.724510 10.232725 6.719700 27 C 4.874085 7.224409 6.535226 10.466122 7.335699 28 C 6.135486 8.524629 7.894697 11.802213 8.721233 29 C 6.577670 8.974664 8.533157 12.849241 9.512169 30 C 5.862122 8.191474 7.934866 12.668482 9.052283 31 C 4.509246 6.818558 6.572907 11.426981 7.716831 32 H 6.665986 7.779834 6.864986 8.557033 6.900009 33 H 5.689285 7.583049 7.137512 11.107076 7.960984 34 H 2.466773 4.185905 3.161899 7.043970 3.747526 35 H 2.120462 4.265961 4.329935 9.787422 5.693320 36 H 3.493613 1.080800 2.212795 6.609753 2.938468 37 H 4.822589 2.750663 2.726302 4.587269 2.160722 38 H 6.864019 5.083403 4.650548 2.668740 3.409631 39 H 6.173876 5.880281 4.631036 2.672225 3.408901 40 H 3.759300 4.020105 2.676294 4.599055 2.149694 41 H 4.895916 7.126451 6.260905 9.700442 6.873144 42 H 7.646488 10.046709 9.613939 13.866639 10.585829 43 H 6.503834 8.747351 8.633260 13.561529 9.826292 44 H 3.391061 5.110081 4.976127 9.817719 6.080527 45 H 2.538346 3.850730 3.471640 8.059960 4.409242 46 H 2.756651 4.809500 4.181148 8.532355 5.063395 47 H 2.706591 4.537840 4.424944 9.432675 5.598953 48 H 3.435137 5.729498 5.403137 10.202648 6.511018 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788957 2.426220 1.401185 0.000000 25 C 2.415494 2.790300 2.412740 1.386619 0.000000 26 C 7.976515 9.013005 8.974628 7.878701 6.675363 27 C 8.647971 9.547661 9.309351 8.103264 7.029849 28 C 10.034388 10.933001 10.671172 9.445472 8.397893 29 C 10.789048 11.788752 11.654760 10.483673 9.353045 30 C 10.266123 11.368184 11.397312 10.318534 9.096308 31 C 8.908066 10.035932 10.125804 9.096828 7.840674 32 H 7.635070 8.049755 7.779298 7.047653 6.578807 33 H 8.967523 9.908557 9.951987 9.052005 8.017626 34 H 5.060696 5.945336 5.793882 4.688178 3.508705 35 H 6.794858 8.062287 8.387506 7.527534 6.153716 36 H 2.941304 4.260938 5.276506 5.282047 4.283075 37 H 1.085935 2.137095 3.392397 3.874565 3.402945 38 H 2.151571 1.085309 2.155610 3.407133 3.875535 39 H 3.874253 3.407455 2.155030 1.085331 2.151528 40 H 3.395969 3.875036 3.398672 2.147674 1.084781 41 H 8.201882 8.985406 8.615196 7.358333 6.388286 42 H 11.868236 12.855796 12.693143 11.502804 10.395180 43 H 10.993705 12.148619 12.261473 11.228562 9.972971 44 H 7.021754 8.176086 8.501339 7.742203 6.515224 45 H 5.322370 6.427449 6.749040 6.053782 4.868526 46 H 6.428748 7.406656 7.269258 6.099023 4.871994 47 H 6.816188 7.962603 8.092316 7.104563 5.794004 48 H 7.825639 8.918383 8.900404 7.774343 6.497491 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572116 5.487602 6.306493 7.116397 7.182399 33 H 2.989143 3.376620 3.750677 3.806912 3.456187 34 H 3.193793 3.607880 4.995335 5.875798 5.633270 35 H 2.757322 4.045268 5.007608 5.056828 4.096126 36 H 7.272091 8.299644 9.595217 10.015084 9.187278 37 H 8.270061 9.082737 10.454864 11.094260 10.446632 38 H 9.986492 10.563977 11.949651 12.776123 12.311406 39 H 8.112417 8.152127 9.440381 10.571995 10.548729 40 H 5.868571 6.111786 7.458602 8.461074 8.292955 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084668 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711105 3.937608 4.861585 4.910504 3.989963 45 H 3.451617 4.469039 5.685057 6.099222 5.399192 46 H 3.329293 3.690784 4.799160 5.505151 5.269623 47 H 4.014979 4.757433 5.695000 6.019990 5.451397 48 H 2.668018 3.212580 3.980740 4.301832 3.906043 31 32 33 34 35 31 C 0.000000 32 H 6.463367 0.000000 33 H 3.022449 4.157388 0.000000 34 H 4.431294 4.800930 4.800507 0.000000 35 H 2.815103 7.094962 4.787345 3.515841 0.000000 36 H 7.816583 8.574931 8.517396 5.223031 5.213518 37 H 9.066249 8.095215 9.154590 5.585828 6.807158 38 H 10.965312 8.789549 10.749031 6.965432 8.935860 39 H 9.404014 7.110351 9.319434 4.985028 8.067339 40 H 7.094266 6.256394 7.433022 2.744033 5.604866 41 H 3.370408 5.086412 3.914044 3.164221 4.529079 42 H 3.392303 7.889593 4.569101 6.930109 6.067472 43 H 2.136292 7.998838 4.032679 6.554423 4.565087 44 H 2.767170 5.160366 2.733603 3.624613 2.602196 45 H 4.082683 4.580659 3.813279 2.537679 3.037208 46 H 4.264733 7.234358 6.100086 2.667195 3.062575 47 H 4.444989 8.479264 6.765047 3.925977 2.525912 48 H 3.092730 7.761710 5.617974 3.760551 2.483234 36 37 38 39 40 36 H 0.000000 37 H 2.331539 0.000000 38 H 4.731469 2.467815 0.000000 39 H 6.295885 4.959801 4.299593 0.000000 40 H 4.746354 4.296703 4.960292 2.483341 0.000000 41 H 8.201598 8.748450 10.022683 7.305289 5.428806 42 H 11.083552 12.178827 13.847262 11.549734 9.483963 43 H 9.693909 11.090075 13.060585 11.511291 9.210427 44 H 5.999133 7.018067 8.976439 8.269909 6.089045 45 H 4.751752 5.402340 7.237688 6.645780 4.582031 46 H 5.825566 6.874974 8.439995 6.318120 3.972773 47 H 5.437326 7.020348 8.906549 7.508722 5.106723 48 H 6.734288 8.116859 9.916898 8.030435 5.641448 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423665 5.905303 4.471901 0.000000 45 H 4.544694 7.154034 6.047142 1.775764 0.000000 46 H 3.528978 6.471910 6.104948 4.763971 4.384902 47 H 4.924718 6.946602 6.033092 4.946491 4.831998 48 H 3.566054 5.209503 4.607720 4.432810 4.734090 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342994 0.0740131 0.0660862 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0364310840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9820649932 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245592 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002098 -0.000012119 0.000003871 2 9 -0.000000821 -0.000001247 0.000000514 3 9 -0.000000642 0.000001419 0.000001848 4 8 -0.000003572 -0.000007923 0.000000416 5 7 -0.000004224 0.000003108 0.000002550 6 7 0.000000554 -0.000002564 -0.000000264 7 7 -0.000002785 -0.000000222 0.000000693 8 7 0.000002043 -0.000001056 -0.000000458 9 7 -0.009856581 0.005785807 -0.008822880 10 6 -0.000000353 0.000000562 0.000001322 11 6 -0.000000125 0.000001742 -0.000000332 12 6 0.000000279 -0.000001696 0.000000121 13 6 0.000003276 -0.000002294 -0.000001084 14 6 -0.000000453 -0.000004051 -0.000004052 15 6 -0.000004439 -0.000001586 -0.000000261 16 6 0.000008613 0.000000632 0.000000640 17 6 -0.000006246 0.000007156 0.000002509 18 6 0.000010981 -0.000006414 0.000000225 19 6 0.009590222 -0.005629392 0.008586796 20 6 -0.000025669 0.000014997 -0.000023220 21 6 0.000018269 -0.000021730 0.000041277 22 6 -0.000128459 0.000060187 0.000057426 23 6 0.000314298 -0.000184625 0.000282978 24 6 0.000024221 0.000002450 -0.000151483 25 6 0.000043898 -0.000013845 0.000015297 26 6 0.000002757 0.000005099 0.000001349 27 6 -0.000000558 -0.000002749 -0.000000509 28 6 0.000002747 0.000000359 -0.000000654 29 6 0.000000138 0.000000261 0.000000214 30 6 0.000000589 -0.000000236 -0.000000234 31 6 0.000001045 0.000000150 -0.000000439 32 1 -0.000001292 0.000001236 0.000001298 33 1 -0.000001017 0.000001167 0.000000952 34 1 0.000004593 0.000007646 -0.000000915 35 1 0.000002984 0.000004498 0.000001549 36 1 -0.000001437 0.000000072 0.000000151 37 1 0.000002236 -0.000004277 0.000003553 38 1 0.000001809 -0.000001511 -0.000005232 39 1 -0.000003546 0.000002246 0.000004359 40 1 0.000004276 -0.000002675 0.000001941 41 1 0.000001207 0.000001367 0.000000299 42 1 0.000000911 0.000000636 0.000000346 43 1 0.000000443 -0.000000119 -0.000000180 44 1 -0.000000932 -0.000001232 -0.000001582 45 1 -0.000000640 0.000001802 0.000000826 46 1 0.000000876 -0.000000428 -0.000000137 47 1 0.000000776 -0.000000648 -0.000001784 48 1 0.000001848 0.000000040 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856581 RMS 0.001679397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438401 RMS 0.000895831 Search for a local minimum. Step number 165 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313843 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95491 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91167 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14721 A41 2.15484 0.00000 0.00000 0.00001 0.00001 2.15485 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11210 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10780 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09720 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10435 -0.00000 0.00000 -0.00000 -0.00000 -3.10436 D5 1.19062 -0.00000 0.00000 -0.00001 -0.00001 1.19061 D6 -0.92745 -0.00000 0.00000 -0.00002 -0.00002 -0.92746 D7 -3.03095 -0.00000 0.00000 -0.00001 -0.00001 -3.03096 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04817 -0.00000 0.00000 -0.00000 -0.00000 3.04817 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03834 0.00000 0.00000 0.00000 0.00000 -3.03833 D13 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D14 -1.58784 0.00000 0.00000 0.00001 0.00001 -1.58783 D15 2.55516 0.00000 0.00000 0.00001 0.00001 2.55516 D16 0.50290 0.00000 0.00000 0.00001 0.00001 0.50291 D17 1.42457 0.00000 0.00000 0.00000 0.00000 1.42458 D18 -0.71562 0.00000 0.00000 0.00000 0.00000 -0.71561 D19 -2.76788 0.00000 0.00000 0.00000 0.00000 -2.76787 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13420 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13211 0.00000 0.00000 0.00001 0.00001 3.13212 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88148 -0.00000 0.00000 -0.00000 -0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 -0.00000 0.00000 -0.00000 -0.00000 -1.16129 D33 3.01139 -0.00000 0.00000 -0.00000 -0.00000 3.01139 D34 -1.14535 0.00000 0.00000 0.00000 0.00000 -1.14535 D35 0.96863 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17265 D37 0.95379 0.00000 0.00000 0.00000 0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04597 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04911 0.00000 0.00000 0.00001 0.00001 -0.04910 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02705 0.00000 0.00000 0.00000 0.00000 2.02705 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15169 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99807 0.00000 0.00000 0.00000 0.00000 0.99808 D55 3.09732 0.00000 0.00000 0.00001 0.00001 3.09732 D56 -1.08692 0.00000 0.00000 0.00001 0.00001 -1.08692 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10014 D62 0.99880 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33595 0.00001 0.00000 0.00002 0.00002 2.33597 D64 -0.80305 0.00000 0.00000 0.00002 0.00002 -0.80304 D65 -1.81555 0.00001 0.00000 0.00003 0.00003 -1.81552 D66 1.32863 0.00001 0.00000 0.00002 0.00002 1.32865 D67 0.27339 0.00001 0.00000 0.00003 0.00003 0.27341 D68 -2.86561 0.00000 0.00000 0.00002 0.00002 -2.86559 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.09571 0.00000 0.00000 0.00000 0.00000 3.09571 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84648 0.00001 0.00000 0.00003 0.00003 2.84651 D74 -0.29458 0.00001 0.00000 0.00003 0.00003 -0.29455 D75 -0.30994 0.00001 0.00000 0.00003 0.00003 -0.30991 D76 2.83219 0.00001 0.00000 0.00003 0.00003 2.83222 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03709 0.00000 0.00000 0.00000 0.00000 -0.03708 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D81 -3.13188 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11078 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01081 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00403 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02890 -0.00000 0.00000 -0.00000 -0.00000 0.02890 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09503 0.00000 0.00000 0.00000 0.00000 3.09503 D107 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01477 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033026 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997403 7.962440 6.677259 2 9 0 -2.063743 10.763666 2.812540 3 9 0 2.428856 9.543855 0.019914 4 8 0 1.047615 8.399688 4.456722 5 7 0 1.088479 11.116666 5.117639 6 7 0 2.051147 10.815648 6.012975 7 7 0 2.794824 12.357161 4.529120 8 7 0 -0.522126 7.364623 6.469164 9 7 0 3.798904 4.341627 11.942018 10 6 0 3.048064 11.587578 5.618835 11 6 0 1.553070 12.026119 4.237609 12 6 0 -0.156397 10.396525 5.119252 13 6 0 -0.093554 9.161916 4.176123 14 6 0 -1.385685 8.298739 4.350431 15 6 0 -1.353309 7.072530 3.431227 16 6 0 -1.511220 7.858005 5.780246 17 6 0 -2.202335 7.296029 8.044856 18 6 0 -0.884639 7.047308 7.757671 19 6 0 3.019126 4.799344 11.243944 20 6 0 0.116637 6.480515 8.667568 21 6 0 -0.084986 6.465576 10.054952 22 6 0 0.861592 5.913322 10.902957 23 6 0 2.040092 5.369532 10.372114 24 6 0 2.256881 5.390322 8.987753 25 6 0 1.301635 5.941688 8.147511 26 6 0 0.035906 9.647293 2.741417 27 6 0 1.180787 9.352664 2.001901 28 6 0 1.317871 9.841470 0.710104 29 6 0 0.344540 10.629872 0.111155 30 6 0 -0.802775 10.931459 0.838957 31 6 0 -0.936635 10.439512 2.128000 32 1 0 3.993299 11.600180 6.143430 33 1 0 0.957263 12.408570 3.420769 34 1 0 0.911160 8.008248 5.339058 35 1 0 -2.250385 8.920362 4.100546 36 1 0 -2.740525 7.100759 8.961565 37 1 0 -0.980662 6.909810 10.478823 38 1 0 0.704491 5.906767 11.976805 39 1 0 3.172364 4.971866 8.581912 40 1 0 1.461378 5.955412 7.074646 41 1 0 1.963684 8.752954 2.449438 42 1 0 0.488973 10.996543 -0.899386 43 1 0 -1.596058 11.543007 0.421775 44 1 0 -0.966597 11.065339 4.823299 45 1 0 -0.324832 10.071759 6.147790 46 1 0 -0.459889 6.479309 3.637115 47 1 0 -2.236509 6.447184 3.587267 48 1 0 -1.327734 7.382251 2.383171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863603 0.000000 3 F 8.733006 5.428642 0.000000 4 O 4.635099 4.239373 4.785625 0.000000 5 N 5.392215 3.921045 5.500649 2.796507 0.000000 6 N 5.836945 5.213234 6.138152 3.043988 1.348691 7 N 7.581422 5.393658 5.327434 4.326612 2.190159 8 N 2.554933 5.225033 7.419580 2.754154 4.300987 9 N 9.328331 12.607958 13.079632 8.948023 9.990982 10 C 7.128082 5.889371 5.992340 3.938901 2.076759 11 C 6.570554 4.087291 4.971679 3.668037 1.348110 12 C 4.052587 3.015573 5.780470 2.424036 1.438167 13 C 4.015813 2.882119 4.876731 1.400712 2.470770 14 C 2.850413 2.983411 5.903763 2.437712 3.827637 15 C 3.745892 3.809459 5.661208 2.928724 5.016109 16 C 1.739045 4.189919 7.179674 2.931344 4.220943 17 C 1.716554 6.278602 9.534167 4.965375 5.830551 18 C 2.543330 6.297295 8.779800 4.056945 5.236663 19 C 8.188920 11.510746 12.199904 7.931942 9.009305 20 C 3.981793 7.575011 9.461095 4.720293 5.919491 21 C 4.704422 8.651103 10.793386 6.030237 6.883801 22 C 6.078425 9.876147 11.579193 6.911625 7.784355 23 C 6.763984 10.153094 11.168893 6.720024 7.845039 24 C 6.289807 9.256018 9.884511 5.572150 7.009563 25 C 4.972605 7.939720 8.961253 4.441645 6.000496 26 C 5.246955 2.379049 3.625395 2.349967 2.985531 27 C 6.422535 3.629743 2.350001 2.636673 3.581626 28 C 7.599952 4.087297 1.341352 4.023546 4.594029 29 C 7.835655 3.621492 2.352049 4.934773 5.084810 30 C 6.907766 2.348026 3.611055 4.787696 4.681694 31 C 5.574800 1.357955 4.070966 3.677102 3.673903 32 H 7.898610 6.962926 6.646307 4.665317 3.118335 33 H 6.783228 3.493155 4.683801 4.141557 2.136726 34 H 4.131554 4.777622 5.740626 0.974865 3.121335 35 H 2.848701 2.256450 6.239840 3.357792 4.123862 36 H 2.454900 7.189257 10.613404 6.027506 6.750152 37 H 4.430255 8.648535 11.311577 6.526817 7.121887 38 H 6.783436 10.734819 12.616223 7.929946 8.621987 39 H 7.115986 9.708111 9.734665 5.769031 7.355429 40 H 4.905793 7.328802 7.973843 3.605442 5.532402 41 H 6.565955 4.516080 2.597016 2.234540 3.670479 42 H 8.875029 4.510985 2.592019 5.978598 6.048010 43 H 7.342704 2.557706 4.511988 5.757626 5.425831 44 H 4.146000 2.310387 6.075897 3.361120 2.076682 45 H 3.445605 3.824453 6.738868 2.745750 2.037276 46 H 4.228607 4.648439 5.551615 2.575302 5.108275 47 H 3.524629 4.388857 6.639353 3.918379 5.933097 48 H 4.643662 3.487124 4.936546 3.313168 5.221232 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328904 6.300108 0.000000 9 N 8.951043 10.963942 7.600128 0.000000 10 C 1.321009 1.357891 5.594878 9.646254 0.000000 11 C 2.205730 1.317771 5.569184 11.110946 2.082092 12 C 2.418193 3.591944 3.338929 9.942653 3.454962 13 C 3.272400 4.321681 2.944821 9.934563 4.223153 14 C 4.572822 5.829183 2.471302 10.008541 5.664224 15 C 5.680377 6.807327 3.163106 10.316816 6.674082 16 C 4.635977 6.352144 1.302437 8.861703 5.892609 17 C 5.882888 7.933919 2.304477 7.741527 7.202060 18 C 5.085587 7.221948 1.375630 6.838497 6.376114 19 C 8.030936 10.112357 6.474538 1.142307 8.816054 20 C 5.438986 7.670359 2.454108 5.371774 6.630998 21 C 6.310608 8.575483 3.722533 4.812149 7.465256 22 C 7.025651 9.267483 4.866156 3.489652 8.056041 23 C 6.975844 9.139867 5.077241 2.571888 7.891374 24 C 6.190783 8.288887 4.238400 3.493605 7.097998 25 C 5.373407 7.515361 2.857918 4.816102 6.428086 26 C 4.016135 4.260387 4.406595 11.267711 4.595360 27 C 4.357357 4.244873 5.177707 11.435513 4.643681 28 C 5.441246 4.805722 6.533539 12.749890 5.489818 29 C 6.146422 5.339085 7.199807 13.836328 6.209732 30 C 5.910055 5.347209 6.670855 13.706907 6.173061 31 C 4.915420 4.833895 5.335959 12.486973 5.420499 32 H 2.098681 2.148339 6.199605 9.292363 1.081124 33 H 3.233189 2.146559 6.076405 12.073201 3.142764 34 H 3.104067 4.808039 1.935381 8.085930 4.178067 35 H 5.074709 6.119591 3.319270 10.910884 6.123137 36 H 6.742010 8.827028 3.347086 7.698055 8.050661 37 H 6.662674 8.906564 4.061339 5.619676 7.856948 38 H 7.840783 10.071996 5.827868 3.467890 8.842383 39 H 6.481231 8.432689 4.882443 3.475639 7.250030 40 H 5.009678 7.017134 2.507344 5.635569 6.029781 41 H 4.118392 4.243368 4.925943 10.627179 4.388172 42 H 7.088995 6.052843 8.276998 14.837292 7.027480 43 H 6.715108 6.067369 7.428535 14.617848 6.969884 44 H 3.253376 3.987937 4.074521 10.890109 4.125908 45 H 2.493356 4.192304 2.733274 9.133055 3.735496 46 H 5.545615 6.777755 2.967853 9.574884 6.505948 47 H 6.584188 7.818518 3.476512 10.519575 7.647066 48 H 6.031628 6.808106 4.164691 11.264962 6.877638 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304363 1.554896 0.000000 14 C 4.747881 2.550086 1.563668 0.000000 15 C 5.799598 3.915478 2.550958 1.532831 0.000000 16 C 5.398405 2.952379 2.506625 1.501457 2.481893 17 C 7.139464 4.728435 4.784933 3.914220 4.696421 18 C 6.566721 4.325372 4.233777 3.664207 4.351828 19 C 10.171742 8.883931 8.869887 8.897676 9.237105 20 C 7.241657 5.291524 5.235185 4.919408 5.470876 21 C 8.212451 6.310197 6.467685 6.131383 6.771319 22 C 9.070353 7.388278 7.531000 7.326395 7.878851 23 C 9.065291 7.595248 7.571323 7.521759 7.911466 24 C 8.191033 6.771357 6.549905 6.575099 6.836540 25 C 7.236771 5.580482 5.299843 5.214900 5.529092 26 C 3.193617 2.500485 1.520109 2.535438 3.005854 27 C 3.504903 3.549025 2.527365 3.634987 3.696434 28 C 4.155876 4.682108 3.803578 4.789699 4.712403 29 C 4.520804 5.038494 4.344052 5.138027 5.153664 30 C 4.277748 4.361752 3.843300 4.427353 4.681269 31 C 3.628554 3.091635 2.556921 3.118294 3.634362 32 H 3.125427 4.440462 5.149543 6.561084 7.512780 33 H 1.080963 2.858918 3.495074 4.821244 5.814824 34 H 4.215273 2.625235 1.921671 2.517392 3.105351 35 H 4.912309 2.757100 2.171630 1.093876 2.160374 36 H 8.062871 5.683586 5.844251 4.953110 5.701737 37 H 8.458674 6.446828 6.751515 6.296852 7.059316 38 H 9.902612 8.241668 8.490201 8.261473 8.866817 39 H 8.441420 7.245522 6.901719 7.053320 7.171057 40 H 6.701543 5.115100 4.593573 4.584571 4.737607 41 H 3.752302 3.784703 2.716785 3.877933 3.845800 42 H 5.346125 6.082806 5.428259 6.192986 6.127487 43 H 4.971015 5.045129 4.692786 5.099399 5.394525 44 H 2.759503 1.091478 2.191817 2.837837 4.246167 45 H 3.315846 1.091666 2.183752 2.738523 4.175267 46 H 5.931248 4.199216 2.760635 2.162461 1.092016 47 H 6.775571 4.719230 3.508386 2.175908 1.093365 48 H 5.770918 4.236038 2.811598 2.171042 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227116 1.371372 0.000000 19 C 7.728612 6.612962 5.696211 0.000000 20 C 3.589433 2.535837 1.466875 4.229479 0.000000 21 C 4.716579 3.035343 2.501071 3.718272 1.402038 22 C 5.971114 4.412287 3.772012 2.451973 2.423557 23 C 6.315819 5.208235 4.266650 1.429583 2.799900 24 C 5.529570 4.940181 3.758704 2.453705 2.423155 25 C 4.145886 3.758003 2.480759 3.720568 1.401789 26 C 3.850926 6.218089 5.724520 10.232066 6.719692 27 C 4.874094 7.224442 6.535254 10.465542 7.335719 28 C 6.135489 8.524653 7.894720 11.801656 8.721251 29 C 6.577665 8.974669 8.533162 12.848636 9.512166 30 C 5.862111 8.191465 7.934856 12.667814 9.052258 31 C 4.509238 6.818553 6.572895 11.426284 7.716799 32 H 6.665996 7.779911 6.865034 8.556613 6.900054 33 H 5.689304 7.583094 7.137538 11.106469 7.960992 34 H 2.466809 4.185983 3.161960 7.043313 3.747561 35 H 2.120461 4.265952 4.329914 9.786657 5.693271 36 H 3.493623 1.080802 2.212810 6.609036 2.938455 37 H 4.822571 2.750608 2.726314 4.586696 2.160788 38 H 6.863968 5.083298 4.650512 2.668521 3.409664 39 H 6.173742 5.880269 4.630995 2.672014 3.408933 40 H 3.759212 4.020119 2.676296 4.598491 2.149758 41 H 4.895935 7.126504 6.260952 9.699914 6.873187 42 H 7.646481 10.046712 9.613944 13.866053 10.585828 43 H 6.503818 8.747328 8.633238 13.560835 9.826253 44 H 3.391070 5.110105 4.976126 9.816994 6.080494 45 H 2.538368 3.850786 3.471657 8.059231 4.409219 46 H 2.756647 4.809503 4.181150 8.531686 5.063382 47 H 2.706587 4.537819 4.424926 9.431955 5.598917 48 H 3.435131 5.729488 5.403127 10.201956 6.510990 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789162 2.426595 1.401387 0.000000 25 C 2.415679 2.790506 2.412787 1.386545 0.000000 26 C 7.976574 9.013048 8.974606 7.878531 6.675285 27 C 8.648068 9.547762 9.309362 8.103102 7.029785 28 C 10.034483 10.933105 10.671189 9.445313 8.397832 29 C 10.789112 11.788816 11.654757 10.483507 9.352973 30 C 10.266153 11.368197 11.397281 10.318361 9.096225 31 C 8.908088 10.035930 10.125760 9.096652 7.840586 32 H 7.635219 8.049909 7.779317 7.047528 6.578748 33 H 8.967600 9.908609 9.951974 9.051858 8.017558 34 H 5.060810 5.945431 5.793873 4.688014 3.508639 35 H 6.794841 8.062226 8.387440 7.527378 6.153638 36 H 2.941231 4.260782 5.276467 5.282078 4.283128 37 H 1.085931 2.137002 3.392462 3.874767 3.403109 38 H 2.151526 1.085299 2.155803 3.407501 3.875731 39 H 3.874448 3.407823 2.155227 1.085321 2.151485 40 H 3.396135 3.875239 3.398744 2.147587 1.084779 41 H 8.202012 8.985550 8.615230 7.358181 6.388236 42 H 11.868303 12.855866 12.693146 11.502641 10.395111 43 H 10.993714 12.148604 12.261429 11.228386 9.972883 44 H 7.021769 8.176050 8.501279 7.742048 6.515141 45 H 5.322405 6.427427 6.748980 6.053634 4.868446 46 H 6.428792 7.406693 7.269231 6.098857 4.871927 47 H 6.816182 7.962573 8.092268 7.104418 5.793946 48 H 7.825659 8.918389 8.900366 7.774172 6.497417 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572111 5.487605 6.306504 7.116409 7.182405 33 H 2.989158 3.376641 3.750699 3.806933 3.456204 34 H 3.193788 3.607876 4.995331 5.875793 5.633262 35 H 2.757315 4.045261 5.007594 5.056807 4.096102 36 H 7.272114 8.299680 9.595243 10.015089 9.187268 37 H 8.270107 9.082819 10.454939 11.094302 10.446641 38 H 9.986538 10.564080 11.949757 12.776186 12.311419 39 H 8.112236 8.151952 9.440209 10.571818 10.548546 40 H 5.868461 6.111693 7.458514 8.460976 8.292843 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711107 3.937613 4.861587 4.910500 3.989955 45 H 3.451620 4.469047 5.685062 6.099222 5.399187 46 H 3.329296 3.690788 4.799162 5.505150 5.269620 47 H 4.014975 4.757426 5.694985 6.019970 5.451377 48 H 2.668009 3.212565 3.980721 4.301813 3.906028 31 32 33 34 35 31 C 0.000000 32 H 6.463364 0.000000 33 H 3.022465 4.157390 0.000000 34 H 4.431285 4.800893 4.800499 0.000000 35 H 2.815083 7.094955 4.787348 3.515854 0.000000 36 H 7.816578 8.575025 8.517447 5.223112 5.213510 37 H 9.066254 8.095399 9.154673 5.585941 6.807123 38 H 10.965311 8.789737 10.749097 6.965531 8.935799 39 H 9.403830 7.110181 9.319262 4.984853 8.067185 40 H 7.094147 6.256292 7.432913 2.743928 5.604764 41 H 3.370408 5.086414 3.914063 3.164222 4.529080 42 H 3.392302 7.889610 4.569120 6.930104 6.067449 43 H 2.136292 7.998844 4.032693 6.554413 4.565060 44 H 2.767163 5.160365 2.733606 3.624608 2.602193 45 H 4.082677 4.580649 3.813279 2.537677 3.037215 46 H 4.264730 7.234349 6.100103 2.667215 3.062578 47 H 4.444976 8.479259 6.765059 3.926004 2.525917 48 H 3.092720 7.761692 5.617981 3.760557 2.483234 36 37 38 39 40 36 H 0.000000 37 H 2.331449 0.000000 38 H 4.731325 2.467750 0.000000 39 H 6.295918 4.959992 4.299970 0.000000 40 H 4.746396 4.296842 4.960485 2.483281 0.000000 41 H 8.201654 8.748564 10.022828 7.305120 5.428730 42 H 11.083553 12.178869 13.847331 11.549560 9.483869 43 H 9.693883 11.090060 13.060569 11.511107 9.210311 44 H 5.999163 7.018088 8.976416 8.269739 6.088923 45 H 4.751814 5.402395 7.237685 6.645618 4.581912 46 H 5.825570 6.874990 8.440024 6.317963 3.972701 47 H 5.437304 7.020307 8.906508 7.508592 5.106664 48 H 6.734277 8.116849 9.916895 8.030270 5.641361 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423674 5.905298 4.471890 0.000000 45 H 4.544707 7.154034 6.047134 1.775764 0.000000 46 H 3.528987 6.471908 6.104943 4.763974 4.384908 47 H 4.924718 6.946580 6.033069 4.946494 4.832010 48 H 3.566042 5.209483 4.607707 4.432808 4.734092 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344459 0.0740674 0.0661388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9230140739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8686670412 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000540 0.000225 -0.000340 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156634 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003308 0.000003726 -0.000029200 2 9 0.000002045 0.000000652 -0.000004444 3 9 0.000007229 -0.000000244 -0.000003877 4 8 0.000001035 0.000002465 -0.000013743 5 7 0.000002901 0.000005496 0.000003488 6 7 -0.000000616 0.000002250 -0.000005132 7 7 0.000005729 0.000003875 0.000001007 8 7 -0.000005781 0.000011771 0.000003917 9 7 0.035480367 -0.020820942 0.031758513 10 6 -0.000003229 0.000001040 -0.000001003 11 6 -0.000003882 -0.000003818 0.000003902 12 6 -0.000005972 -0.000005510 0.000001981 13 6 -0.000001343 -0.000011606 0.000001283 14 6 0.000001129 -0.000007542 -0.000001423 15 6 -0.000002543 0.000004061 -0.000003427 16 6 -0.000023245 0.000009028 0.000000095 17 6 0.000029061 -0.000005268 -0.000004642 18 6 -0.000042302 0.000006569 -0.000007618 19 6 -0.034524071 0.020263726 -0.030904144 20 6 0.000093258 -0.000048247 0.000083987 21 6 -0.000080027 0.000050537 -0.000152955 22 6 0.000460782 -0.000214298 -0.000206668 23 6 -0.001132609 0.000663980 -0.001017598 24 6 -0.000087085 -0.000008114 0.000546444 25 6 -0.000143556 0.000079757 -0.000051977 26 6 0.000005905 0.000005426 0.000004505 27 6 -0.000001805 -0.000000672 -0.000002050 28 6 -0.000005949 0.000002378 0.000004226 29 6 0.000002053 -0.000000326 -0.000000575 30 6 -0.000000463 0.000000240 0.000000093 31 6 -0.000001596 0.000000335 0.000001369 32 1 -0.000001056 0.000001264 0.000001214 33 1 -0.000001166 0.000000501 0.000001166 34 1 -0.000004507 -0.000003154 0.000015642 35 1 0.000003488 0.000003028 0.000001413 36 1 0.000003209 -0.000001330 -0.000003832 37 1 -0.000013863 0.000006269 -0.000014368 38 1 -0.000011276 0.000002183 0.000018178 39 1 0.000014713 -0.000004042 -0.000013673 40 1 -0.000014847 0.000006365 -0.000006585 41 1 0.000000177 0.000000965 0.000001960 42 1 0.000000919 0.000000690 0.000000030 43 1 0.000000259 -0.000000069 -0.000000333 44 1 -0.000000204 -0.000000826 -0.000001164 45 1 -0.000001849 -0.000001204 -0.000001404 46 1 0.000000725 -0.000000561 0.000001072 47 1 0.000001052 0.000000790 0.000000139 48 1 0.000002114 -0.000001596 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480367 RMS 0.006044983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051970989 RMS 0.003224537 Search for a local minimum. Step number 166 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313772 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95491 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86061 -0.00001 0.00000 -0.00001 -0.00001 1.86061 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 -0.00001 0.00000 -0.00001 -0.00001 1.91482 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91167 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15484 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11210 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10436 0.00000 0.00000 0.00000 0.00000 -3.10436 D5 1.19061 -0.00000 0.00000 -0.00000 -0.00000 1.19061 D6 -0.92746 0.00000 0.00000 0.00000 0.00000 -0.92746 D7 -3.03096 -0.00000 0.00000 -0.00000 -0.00000 -3.03096 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04817 -0.00000 0.00000 -0.00000 -0.00000 3.04817 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03833 0.00000 0.00000 0.00000 0.00000 -3.03833 D13 0.10618 0.00000 0.00000 0.00000 0.00000 0.10618 D14 -1.58783 0.00000 0.00000 0.00000 0.00000 -1.58783 D15 2.55516 0.00000 0.00000 0.00000 0.00000 2.55517 D16 0.50291 0.00000 0.00000 0.00000 0.00000 0.50291 D17 1.42458 0.00000 0.00000 0.00000 0.00000 1.42458 D18 -0.71561 0.00000 0.00000 0.00000 0.00000 -0.71561 D19 -2.76787 0.00000 0.00000 0.00000 0.00000 -2.76787 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D30 0.88148 0.00000 0.00000 0.00000 0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 0.00000 0.00000 0.00000 0.00000 -1.16129 D33 3.01139 0.00000 0.00000 0.00000 0.00000 3.01140 D34 -1.14535 -0.00000 0.00000 -0.00000 -0.00000 -1.14535 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96863 D36 -1.17265 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 -0.00000 0.00000 -0.00000 -0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04597 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04910 0.00000 0.00000 0.00000 0.00000 -0.04910 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02705 0.00000 0.00000 0.00000 0.00000 2.02706 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99808 -0.00000 0.00000 -0.00000 -0.00000 0.99808 D55 3.09732 -0.00000 0.00000 -0.00000 -0.00000 3.09732 D56 -1.08692 -0.00000 0.00000 -0.00000 -0.00000 -1.08692 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33597 0.00001 0.00000 0.00001 0.00001 2.33598 D64 -0.80304 0.00001 0.00000 0.00001 0.00001 -0.80303 D65 -1.81552 0.00001 0.00000 0.00001 0.00001 -1.81552 D66 1.32865 0.00001 0.00000 0.00001 0.00001 1.32866 D67 0.27341 0.00001 0.00000 0.00001 0.00001 0.27342 D68 -2.86559 0.00001 0.00000 0.00001 0.00001 -2.86559 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.09571 0.00000 0.00000 0.00000 0.00000 3.09571 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03174 D73 2.84651 0.00000 0.00000 0.00000 0.00000 2.84651 D74 -0.29455 0.00000 0.00000 0.00000 0.00000 -0.29454 D75 -0.30991 0.00000 0.00000 0.00000 0.00000 -0.30990 D76 2.83222 0.00000 0.00000 0.00000 0.00000 2.83223 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03708 0.00000 0.00000 0.00000 0.00000 -0.03708 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10397 0.00000 0.00000 0.00000 0.00000 3.10398 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 0.00000 0.00000 0.00000 0.00000 -3.11077 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01081 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13542 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00403 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02890 -0.00000 0.00000 -0.00000 -0.00000 0.02890 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09503 0.00000 0.00000 0.00000 0.00000 3.09503 D107 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.972871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997959 7.962891 6.676641 2 9 0 -2.063814 10.764065 2.811949 3 9 0 2.428951 9.543907 0.019736 4 8 0 1.047234 8.399858 4.456422 5 7 0 1.088235 11.116842 5.117330 6 7 0 2.050813 10.815766 6.012741 7 7 0 2.794711 12.357223 4.528939 8 7 0 -0.522707 7.364931 6.468731 9 7 0 3.816395 4.330833 11.958531 10 6 0 3.047812 11.587629 5.618677 11 6 0 1.552956 12.026260 4.237334 12 6 0 -0.156693 10.396782 5.118843 13 6 0 -0.093857 9.162166 4.175724 14 6 0 -1.386057 8.299080 4.349929 15 6 0 -1.353690 7.072867 3.430732 16 6 0 -1.511729 7.858367 5.779737 17 6 0 -2.203008 7.296435 8.044301 18 6 0 -0.885312 7.047637 7.757221 19 6 0 3.018620 4.799184 11.244236 20 6 0 0.115895 6.480782 8.667208 21 6 0 -0.085764 6.465834 10.054513 22 6 0 0.860833 5.913484 10.902559 23 6 0 2.039185 5.369701 10.371903 24 6 0 2.256014 5.390484 8.987752 25 6 0 1.300860 5.941905 8.147320 26 6 0 0.035760 9.647533 2.741028 27 6 0 1.180685 9.352818 2.001614 28 6 0 1.317923 9.841608 0.709827 29 6 0 0.344704 10.630078 0.110787 30 6 0 -0.802655 10.931752 0.838484 31 6 0 -0.936668 10.439822 2.127518 32 1 0 3.993006 11.600169 6.143346 33 1 0 0.957238 12.408746 3.420446 34 1 0 0.910669 8.008430 5.338756 35 1 0 -2.250696 8.920758 4.099972 36 1 0 -2.741270 7.101200 8.960972 37 1 0 -0.981438 6.910108 10.478357 38 1 0 0.703670 5.906934 11.976408 39 1 0 3.171519 4.971972 8.581990 40 1 0 1.460717 5.955596 7.074469 41 1 0 1.963498 8.753053 2.449225 42 1 0 0.489255 10.996733 -0.899744 43 1 0 -1.595855 11.543357 0.421228 44 1 0 -0.966822 11.065652 4.822821 45 1 0 -0.325238 10.072030 6.147367 46 1 0 -0.460327 6.479587 3.636694 47 1 0 -2.236945 6.447583 3.586706 48 1 0 -1.328012 7.382579 2.382674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863645 0.000000 3 F 8.733003 5.428644 0.000000 4 O 4.635072 4.239384 4.785621 0.000000 5 N 5.392202 3.921052 5.500646 2.796512 0.000000 6 N 5.836931 5.213243 6.138137 3.043996 1.348690 7 N 7.581412 5.393652 5.327424 4.326624 2.190162 8 N 2.554928 5.225053 7.419552 2.754120 4.300959 9 N 9.355513 12.634210 13.100990 8.972561 10.014729 10 C 7.128069 5.889372 5.992322 3.938912 2.076759 11 C 6.570541 4.087283 4.971678 3.668043 1.348109 12 C 4.052574 3.015587 5.780471 2.424035 1.438171 13 C 4.015801 2.882133 4.876733 1.400711 2.470773 14 C 2.850410 2.983435 5.903766 2.437704 3.827637 15 C 3.745890 3.809476 5.661210 2.928717 5.016109 16 C 1.739034 4.189946 7.179667 2.931325 4.220931 17 C 1.716568 6.278641 9.534139 4.965329 5.830519 18 C 2.543349 6.297334 8.779771 4.056909 5.236635 19 C 8.189700 11.511489 12.200389 7.932568 9.009892 20 C 3.981845 7.575071 9.461064 4.720272 5.919470 21 C 4.704474 8.651138 10.793288 6.030154 6.883743 22 C 6.078547 9.876217 11.579067 6.911547 7.784312 23 C 6.764054 10.153161 11.168853 6.720025 7.845029 24 C 6.289892 9.256178 9.884642 5.572292 7.009640 25 C 4.972637 7.939801 8.961285 4.441688 6.000502 26 C 5.246954 2.379051 3.625400 2.349968 2.985529 27 C 6.422526 3.629743 2.350005 2.636669 3.581621 28 C 7.599953 4.087296 1.341356 4.023542 4.594024 29 C 7.835670 3.621490 2.352051 4.934772 5.084806 30 C 6.907791 2.348022 3.611058 4.787698 4.681693 31 C 5.574821 1.357954 4.070970 3.677106 3.673903 32 H 7.898595 6.962927 6.646284 4.665328 3.118335 33 H 6.783216 3.493136 4.683809 4.141560 2.136724 34 H 4.131511 4.777637 5.740630 0.974873 3.121343 35 H 2.848707 2.256481 6.239851 3.357787 4.123865 36 H 2.454907 7.189298 10.613374 6.027458 6.750117 37 H 4.430322 8.648603 11.311516 6.526758 7.121851 38 H 6.783550 10.734896 12.616107 7.929873 8.621947 39 H 7.116067 9.708265 9.734793 5.769168 7.355499 40 H 4.905843 7.328900 7.973877 3.605490 5.532413 41 H 6.565931 4.516080 2.597020 2.234530 3.670472 42 H 8.875048 4.510982 2.592020 5.978596 6.048006 43 H 7.342740 2.557701 4.511990 5.757629 5.425830 44 H 4.145998 2.310401 6.075903 3.361119 2.076684 45 H 3.445583 3.824470 6.738867 2.745747 2.037281 46 H 4.228598 4.648454 5.551609 2.575293 5.108273 47 H 3.524627 4.388877 6.639358 3.918369 5.933094 48 H 4.643666 3.487137 4.936556 3.313168 5.221237 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328879 6.300082 0.000000 9 N 8.973519 10.984790 7.627021 0.000000 10 C 1.321009 1.357889 5.594852 9.666724 0.000000 11 C 2.205726 1.317773 5.569155 11.133715 2.082090 12 C 2.418199 3.591950 3.338905 9.968074 3.454968 13 C 3.272404 4.321686 2.944800 9.960116 4.223158 14 C 4.572825 5.829185 2.471301 10.035103 5.664227 15 C 5.680379 6.807328 3.163112 10.342721 6.674084 16 C 4.635969 6.352137 1.302443 8.888751 5.892602 17 C 5.882850 7.933886 2.304457 7.768474 7.202021 18 C 5.085552 7.221917 1.375632 6.865717 6.376078 19 C 8.031466 10.112828 6.475299 1.168766 8.816504 20 C 5.438951 7.670325 2.454146 5.398961 6.630955 21 C 6.310530 8.575405 3.722515 4.838425 7.465168 22 C 7.025577 9.267399 4.866180 3.514997 8.055942 23 C 6.975819 9.139832 5.077301 2.599058 7.891332 24 C 6.190839 8.288948 4.238537 3.518973 7.098043 25 C 5.373396 7.515357 2.857981 4.842395 6.428070 26 C 4.016132 4.260382 4.406578 11.292602 4.595355 27 C 4.357348 4.244868 5.177680 11.458947 4.643671 28 C 5.441233 4.805709 6.533515 12.772796 5.489801 29 C 6.146410 5.339067 7.199795 13.860092 6.209714 30 C 5.910048 5.347192 6.670852 13.731831 6.173047 31 C 4.915418 4.833885 5.335958 12.512400 5.420492 32 H 2.098681 2.148337 6.199579 9.310790 1.081124 33 H 3.233185 2.146560 6.076376 12.096542 3.142762 34 H 3.104081 4.808058 1.935330 8.111065 4.178085 35 H 5.074714 6.119595 3.319272 10.937730 6.123141 36 H 6.741967 8.826992 3.347065 7.724199 8.050618 37 H 6.662615 8.906511 4.061329 5.644711 7.856879 38 H 7.840711 10.071915 5.827886 3.489050 8.842287 39 H 6.481277 8.432742 4.882563 3.496848 7.250065 40 H 5.009664 7.017129 2.507412 5.660665 6.029759 41 H 4.118381 4.243368 4.925904 10.649701 4.388164 42 H 7.088982 6.052823 8.276985 14.860663 7.027459 43 H 6.715102 6.067350 7.428539 14.643166 6.969869 44 H 3.253379 3.987939 4.074505 10.915828 4.125910 45 H 2.493368 4.192314 2.733249 9.158825 3.735508 46 H 5.545617 6.777756 2.967854 9.600023 6.505949 47 H 6.584189 7.818518 3.476523 10.545662 7.647067 48 H 6.031635 6.808112 4.164696 11.290487 6.877645 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304364 1.554895 0.000000 14 C 4.747878 2.550082 1.563665 0.000000 15 C 5.799595 3.915474 2.550954 1.532831 0.000000 16 C 5.398392 2.952365 2.506614 1.501457 2.481897 17 C 7.139433 4.728410 4.784909 3.914216 4.696418 18 C 6.566692 4.325356 4.233764 3.664218 4.351842 19 C 10.172289 8.884602 8.870568 8.898422 9.237834 20 C 7.241633 5.291527 5.235193 4.919448 5.470917 21 C 8.212387 6.310168 6.467645 6.131380 6.771307 22 C 9.070297 7.388281 7.530981 7.326427 7.878863 23 C 9.065271 7.595267 7.571347 7.521816 7.911526 24 C 8.191110 6.771458 6.550045 6.575258 6.836728 25 C 7.236775 5.580508 5.299895 5.214976 5.529187 26 C 3.193612 2.500484 1.520111 2.535440 3.005856 27 C 3.504899 3.549022 2.527362 3.634984 3.696433 28 C 4.155870 4.682108 3.803578 4.789702 4.712405 29 C 4.520795 5.038497 4.344055 5.138036 5.153671 30 C 4.277737 4.361758 3.843306 4.427366 4.681280 31 C 3.628545 3.091640 2.556928 3.118307 3.634372 32 H 3.125425 4.440468 5.149548 6.561087 7.512783 33 H 1.080963 2.858914 3.495071 4.821236 5.814817 34 H 4.215284 2.625233 1.921671 2.517381 3.105343 35 H 4.912309 2.757099 2.171629 1.093876 2.160372 36 H 8.062837 5.683560 5.844226 4.953104 5.701731 37 H 8.458636 6.446820 6.751500 6.296871 7.059326 38 H 9.902560 8.241672 8.490186 8.261507 8.866832 39 H 8.441490 7.245616 6.901853 7.053473 7.171243 40 H 6.701552 5.115137 4.593639 4.584666 4.737722 41 H 3.752301 3.784695 2.716778 3.877923 3.845792 42 H 5.346116 6.082810 5.428262 6.192996 6.127495 43 H 4.971003 5.045137 4.692794 5.099416 5.394538 44 H 2.759500 1.091478 2.191816 2.837835 4.246165 45 H 3.315848 1.091665 2.183750 2.738516 4.175260 46 H 5.931244 4.199211 2.760631 2.162460 1.092016 47 H 6.775567 4.719223 3.508381 2.175905 1.093365 48 H 5.770920 4.236040 2.811601 2.171045 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227134 1.371363 0.000000 19 C 7.729386 6.613716 5.696972 0.000000 20 C 3.589483 2.535865 1.466907 4.230207 0.000000 21 C 4.716591 3.035386 2.501063 3.718919 1.401964 22 C 5.971174 4.412404 3.772065 2.452437 2.423541 23 C 6.315888 5.208286 4.266698 1.430295 2.799917 24 C 5.529710 4.940205 3.758762 2.454164 2.423140 25 C 4.145954 3.757985 2.480759 3.721209 1.401718 26 C 3.850922 6.218075 5.724512 10.232717 6.719699 27 C 4.874084 7.224414 6.535229 10.466118 7.335701 28 C 6.135484 8.524633 7.894700 11.802210 8.721235 29 C 6.577669 8.974668 8.533158 12.849235 9.512169 30 C 5.862122 8.191479 7.934867 12.668473 9.052281 31 C 4.509247 6.818564 6.572908 11.426970 7.716828 32 H 6.665990 7.779869 6.864993 8.556980 6.900000 33 H 5.689288 7.583067 7.137513 11.107043 7.960975 34 H 2.466779 4.185916 3.161906 7.043963 3.747529 35 H 2.120462 4.265962 4.329934 9.787419 5.693319 36 H 3.493612 1.080800 2.212796 6.609758 2.938470 37 H 4.822596 2.750657 2.726304 4.587268 2.160722 38 H 6.864023 5.083400 4.650548 2.668741 3.409631 39 H 6.173873 5.880286 4.631037 2.672225 3.408901 40 H 3.759296 4.020112 2.676295 4.599054 2.149694 41 H 4.895914 7.126456 6.260909 9.700442 6.873148 42 H 7.646486 10.046712 9.613940 13.866634 10.585829 43 H 6.503834 8.747356 8.633260 13.561517 9.826289 44 H 3.391061 5.110097 4.976123 9.817685 6.080512 45 H 2.538350 3.850754 3.471638 8.059923 4.409224 46 H 2.756649 4.809488 4.181152 8.532380 5.063408 47 H 2.706591 4.537825 4.424949 9.432706 5.598969 48 H 3.435137 5.729490 5.403141 10.202667 6.511027 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788957 2.426219 1.401185 0.000000 25 C 2.415494 2.790299 2.412740 1.386619 0.000000 26 C 7.976531 9.013016 8.974621 7.878678 6.675339 27 C 8.647991 9.547677 9.309349 8.103243 7.029827 28 C 10.034408 10.933017 10.671171 9.445452 8.397873 29 C 10.789065 11.788765 11.654756 10.483652 9.353024 30 C 10.266136 11.368193 11.397305 10.318512 9.096287 31 C 8.908078 10.035940 10.125795 9.096804 7.840651 32 H 7.635116 8.049783 7.779257 7.047551 6.578717 33 H 8.967547 9.908568 9.951960 9.051945 8.017571 34 H 5.060716 5.945350 5.793878 4.688153 3.508676 35 H 6.794861 8.062289 8.387504 7.527528 6.153710 36 H 2.941298 4.260936 5.276511 5.282056 4.283084 37 H 1.085935 2.137094 3.392396 3.874565 3.402945 38 H 2.151571 1.085309 2.155610 3.407133 3.875535 39 H 3.874253 3.407455 2.155030 1.085331 2.151528 40 H 3.395969 3.875036 3.398672 2.147673 1.084781 41 H 8.201905 8.985425 8.615197 7.358313 6.388265 42 H 11.868253 12.855810 12.693140 11.502784 10.395160 43 H 10.993716 12.148625 12.261464 11.228539 9.972950 44 H 7.021765 8.176086 8.501309 7.742148 6.515171 45 H 5.322385 6.427450 6.749007 6.053719 4.868463 46 H 6.428754 7.406667 7.269281 6.099055 4.872025 47 H 6.816189 7.962612 8.092343 7.104607 5.794046 48 H 7.825644 8.918392 8.900420 7.774365 6.497511 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383404 2.729631 2.396939 1.386205 32 H 5.572105 5.487593 6.306484 7.116387 7.182389 33 H 2.989151 3.376641 3.750699 3.806928 3.456191 34 H 3.193793 3.607880 4.995335 5.875799 5.633270 35 H 2.757320 4.045264 5.007603 5.056824 4.096123 36 H 7.272099 8.299649 9.595222 10.015088 9.187283 37 H 8.270094 9.082774 10.454900 11.094293 10.446662 38 H 9.986513 10.564003 11.949678 12.776146 12.311424 39 H 8.112379 8.152090 9.440345 10.571959 10.548693 40 H 5.868528 6.111742 7.458562 8.461037 8.292918 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909120 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711106 3.937612 4.861590 4.910508 3.989965 45 H 3.451617 4.469042 5.685060 6.099224 5.399193 46 H 3.329295 3.690781 4.799157 5.505149 5.269624 47 H 4.014978 4.757426 5.694991 6.019983 5.451393 48 H 2.668016 3.212571 3.980730 4.301825 3.906041 31 32 33 34 35 31 C 0.000000 32 H 6.463356 0.000000 33 H 3.022450 4.157388 0.000000 34 H 4.431294 4.800912 4.800505 0.000000 35 H 2.815102 7.094959 4.787343 3.515844 0.000000 36 H 7.816590 8.574976 8.517419 5.223043 5.213519 37 H 9.066278 8.095313 9.154648 5.585865 6.807167 38 H 10.965328 8.789611 10.749062 6.965455 8.935864 39 H 9.403977 7.110191 9.319344 4.984986 8.067330 40 H 7.094228 6.256252 7.432935 2.743972 5.604856 41 H 3.370408 5.086405 3.914067 3.164221 4.529075 42 H 3.392303 7.889584 4.569117 6.930110 6.067468 43 H 2.136292 7.998828 4.032678 6.554422 4.565085 44 H 2.767170 5.160368 2.733598 3.624605 2.602194 45 H 4.082683 4.580661 3.813277 2.537668 3.037210 46 H 4.264736 7.234351 6.100096 2.667209 3.062575 47 H 4.444989 8.479260 6.765050 3.925990 2.525911 48 H 3.092732 7.761699 5.617979 3.760559 2.483235 36 37 38 39 40 36 H 0.000000 37 H 2.331519 0.000000 38 H 4.731462 2.467813 0.000000 39 H 6.295896 4.959801 4.299593 0.000000 40 H 4.746367 4.296704 4.960291 2.483340 0.000000 41 H 8.201604 8.748489 10.022713 7.305251 5.428760 42 H 11.083555 12.178860 13.847285 11.549700 9.483928 43 H 9.693914 11.090102 13.060600 11.511255 9.210393 44 H 5.999154 7.018109 8.976454 8.269834 6.088969 45 H 4.751780 5.402391 7.237706 6.645696 4.581941 46 H 5.825551 6.874973 8.440002 6.318161 3.972817 47 H 5.437306 7.020333 8.906549 7.508779 5.106784 48 H 6.734277 8.116861 9.916904 8.030462 5.641475 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423669 5.905307 4.471902 0.000000 45 H 4.544696 7.154037 6.047143 1.775764 0.000000 46 H 3.528973 6.471907 6.104950 4.763971 4.384902 47 H 4.924710 6.946594 6.033089 4.946489 4.832000 48 H 3.566043 5.209495 4.607720 4.432810 4.734091 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342993 0.0740134 0.0660861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0367652420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9823991587 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245592 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002071 -0.000012026 0.000003900 2 9 -0.000000813 -0.000001234 0.000000519 3 9 -0.000000641 0.000001422 0.000001849 4 8 -0.000003543 -0.000007852 0.000000458 5 7 -0.000004147 0.000002974 0.000002463 6 7 0.000000531 -0.000002526 -0.000000227 7 7 -0.000002788 -0.000000214 0.000000701 8 7 0.000002045 -0.000001059 -0.000000459 9 7 -0.009856625 0.005785653 -0.008822906 10 6 -0.000000356 0.000000569 0.000001326 11 6 -0.000000147 0.000001787 -0.000000298 12 6 0.000000294 -0.000001616 0.000000132 13 6 0.000003272 -0.000002206 -0.000001064 14 6 -0.000000445 -0.000003972 -0.000004007 15 6 -0.000004395 -0.000001573 -0.000000274 16 6 0.000008596 0.000000550 0.000000613 17 6 -0.000006276 0.000007059 0.000002478 18 6 0.000010989 -0.000006357 0.000000248 19 6 0.009590261 -0.005629250 0.008586820 20 6 -0.000025669 0.000014979 -0.000023228 21 6 0.000018303 -0.000021657 0.000041287 22 6 -0.000128469 0.000060163 0.000057424 23 6 0.000314301 -0.000184614 0.000282979 24 6 0.000024225 0.000002458 -0.000151483 25 6 0.000043854 -0.000013939 0.000015288 26 6 0.000002649 0.000004881 0.000001264 27 6 -0.000000486 -0.000002608 -0.000000452 28 6 0.000002747 0.000000360 -0.000000654 29 6 0.000000145 0.000000274 0.000000219 30 6 0.000000593 -0.000000228 -0.000000230 31 6 0.000001026 0.000000118 -0.000000452 32 1 -0.000001291 0.000001234 0.000001296 33 1 -0.000001005 0.000001141 0.000000931 34 1 0.000004563 0.000007577 -0.000000949 35 1 0.000002946 0.000004450 0.000001563 36 1 -0.000001435 0.000000065 0.000000151 37 1 0.000002244 -0.000004258 0.000003551 38 1 0.000001815 -0.000001501 -0.000005231 39 1 -0.000003547 0.000002242 0.000004359 40 1 0.000004282 -0.000002657 0.000001942 41 1 0.000001198 0.000001349 0.000000291 42 1 0.000000909 0.000000633 0.000000345 43 1 0.000000440 -0.000000124 -0.000000182 44 1 -0.000000918 -0.000001213 -0.000001578 45 1 -0.000000661 0.000001785 0.000000818 46 1 0.000000883 -0.000000421 -0.000000146 47 1 0.000000782 -0.000000655 -0.000001775 48 1 0.000001835 0.000000040 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856625 RMS 0.001679395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438385 RMS 0.000895830 Search for a local minimum. Step number 167 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313841 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61856 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04994 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86061 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96351 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14721 A41 2.15484 0.00000 0.00000 0.00001 0.00001 2.15485 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07892 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10436 -0.00000 0.00000 -0.00000 -0.00000 -3.10436 D5 1.19061 -0.00000 0.00000 -0.00001 -0.00001 1.19059 D6 -0.92746 -0.00000 0.00000 -0.00002 -0.00002 -0.92748 D7 -3.03096 -0.00000 0.00000 -0.00001 -0.00001 -3.03097 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04817 -0.00000 0.00000 -0.00000 -0.00000 3.04817 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03833 0.00000 0.00000 0.00000 0.00000 -3.03833 D13 0.10618 0.00000 0.00000 0.00000 0.00000 0.10619 D14 -1.58783 0.00000 0.00000 0.00001 0.00001 -1.58782 D15 2.55517 0.00000 0.00000 0.00001 0.00001 2.55517 D16 0.50291 0.00000 0.00000 0.00001 0.00001 0.50292 D17 1.42458 0.00000 0.00000 0.00000 0.00000 1.42458 D18 -0.71561 0.00000 0.00000 0.00000 0.00000 -0.71561 D19 -2.76787 0.00000 0.00000 0.00000 0.00000 -2.76787 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13212 0.00000 0.00000 0.00001 0.00001 3.13213 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88148 -0.00000 0.00000 -0.00000 -0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 -0.00000 0.00000 -0.00000 -0.00000 -1.16129 D33 3.01140 -0.00000 0.00000 -0.00000 -0.00000 3.01140 D34 -1.14535 0.00000 0.00000 0.00000 0.00000 -1.14535 D35 0.96863 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 0.00000 0.00000 0.00000 0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04597 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04910 0.00000 0.00000 0.00000 0.00000 -0.04910 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02706 0.00000 0.00000 0.00000 0.00000 2.02706 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15168 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99808 0.00000 0.00000 0.00000 0.00000 0.99808 D55 3.09732 0.00000 0.00000 0.00001 0.00001 3.09733 D56 -1.08692 0.00000 0.00000 0.00001 0.00001 -1.08691 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97839 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10014 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33598 0.00001 0.00000 0.00002 0.00002 2.33600 D64 -0.80303 0.00000 0.00000 0.00002 0.00002 -0.80301 D65 -1.81552 0.00001 0.00000 0.00003 0.00003 -1.81549 D66 1.32866 0.00001 0.00000 0.00002 0.00002 1.32868 D67 0.27342 0.00001 0.00000 0.00002 0.00002 0.27345 D68 -2.86559 0.00000 0.00000 0.00002 0.00002 -2.86557 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01433 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.09571 0.00000 0.00000 0.00000 0.00000 3.09571 D72 -0.03174 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84651 0.00001 0.00000 0.00003 0.00003 2.84654 D74 -0.29454 0.00001 0.00000 0.00003 0.00003 -0.29451 D75 -0.30990 0.00001 0.00000 0.00003 0.00003 -0.30987 D76 2.83223 0.00001 0.00000 0.00003 0.00003 2.83226 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12849 D78 -0.03708 0.00000 0.00000 0.00000 0.00000 -0.03708 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10398 0.00000 0.00000 0.00000 0.00000 3.10398 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11078 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13542 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02890 -0.00000 0.00000 -0.00000 -0.00000 0.02890 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09503 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033026 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997418 7.962405 6.677246 2 9 0 -2.063732 10.763691 2.812558 3 9 0 2.428833 9.543833 0.019898 4 8 0 1.047611 8.399672 4.456713 5 7 0 1.088500 11.116649 5.117640 6 7 0 2.051176 10.815613 6.012962 7 7 0 2.794850 12.357133 4.529113 8 7 0 -0.522129 7.364633 6.469167 9 7 0 3.798918 4.341682 11.942032 10 6 0 3.048095 11.587537 5.618818 11 6 0 1.553089 12.026106 4.237614 12 6 0 -0.156382 10.396517 5.119258 13 6 0 -0.093554 9.161912 4.176123 14 6 0 -1.385690 8.298745 4.350432 15 6 0 -1.353330 7.072540 3.431222 16 6 0 -1.511226 7.858004 5.780245 17 6 0 -2.202351 7.295996 8.044844 18 6 0 -0.884648 7.047300 7.757669 19 6 0 3.019136 4.799388 11.243955 20 6 0 0.116632 6.480518 8.667569 21 6 0 -0.085020 6.465528 10.054948 22 6 0 0.861564 5.913287 10.902957 23 6 0 2.040097 5.369561 10.372122 24 6 0 2.256913 5.390401 8.987766 25 6 0 1.301662 5.941754 8.147521 26 6 0 0.035904 9.647295 2.741419 27 6 0 1.180776 9.352653 2.001893 28 6 0 1.317857 9.841461 0.710097 29 6 0 0.344531 10.629876 0.111157 30 6 0 -0.802775 10.931475 0.838968 31 6 0 -0.936632 10.439527 2.128010 32 1 0 3.993337 11.600124 6.143401 33 1 0 0.957277 12.408571 3.420785 34 1 0 0.911160 8.008242 5.339054 35 1 0 -2.250386 8.920378 4.100553 36 1 0 -2.740546 7.100713 8.961547 37 1 0 -0.980723 6.909711 10.478815 38 1 0 0.704440 5.906693 11.976801 39 1 0 3.172421 4.971995 8.581931 40 1 0 1.461427 5.955515 7.074660 41 1 0 1.963669 8.752932 2.449423 42 1 0 0.488961 10.996548 -0.899385 43 1 0 -1.596053 11.543034 0.421793 44 1 0 -0.966578 11.065338 4.823313 45 1 0 -0.324813 10.071747 6.147795 46 1 0 -0.459916 6.479309 3.637106 47 1 0 -2.236536 6.447204 3.587261 48 1 0 -1.327754 7.382266 2.383167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863618 0.000000 3 F 8.733006 5.428642 0.000000 4 O 4.635108 4.239373 4.785625 0.000000 5 N 5.392249 3.921039 5.500656 2.796508 0.000000 6 N 5.836983 5.213228 6.138148 3.043981 1.348692 7 N 7.581457 5.393648 5.327443 4.326613 2.190159 8 N 2.554933 5.225028 7.419580 2.754153 4.300973 9 N 9.328333 12.607940 13.079633 8.948016 9.990940 10 C 7.128119 5.889363 5.992338 3.938897 2.076759 11 C 6.570585 4.087282 4.971694 3.668043 1.348110 12 C 4.052618 3.015570 5.780474 2.424036 1.438167 13 C 4.015826 2.882119 4.876731 1.400712 2.470770 14 C 2.850413 2.983413 5.903758 2.437711 3.827637 15 C 3.745872 3.809463 5.661199 2.928724 5.016109 16 C 1.739045 4.189921 7.179672 2.931345 4.220946 17 C 1.716554 6.278609 9.534170 4.965384 5.830576 18 C 2.543330 6.297294 8.779803 4.056950 5.236665 19 C 8.188922 11.510730 12.199905 7.931937 9.009266 20 C 3.981794 7.575005 9.461099 4.720295 5.919479 21 C 4.704421 8.651111 10.793408 6.030258 6.883828 22 C 6.078426 9.876149 11.579213 6.911641 7.784366 23 C 6.763986 10.153081 11.168895 6.720020 7.845007 24 C 6.289809 9.255993 9.884494 5.572124 7.009492 25 C 4.972608 7.939696 8.961236 4.441618 6.000429 26 C 5.246964 2.379049 3.625395 2.349968 2.985530 27 C 6.422540 3.629743 2.350001 2.636673 3.581630 28 C 7.599955 4.087298 1.341352 4.023546 4.594034 29 C 7.835659 3.621492 2.352049 4.934773 5.084812 30 C 6.907773 2.348026 3.611055 4.787696 4.681693 31 C 5.574810 1.357955 4.070966 3.677102 3.673900 32 H 7.898648 6.962918 6.646300 4.665309 3.118335 33 H 6.783255 3.493146 4.683828 4.141567 2.136726 34 H 4.131567 4.777621 5.740626 0.974865 3.121325 35 H 2.848704 2.256452 6.239835 3.357792 4.123861 36 H 2.454899 7.189266 10.613407 6.027516 6.750182 37 H 4.430255 8.648559 11.311615 6.526855 7.121953 38 H 6.783435 10.734829 12.616254 7.929971 8.622021 39 H 7.115989 9.708075 9.734631 5.768988 7.355326 40 H 4.905797 7.328766 7.973805 3.605384 5.532297 41 H 6.565958 4.516080 2.597016 2.234540 3.670485 42 H 8.875032 4.510985 2.592019 5.978598 6.048013 43 H 7.342712 2.557706 4.511988 5.757626 5.425828 44 H 4.146031 2.310384 6.075903 3.361120 2.076682 45 H 3.445644 3.824452 6.738872 2.745750 2.037276 46 H 4.228586 4.648444 5.551610 2.575303 5.108277 47 H 3.524597 4.388859 6.639342 3.918380 5.933097 48 H 4.643646 3.487130 4.936534 3.313166 5.221230 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328889 6.300096 0.000000 9 N 8.950992 10.963894 7.600128 0.000000 10 C 1.321009 1.357891 5.594865 9.646201 0.000000 11 C 2.205730 1.317771 5.569173 11.110904 2.082092 12 C 2.418193 3.591944 3.338913 9.942619 3.454962 13 C 3.272395 4.321680 2.944815 9.934551 4.223149 14 C 4.572819 5.829182 2.471303 10.008542 5.664222 15 C 5.680372 6.807326 3.163119 10.316837 6.674078 16 C 4.635980 6.352148 1.302436 8.861703 5.892613 17 C 5.882919 7.933945 2.304477 7.741530 7.202091 18 C 5.085592 7.221953 1.375630 6.838498 6.376120 19 C 8.030890 10.112315 6.474539 1.142307 8.816007 20 C 5.438974 7.670350 2.454108 5.371775 6.630988 21 C 6.310644 8.575518 3.722537 4.812149 7.465296 22 C 7.025669 9.267504 4.866159 3.489652 8.056063 23 C 6.975807 9.139834 5.077241 2.571888 7.891336 24 C 6.190695 8.288806 4.238397 3.493606 7.097906 25 C 5.373324 7.515289 2.857914 4.816102 6.428004 26 C 4.016128 4.260383 4.406592 11.267702 4.595352 27 C 4.357352 4.244876 5.177706 11.435509 4.643676 28 C 5.441241 4.805726 6.533538 12.749887 5.489813 29 C 6.146416 5.339084 7.199805 13.836321 6.209726 30 C 5.910049 5.347203 6.670852 13.706896 6.173053 31 C 4.915413 4.833888 5.335955 12.486960 5.420490 32 H 2.098681 2.148339 6.199592 9.292303 1.081124 33 H 3.233189 2.146559 6.076396 12.073164 3.142764 34 H 3.104049 4.808029 1.935383 8.085922 4.178052 35 H 5.074707 6.119588 3.319268 10.910881 6.123134 36 H 6.742050 8.827063 3.347086 7.698060 8.050702 37 H 6.662756 8.906644 4.061348 5.619675 7.857035 38 H 7.840827 10.072043 5.827873 3.467890 8.842436 39 H 6.481101 8.432565 4.882438 3.475640 7.249890 40 H 5.009547 7.017018 2.507336 5.635569 6.029649 41 H 4.118388 4.243375 4.925942 10.627177 4.388169 42 H 7.088991 6.052843 8.276996 14.837286 7.027475 43 H 6.715102 6.067361 7.428531 14.617835 6.969876 44 H 3.253378 3.987936 4.074505 10.890072 4.125909 45 H 2.493359 4.192305 2.733254 9.133016 3.735498 46 H 5.545611 6.777757 2.967868 9.574911 6.505944 47 H 6.584185 7.818516 3.476528 10.519607 7.647063 48 H 6.031621 6.808102 4.164701 11.264982 6.877630 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304365 1.554896 0.000000 14 C 4.747881 2.550086 1.563668 0.000000 15 C 5.799600 3.915478 2.550958 1.532832 0.000000 16 C 5.398409 2.952381 2.506627 1.501458 2.481893 17 C 7.139487 4.728453 4.784942 3.914220 4.696411 18 C 6.566724 4.325371 4.233779 3.664208 4.351832 19 C 10.171704 8.883900 8.869876 8.897677 9.237125 20 C 7.241647 5.291511 5.235183 4.919410 5.470887 21 C 8.212479 6.310214 6.467700 6.131389 6.771324 22 C 9.070367 7.388283 7.531009 7.326400 7.878860 23 C 9.065261 7.595221 7.571314 7.521761 7.911484 24 C 8.190964 6.771302 6.549877 6.575096 6.836565 25 C 7.236707 5.580428 5.299815 5.214897 5.529117 26 C 3.193618 2.500485 1.520109 2.535437 3.005854 27 C 3.504913 3.549028 2.527365 3.634984 3.696429 28 C 4.155886 4.682112 3.803578 4.789696 4.712397 29 C 4.520810 5.038496 4.344052 5.138024 5.153659 30 C 4.277746 4.361753 3.843300 4.427351 4.681268 31 C 3.628550 3.091634 2.556921 3.118294 3.634363 32 H 3.125427 4.440462 5.149538 6.561080 7.512774 33 H 1.080963 2.858918 3.495079 4.821246 5.814829 34 H 4.215267 2.625226 1.921669 2.517397 3.105362 35 H 4.912307 2.757100 2.171630 1.093876 2.160374 36 H 8.062899 5.683609 5.844261 4.953109 5.701724 37 H 8.458741 6.446876 6.751549 6.296864 7.059315 38 H 9.902648 8.241689 8.490220 8.261481 8.866823 39 H 8.441316 7.245445 6.901677 7.053314 7.171089 40 H 6.701441 5.115017 4.593524 4.584564 4.737641 41 H 3.752315 3.784707 2.716785 3.877929 3.845794 42 H 5.346131 6.082809 5.428259 6.192983 6.127481 43 H 4.971011 5.045130 4.692786 5.099399 5.394524 44 H 2.759501 1.091478 2.191817 2.837835 4.246167 45 H 3.315845 1.091665 2.183752 2.738524 4.175268 46 H 5.931252 4.199217 2.760637 2.162461 1.092016 47 H 6.775572 4.719230 3.508386 2.175908 1.093365 48 H 5.770917 4.236038 2.811598 2.171042 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227116 1.371372 0.000000 19 C 7.728612 6.612964 5.696212 0.000000 20 C 3.589433 2.535838 1.466875 4.229479 0.000000 21 C 4.716582 3.035340 2.501071 3.718272 1.402038 22 C 5.971117 4.412286 3.772012 2.451973 2.423558 23 C 6.315820 5.208238 4.266651 1.429583 2.799901 24 C 5.529569 4.940185 3.758704 2.453705 2.423156 25 C 4.145883 3.758007 2.480759 3.720568 1.401789 26 C 3.850927 6.218095 5.724522 10.232058 6.719691 27 C 4.874094 7.224447 6.535257 10.465539 7.335720 28 C 6.135488 8.524657 7.894722 11.801653 8.721252 29 C 6.577664 8.974673 8.533163 12.848630 9.512166 30 C 5.862111 8.191469 7.934856 12.667804 9.052255 31 C 4.509238 6.818559 6.572896 11.426273 7.716796 32 H 6.666000 7.779945 6.865042 8.556560 6.900045 33 H 5.689308 7.583112 7.137540 11.106436 7.960982 34 H 2.466815 4.185994 3.161967 7.043307 3.747563 35 H 2.120462 4.265952 4.329914 9.786655 5.693270 36 H 3.493623 1.080802 2.212811 6.609041 2.938457 37 H 4.822578 2.750602 2.726316 4.586695 2.160788 38 H 6.863972 5.083295 4.650512 2.668522 3.409665 39 H 6.173739 5.880274 4.630995 2.672014 3.408933 40 H 3.759208 4.020126 2.676297 4.598490 2.149759 41 H 4.895934 7.126508 6.260956 9.699914 6.873191 42 H 7.646480 10.046715 9.613945 13.866048 10.585828 43 H 6.503818 8.747333 8.633238 13.560823 9.826250 44 H 3.391070 5.110121 4.976122 9.816960 6.080479 45 H 2.538371 3.850810 3.471655 8.059194 4.409202 46 H 2.756646 4.809492 4.181154 8.531711 5.063395 47 H 2.706587 4.537804 4.424932 9.431986 5.598932 48 H 3.435131 5.729480 5.403130 10.201974 6.510999 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789162 2.426595 1.401387 0.000000 25 C 2.415679 2.790506 2.412787 1.386545 0.000000 26 C 7.976590 9.013059 8.974599 7.878508 6.675262 27 C 8.648088 9.547778 9.309360 8.103081 7.029764 28 C 10.034502 10.933121 10.671188 9.445294 8.397812 29 C 10.789129 11.788828 11.654753 10.483487 9.352953 30 C 10.266166 11.368206 11.397274 10.318338 9.096204 31 C 8.908100 10.035937 10.125752 9.096628 7.840563 32 H 7.635265 8.049936 7.779276 7.047427 6.578659 33 H 8.967623 9.908621 9.951947 9.051798 8.017503 34 H 5.060830 5.945444 5.793869 4.687989 3.508611 35 H 6.794845 8.062228 8.387438 7.527372 6.153632 36 H 2.941225 4.260780 5.276472 5.282087 4.283137 37 H 1.085931 2.137001 3.392462 3.874766 3.403109 38 H 2.151525 1.085299 2.155803 3.407501 3.875731 39 H 3.874448 3.407822 2.155227 1.085321 2.151485 40 H 3.396135 3.875239 3.398744 2.147586 1.084779 41 H 8.202034 8.985569 8.615231 7.358161 6.388216 42 H 11.868320 12.855879 12.693143 11.502621 10.395091 43 H 10.993724 12.148610 12.261420 11.228363 9.972861 44 H 7.021781 8.176050 8.501250 7.741994 6.515089 45 H 5.322421 6.427429 6.748947 6.053573 4.868384 46 H 6.428798 7.406705 7.269254 6.098889 4.871957 47 H 6.816182 7.962581 8.092296 7.104462 5.793988 48 H 7.825665 8.918398 8.900382 7.774194 6.497436 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572101 5.487596 6.306496 7.116399 7.182395 33 H 2.989166 3.376662 3.750721 3.806948 3.456209 34 H 3.193787 3.607877 4.995332 5.875793 5.633262 35 H 2.757313 4.045257 5.007589 5.056804 4.096100 36 H 7.272121 8.299685 9.595247 10.015093 9.187273 37 H 8.270139 9.082855 10.454974 11.094335 10.446670 38 H 9.986558 10.564106 11.949783 12.776209 12.311437 39 H 8.112198 8.151915 9.440174 10.571783 10.548511 40 H 5.868419 6.111651 7.458475 8.460939 8.292807 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711107 3.937617 4.861592 4.910504 3.989958 45 H 3.451620 4.469049 5.685065 6.099224 5.399188 46 H 3.329298 3.690785 4.799158 5.505148 5.269621 47 H 4.014974 4.757420 5.694977 6.019963 5.451374 48 H 2.668007 3.212556 3.980711 4.301806 3.906026 31 32 33 34 35 31 C 0.000000 32 H 6.463354 0.000000 33 H 3.022465 4.157390 0.000000 34 H 4.431284 4.800876 4.800498 0.000000 35 H 2.815082 7.094952 4.787346 3.515857 0.000000 36 H 7.816585 8.575070 8.517470 5.223124 5.213511 37 H 9.066283 8.095496 9.154731 5.585977 6.807132 38 H 10.965326 8.789798 10.749129 6.965553 8.935803 39 H 9.403793 7.110023 9.319172 4.984812 8.067175 40 H 7.094110 6.256151 7.432827 2.743868 5.604755 41 H 3.370408 5.086406 3.914086 3.164223 4.529076 42 H 3.392302 7.889600 4.569136 6.930104 6.067445 43 H 2.136292 7.998834 4.032692 6.554413 4.565058 44 H 2.767164 5.160367 2.733602 3.624601 2.602191 45 H 4.082677 4.580652 3.813278 2.537666 3.037216 46 H 4.264733 7.234343 6.100113 2.667229 3.062578 47 H 4.444975 8.479255 6.765062 3.926017 2.525916 48 H 3.092721 7.761681 5.617986 3.760565 2.483235 36 37 38 39 40 36 H 0.000000 37 H 2.331430 0.000000 38 H 4.731318 2.467748 0.000000 39 H 6.295930 4.959992 4.299969 0.000000 40 H 4.746409 4.296843 4.960484 2.483280 0.000000 41 H 8.201660 8.748603 10.022858 7.305082 5.428684 42 H 11.083556 12.178902 13.847355 11.549526 9.483833 43 H 9.693889 11.090086 13.060583 11.511071 9.210277 44 H 5.999183 7.018130 8.976431 8.269665 6.088848 45 H 4.751843 5.402446 7.237703 6.645536 4.581823 46 H 5.825555 6.874989 8.440032 6.318004 3.972744 47 H 5.437283 7.020293 8.906508 7.508648 5.106725 48 H 6.734266 8.116850 9.916902 8.030297 5.641388 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423678 5.905303 4.471891 0.000000 45 H 4.544709 7.154036 6.047135 1.775764 0.000000 46 H 3.528982 6.471905 6.104945 4.763975 4.384909 47 H 4.924711 6.946571 6.033066 4.946492 4.832012 48 H 3.566032 5.209476 4.607707 4.432808 4.734092 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772240 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344457 0.0740677 0.0661388 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9233439705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8689969452 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000540 0.000225 -0.000340 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156634 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003281 0.000003817 -0.000029172 2 9 0.000002052 0.000000665 -0.000004439 3 9 0.000007230 -0.000000242 -0.000003876 4 8 0.000001064 0.000002536 -0.000013702 5 7 0.000002975 0.000005365 0.000003404 6 7 -0.000000639 0.000002287 -0.000005096 7 7 0.000005726 0.000003883 0.000001015 8 7 -0.000005779 0.000011767 0.000003916 9 7 0.035480571 -0.020820428 0.031758647 10 6 -0.000003231 0.000001047 -0.000000999 11 6 -0.000003903 -0.000003775 0.000003934 12 6 -0.000005958 -0.000005432 0.000001992 13 6 -0.000001348 -0.000011521 0.000001303 14 6 0.000001137 -0.000007465 -0.000001378 15 6 -0.000002499 0.000004073 -0.000003439 16 6 -0.000023263 0.000008949 0.000000069 17 6 0.000029032 -0.000005363 -0.000004672 18 6 -0.000042295 0.000006624 -0.000007596 19 6 -0.034524271 0.020263219 -0.030904274 20 6 0.000093259 -0.000048265 0.000083981 21 6 -0.000079992 0.000050612 -0.000152947 22 6 0.000460790 -0.000214289 -0.000206666 23 6 -0.001132616 0.000663970 -0.001017604 24 6 -0.000087094 -0.000008132 0.000546443 25 6 -0.000143603 0.000079659 -0.000051987 26 6 0.000005800 0.000005216 0.000004422 27 6 -0.000001735 -0.000000535 -0.000001996 28 6 -0.000005948 0.000002378 0.000004226 29 6 0.000002059 -0.000000314 -0.000000569 30 6 -0.000000459 0.000000247 0.000000096 31 6 -0.000001614 0.000000304 0.000001356 32 1 -0.000001055 0.000001261 0.000001212 33 1 -0.000001155 0.000000476 0.000001146 34 1 -0.000004538 -0.000003222 0.000015609 35 1 0.000003451 0.000002981 0.000001426 36 1 0.000003211 -0.000001337 -0.000003832 37 1 -0.000013855 0.000006288 -0.000014370 38 1 -0.000011271 0.000002191 0.000018179 39 1 0.000014712 -0.000004045 -0.000013673 40 1 -0.000014840 0.000006383 -0.000006585 41 1 0.000000168 0.000000948 0.000001952 42 1 0.000000917 0.000000687 0.000000029 43 1 0.000000256 -0.000000074 -0.000000335 44 1 -0.000000190 -0.000000807 -0.000001160 45 1 -0.000001869 -0.000001221 -0.000001412 46 1 0.000000732 -0.000000554 0.000001062 47 1 0.000001059 0.000000784 0.000000148 48 1 0.000002102 -0.000001596 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480571 RMS 0.006044984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971005 RMS 0.003224538 Search for a local minimum. Step number 168 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313773 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61856 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04994 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86061 -0.00001 0.00000 -0.00001 -0.00001 1.86060 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96351 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 -0.00001 0.00000 -0.00001 -0.00001 1.91482 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15484 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24376 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10343 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07892 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00845 D4 -3.10436 0.00000 0.00000 0.00000 0.00000 -3.10436 D5 1.19059 -0.00000 0.00000 -0.00000 -0.00000 1.19059 D6 -0.92748 0.00000 0.00000 0.00000 0.00000 -0.92748 D7 -3.03097 -0.00000 0.00000 -0.00000 -0.00000 -3.03098 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04817 -0.00000 0.00000 -0.00000 -0.00000 3.04817 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12938 D12 -3.03833 0.00000 0.00000 0.00000 0.00000 -3.03833 D13 0.10619 0.00000 0.00000 0.00000 0.00000 0.10619 D14 -1.58782 0.00000 0.00000 0.00000 0.00000 -1.58782 D15 2.55517 0.00000 0.00000 0.00000 0.00000 2.55518 D16 0.50292 0.00000 0.00000 0.00000 0.00000 0.50292 D17 1.42458 0.00000 0.00000 0.00000 0.00000 1.42458 D18 -0.71561 0.00000 0.00000 0.00000 0.00000 -0.71561 D19 -2.76787 0.00000 0.00000 0.00000 0.00000 -2.76787 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88148 0.00000 0.00000 0.00000 0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 0.00000 0.00000 0.00000 0.00000 -1.16129 D33 3.01140 0.00000 0.00000 0.00000 0.00000 3.01140 D34 -1.14535 -0.00000 0.00000 -0.00000 -0.00000 -1.14535 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 -0.00000 0.00000 -0.00000 -0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04597 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04910 0.00000 0.00000 0.00000 0.00000 -0.04910 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02706 0.00000 0.00000 0.00000 0.00000 2.02706 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15168 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99808 -0.00000 0.00000 -0.00000 -0.00000 0.99808 D55 3.09733 -0.00000 0.00000 -0.00000 -0.00000 3.09732 D56 -1.08691 -0.00000 0.00000 -0.00000 -0.00000 -1.08692 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97839 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33600 0.00001 0.00000 0.00001 0.00001 2.33601 D64 -0.80301 0.00001 0.00000 0.00001 0.00001 -0.80301 D65 -1.81549 0.00001 0.00000 0.00001 0.00001 -1.81548 D66 1.32868 0.00001 0.00000 0.00001 0.00001 1.32868 D67 0.27345 0.00001 0.00000 0.00001 0.00001 0.27345 D68 -2.86557 0.00001 0.00000 0.00001 0.00001 -2.86556 D69 -0.01433 -0.00000 0.00000 -0.00000 -0.00000 -0.01433 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.09571 0.00000 0.00000 0.00000 0.00000 3.09572 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84654 0.00000 0.00000 0.00000 0.00000 2.84654 D74 -0.29451 0.00000 0.00000 0.00000 0.00000 -0.29451 D75 -0.30987 0.00000 0.00000 0.00000 0.00000 -0.30987 D76 2.83226 0.00000 0.00000 0.00000 0.00000 2.83226 D77 3.12849 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03708 0.00000 0.00000 0.00000 0.00000 -0.03708 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10398 0.00000 0.00000 0.00000 0.00000 3.10398 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00330 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 0.00000 0.00000 0.00000 0.00000 -3.11078 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02890 -0.00000 0.00000 -0.00000 -0.00000 0.02889 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00105 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 -0.00000 0.00000 -0.00000 -0.00000 -0.00985 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.972593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997975 7.962856 6.676628 2 9 0 -2.063803 10.764089 2.811967 3 9 0 2.428928 9.543885 0.019720 4 8 0 1.047229 8.399843 4.456413 5 7 0 1.088256 11.116825 5.117331 6 7 0 2.050842 10.815730 6.012728 7 7 0 2.794737 12.357196 4.528933 8 7 0 -0.522711 7.364941 6.468735 9 7 0 3.816409 4.330889 11.958545 10 6 0 3.047843 11.587588 5.618660 11 6 0 1.552975 12.026247 4.237339 12 6 0 -0.156678 10.396774 5.118849 13 6 0 -0.093856 9.162162 4.175724 14 6 0 -1.386063 8.299086 4.349930 15 6 0 -1.353711 7.072877 3.430727 16 6 0 -1.511736 7.858366 5.779736 17 6 0 -2.203024 7.296402 8.044289 18 6 0 -0.885321 7.047629 7.757219 19 6 0 3.018629 4.799228 11.244247 20 6 0 0.115889 6.480785 8.667209 21 6 0 -0.085798 6.465786 10.054509 22 6 0 0.860804 5.913450 10.902558 23 6 0 2.039190 5.369731 10.371912 24 6 0 2.256046 5.390564 8.987766 25 6 0 1.300886 5.941971 8.147330 26 6 0 0.035759 9.647535 2.741029 27 6 0 1.180674 9.352807 2.001607 28 6 0 1.317909 9.841598 0.709820 29 6 0 0.344695 10.630082 0.110788 30 6 0 -0.802654 10.931768 0.838494 31 6 0 -0.936664 10.439836 2.127528 32 1 0 3.993044 11.600114 6.143318 33 1 0 0.957251 12.408747 3.420462 34 1 0 0.910669 8.008424 5.338751 35 1 0 -2.250698 8.920774 4.099979 36 1 0 -2.741291 7.101154 8.960954 37 1 0 -0.981499 6.910009 10.478350 38 1 0 0.703619 5.906860 11.976404 39 1 0 3.171575 4.972101 8.582010 40 1 0 1.460766 5.955698 7.074483 41 1 0 1.963483 8.753031 2.449210 42 1 0 0.489244 10.996738 -0.899742 43 1 0 -1.595850 11.543384 0.421245 44 1 0 -0.966803 11.065651 4.822834 45 1 0 -0.325219 10.072018 6.147372 46 1 0 -0.460353 6.479587 3.636685 47 1 0 -2.236972 6.447602 3.586700 48 1 0 -1.328032 7.382594 2.382670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863660 0.000000 3 F 8.733004 5.428644 0.000000 4 O 4.635082 4.239385 4.785621 0.000000 5 N 5.392236 3.921046 5.500653 2.796513 0.000000 6 N 5.836969 5.213236 6.138134 3.043989 1.348690 7 N 7.581447 5.393642 5.327432 4.326625 2.190162 8 N 2.554927 5.225047 7.419552 2.754118 4.300945 9 N 9.355515 12.634193 13.100991 8.972554 10.014686 10 C 7.128106 5.889363 5.992320 3.938908 2.076760 11 C 6.570573 4.087274 4.971693 3.668049 1.348109 12 C 4.052605 3.015585 5.780475 2.424036 1.438171 13 C 4.015814 2.882134 4.876733 1.400711 2.470773 14 C 2.850410 2.983438 5.903761 2.437704 3.827637 15 C 3.745870 3.809480 5.661202 2.928717 5.016109 16 C 1.739034 4.189947 7.179665 2.931327 4.220935 17 C 1.716568 6.278649 9.534142 4.965337 5.830543 18 C 2.543349 6.297334 8.779774 4.056914 5.236637 19 C 8.189702 11.511474 12.200390 7.932562 9.009854 20 C 3.981846 7.575065 9.461067 4.720273 5.919459 21 C 4.704474 8.651146 10.793310 6.030175 6.883770 22 C 6.078547 9.876219 11.579086 6.911562 7.784324 23 C 6.764056 10.153148 11.168855 6.720021 7.844997 24 C 6.289895 9.256152 9.884625 5.572267 7.009569 25 C 4.972640 7.939777 8.961267 4.441660 6.000435 26 C 5.246963 2.379051 3.625400 2.349968 2.985528 27 C 6.422530 3.629743 2.350005 2.636669 3.581625 28 C 7.599956 4.087296 1.341356 4.023542 4.594029 29 C 7.835674 3.621490 2.352051 4.934772 5.084808 30 C 6.907798 2.348022 3.611058 4.787698 4.681691 31 C 5.574831 1.357954 4.070970 3.677106 3.673900 32 H 7.898634 6.962918 6.646277 4.665320 3.118335 33 H 6.783242 3.493126 4.683836 4.141570 2.136724 34 H 4.131523 4.777636 5.740631 0.974873 3.121332 35 H 2.848710 2.256483 6.239846 3.357787 4.123864 36 H 2.454906 7.189307 10.613377 6.027468 6.750147 37 H 4.430322 8.648626 11.311554 6.526796 7.121917 38 H 6.783549 10.734906 12.616138 7.929899 8.621981 39 H 7.116069 9.708229 9.734759 5.769125 7.355396 40 H 4.905847 7.328864 7.973839 3.605433 5.532308 41 H 6.565935 4.516080 2.597020 2.234530 3.670478 42 H 8.875051 4.510982 2.592020 5.978596 6.048009 43 H 7.342748 2.557700 4.511990 5.757629 5.425827 44 H 4.146028 2.310397 6.075909 3.361120 2.076683 45 H 3.445621 3.824469 6.738870 2.745747 2.037281 46 H 4.228577 4.648458 5.551603 2.575294 5.108275 47 H 3.524596 4.388879 6.639348 3.918370 5.933095 48 H 4.643650 3.487143 4.936543 3.313166 5.221235 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328863 6.300071 0.000000 9 N 8.973468 10.984742 7.627021 0.000000 10 C 1.321009 1.357889 5.594839 9.666670 0.000000 11 C 2.205726 1.317773 5.569144 11.133673 2.082090 12 C 2.418199 3.591950 3.338889 9.968040 3.454968 13 C 3.272399 4.321685 2.944795 9.960104 4.223153 14 C 4.572822 5.829184 2.471303 10.035104 5.664224 15 C 5.680375 6.807327 3.163124 10.342742 6.674080 16 C 4.635973 6.352140 1.302443 8.888751 5.892605 17 C 5.882880 7.933913 2.304457 7.768477 7.202052 18 C 5.085557 7.221922 1.375633 6.865718 6.376084 19 C 8.031420 10.112786 6.475299 1.168766 8.816457 20 C 5.438939 7.670317 2.454146 5.398962 6.630946 21 C 6.310566 8.575441 3.722520 4.838425 7.465207 22 C 7.025595 9.267419 4.866183 3.514997 8.055965 23 C 6.975782 9.139799 5.077302 2.599058 7.891295 24 C 6.190751 8.288868 4.238534 3.518973 7.097952 25 C 5.373313 7.515284 2.857977 4.842396 6.427988 26 C 4.016124 4.260378 4.406576 11.292592 4.595347 27 C 4.357342 4.244871 5.177679 11.458943 4.643666 28 C 5.441228 4.805713 6.533514 12.772793 5.489796 29 C 6.146405 5.339066 7.199793 13.860085 6.209708 30 C 5.910042 5.347186 6.670849 13.731820 6.173039 31 C 4.915411 4.833877 5.335954 12.512387 5.420483 32 H 2.098681 2.148337 6.199566 9.310730 1.081124 33 H 3.233185 2.146560 6.076366 12.096505 3.142762 34 H 3.104063 4.808049 1.935332 8.111058 4.178070 35 H 5.074712 6.119592 3.319270 10.937727 6.123138 36 H 6.742007 8.827027 3.347064 7.724205 8.050658 37 H 6.662696 8.906591 4.061338 5.644710 7.856967 38 H 7.840755 10.071963 5.827890 3.489050 8.842339 39 H 6.481146 8.432619 4.882557 3.496849 7.249925 40 H 5.009534 7.017013 2.507404 5.660664 6.029628 41 H 4.118376 4.243375 4.925903 10.649700 4.388161 42 H 7.088977 6.052822 8.276983 14.860657 7.027453 43 H 6.715096 6.067342 7.428535 14.643152 6.969861 44 H 3.253381 3.987938 4.074489 10.915791 4.125911 45 H 2.493371 4.192315 2.733229 9.158786 3.735510 46 H 5.545612 6.777758 2.967869 9.600050 6.505946 47 H 6.584186 7.818516 3.476540 10.545695 7.647064 48 H 6.031628 6.808108 4.164706 11.290507 6.877636 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304365 1.554895 0.000000 14 C 4.747878 2.550082 1.563664 0.000000 15 C 5.799597 3.915474 2.550955 1.532831 0.000000 16 C 5.398395 2.952367 2.506616 1.501457 2.481896 17 C 7.139456 4.728429 4.784918 3.914216 4.696408 18 C 6.566695 4.325355 4.233766 3.664220 4.351846 19 C 10.172252 8.884571 8.870557 8.898423 9.237854 20 C 7.241623 5.291514 5.235190 4.919449 5.470927 21 C 8.212415 6.310185 6.467660 6.131387 6.771311 22 C 9.070311 7.388286 7.530990 7.326432 7.878872 23 C 9.065241 7.595240 7.571338 7.521818 7.911544 24 C 8.191041 6.771403 6.550018 6.575255 6.836754 25 C 7.236712 5.580454 5.299867 5.214972 5.529212 26 C 3.193613 2.500484 1.520111 2.535439 3.005856 27 C 3.504909 3.549025 2.527362 3.634981 3.696427 28 C 4.155880 4.682111 3.803578 4.789698 4.712399 29 C 4.520801 5.038500 4.344055 5.138033 5.153667 30 C 4.277735 4.361759 3.843306 4.427365 4.681279 31 C 3.628541 3.091640 2.556929 3.118307 3.634373 32 H 3.125425 4.440468 5.149542 6.561083 7.512777 33 H 1.080963 2.858914 3.495076 4.821239 5.814822 34 H 4.215277 2.625224 1.921670 2.517385 3.105354 35 H 4.912307 2.757099 2.171629 1.093876 2.160372 36 H 8.062866 5.683583 5.844236 4.953103 5.701718 37 H 8.458703 6.446868 6.751533 6.296883 7.059324 38 H 9.902597 8.241693 8.490204 8.261514 8.866837 39 H 8.441386 7.245539 6.901812 7.053467 7.171276 40 H 6.701451 5.115055 4.593590 4.584658 4.737756 41 H 3.752315 3.784699 2.716778 3.877919 3.845785 42 H 5.346122 6.082813 5.428262 6.192993 6.127490 43 H 4.970999 5.045138 4.692794 5.099416 5.394538 44 H 2.759498 1.091478 2.191816 2.837834 4.246164 45 H 3.315848 1.091665 2.183750 2.738517 4.175262 46 H 5.931248 4.199212 2.760632 2.162460 1.092016 47 H 6.775567 4.719223 3.508381 2.175905 1.093365 48 H 5.770920 4.236039 2.811600 2.171045 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227134 1.371363 0.000000 19 C 7.729386 6.613718 5.696973 0.000000 20 C 3.589483 2.535866 1.466907 4.230208 0.000000 21 C 4.716594 3.035383 2.501064 3.718919 1.401964 22 C 5.971177 4.412403 3.772065 2.452437 2.423542 23 C 6.315889 5.208288 4.266699 1.430295 2.799918 24 C 5.529709 4.940209 3.758763 2.454164 2.423141 25 C 4.145951 3.757990 2.480760 3.721209 1.401718 26 C 3.850922 6.218081 5.724514 10.232708 6.719697 27 C 4.874083 7.224418 6.535232 10.466115 7.335703 28 C 6.135483 8.524636 7.894702 11.802208 8.721236 29 C 6.577668 8.974671 8.533159 12.849229 9.512169 30 C 5.862121 8.191483 7.934867 12.668463 9.052279 31 C 4.509248 6.818570 6.572908 11.426958 7.716825 32 H 6.665993 7.779902 6.865001 8.556927 6.899991 33 H 5.689291 7.583085 7.137515 11.107010 7.960966 34 H 2.466785 4.185928 3.161913 7.043956 3.747531 35 H 2.120462 4.265963 4.329934 9.787416 5.693318 36 H 3.493612 1.080800 2.212796 6.609763 2.938472 37 H 4.822603 2.750650 2.726306 4.587267 2.160723 38 H 6.864027 5.083397 4.650549 2.668741 3.409631 39 H 6.173869 5.880292 4.631037 2.672225 3.408901 40 H 3.759292 4.020120 2.676296 4.599054 2.149694 41 H 4.895914 7.126461 6.260913 9.700441 6.873151 42 H 7.646485 10.046715 9.613941 13.866629 10.585829 43 H 6.503834 8.747360 8.633260 13.561505 9.826285 44 H 3.391061 5.110113 4.976119 9.817651 6.080496 45 H 2.538353 3.850778 3.471635 8.059886 4.409207 46 H 2.756647 4.809476 4.181156 8.532405 5.063421 47 H 2.706590 4.537809 4.424954 9.432736 5.598985 48 H 3.435137 5.729482 5.403144 10.202686 6.511037 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788957 2.426219 1.401185 0.000000 25 C 2.415493 2.790299 2.412740 1.386619 0.000000 26 C 7.976546 9.013027 8.974615 7.878655 6.675316 27 C 8.648010 9.547693 9.309347 8.103222 7.029806 28 C 10.034427 10.933033 10.671170 9.445433 8.397854 29 C 10.789081 11.788778 11.654752 10.483632 9.353004 30 C 10.266149 11.368201 11.397297 10.318489 9.096265 31 C 8.908091 10.035947 10.125786 9.096780 7.840628 32 H 7.635161 8.049810 7.779217 7.047450 6.578629 33 H 8.967570 9.908580 9.951934 9.051886 8.017516 34 H 5.060736 5.945364 5.793873 4.688127 3.508649 35 H 6.794865 8.062291 8.387501 7.527521 6.153703 36 H 2.941292 4.260934 5.276516 5.282065 4.283093 37 H 1.085935 2.137093 3.392395 3.874565 3.402945 38 H 2.151571 1.085309 2.155610 3.407132 3.875535 39 H 3.874253 3.407454 2.155030 1.085331 2.151528 40 H 3.395969 3.875035 3.398671 2.147673 1.084781 41 H 8.201927 8.985444 8.615198 7.358293 6.388244 42 H 11.868270 12.855823 12.693137 11.502765 10.395141 43 H 10.993727 12.148631 12.261455 11.228516 9.972928 44 H 7.021777 8.176086 8.501280 7.742095 6.515120 45 H 5.322401 6.427452 6.748975 6.053658 4.868402 46 H 6.428760 7.406679 7.269304 6.099087 4.872055 47 H 6.816189 7.962620 8.092371 7.104650 5.794088 48 H 7.825650 8.918401 8.900437 7.774386 6.497531 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824714 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572095 5.487585 6.306476 7.116378 7.182379 33 H 2.989159 3.376661 3.750721 3.806943 3.456196 34 H 3.193793 3.607881 4.995336 5.875799 5.633270 35 H 2.757319 4.045260 5.007599 5.056821 4.096121 36 H 7.272106 8.299655 9.595226 10.015093 9.187289 37 H 8.270126 9.082809 10.454935 11.094325 10.446690 38 H 9.986533 10.564029 11.949704 12.776168 12.311441 39 H 8.112341 8.152053 9.440310 10.571924 10.548657 40 H 5.868486 6.111700 7.458523 8.461000 8.292882 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711106 3.937616 4.861595 4.910512 3.989967 45 H 3.451618 4.469044 5.685063 6.099227 5.399194 46 H 3.329297 3.690778 4.799153 5.505148 5.269625 47 H 4.014976 4.757420 5.694983 6.019976 5.451390 48 H 2.668015 3.212562 3.980720 4.301818 3.906039 31 32 33 34 35 31 C 0.000000 32 H 6.463346 0.000000 33 H 3.022450 4.157388 0.000000 34 H 4.431293 4.800896 4.800504 0.000000 35 H 2.815101 7.094957 4.787341 3.515846 0.000000 36 H 7.816597 8.575021 8.517442 5.223055 5.213519 37 H 9.066306 8.095409 9.154706 5.585901 6.807177 38 H 10.965343 8.789672 10.749093 6.965477 8.935868 39 H 9.403940 7.110034 9.319255 4.984946 8.067320 40 H 7.094190 6.256111 7.432848 2.743913 5.604847 41 H 3.370407 5.086397 3.914089 3.164222 4.529072 42 H 3.392303 7.889575 4.569132 6.930110 6.067464 43 H 2.136292 7.998817 4.032677 6.554422 4.565084 44 H 2.767170 5.160369 2.733594 3.624598 2.602192 45 H 4.082683 4.580664 3.813275 2.537657 3.037211 46 H 4.264739 7.234345 6.100106 2.667222 3.062575 47 H 4.444988 8.479256 6.765054 3.926002 2.525910 48 H 3.092733 7.761688 5.617984 3.760567 2.483236 36 37 38 39 40 36 H 0.000000 37 H 2.331500 0.000000 38 H 4.731456 2.467812 0.000000 39 H 6.295907 4.959800 4.299593 0.000000 40 H 4.746380 4.296705 4.960291 2.483338 0.000000 41 H 8.201610 8.748527 10.022742 7.305213 5.428715 42 H 11.083559 12.178892 13.847309 11.549666 9.483892 43 H 9.693920 11.090128 13.060614 11.511220 9.210359 44 H 5.999174 7.018150 8.976469 8.269760 6.088894 45 H 4.751809 5.402441 7.237725 6.645614 4.581852 46 H 5.825536 6.874972 8.440010 6.318201 3.972860 47 H 5.437286 7.020318 8.906549 7.508835 5.106845 48 H 6.734265 8.116862 9.916911 8.030489 5.641501 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423673 5.905312 4.471903 0.000000 45 H 4.544698 7.154040 6.047144 1.775764 0.000000 46 H 3.528969 6.471905 6.104952 4.763972 4.384903 47 H 4.924704 6.946586 6.033087 4.946488 4.832002 48 H 3.566033 5.209488 4.607720 4.432810 4.734091 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342991 0.0740137 0.0660860 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0370936815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9827276056 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245592 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002045 -0.000011936 0.000003929 2 9 -0.000000806 -0.000001221 0.000000525 3 9 -0.000000640 0.000001424 0.000001850 4 8 -0.000003513 -0.000007781 0.000000499 5 7 -0.000004074 0.000002844 0.000002380 6 7 0.000000509 -0.000002490 -0.000000192 7 7 -0.000002792 -0.000000206 0.000000708 8 7 0.000002047 -0.000001062 -0.000000460 9 7 -0.009856668 0.005785502 -0.008822932 10 6 -0.000000358 0.000000575 0.000001331 11 6 -0.000000168 0.000001829 -0.000000266 12 6 0.000000308 -0.000001539 0.000000142 13 6 0.000003266 -0.000002122 -0.000001044 14 6 -0.000000436 -0.000003896 -0.000003962 15 6 -0.000004351 -0.000001561 -0.000000287 16 6 0.000008579 0.000000471 0.000000587 17 6 -0.000006305 0.000006964 0.000002447 18 6 0.000010997 -0.000006303 0.000000270 19 6 0.009590300 -0.005629109 0.008586843 20 6 -0.000025669 0.000014960 -0.000023235 21 6 0.000018337 -0.000021584 0.000041296 22 6 -0.000128479 0.000060140 0.000057421 23 6 0.000314303 -0.000184604 0.000282980 24 6 0.000024229 0.000002465 -0.000151482 25 6 0.000043810 -0.000014032 0.000015279 26 6 0.000002544 0.000004672 0.000001181 27 6 -0.000000417 -0.000002472 -0.000000399 28 6 0.000002748 0.000000360 -0.000000654 29 6 0.000000152 0.000000287 0.000000225 30 6 0.000000597 -0.000000220 -0.000000227 31 6 0.000001008 0.000000088 -0.000000464 32 1 -0.000001290 0.000001231 0.000001295 33 1 -0.000000994 0.000001116 0.000000912 34 1 0.000004532 0.000007509 -0.000000982 35 1 0.000002910 0.000004402 0.000001576 36 1 -0.000001434 0.000000057 0.000000151 37 1 0.000002252 -0.000004239 0.000003549 38 1 0.000001820 -0.000001492 -0.000005230 39 1 -0.000003549 0.000002238 0.000004359 40 1 0.000004289 -0.000002638 0.000001942 41 1 0.000001188 0.000001332 0.000000284 42 1 0.000000908 0.000000630 0.000000343 43 1 0.000000438 -0.000000129 -0.000000184 44 1 -0.000000905 -0.000001193 -0.000001575 45 1 -0.000000681 0.000001768 0.000000810 46 1 0.000000890 -0.000000414 -0.000000155 47 1 0.000000789 -0.000000662 -0.000001766 48 1 0.000001823 0.000000040 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856668 RMS 0.001679393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438369 RMS 0.000895829 Search for a local minimum. Step number 169 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313840 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98113 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14721 A41 2.15484 0.00000 0.00000 0.00001 0.00001 2.15485 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24376 0.00000 0.00000 0.00001 0.00001 2.24377 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10343 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10647 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D3 0.00845 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10436 -0.00000 0.00000 -0.00000 -0.00000 -3.10436 D5 1.19059 -0.00000 0.00000 -0.00001 -0.00001 1.19058 D6 -0.92748 -0.00000 0.00000 -0.00002 -0.00002 -0.92750 D7 -3.03098 -0.00000 0.00000 -0.00001 -0.00001 -3.03099 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04817 -0.00000 0.00000 -0.00000 -0.00000 3.04816 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12938 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03833 0.00000 0.00000 0.00000 0.00000 -3.03833 D13 0.10619 0.00000 0.00000 0.00000 0.00000 0.10619 D14 -1.58782 0.00000 0.00000 0.00001 0.00001 -1.58781 D15 2.55518 0.00000 0.00000 0.00001 0.00001 2.55518 D16 0.50292 0.00000 0.00000 0.00001 0.00001 0.50293 D17 1.42458 0.00000 0.00000 0.00000 0.00000 1.42459 D18 -0.71561 0.00000 0.00000 0.00000 0.00000 -0.71560 D19 -2.76787 0.00000 0.00000 0.00000 0.00000 -2.76786 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13213 0.00000 0.00000 0.00001 0.00001 3.13213 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88148 -0.00000 0.00000 -0.00000 -0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 -0.00000 0.00000 -0.00000 -0.00000 -1.16129 D33 3.01140 -0.00000 0.00000 -0.00000 -0.00000 3.01140 D34 -1.14535 0.00000 0.00000 0.00000 0.00000 -1.14534 D35 0.96863 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 0.00000 0.00000 0.00000 0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06777 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04597 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04910 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02706 0.00000 0.00000 0.00000 0.00000 2.02707 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15167 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99808 0.00000 0.00000 0.00000 0.00000 0.99808 D55 3.09732 0.00000 0.00000 0.00001 0.00001 3.09733 D56 -1.08692 0.00000 0.00000 0.00001 0.00001 -1.08691 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07734 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08380 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10013 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33601 0.00001 0.00000 0.00002 0.00002 2.33604 D64 -0.80301 0.00000 0.00000 0.00002 0.00002 -0.80299 D65 -1.81548 0.00001 0.00000 0.00003 0.00003 -1.81546 D66 1.32868 0.00001 0.00000 0.00002 0.00002 1.32870 D67 0.27345 0.00001 0.00000 0.00002 0.00002 0.27348 D68 -2.86556 0.00000 0.00000 0.00002 0.00002 -2.86555 D69 -0.01433 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.09572 0.00000 0.00000 0.00000 0.00000 3.09572 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84654 0.00001 0.00000 0.00003 0.00003 2.84657 D74 -0.29451 0.00001 0.00000 0.00003 0.00003 -0.29448 D75 -0.30987 0.00001 0.00000 0.00003 0.00003 -0.30984 D76 2.83226 0.00001 0.00000 0.00003 0.00003 2.83229 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03708 0.00000 0.00000 0.00000 0.00000 -0.03708 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10398 0.00000 0.00000 0.00000 0.00000 3.10398 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00330 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 -0.00000 0.00000 -0.00000 -0.00000 -3.11078 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09792 D102 0.02889 -0.00000 0.00000 -0.00000 -0.00000 0.02889 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D108 -0.00105 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00985 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033027 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997434 7.962371 6.677233 2 9 0 -2.063721 10.763715 2.812576 3 9 0 2.428811 9.543812 0.019882 4 8 0 1.047606 8.399657 4.456704 5 7 0 1.088521 11.116632 5.117641 6 7 0 2.051204 10.815577 6.012949 7 7 0 2.794876 12.357105 4.529107 8 7 0 -0.522133 7.364643 6.469170 9 7 0 3.798932 4.341737 11.942046 10 6 0 3.048126 11.587496 5.618801 11 6 0 1.553109 12.026093 4.237619 12 6 0 -0.156366 10.396509 5.119264 13 6 0 -0.093553 9.161908 4.176123 14 6 0 -1.385696 8.298752 4.350433 15 6 0 -1.353351 7.072551 3.431217 16 6 0 -1.511232 7.858003 5.780244 17 6 0 -2.202367 7.295964 8.044832 18 6 0 -0.884657 7.047292 7.757666 19 6 0 3.019146 4.799431 11.243967 20 6 0 0.116626 6.480522 8.667570 21 6 0 -0.085053 6.465481 10.054945 22 6 0 0.861535 5.913254 10.902956 23 6 0 2.040101 5.369591 10.372130 24 6 0 2.256944 5.390480 8.987779 25 6 0 1.301688 5.941819 8.147531 26 6 0 0.035902 9.647296 2.741420 27 6 0 1.180765 9.352642 2.001886 28 6 0 1.317844 9.841451 0.710089 29 6 0 0.344523 10.629880 0.111159 30 6 0 -0.802775 10.931491 0.838978 31 6 0 -0.936629 10.439541 2.128020 32 1 0 3.993374 11.600069 6.143374 33 1 0 0.957290 12.408573 3.420801 34 1 0 0.911160 8.008236 5.339050 35 1 0 -2.250387 8.920393 4.100560 36 1 0 -2.740567 7.100667 8.961529 37 1 0 -0.980783 6.909614 10.478808 38 1 0 0.704389 5.906620 11.976798 39 1 0 3.172477 4.972122 8.581950 40 1 0 1.461475 5.955616 7.074674 41 1 0 1.963654 8.752911 2.449409 42 1 0 0.488951 10.996552 -0.899384 43 1 0 -1.596049 11.543060 0.421810 44 1 0 -0.966559 11.065338 4.823327 45 1 0 -0.324794 10.071736 6.147801 46 1 0 -0.459943 6.479310 3.637096 47 1 0 -2.236563 6.447223 3.587255 48 1 0 -1.327774 7.382281 2.383163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863633 0.000000 3 F 8.733007 5.428642 0.000000 4 O 4.635117 4.239373 4.785625 0.000000 5 N 5.392283 3.921033 5.500663 2.796510 0.000000 6 N 5.837020 5.213222 6.138145 3.043974 1.348692 7 N 7.581490 5.393639 5.327451 4.326615 2.190159 8 N 2.554933 5.225023 7.419580 2.754152 4.300960 9 N 9.328335 12.607923 13.079634 8.948009 9.990898 10 C 7.128156 5.889354 5.992336 3.938892 2.076759 11 C 6.570616 4.087273 4.971708 3.668048 1.348110 12 C 4.052649 3.015568 5.780478 2.424036 1.438167 13 C 4.015839 2.882119 4.876731 1.400713 2.470770 14 C 2.850412 2.983415 5.903754 2.437711 3.827637 15 C 3.745852 3.809467 5.661191 2.928724 5.016110 16 C 1.739045 4.189923 7.179670 2.931347 4.220950 17 C 1.716554 6.278616 9.534173 4.965392 5.830599 18 C 2.543331 6.297294 8.779805 4.056955 5.236668 19 C 8.188924 11.510715 12.199906 7.931931 9.009229 20 C 3.981795 7.574999 9.461102 4.720296 5.919467 21 C 4.704421 8.651118 10.793430 6.030278 6.883854 22 C 6.078426 9.876151 11.579232 6.911656 7.784378 23 C 6.763988 10.153068 11.168897 6.720016 7.844976 24 C 6.289812 9.255968 9.884477 5.572099 7.009422 25 C 4.972610 7.939673 8.961218 4.441591 6.000363 26 C 5.246973 2.379049 3.625395 2.349968 2.985529 27 C 6.422544 3.629743 2.350001 2.636673 3.581634 28 C 7.599958 4.087298 1.341352 4.023546 4.594038 29 C 7.835663 3.621492 2.352049 4.934773 5.084814 30 C 6.907780 2.348026 3.611055 4.787696 4.681692 31 C 5.574821 1.357955 4.070966 3.677102 3.673897 32 H 7.898687 6.962909 6.646292 4.665302 3.118335 33 H 6.783281 3.493137 4.683853 4.141577 2.136726 34 H 4.131579 4.777620 5.740627 0.974865 3.121315 35 H 2.848706 2.256454 6.239830 3.357791 4.123860 36 H 2.454898 7.189274 10.613410 6.027526 6.750212 37 H 4.430254 8.648582 11.311652 6.526893 7.122017 38 H 6.783435 10.734839 12.616284 7.929996 8.622053 39 H 7.115992 9.708038 9.734598 5.768946 7.355224 40 H 4.905802 7.328731 7.973768 3.605328 5.532193 41 H 6.565962 4.516080 2.597016 2.234540 3.670491 42 H 8.875035 4.510985 2.592019 5.978598 6.048015 43 H 7.342720 2.557706 4.511988 5.757627 5.425826 44 H 4.146062 2.310380 6.075908 3.361120 2.076681 45 H 3.445682 3.824451 6.738875 2.745749 2.037276 46 H 4.228565 4.648448 5.551604 2.575304 5.108279 47 H 3.524566 4.388862 6.639332 3.918381 5.933098 48 H 4.643630 3.487135 4.936522 3.313164 5.221229 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328874 6.300085 0.000000 9 N 8.950942 10.963847 7.600128 0.000000 10 C 1.321009 1.357891 5.594852 9.646148 0.000000 11 C 2.205730 1.317771 5.569162 11.110862 2.082092 12 C 2.418193 3.591943 3.338898 9.942586 3.454962 13 C 3.272390 4.321679 2.944810 9.934539 4.223144 14 C 4.572817 5.829180 2.471304 10.008543 5.664219 15 C 5.680368 6.807324 3.163131 10.316859 6.674073 16 C 4.635984 6.352152 1.302436 8.861703 5.892617 17 C 5.882949 7.933972 2.304477 7.741532 7.202121 18 C 5.085597 7.221958 1.375630 6.838499 6.376126 19 C 8.030845 10.112273 6.474539 1.142307 8.815960 20 C 5.438963 7.670342 2.454108 5.371775 6.630979 21 C 6.310679 8.575553 3.722542 4.812149 7.465335 22 C 7.025686 9.267523 4.866162 3.489652 8.056085 23 C 6.975769 9.139801 5.077241 2.571887 7.891299 24 C 6.190608 8.288727 4.238394 3.493606 7.097816 25 C 5.373242 7.515218 2.857910 4.816102 6.427923 26 C 4.016120 4.260379 4.406589 11.267692 4.595345 27 C 4.357346 4.244879 5.177705 11.435504 4.643671 28 C 5.441236 4.805729 6.533537 12.749883 5.489808 29 C 6.146411 5.339083 7.199804 13.836314 6.209720 30 C 5.910043 5.347198 6.670849 13.706885 6.173045 31 C 4.915406 4.833880 5.335952 12.486947 5.420482 32 H 2.098681 2.148339 6.199579 9.292244 1.081124 33 H 3.233189 2.146559 6.076387 12.073127 3.142764 34 H 3.104031 4.808020 1.935384 8.085914 4.178037 35 H 5.074706 6.119585 3.319267 10.910878 6.123131 36 H 6.742088 8.827097 3.347086 7.698066 8.050741 37 H 6.662837 8.906723 4.061356 5.619674 7.857122 38 H 7.840871 10.072090 5.827877 3.467890 8.842487 39 H 6.480972 8.432444 4.882433 3.475640 7.249752 40 H 5.009418 7.016903 2.507328 5.635568 6.029519 41 H 4.118383 4.243382 4.925942 10.627176 4.388166 42 H 7.088986 6.052843 8.276994 14.837280 7.027469 43 H 6.715096 6.067353 7.428528 14.617822 6.969867 44 H 3.253379 3.987935 4.074488 10.890036 4.125910 45 H 2.493362 4.192306 2.733235 9.132978 3.735500 46 H 5.545606 6.777758 2.967882 9.574937 6.505941 47 H 6.584183 7.818515 3.476545 10.519640 7.647061 48 H 6.031613 6.808098 4.164711 11.265002 6.877622 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304366 1.554896 0.000000 14 C 4.747882 2.550086 1.563668 0.000000 15 C 5.799601 3.915478 2.550958 1.532832 0.000000 16 C 5.398412 2.952383 2.506628 1.501458 2.481892 17 C 7.139509 4.728472 4.784951 3.914220 4.696401 18 C 6.566727 4.325370 4.233781 3.664209 4.351836 19 C 10.171667 8.883869 8.869865 8.897678 9.237145 20 C 7.241638 5.291499 5.235180 4.919411 5.470898 21 C 8.212507 6.310231 6.467715 6.131395 6.771328 22 C 9.070381 7.388288 7.531018 7.326405 7.878869 23 C 9.065232 7.595195 7.571305 7.521762 7.911502 24 C 8.190896 6.771248 6.549851 6.575093 6.836591 25 C 7.236644 5.580375 5.299788 5.214894 5.529141 26 C 3.193619 2.500486 1.520109 2.535436 3.005854 27 C 3.504923 3.549031 2.527365 3.634980 3.696423 28 C 4.155896 4.682115 3.803578 4.789692 4.712390 29 C 4.520815 5.038499 4.344052 5.138022 5.153654 30 C 4.277745 4.361754 3.843300 4.427350 4.681266 31 C 3.628546 3.091634 2.556921 3.118294 3.634364 32 H 3.125427 4.440462 5.149532 6.561077 7.512768 33 H 1.080963 2.858918 3.495085 4.821248 5.814835 34 H 4.215261 2.625217 1.921668 2.517401 3.105373 35 H 4.912305 2.757099 2.171629 1.093876 2.160374 36 H 8.062928 5.683632 5.844272 4.953109 5.701711 37 H 8.458807 6.446923 6.751581 6.296875 7.059313 38 H 9.902685 8.241709 8.490238 8.261488 8.866828 39 H 8.441214 7.245369 6.901636 7.053308 7.171121 40 H 6.701341 5.114936 4.593475 4.584556 4.737675 41 H 3.752328 3.784710 2.716785 3.877925 3.845787 42 H 5.346137 6.082812 5.428259 6.192980 6.127476 43 H 4.971007 5.045130 4.692786 5.099399 5.394524 44 H 2.759499 1.091478 2.191816 2.837834 4.246166 45 H 3.315845 1.091665 2.183752 2.738525 4.175269 46 H 5.931257 4.199218 2.760638 2.162461 1.092016 47 H 6.775573 4.719230 3.508386 2.175908 1.093365 48 H 5.770917 4.236037 2.811597 2.171042 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227117 1.371372 0.000000 19 C 7.728613 6.612967 5.696213 0.000000 20 C 3.589434 2.535838 1.466875 4.229480 0.000000 21 C 4.716585 3.035337 2.501072 3.718272 1.402038 22 C 5.971119 4.412285 3.772013 2.451973 2.423558 23 C 6.315821 5.208240 4.266652 1.429583 2.799902 24 C 5.529567 4.940189 3.758705 2.453705 2.423156 25 C 4.145881 3.758012 2.480760 3.720568 1.401789 26 C 3.850928 6.218102 5.724524 10.232049 6.719690 27 C 4.874093 7.224452 6.535259 10.465535 7.335722 28 C 6.135487 8.524660 7.894724 11.801651 8.721254 29 C 6.577663 8.974676 8.533165 12.848625 9.512165 30 C 5.862111 8.191474 7.934857 12.667795 9.052253 31 C 4.509239 6.818565 6.572896 11.426262 7.716793 32 H 6.666004 7.779979 6.865049 8.556509 6.900037 33 H 5.689311 7.583130 7.137542 11.106404 7.960973 34 H 2.466821 4.186005 3.161974 7.043300 3.747565 35 H 2.120462 4.265953 4.329913 9.786652 5.693268 36 H 3.493623 1.080802 2.212811 6.609046 2.938459 37 H 4.822585 2.750595 2.726318 4.586694 2.160789 38 H 6.863975 5.083292 4.650513 2.668522 3.409665 39 H 6.173735 5.880280 4.630995 2.672015 3.408934 40 H 3.759204 4.020134 2.676298 4.598490 2.149759 41 H 4.895933 7.126513 6.260959 9.699913 6.873194 42 H 7.646479 10.046718 9.613946 13.866043 10.585828 43 H 6.503818 8.747337 8.633238 13.560812 9.826246 44 H 3.391070 5.110137 4.976118 9.816927 6.080464 45 H 2.538375 3.850833 3.471653 8.059159 4.409185 46 H 2.756644 4.809480 4.181158 8.531736 5.063408 47 H 2.706586 4.537789 4.424937 9.432016 5.598948 48 H 3.435131 5.729472 5.403134 10.201993 6.511008 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789162 2.426595 1.401387 0.000000 25 C 2.415678 2.790505 2.412787 1.386545 0.000000 26 C 7.976605 9.013069 8.974593 7.878485 6.675239 27 C 8.648107 9.547793 9.309358 8.103061 7.029743 28 C 10.034521 10.933137 10.671187 9.445274 8.397793 29 C 10.789145 11.788841 11.654749 10.483466 9.352933 30 C 10.266178 11.368214 11.397266 10.318316 9.096182 31 C 8.908112 10.035944 10.125743 9.096605 7.840540 32 H 7.635309 8.049963 7.779236 7.047328 6.578572 33 H 8.967647 9.908632 9.951921 9.051739 8.017449 34 H 5.060850 5.945458 5.793864 4.687964 3.508583 35 H 6.794848 8.062229 8.387436 7.527366 6.153626 36 H 2.941219 4.260778 5.276476 5.282096 4.283146 37 H 1.085930 2.137000 3.392461 3.874766 3.403109 38 H 2.151525 1.085299 2.155803 3.407500 3.875731 39 H 3.874447 3.407822 2.155227 1.085321 2.151485 40 H 3.396135 3.875238 3.398743 2.147586 1.084779 41 H 8.202056 8.985588 8.615232 7.358142 6.388195 42 H 11.868336 12.855893 12.693140 11.502601 10.395072 43 H 10.993735 12.148616 12.261410 11.228340 9.972840 44 H 7.021792 8.176050 8.501222 7.741941 6.515038 45 H 5.322436 6.427430 6.748916 6.053512 4.868324 46 H 6.428804 7.406716 7.269276 6.098921 4.871987 47 H 6.816183 7.962589 8.092323 7.104504 5.794029 48 H 7.825670 8.918407 8.900399 7.774216 6.497456 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396938 1.386204 32 H 5.572091 5.487588 6.306487 7.116390 7.182385 33 H 2.989174 3.376681 3.750742 3.806963 3.456213 34 H 3.193787 3.607877 4.995332 5.875793 5.633262 35 H 2.757312 4.045254 5.007585 5.056800 4.096098 36 H 7.272129 8.299691 9.595251 10.015098 9.187279 37 H 8.270171 9.082890 10.455009 11.094367 10.446699 38 H 9.986578 10.564131 11.949809 12.776231 12.311454 39 H 8.112161 8.151879 9.440139 10.571749 10.548475 40 H 5.868377 6.111608 7.458437 8.460902 8.292771 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711108 3.937621 4.861596 4.910508 3.989959 45 H 3.451620 4.469051 5.685068 6.099226 5.399189 46 H 3.329300 3.690782 4.799155 5.505146 5.269622 47 H 4.014973 4.757414 5.694969 6.019956 5.451370 48 H 2.668006 3.212548 3.980702 4.301800 3.906024 31 32 33 34 35 31 C 0.000000 32 H 6.463344 0.000000 33 H 3.022466 4.157390 0.000000 34 H 4.431284 4.800859 4.800497 0.000000 35 H 2.815081 7.094949 4.787344 3.515859 0.000000 36 H 7.816592 8.575114 8.517493 5.223135 5.213511 37 H 9.066311 8.095591 9.154788 5.586012 6.807141 38 H 10.965342 8.789859 10.749159 6.965575 8.935807 39 H 9.403756 7.109867 9.319084 4.984772 8.067166 40 H 7.094072 6.256012 7.432741 2.743808 5.604746 41 H 3.370408 5.086398 3.914107 3.164224 4.529073 42 H 3.392302 7.889591 4.569151 6.930104 6.067441 43 H 2.136292 7.998824 4.032691 6.554413 4.565057 44 H 2.767164 5.160368 2.733598 3.624593 2.602190 45 H 4.082678 4.580655 3.813276 2.537655 3.037218 46 H 4.264736 7.234337 6.100123 2.667242 3.062578 47 H 4.444974 8.479250 6.765065 3.926030 2.525915 48 H 3.092722 7.761671 5.617991 3.760573 2.483235 36 37 38 39 40 36 H 0.000000 37 H 2.331411 0.000000 38 H 4.731312 2.467746 0.000000 39 H 6.295941 4.959992 4.299969 0.000000 40 H 4.746421 4.296844 4.960484 2.483279 0.000000 41 H 8.201666 8.748641 10.022887 7.305045 5.428639 42 H 11.083560 12.178934 13.847377 11.549492 9.483798 43 H 9.693894 11.090112 13.060597 11.511037 9.210243 44 H 5.999203 7.018170 8.976446 8.269593 6.088774 45 H 4.751871 5.402496 7.237722 6.645454 4.581735 46 H 5.825540 6.874988 8.440039 6.318043 3.972787 47 H 5.437263 7.020278 8.906508 7.508704 5.106785 48 H 6.734254 8.116852 9.916909 8.030323 5.641414 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423681 5.905307 4.471893 0.000000 45 H 4.544711 7.154039 6.047136 1.775764 0.000000 46 H 3.528978 6.471903 6.104947 4.763975 4.384909 47 H 4.924705 6.946564 6.033064 4.946491 4.832014 48 H 3.566023 5.209468 4.607707 4.432808 4.734093 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344455 0.0740679 0.0661387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9236683425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8693213243 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000539 0.000225 -0.000340 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156634 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003255 0.000003907 -0.000029144 2 9 0.000002059 0.000000677 -0.000004433 3 9 0.000007231 -0.000000239 -0.000003875 4 8 0.000001094 0.000002607 -0.000013661 5 7 0.000003046 0.000005239 0.000003323 6 7 -0.000000660 0.000002323 -0.000005061 7 7 0.000005722 0.000003890 0.000001022 8 7 -0.000005777 0.000011763 0.000003915 9 7 0.035480773 -0.020819924 0.031758778 10 6 -0.000003233 0.000001053 -0.000000995 11 6 -0.000003923 -0.000003735 0.000003965 12 6 -0.000005944 -0.000005357 0.000002002 13 6 -0.000001354 -0.000011439 0.000001323 14 6 0.000001145 -0.000007391 -0.000001333 15 6 -0.000002455 0.000004085 -0.000003451 16 6 -0.000023280 0.000008872 0.000000044 17 6 0.000029005 -0.000005455 -0.000004702 18 6 -0.000042289 0.000006678 -0.000007576 19 6 -0.034524468 0.020262721 -0.030904401 20 6 0.000093259 -0.000048283 0.000083975 21 6 -0.000079958 0.000050685 -0.000152939 22 6 0.000460798 -0.000214281 -0.000206664 23 6 -0.001132623 0.000663961 -0.001017610 24 6 -0.000087104 -0.000008149 0.000546442 25 6 -0.000143649 0.000079563 -0.000051996 26 6 0.000005698 0.000005013 0.000004342 27 6 -0.000001668 -0.000000404 -0.000001943 28 6 -0.000005948 0.000002378 0.000004226 29 6 0.000002066 -0.000000302 -0.000000564 30 6 -0.000000456 0.000000255 0.000000099 31 6 -0.000001631 0.000000275 0.000001344 32 1 -0.000001054 0.000001259 0.000001211 33 1 -0.000001144 0.000000452 0.000001127 34 1 -0.000004569 -0.000003290 0.000015575 35 1 0.000003415 0.000002933 0.000001437 36 1 0.000003213 -0.000001345 -0.000003832 37 1 -0.000013847 0.000006306 -0.000014372 38 1 -0.000011267 0.000002199 0.000018180 39 1 0.000014711 -0.000004047 -0.000013673 40 1 -0.000014834 0.000006400 -0.000006584 41 1 0.000000159 0.000000931 0.000001945 42 1 0.000000915 0.000000684 0.000000027 43 1 0.000000253 -0.000000078 -0.000000337 44 1 -0.000000177 -0.000000788 -0.000001156 45 1 -0.000001888 -0.000001238 -0.000001419 46 1 0.000000738 -0.000000547 0.000001053 47 1 0.000001065 0.000000777 0.000000157 48 1 0.000002089 -0.000001595 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480773 RMS 0.006044986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971020 RMS 0.003224539 Search for a local minimum. Step number 170 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313773 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86061 -0.00001 0.00000 -0.00001 -0.00001 1.86060 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 -0.00001 0.00000 -0.00001 -0.00001 1.91482 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91560 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98113 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14721 0.00001 0.00000 0.00001 0.00001 2.14722 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15484 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24377 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10647 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10436 0.00000 0.00000 0.00000 0.00000 -3.10436 D5 1.19058 -0.00000 0.00000 -0.00000 -0.00000 1.19057 D6 -0.92750 0.00000 0.00000 0.00000 0.00000 -0.92750 D7 -3.03099 -0.00000 0.00000 -0.00000 -0.00000 -3.03099 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04816 -0.00000 0.00000 -0.00000 -0.00000 3.04816 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03833 0.00000 0.00000 0.00000 0.00000 -3.03833 D13 0.10619 0.00000 0.00000 0.00000 0.00000 0.10619 D14 -1.58781 0.00000 0.00000 0.00000 0.00000 -1.58781 D15 2.55518 0.00000 0.00000 0.00000 0.00000 2.55519 D16 0.50293 0.00000 0.00000 0.00000 0.00000 0.50293 D17 1.42459 0.00000 0.00000 0.00000 0.00000 1.42459 D18 -0.71560 0.00000 0.00000 0.00000 0.00000 -0.71560 D19 -2.76786 0.00000 0.00000 0.00000 0.00000 -2.76786 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12781 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13213 0.00000 0.00000 0.00000 0.00000 3.13214 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88148 0.00000 0.00000 0.00000 0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00792 D32 -1.16129 0.00000 0.00000 0.00000 0.00000 -1.16128 D33 3.01140 0.00000 0.00000 0.00000 0.00000 3.01140 D34 -1.14534 -0.00000 0.00000 -0.00000 -0.00000 -1.14535 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 -0.00000 0.00000 -0.00000 -0.00000 0.95380 D38 3.06777 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04597 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02707 0.00000 0.00000 0.00000 0.00000 2.02707 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15167 0.00000 0.00000 0.00000 0.00000 -2.15167 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99808 -0.00000 0.00000 -0.00000 -0.00000 0.99808 D55 3.09733 -0.00000 0.00000 -0.00000 -0.00000 3.09732 D56 -1.08691 -0.00000 0.00000 -0.00000 -0.00000 -1.08691 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12085 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08380 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10014 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33604 0.00001 0.00000 0.00001 0.00001 2.33604 D64 -0.80299 0.00001 0.00000 0.00001 0.00001 -0.80298 D65 -1.81546 0.00001 0.00000 0.00001 0.00001 -1.81545 D66 1.32870 0.00001 0.00000 0.00001 0.00001 1.32871 D67 0.27348 0.00001 0.00000 0.00001 0.00001 0.27349 D68 -2.86555 0.00001 0.00000 0.00001 0.00001 -2.86554 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.09572 0.00000 0.00000 0.00000 0.00000 3.09572 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84657 0.00000 0.00000 0.00000 0.00000 2.84658 D74 -0.29448 0.00000 0.00000 0.00000 0.00000 -0.29448 D75 -0.30984 0.00000 0.00000 0.00000 0.00000 -0.30983 D76 2.83229 0.00000 0.00000 0.00000 0.00000 2.83230 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03708 0.00000 0.00000 0.00000 0.00000 -0.03708 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10398 0.00000 0.00000 0.00000 0.00000 3.10398 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 0.00000 0.00000 0.00000 0.00000 -3.11078 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12731 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09792 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02889 -0.00000 0.00000 -0.00000 -0.00000 0.02889 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.972323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997991 7.962822 6.676615 2 9 0 -2.063792 10.764113 2.811985 3 9 0 2.428906 9.543864 0.019704 4 8 0 1.047224 8.399827 4.456404 5 7 0 1.088277 11.116808 5.117332 6 7 0 2.050870 10.815695 6.012715 7 7 0 2.794763 12.357168 4.528926 8 7 0 -0.522715 7.364951 6.468738 9 7 0 3.816423 4.330943 11.958559 10 6 0 3.047874 11.587547 5.618643 11 6 0 1.552995 12.026234 4.237344 12 6 0 -0.156663 10.396767 5.118855 13 6 0 -0.093855 9.162158 4.175724 14 6 0 -1.386069 8.299093 4.349931 15 6 0 -1.353732 7.072887 3.430722 16 6 0 -1.511742 7.858365 5.779735 17 6 0 -2.203039 7.296370 8.044277 18 6 0 -0.885330 7.047621 7.757216 19 6 0 3.018639 4.799272 11.244259 20 6 0 0.115883 6.480789 8.667210 21 6 0 -0.085831 6.465740 10.054506 22 6 0 0.860776 5.913416 10.902558 23 6 0 2.039194 5.369760 10.371919 24 6 0 2.256077 5.390642 8.987779 25 6 0 1.300912 5.942036 8.147340 26 6 0 0.035757 9.647536 2.741030 27 6 0 1.180664 9.352796 2.001599 28 6 0 1.317895 9.841589 0.709813 29 6 0 0.344687 10.630086 0.110790 30 6 0 -0.802654 10.931784 0.838505 31 6 0 -0.936661 10.439850 2.127538 32 1 0 3.993081 11.600059 6.143291 33 1 0 0.957265 12.408748 3.420478 34 1 0 0.910669 8.008419 5.338747 35 1 0 -2.250699 8.920790 4.099986 36 1 0 -2.741311 7.101108 8.960937 37 1 0 -0.981559 6.909912 10.478343 38 1 0 0.703568 5.906788 11.976400 39 1 0 3.171631 4.972227 8.582029 40 1 0 1.460813 5.955799 7.074497 41 1 0 1.963468 8.753009 2.449196 42 1 0 0.489233 10.996743 -0.899741 43 1 0 -1.595845 11.543410 0.421262 44 1 0 -0.966784 11.065651 4.822848 45 1 0 -0.325200 10.072007 6.147378 46 1 0 -0.460380 6.479588 3.636675 47 1 0 -2.236999 6.447621 3.586694 48 1 0 -1.328052 7.382609 2.382666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863675 0.000000 3 F 8.733004 5.428644 0.000000 4 O 4.635091 4.239385 4.785621 0.000000 5 N 5.392270 3.921040 5.500659 2.796515 0.000000 6 N 5.837006 5.213231 6.138130 3.043982 1.348690 7 N 7.581480 5.393632 5.327440 4.326627 2.190162 8 N 2.554927 5.225042 7.419552 2.754117 4.300932 9 N 9.355517 12.634176 13.100992 8.972547 10.014645 10 C 7.128143 5.889355 5.992318 3.938903 2.076760 11 C 6.570604 4.087266 4.971707 3.668054 1.348109 12 C 4.052635 3.015582 5.780480 2.424036 1.438171 13 C 4.015827 2.882134 4.876733 1.400711 2.470773 14 C 2.850409 2.983440 5.903757 2.437703 3.827637 15 C 3.745850 3.809484 5.661194 2.928717 5.016109 16 C 1.739035 4.189949 7.179663 2.931329 4.220938 17 C 1.716568 6.278656 9.534145 4.965346 5.830567 18 C 2.543349 6.297333 8.779777 4.056918 5.236639 19 C 8.189703 11.511459 12.200392 7.932556 9.009816 20 C 3.981846 7.575059 9.461071 4.720275 5.919447 21 C 4.704474 8.651154 10.793331 6.030195 6.883796 22 C 6.078547 9.876221 11.579106 6.911578 7.784335 23 C 6.764057 10.153135 11.168857 6.720017 7.844966 24 C 6.289897 9.256127 9.884608 5.572242 7.009500 25 C 4.972642 7.939753 8.961250 4.441633 6.000369 26 C 5.246972 2.379051 3.625400 2.349968 2.985526 27 C 6.422535 3.629743 2.350005 2.636669 3.581629 28 C 7.599959 4.087296 1.341356 4.023542 4.594033 29 C 7.835678 3.621490 2.352051 4.934772 5.084810 30 C 6.907806 2.348022 3.611058 4.787698 4.681690 31 C 5.574841 1.357954 4.070970 3.677106 3.673897 32 H 7.898672 6.962910 6.646269 4.665313 3.118335 33 H 6.783269 3.493117 4.683861 4.141580 2.136724 34 H 4.131536 4.777635 5.740632 0.974873 3.121322 35 H 2.848713 2.256485 6.239841 3.357786 4.123863 36 H 2.454905 7.189315 10.613380 6.027477 6.750177 37 H 4.430321 8.648650 11.311591 6.526833 7.121981 38 H 6.783548 10.734915 12.616168 7.929923 8.622014 39 H 7.116072 9.708193 9.734726 5.769083 7.355294 40 H 4.905851 7.328829 7.973801 3.605376 5.532204 41 H 6.565938 4.516080 2.597020 2.234530 3.670484 42 H 8.875054 4.510982 2.592020 5.978596 6.048011 43 H 7.342756 2.557700 4.511990 5.757630 5.425825 44 H 4.146059 2.310394 6.075914 3.361120 2.076683 45 H 3.445659 3.824468 6.738873 2.745747 2.037282 46 H 4.228556 4.648463 5.551598 2.575295 5.108277 47 H 3.524565 4.388882 6.639338 3.918370 5.933095 48 H 4.643634 3.487148 4.936532 3.313164 5.221234 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328848 6.300060 0.000000 9 N 8.973419 10.984694 7.627021 0.000000 10 C 1.321009 1.357889 5.594826 9.666618 0.000000 11 C 2.205726 1.317773 5.569133 11.133632 2.082090 12 C 2.418199 3.591950 3.338874 9.968007 3.454968 13 C 3.272395 4.321684 2.944790 9.960092 4.223149 14 C 4.572820 5.829182 2.471304 10.035106 5.664222 15 C 5.680371 6.807326 3.163137 10.342764 6.674076 16 C 4.635977 6.352144 1.302442 8.888751 5.892609 17 C 5.882911 7.933939 2.304456 7.768480 7.202083 18 C 5.085562 7.221927 1.375633 6.865718 6.376090 19 C 8.031375 10.112745 6.475299 1.168766 8.816410 20 C 5.438928 7.670308 2.454146 5.398963 6.630936 21 C 6.310601 8.575476 3.722524 4.838425 7.465246 22 C 7.025613 9.267439 4.866186 3.514997 8.055987 23 C 6.975745 9.139766 5.077302 2.599058 7.891258 24 C 6.190664 8.288790 4.238531 3.518973 7.097862 25 C 5.373232 7.515213 2.857973 4.842396 6.427907 26 C 4.016117 4.260375 4.406573 11.292583 4.595339 27 C 4.357336 4.244874 5.177678 11.458938 4.643661 28 C 5.441223 4.805716 6.533513 12.772789 5.489791 29 C 6.146400 5.339065 7.199791 13.860078 6.209702 30 C 5.910036 5.347181 6.670846 13.731809 6.173031 31 C 4.915404 4.833870 5.335951 12.512375 5.420475 32 H 2.098681 2.148337 6.199554 9.310671 1.081124 33 H 3.233185 2.146560 6.076357 12.096468 3.142761 34 H 3.104045 4.808039 1.935333 8.111050 4.178056 35 H 5.074711 6.119589 3.319269 10.937724 6.123135 36 H 6.742045 8.827061 3.347064 7.724210 8.050698 37 H 6.662777 8.906669 4.061346 5.644709 7.857053 38 H 7.840799 10.072009 5.827895 3.489050 8.842391 39 H 6.481018 8.432498 4.882552 3.496850 7.249788 40 H 5.009405 7.016899 2.507396 5.660664 6.029499 41 H 4.118371 4.243382 4.925903 10.649699 4.388158 42 H 7.088972 6.052822 8.276982 14.860651 7.027447 43 H 6.715091 6.067335 7.428532 14.643139 6.969853 44 H 3.253382 3.987937 4.074473 10.915756 4.125912 45 H 2.493374 4.192316 2.733210 9.158748 3.735512 46 H 5.545608 6.777759 2.967884 9.600076 6.505943 47 H 6.584183 7.818515 3.476556 10.545727 7.647061 48 H 6.031620 6.808104 4.164716 11.290527 6.877629 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304367 1.554895 0.000000 14 C 4.747878 2.550082 1.563664 0.000000 15 C 5.799598 3.915475 2.550955 1.532831 0.000000 16 C 5.398399 2.952369 2.506617 1.501457 2.481896 17 C 7.139478 4.728447 4.784927 3.914216 4.696399 18 C 6.566698 4.325354 4.233768 3.664221 4.351850 19 C 10.172215 8.884541 8.870546 8.898424 9.237874 20 C 7.241614 5.291502 5.235187 4.919450 5.470938 21 C 8.212443 6.310201 6.467675 6.131393 6.771316 22 C 9.070325 7.388290 7.530999 7.326438 7.878881 23 C 9.065211 7.595214 7.571329 7.521819 7.911562 24 C 8.190973 6.771349 6.549992 6.575252 6.836780 25 C 7.236649 5.580401 5.299840 5.214969 5.529236 26 C 3.193614 2.500484 1.520111 2.535438 3.005856 27 C 3.504919 3.549028 2.527362 3.634978 3.696422 28 C 4.155890 4.682115 3.803578 4.789695 4.712393 29 C 4.520806 5.038502 4.344055 5.138031 5.153662 30 C 4.277734 4.361760 3.843306 4.427364 4.681278 31 C 3.628537 3.091639 2.556929 3.118307 3.634374 32 H 3.125425 4.440468 5.149537 6.561080 7.512771 33 H 1.080963 2.858914 3.495082 4.821241 5.814828 34 H 4.215271 2.625215 1.921668 2.517390 3.105365 35 H 4.912304 2.757098 2.171628 1.093876 2.160372 36 H 8.062894 5.683605 5.844246 4.953103 5.701706 37 H 8.458769 6.446915 6.751565 6.296895 7.059323 38 H 9.902633 8.241713 8.490222 8.261522 8.866842 39 H 8.441284 7.245463 6.901771 7.053461 7.171307 40 H 6.701352 5.114974 4.593541 4.584651 4.737789 41 H 3.752327 3.784702 2.716778 3.877916 3.845779 42 H 5.346128 6.082816 5.428263 6.192990 6.127485 43 H 4.970995 5.045138 4.692794 5.099415 5.394538 44 H 2.759496 1.091478 2.191816 2.837832 4.246163 45 H 3.315848 1.091665 2.183750 2.738518 4.175263 46 H 5.931253 4.199213 2.760634 2.162460 1.092016 47 H 6.775568 4.719224 3.508381 2.175905 1.093365 48 H 5.770920 4.236039 2.811600 2.171046 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227135 1.371364 0.000000 19 C 7.729387 6.613721 5.696974 0.000000 20 C 3.589484 2.535867 1.466907 4.230209 0.000000 21 C 4.716598 3.035381 2.501065 3.718919 1.401965 22 C 5.971179 4.412402 3.772066 2.452437 2.423542 23 C 6.315889 5.208291 4.266700 1.430295 2.799918 24 C 5.529707 4.940214 3.758763 2.454164 2.423141 25 C 4.145949 3.757994 2.480760 3.721209 1.401718 26 C 3.850923 6.218088 5.724516 10.232700 6.719696 27 C 4.874082 7.224423 6.535234 10.466111 7.335704 28 C 6.135482 8.524640 7.894704 11.802205 8.721238 29 C 6.577667 8.974675 8.533161 12.849223 9.512168 30 C 5.862121 8.191488 7.934868 12.668453 9.052276 31 C 4.509249 6.818576 6.572909 11.426947 7.716822 32 H 6.665997 7.779935 6.865008 8.556876 6.899983 33 H 5.689295 7.583103 7.137517 11.106977 7.960957 34 H 2.466791 4.185938 3.161919 7.043950 3.747533 35 H 2.120462 4.265963 4.329934 9.787413 5.693317 36 H 3.493612 1.080800 2.212797 6.609768 2.938474 37 H 4.822610 2.750643 2.726307 4.587266 2.160724 38 H 6.864030 5.083394 4.650549 2.668741 3.409632 39 H 6.173866 5.880297 4.631037 2.672226 3.408901 40 H 3.759288 4.020127 2.676297 4.599053 2.149694 41 H 4.895913 7.126466 6.260917 9.700441 6.873155 42 H 7.646484 10.046718 9.613943 13.866624 10.585830 43 H 6.503834 8.747365 8.633260 13.561494 9.826282 44 H 3.391061 5.110128 4.976115 9.817618 6.080481 45 H 2.538357 3.850801 3.471633 8.059851 4.409191 46 H 2.756646 4.809465 4.181161 8.532430 5.063434 47 H 2.706590 4.537794 4.424960 9.432767 5.599000 48 H 3.435136 5.729474 5.403148 10.202704 6.511046 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788956 2.426219 1.401185 0.000000 25 C 2.415493 2.790298 2.412740 1.386619 0.000000 26 C 7.976562 9.013037 8.974609 7.878632 6.675293 27 C 8.648029 9.547708 9.309345 8.103202 7.029785 28 C 10.034446 10.933049 10.671168 9.445414 8.397834 29 C 10.789097 11.788790 11.654748 10.483612 9.352984 30 C 10.266161 11.368210 11.397290 10.318467 9.096244 31 C 8.908103 10.035954 10.125777 9.096757 7.840605 32 H 7.635206 8.049837 7.779177 7.047351 6.578542 33 H 8.967593 9.908591 9.951908 9.051827 8.017462 34 H 5.060756 5.945378 5.793868 4.688103 3.508621 35 H 6.794868 8.062292 8.387499 7.527515 6.153697 36 H 2.941286 4.260932 5.276521 5.282074 4.283102 37 H 1.085935 2.137092 3.392395 3.874564 3.402945 38 H 2.151570 1.085309 2.155610 3.407132 3.875534 39 H 3.874252 3.407454 2.155030 1.085331 2.151528 40 H 3.395969 3.875035 3.398671 2.147672 1.084781 41 H 8.201949 8.985463 8.615199 7.358274 6.388223 42 H 11.868286 12.855836 12.693134 11.502745 10.395122 43 H 10.993738 12.148637 12.261446 11.228493 9.972907 44 H 7.021788 8.176086 8.501252 7.742042 6.515069 45 H 5.322416 6.427454 6.748944 6.053598 4.868342 46 H 6.428766 7.406690 7.269326 6.099119 4.872085 47 H 6.816190 7.962629 8.092398 7.104693 5.794129 48 H 7.825655 8.918411 8.900453 7.774408 6.497551 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572086 5.487576 6.306467 7.116368 7.182369 33 H 2.989167 3.376680 3.750742 3.806958 3.456201 34 H 3.193793 3.607881 4.995336 5.875799 5.633270 35 H 2.757317 4.045257 5.007595 5.056818 4.096119 36 H 7.272114 8.299660 9.595230 10.015097 9.187294 37 H 8.270158 9.082844 10.454970 11.094357 10.446719 38 H 9.986552 10.564054 11.949730 12.776191 12.311459 39 H 8.112304 8.152017 9.440275 10.571890 10.548622 40 H 5.868444 6.111658 7.458485 8.460964 8.292847 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711107 3.937620 4.861599 4.910516 3.989969 45 H 3.451618 4.469046 5.685065 6.099229 5.399196 46 H 3.329299 3.690775 4.799150 5.505146 5.269626 47 H 4.014975 4.757414 5.694975 6.019969 5.451386 48 H 2.668013 3.212554 3.980711 4.301812 3.906037 31 32 33 34 35 31 C 0.000000 32 H 6.463336 0.000000 33 H 3.022451 4.157388 0.000000 34 H 4.431293 4.800879 4.800503 0.000000 35 H 2.815100 7.094954 4.787339 3.515849 0.000000 36 H 7.816604 8.575065 8.517464 5.223067 5.213519 37 H 9.066334 8.095504 9.154763 5.585936 6.807186 38 H 10.965359 8.789732 10.749124 6.965499 8.935872 39 H 9.403904 7.109878 9.319167 4.984905 8.067311 40 H 7.094152 6.255973 7.432763 2.743853 5.604838 41 H 3.370407 5.086389 3.914111 3.164223 4.529068 42 H 3.392303 7.889565 4.569147 6.930110 6.067460 43 H 2.136292 7.998808 4.032676 6.554421 4.565083 44 H 2.767170 5.160371 2.733590 3.624590 2.602191 45 H 4.082684 4.580667 3.813274 2.537647 3.037213 46 H 4.264741 7.234339 6.100115 2.667236 3.062575 47 H 4.444987 8.479252 6.765057 3.926015 2.525910 48 H 3.092734 7.761678 5.617989 3.760575 2.483236 36 37 38 39 40 36 H 0.000000 37 H 2.331482 0.000000 38 H 4.731449 2.467810 0.000000 39 H 6.295919 4.959800 4.299593 0.000000 40 H 4.746392 4.296705 4.960290 2.483337 0.000000 41 H 8.201615 8.748565 10.022771 7.305176 5.428670 42 H 11.083562 12.178924 13.847332 11.549632 9.483857 43 H 9.693925 11.090154 13.060629 11.511185 9.210325 44 H 5.999194 7.018191 8.976484 8.269688 6.088821 45 H 4.751837 5.402491 7.237743 6.645533 4.581764 46 H 5.825521 6.874971 8.440017 6.318240 3.972903 47 H 5.437266 7.020304 8.906549 7.508891 5.106905 48 H 6.734254 8.116863 9.916918 8.030515 5.641527 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423676 5.905316 4.471904 0.000000 45 H 4.544701 7.154042 6.047145 1.775764 0.000000 46 H 3.528965 6.471903 6.104954 4.763972 4.384904 47 H 4.924697 6.946578 6.033084 4.946486 4.832003 48 H 3.566024 5.209481 4.607720 4.432809 4.734092 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342989 0.0740139 0.0660860 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0374166358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9830505669 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000242 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245593 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002019 -0.000011846 0.000003957 2 9 -0.000000799 -0.000001209 0.000000530 3 9 -0.000000638 0.000001427 0.000001852 4 8 -0.000003483 -0.000007710 0.000000540 5 7 -0.000004003 0.000002718 0.000002300 6 7 0.000000487 -0.000002454 -0.000000157 7 7 -0.000002795 -0.000000199 0.000000715 8 7 0.000002048 -0.000001065 -0.000000461 9 7 -0.009856710 0.005785353 -0.008822956 10 6 -0.000000360 0.000000582 0.000001335 11 6 -0.000000187 0.000001868 -0.000000235 12 6 0.000000322 -0.000001465 0.000000152 13 6 0.000003261 -0.000002041 -0.000001024 14 6 -0.000000428 -0.000003822 -0.000003917 15 6 -0.000004307 -0.000001549 -0.000000298 16 6 0.000008562 0.000000395 0.000000562 17 6 -0.000006334 0.000006871 0.000002417 18 6 0.000011005 -0.000006250 0.000000292 19 6 0.009590338 -0.005628971 0.008586866 20 6 -0.000025670 0.000014942 -0.000023242 21 6 0.000018371 -0.000021512 0.000041305 22 6 -0.000128488 0.000060117 0.000057419 23 6 0.000314306 -0.000184594 0.000282982 24 6 0.000024233 0.000002473 -0.000151482 25 6 0.000043767 -0.000014123 0.000015271 26 6 0.000002443 0.000004472 0.000001102 27 6 -0.000000350 -0.000002342 -0.000000347 28 6 0.000002748 0.000000360 -0.000000654 29 6 0.000000158 0.000000299 0.000000230 30 6 0.000000601 -0.000000213 -0.000000224 31 6 0.000000991 0.000000059 -0.000000476 32 1 -0.000001289 0.000001229 0.000001293 33 1 -0.000000984 0.000001092 0.000000893 34 1 0.000004501 0.000007442 -0.000001016 35 1 0.000002874 0.000004355 0.000001587 36 1 -0.000001432 0.000000050 0.000000151 37 1 0.000002260 -0.000004220 0.000003548 38 1 0.000001825 -0.000001483 -0.000005230 39 1 -0.000003551 0.000002235 0.000004360 40 1 0.000004296 -0.000002621 0.000001942 41 1 0.000001180 0.000001315 0.000000276 42 1 0.000000906 0.000000627 0.000000342 43 1 0.000000435 -0.000000134 -0.000000186 44 1 -0.000000892 -0.000001175 -0.000001571 45 1 -0.000000700 0.000001752 0.000000803 46 1 0.000000896 -0.000000407 -0.000000164 47 1 0.000000795 -0.000000669 -0.000001757 48 1 0.000001810 0.000000041 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856710 RMS 0.001679391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438354 RMS 0.000895828 Search for a local minimum. Step number 171 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313838 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86061 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92891 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89026 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14722 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15484 0.00000 0.00000 0.00001 0.00001 2.15485 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10436 -0.00000 0.00000 -0.00000 -0.00000 -3.10437 D5 1.19057 -0.00000 0.00000 -0.00001 -0.00001 1.19056 D6 -0.92750 -0.00000 0.00000 -0.00002 -0.00002 -0.92751 D7 -3.03099 -0.00000 0.00000 -0.00001 -0.00001 -3.03100 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04816 -0.00000 0.00000 -0.00000 -0.00000 3.04816 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03833 0.00000 0.00000 0.00000 0.00000 -3.03832 D13 0.10619 0.00000 0.00000 0.00000 0.00000 0.10620 D14 -1.58781 0.00000 0.00000 0.00001 0.00001 -1.58780 D15 2.55519 0.00000 0.00000 0.00001 0.00001 2.55519 D16 0.50293 0.00000 0.00000 0.00001 0.00001 0.50294 D17 1.42459 0.00000 0.00000 0.00000 0.00000 1.42459 D18 -0.71560 0.00000 0.00000 0.00000 0.00000 -0.71560 D19 -2.76786 0.00000 0.00000 0.00000 0.00000 -2.76786 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12781 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13214 0.00000 0.00000 0.00001 0.00001 3.13214 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88148 -0.00000 0.00000 -0.00000 -0.00000 0.88148 D31 3.00792 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 -0.00000 0.00000 -0.00000 -0.00000 -1.16129 D33 3.01140 -0.00000 0.00000 -0.00000 -0.00000 3.01140 D34 -1.14535 0.00000 0.00000 0.00000 0.00000 -1.14534 D35 0.96863 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 0.00000 0.00000 0.00000 0.00000 0.95380 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04597 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02707 0.00000 0.00000 0.00000 0.00000 2.02707 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15167 0.00000 0.00000 0.00000 0.00000 -2.15166 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99808 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09732 0.00000 0.00000 0.00001 0.00001 3.09733 D56 -1.08691 0.00000 0.00000 0.00001 0.00001 -1.08691 D57 -1.12085 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10014 0.00000 0.00000 0.00000 0.00000 -1.10013 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33604 0.00001 0.00000 0.00002 0.00002 2.33607 D64 -0.80298 0.00000 0.00000 0.00002 0.00002 -0.80297 D65 -1.81545 0.00001 0.00000 0.00003 0.00003 -1.81543 D66 1.32871 0.00001 0.00000 0.00002 0.00002 1.32873 D67 0.27349 0.00001 0.00000 0.00002 0.00002 0.27351 D68 -2.86554 0.00000 0.00000 0.00002 0.00002 -2.86552 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.09572 0.00000 0.00000 0.00000 0.00000 3.09572 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84658 0.00001 0.00000 0.00003 0.00003 2.84660 D74 -0.29448 0.00001 0.00000 0.00003 0.00003 -0.29445 D75 -0.30983 0.00001 0.00000 0.00003 0.00003 -0.30980 D76 2.83230 0.00001 0.00000 0.00003 0.00003 2.83233 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03708 0.00000 0.00000 0.00000 0.00000 -0.03707 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10398 0.00000 0.00000 0.00000 0.00000 3.10398 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13777 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 -0.00000 0.00000 -0.00000 -0.00000 -3.11078 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D92 -3.12731 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02889 -0.00000 0.00000 -0.00000 -0.00000 0.02889 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13109 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13166 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033027 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997449 7.962337 6.677221 2 9 0 -2.063710 10.763739 2.812593 3 9 0 2.428790 9.543791 0.019867 4 8 0 1.047601 8.399641 4.456695 5 7 0 1.088541 11.116615 5.117642 6 7 0 2.051232 10.815542 6.012936 7 7 0 2.794902 12.357078 4.529100 8 7 0 -0.522137 7.364653 6.469173 9 7 0 3.798945 4.341790 11.942060 10 6 0 3.048157 11.587456 5.618784 11 6 0 1.553128 12.026080 4.237623 12 6 0 -0.156351 10.396501 5.119269 13 6 0 -0.093553 9.161904 4.176122 14 6 0 -1.385702 8.298758 4.350434 15 6 0 -1.353371 7.072561 3.431212 16 6 0 -1.511238 7.858003 5.780243 17 6 0 -2.202382 7.295932 8.044820 18 6 0 -0.884666 7.047284 7.757664 19 6 0 3.019155 4.799474 11.243978 20 6 0 0.116620 6.480525 8.667571 21 6 0 -0.085086 6.465435 10.054942 22 6 0 0.861507 5.913220 10.902956 23 6 0 2.040106 5.369620 10.372138 24 6 0 2.256975 5.390557 8.987792 25 6 0 1.301714 5.941883 8.147541 26 6 0 0.035900 9.647297 2.741421 27 6 0 1.180755 9.352631 2.001879 28 6 0 1.317830 9.841442 0.710082 29 6 0 0.344515 10.629884 0.111160 30 6 0 -0.802774 10.931506 0.838988 31 6 0 -0.936626 10.439554 2.128030 32 1 0 3.993411 11.600015 6.143347 33 1 0 0.957303 12.408574 3.420816 34 1 0 0.911160 8.008230 5.339046 35 1 0 -2.250388 8.920409 4.100567 36 1 0 -2.740587 7.100621 8.961512 37 1 0 -0.980842 6.909518 10.478801 38 1 0 0.704339 5.906549 11.976794 39 1 0 3.172533 4.972247 8.581969 40 1 0 1.461522 5.955716 7.074687 41 1 0 1.963640 8.752890 2.449395 42 1 0 0.488940 10.996557 -0.899382 43 1 0 -1.596044 11.543086 0.421827 44 1 0 -0.966541 11.065337 4.823340 45 1 0 -0.324776 10.071725 6.147806 46 1 0 -0.459969 6.479310 3.637087 47 1 0 -2.236590 6.447241 3.587249 48 1 0 -1.327794 7.382295 2.383160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863647 0.000000 3 F 8.733008 5.428642 0.000000 4 O 4.635127 4.239373 4.785625 0.000000 5 N 5.392316 3.921028 5.500669 2.796511 0.000000 6 N 5.837057 5.213216 6.138141 3.043968 1.348692 7 N 7.581524 5.393629 5.327458 4.326616 2.190159 8 N 2.554933 5.225018 7.419580 2.754150 4.300946 9 N 9.328337 12.607907 13.079634 8.948002 9.990857 10 C 7.128193 5.889347 5.992333 3.938888 2.076759 11 C 6.570647 4.087265 4.971721 3.668053 1.348110 12 C 4.052679 3.015566 5.780482 2.424037 1.438167 13 C 4.015852 2.882119 4.876731 1.400713 2.470770 14 C 2.850411 2.983417 5.903750 2.437710 3.827637 15 C 3.745833 3.809470 5.661183 2.928724 5.016110 16 C 1.739045 4.189925 7.179668 2.931349 4.220953 17 C 1.716554 6.278623 9.534175 4.965401 5.830623 18 C 2.543331 6.297293 8.779808 4.056959 5.236670 19 C 8.188925 11.510700 12.199907 7.931925 9.009192 20 C 3.981795 7.574994 9.461106 4.720298 5.919456 21 C 4.704421 8.651126 10.793451 6.030299 6.883880 22 C 6.078426 9.876153 11.579251 6.911671 7.784390 23 C 6.763990 10.153056 11.168899 6.720012 7.844945 24 C 6.289814 9.255943 9.884460 5.572074 7.009354 25 C 4.972613 7.939649 8.961201 4.441564 6.000298 26 C 5.246982 2.379049 3.625395 2.349968 2.985527 27 C 6.422549 3.629743 2.350001 2.636673 3.581637 28 C 7.599961 4.087298 1.341352 4.023546 4.594042 29 C 7.835667 3.621492 2.352049 4.934773 5.084815 30 C 6.907788 2.348026 3.611055 4.787696 4.681690 31 C 5.574831 1.357955 4.070966 3.677102 3.673894 32 H 7.898724 6.962901 6.646285 4.665295 3.118335 33 H 6.783308 3.493128 4.683878 4.141587 2.136726 34 H 4.131591 4.777619 5.740628 0.974865 3.121305 35 H 2.848709 2.256455 6.239826 3.357791 4.123859 36 H 2.454897 7.189283 10.613413 6.027536 6.750241 37 H 4.430254 8.648605 11.311688 6.526930 7.122081 38 H 6.783434 10.734848 12.616314 7.930021 8.622086 39 H 7.115995 9.708003 9.734565 5.768904 7.355124 40 H 4.905806 7.328696 7.973731 3.605272 5.532090 41 H 6.565965 4.516080 2.597016 2.234540 3.670496 42 H 8.875039 4.510985 2.592019 5.978598 6.048017 43 H 7.342728 2.557706 4.511988 5.757627 5.425823 44 H 4.146092 2.310377 6.075913 3.361120 2.076681 45 H 3.445720 3.824450 6.738878 2.745749 2.037277 46 H 4.228545 4.648452 5.551599 2.575305 5.108281 47 H 3.524535 4.388864 6.639322 3.918381 5.933098 48 H 4.643615 3.487140 4.936511 3.313162 5.221227 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328859 6.300074 0.000000 9 N 8.950893 10.963800 7.600128 0.000000 10 C 1.321009 1.357891 5.594839 9.646096 0.000000 11 C 2.205730 1.317771 5.569151 11.110822 2.082092 12 C 2.418193 3.591943 3.338883 9.942553 3.454962 13 C 3.272385 4.321678 2.944805 9.934527 4.223140 14 C 4.572814 5.829179 2.471306 10.008544 5.664217 15 C 5.680364 6.807323 3.163143 10.316880 6.674069 16 C 4.635988 6.352155 1.302436 8.861704 5.892620 17 C 5.882979 7.933998 2.304476 7.741535 7.202151 18 C 5.085601 7.221963 1.375630 6.838500 6.376132 19 C 8.030800 10.112232 6.474539 1.142307 8.815914 20 C 5.438951 7.670333 2.454109 5.371776 6.630969 21 C 6.310713 8.575588 3.722546 4.812149 7.465374 22 C 7.025703 9.267543 4.866165 3.489652 8.056107 23 C 6.975733 9.139769 5.077242 2.571887 7.891263 24 C 6.190522 8.288649 4.238391 3.493606 7.097728 25 C 5.373162 7.515147 2.857905 4.816102 6.427843 26 C 4.016113 4.260375 4.406587 11.267683 4.595337 27 C 4.357341 4.244882 5.177704 11.435500 4.643666 28 C 5.441232 4.805732 6.533536 12.749879 5.489804 29 C 6.146406 5.339082 7.199802 13.836308 6.209714 30 C 5.910037 5.347192 6.670846 13.706874 6.173038 31 C 4.915400 4.833874 5.335948 12.486935 5.420474 32 H 2.098681 2.148339 6.199566 9.292186 1.081124 33 H 3.233189 2.146559 6.076378 12.073091 3.142764 34 H 3.104013 4.808011 1.935386 8.085907 4.178022 35 H 5.074704 6.119582 3.319265 10.910875 6.123129 36 H 6.742126 8.827131 3.347086 7.698071 8.050780 37 H 6.662916 8.906800 4.061364 5.619672 7.857207 38 H 7.840915 10.072136 5.827881 3.467890 8.842538 39 H 6.480845 8.432323 4.882427 3.475641 7.249615 40 H 5.009290 7.016791 2.507320 5.635568 6.029391 41 H 4.118377 4.243388 4.925942 10.627175 4.388163 42 H 7.088981 6.052842 8.276993 14.837274 7.027463 43 H 6.715090 6.067346 7.428524 14.617809 6.969859 44 H 3.253381 3.987934 4.074473 10.890001 4.125910 45 H 2.493364 4.192306 2.733216 9.132941 3.735502 46 H 5.545602 6.777760 2.967897 9.574963 6.505938 47 H 6.584180 7.818514 3.476562 10.519672 7.647058 48 H 6.031606 6.808094 4.164721 11.265021 6.877615 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304368 1.554896 0.000000 14 C 4.747882 2.550086 1.563667 0.000000 15 C 5.799603 3.915479 2.550958 1.532832 0.000000 16 C 5.398415 2.952385 2.506630 1.501458 2.481891 17 C 7.139531 4.728490 4.784959 3.914220 4.696392 18 C 6.566729 4.325369 4.233782 3.664210 4.351840 19 C 10.171631 8.883839 8.869855 8.897680 9.237165 20 C 7.241628 5.291486 5.235177 4.919413 5.470909 21 C 8.212534 6.310247 6.467730 6.131402 6.771333 22 C 9.070395 7.388293 7.531028 7.326410 7.878878 23 C 9.065202 7.595169 7.571296 7.521764 7.911520 24 C 8.190829 6.771195 6.549825 6.575091 6.836616 25 C 7.236582 5.580322 5.299761 5.214890 5.529165 26 C 3.193620 2.500486 1.520109 2.535436 3.005853 27 C 3.504932 3.549034 2.527365 3.634978 3.696418 28 C 4.155906 4.682118 3.803578 4.789689 4.712385 29 C 4.520820 5.038501 4.344052 5.138019 5.153650 30 C 4.277744 4.361755 3.843300 4.427349 4.681265 31 C 3.628543 3.091633 2.556921 3.118294 3.634364 32 H 3.125427 4.440462 5.149527 6.561074 7.512762 33 H 1.080963 2.858917 3.495090 4.821250 5.814840 34 H 4.215255 2.625208 1.921666 2.517406 3.105383 35 H 4.912303 2.757099 2.171628 1.093876 2.160374 36 H 8.062956 5.683654 5.844281 4.953108 5.701699 37 H 8.458872 6.446970 6.751614 6.296887 7.059311 38 H 9.902721 8.241729 8.490256 8.261495 8.866833 39 H 8.441113 7.245294 6.901596 7.053302 7.171152 40 H 6.701242 5.114855 4.593427 4.584549 4.737708 41 H 3.752340 3.784713 2.716785 3.877922 3.845782 42 H 5.346142 6.082815 5.428259 6.192978 6.127471 43 H 4.971003 5.045130 4.692786 5.099398 5.394523 44 H 2.759497 1.091478 2.191816 2.837833 4.246165 45 H 3.315844 1.091665 2.183753 2.738526 4.175270 46 H 5.931262 4.199219 2.760640 2.162461 1.092016 47 H 6.775574 4.719230 3.508386 2.175908 1.093365 48 H 5.770917 4.236037 2.811596 2.171042 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227117 1.371372 0.000000 19 C 7.728613 6.612969 5.696214 0.000000 20 C 3.589434 2.535839 1.466875 4.229481 0.000000 21 C 4.716589 3.035335 2.501073 3.718272 1.402038 22 C 5.971122 4.412284 3.772013 2.451973 2.423559 23 C 6.315821 5.208243 4.266653 1.429583 2.799902 24 C 5.529565 4.940194 3.758706 2.453706 2.423157 25 C 4.145879 3.758016 2.480760 3.720568 1.401789 26 C 3.850928 6.218108 5.724526 10.232041 6.719689 27 C 4.874092 7.224456 6.535262 10.465532 7.335723 28 C 6.135486 8.524664 7.894727 11.801648 8.721256 29 C 6.577662 8.974680 8.533166 12.848619 9.512165 30 C 5.862111 8.191479 7.934857 12.667785 9.052251 31 C 4.509240 6.818571 6.572897 11.426251 7.716790 32 H 6.666008 7.780011 6.865057 8.556457 6.900028 33 H 5.689314 7.583148 7.137543 11.106372 7.960964 34 H 2.466827 4.186016 3.161980 7.043293 3.747567 35 H 2.120462 4.265954 4.329913 9.786649 5.693267 36 H 3.493622 1.080802 2.212812 6.609051 2.938461 37 H 4.822592 2.750589 2.726319 4.586693 2.160790 38 H 6.863979 5.083289 4.650513 2.668522 3.409665 39 H 6.173732 5.880285 4.630996 2.672015 3.408934 40 H 3.759200 4.020141 2.676299 4.598489 2.149759 41 H 4.895932 7.126518 6.260963 9.699912 6.873198 42 H 7.646478 10.046721 9.613948 13.866038 10.585828 43 H 6.503818 8.747342 8.633238 13.560801 9.826243 44 H 3.391070 5.110152 4.976114 9.816894 6.080449 45 H 2.538378 3.850857 3.471651 8.059124 4.409169 46 H 2.756643 4.809469 4.181162 8.531761 5.063421 47 H 2.706586 4.537774 4.424942 9.432046 5.598963 48 H 3.435130 5.729465 5.403137 10.202011 6.511018 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789161 2.426594 1.401387 0.000000 25 C 2.415678 2.790505 2.412787 1.386545 0.000000 26 C 7.976620 9.013080 8.974587 7.878462 6.675216 27 C 8.648126 9.547808 9.309356 8.103041 7.029722 28 C 10.034540 10.933153 10.671186 9.445255 8.397774 29 C 10.789161 11.788853 11.654745 10.483446 9.352914 30 C 10.266191 11.368223 11.397259 10.318294 9.096161 31 C 8.908124 10.035951 10.125734 9.096582 7.840518 32 H 7.635353 8.049990 7.779197 7.047229 6.578486 33 H 8.967670 9.908643 9.951895 9.051681 8.017396 34 H 5.060869 5.945471 5.793859 4.687940 3.508556 35 H 6.794852 8.062231 8.387434 7.527360 6.153620 36 H 2.941213 4.260776 5.276481 5.282105 4.283155 37 H 1.085930 2.136999 3.392460 3.874765 3.403109 38 H 2.151525 1.085299 2.155803 3.407500 3.875730 39 H 3.874447 3.407822 2.155227 1.085321 2.151485 40 H 3.396134 3.875238 3.398743 2.147585 1.084779 41 H 8.202078 8.985606 8.615233 7.358123 6.388174 42 H 11.868352 12.855905 12.693136 11.502582 10.395054 43 H 10.993745 12.148622 12.261402 11.228318 9.972819 44 H 7.021804 8.176051 8.501194 7.741889 6.514988 45 H 5.322452 6.427432 6.748885 6.053453 4.868265 46 H 6.428810 7.406728 7.269299 6.098952 4.872017 47 H 6.816184 7.962598 8.092350 7.104546 5.794070 48 H 7.825676 8.918417 8.900415 7.774237 6.497476 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572081 5.487579 6.306478 7.116381 7.182376 33 H 2.989182 3.376700 3.750763 3.806977 3.456218 34 H 3.193787 3.607877 4.995333 5.875793 5.633261 35 H 2.757311 4.045251 5.007582 5.056797 4.096096 36 H 7.272136 8.299696 9.595256 10.015102 9.187284 37 H 8.270203 9.082925 10.455044 11.094398 10.446727 38 H 9.986597 10.564156 11.949835 12.776253 12.311471 39 H 8.112124 8.151842 9.440105 10.571714 10.548440 40 H 5.868336 6.111567 7.458398 8.460866 8.292736 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711109 3.937624 4.861600 4.910511 3.989961 45 H 3.451620 4.469053 5.685070 6.099228 5.399190 46 H 3.329302 3.690780 4.799152 5.505145 5.269623 47 H 4.014971 4.757408 5.694962 6.019949 5.451366 48 H 2.668004 3.212540 3.980693 4.301794 3.906022 31 32 33 34 35 31 C 0.000000 32 H 6.463335 0.000000 33 H 3.022466 4.157390 0.000000 34 H 4.431283 4.800843 4.800496 0.000000 35 H 2.815081 7.094946 4.787342 3.515862 0.000000 36 H 7.816599 8.575157 8.517515 5.223147 5.213511 37 H 9.066339 8.095685 9.154845 5.586047 6.807150 38 H 10.965357 8.789918 10.749190 6.965597 8.935811 39 H 9.403721 7.109713 9.318997 4.984732 8.067157 40 H 7.094035 6.255874 7.432657 2.743750 5.604736 41 H 3.370408 5.086391 3.914128 3.164224 4.529069 42 H 3.392302 7.889582 4.569165 6.930104 6.067438 43 H 2.136292 7.998815 4.032690 6.554412 4.565056 44 H 2.767164 5.160370 2.733593 3.624585 2.602188 45 H 4.082678 4.580657 3.813274 2.537645 3.037219 46 H 4.264738 7.234331 6.100132 2.667256 3.062578 47 H 4.444973 8.479246 6.765068 3.926042 2.525914 48 H 3.092723 7.761661 5.617996 3.760581 2.483236 36 37 38 39 40 36 H 0.000000 37 H 2.331392 0.000000 38 H 4.731305 2.467745 0.000000 39 H 6.295952 4.959991 4.299969 0.000000 40 H 4.746433 4.296844 4.960483 2.483278 0.000000 41 H 8.201671 8.748678 10.022916 7.305009 5.428594 42 H 11.083564 12.178966 13.847400 11.549459 9.483764 43 H 9.693899 11.090138 13.060612 11.511002 9.210210 44 H 5.999223 7.018211 8.976461 8.269521 6.088701 45 H 4.751899 5.402546 7.237740 6.645374 4.581648 46 H 5.825525 6.874987 8.440046 6.318083 3.972829 47 H 5.437244 7.020263 8.906508 7.508758 5.106844 48 H 6.734244 8.116853 9.916915 8.030349 5.641440 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423685 5.905311 4.471894 0.000000 45 H 4.544713 7.154041 6.047137 1.775764 0.000000 46 H 3.528974 6.471901 6.104948 4.763975 4.384910 47 H 4.924699 6.946556 6.033061 4.946489 4.832015 48 H 3.566014 5.209462 4.607707 4.432807 4.734093 46 47 48 46 H 0.000000 47 H 1.777609 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344454 0.0740682 0.0661386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9239873463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8696403351 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000539 0.000225 -0.000340 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156634 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003229 0.000003995 -0.000029116 2 9 0.000002066 0.000000688 -0.000004428 3 9 0.000007232 -0.000000237 -0.000003874 4 8 0.000001125 0.000002678 -0.000013621 5 7 0.000003115 0.000005117 0.000003246 6 7 -0.000000682 0.000002358 -0.000005027 7 7 0.000005719 0.000003898 0.000001028 8 7 -0.000005776 0.000011759 0.000003914 9 7 0.035480971 -0.020819429 0.031758905 10 6 -0.000003236 0.000001060 -0.000000990 11 6 -0.000003942 -0.000003697 0.000003995 12 6 -0.000005930 -0.000005285 0.000002011 13 6 -0.000001360 -0.000011360 0.000001341 14 6 0.000001153 -0.000007319 -0.000001289 15 6 -0.000002411 0.000004096 -0.000003462 16 6 -0.000023298 0.000008799 0.000000019 17 6 0.000028978 -0.000005546 -0.000004731 18 6 -0.000042283 0.000006730 -0.000007556 19 6 -0.034524663 0.020262232 -0.030904524 20 6 0.000093259 -0.000048301 0.000083969 21 6 -0.000079924 0.000050759 -0.000152931 22 6 0.000460806 -0.000214272 -0.000206662 23 6 -0.001132630 0.000663952 -0.001017616 24 6 -0.000087113 -0.000008167 0.000546441 25 6 -0.000143694 0.000079468 -0.000052006 26 6 0.000005599 0.000004819 0.000004265 27 6 -0.000001603 -0.000000278 -0.000001893 28 6 -0.000005947 0.000002378 0.000004226 29 6 0.000002072 -0.000000290 -0.000000559 30 6 -0.000000452 0.000000261 0.000000102 31 6 -0.000001647 0.000000248 0.000001333 32 1 -0.000001053 0.000001257 0.000001209 33 1 -0.000001134 0.000000429 0.000001109 34 1 -0.000004599 -0.000003357 0.000015542 35 1 0.000003380 0.000002886 0.000001446 36 1 0.000003215 -0.000001352 -0.000003833 37 1 -0.000013839 0.000006324 -0.000014374 38 1 -0.000011263 0.000002207 0.000018180 39 1 0.000014710 -0.000004050 -0.000013672 40 1 -0.000014828 0.000006417 -0.000006584 41 1 0.000000150 0.000000914 0.000001938 42 1 0.000000914 0.000000681 0.000000026 43 1 0.000000251 -0.000000083 -0.000000338 44 1 -0.000000165 -0.000000769 -0.000001153 45 1 -0.000001907 -0.000001254 -0.000001427 46 1 0.000000745 -0.000000540 0.000001044 47 1 0.000001071 0.000000770 0.000000165 48 1 0.000002077 -0.000001595 -0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480971 RMS 0.006044988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971035 RMS 0.003224540 Search for a local minimum. Step number 172 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313773 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86061 -0.00001 0.00000 -0.00001 -0.00001 1.86060 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85832 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 -0.00001 0.00000 -0.00001 -0.00001 1.91482 A29 1.89026 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11209 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09497 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10437 0.00000 0.00000 0.00000 0.00000 -3.10437 D5 1.19056 -0.00000 0.00000 -0.00000 -0.00000 1.19056 D6 -0.92751 0.00000 0.00000 0.00000 0.00000 -0.92751 D7 -3.03100 -0.00000 0.00000 -0.00000 -0.00000 -3.03101 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04816 -0.00000 0.00000 -0.00000 -0.00000 3.04816 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03832 0.00000 0.00000 0.00000 0.00000 -3.03832 D13 0.10620 0.00000 0.00000 0.00000 0.00000 0.10620 D14 -1.58780 0.00000 0.00000 0.00000 0.00000 -1.58780 D15 2.55519 0.00000 0.00000 0.00000 0.00000 2.55520 D16 0.50294 0.00000 0.00000 0.00000 0.00000 0.50294 D17 1.42459 0.00000 0.00000 0.00000 0.00000 1.42459 D18 -0.71560 0.00000 0.00000 0.00000 0.00000 -0.71560 D19 -2.76786 0.00000 0.00000 0.00000 0.00000 -2.76786 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88148 0.00000 0.00000 0.00000 0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16129 0.00000 0.00000 0.00000 0.00000 -1.16128 D33 3.01140 0.00000 0.00000 0.00000 0.00000 3.01140 D34 -1.14534 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95380 -0.00000 0.00000 -0.00000 -0.00000 0.95380 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04909 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02707 0.00000 0.00000 0.00000 0.00000 2.02707 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15166 0.00000 0.00000 0.00000 0.00000 -2.15166 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99808 D55 3.09733 -0.00000 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08691 -0.00000 0.00000 -0.00000 -0.00000 -1.08691 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10013 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99881 D63 2.33607 0.00001 0.00000 0.00001 0.00001 2.33607 D64 -0.80297 0.00001 0.00000 0.00001 0.00001 -0.80296 D65 -1.81543 0.00001 0.00000 0.00001 0.00001 -1.81542 D66 1.32873 0.00001 0.00000 0.00001 0.00001 1.32873 D67 0.27351 0.00001 0.00000 0.00001 0.00001 0.27352 D68 -2.86552 0.00001 0.00000 0.00001 0.00001 -2.86552 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.09572 0.00000 0.00000 0.00000 0.00000 3.09572 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84660 0.00000 0.00000 0.00000 0.00000 2.84661 D74 -0.29445 0.00000 0.00000 0.00000 0.00000 -0.29445 D75 -0.30980 0.00000 0.00000 0.00000 0.00000 -0.30980 D76 2.83233 0.00000 0.00000 0.00000 0.00000 2.83233 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03707 0.00000 0.00000 0.00000 0.00000 -0.03707 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10398 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13777 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 0.00000 0.00000 0.00000 0.00000 -3.11078 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02889 -0.00000 0.00000 -0.00000 -0.00000 0.02889 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 0.00000 0.00000 0.00000 0.00000 -3.13109 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.972053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998006 7.962788 6.676603 2 9 0 -2.063781 10.764137 2.812002 3 9 0 2.428885 9.543843 0.019689 4 8 0 1.047219 8.399811 4.456395 5 7 0 1.088297 11.116791 5.117333 6 7 0 2.050897 10.815660 6.012702 7 7 0 2.794788 12.357141 4.528920 8 7 0 -0.522718 7.364961 6.468741 9 7 0 3.816436 4.330997 11.958572 10 6 0 3.047905 11.587507 5.618626 11 6 0 1.553014 12.026221 4.237348 12 6 0 -0.156647 10.396759 5.118861 13 6 0 -0.093855 9.162154 4.175724 14 6 0 -1.386075 8.299099 4.349932 15 6 0 -1.353753 7.072898 3.430717 16 6 0 -1.511748 7.858364 5.779734 17 6 0 -2.203054 7.296338 8.044266 18 6 0 -0.885339 7.047613 7.757214 19 6 0 3.018648 4.799314 11.244270 20 6 0 0.115878 6.480792 8.667212 21 6 0 -0.085864 6.465694 10.054503 22 6 0 0.860748 5.913383 10.902558 23 6 0 2.039199 5.369789 10.371927 24 6 0 2.256108 5.390719 8.987792 25 6 0 1.300938 5.942099 8.147350 26 6 0 0.035755 9.647537 2.741032 27 6 0 1.180653 9.352785 2.001592 28 6 0 1.317882 9.841580 0.709806 29 6 0 0.344679 10.630089 0.110791 30 6 0 -0.802654 10.931799 0.838514 31 6 0 -0.936658 10.439863 2.127547 32 1 0 3.993118 11.600005 6.143264 33 1 0 0.957278 12.408749 3.420493 34 1 0 0.910668 8.008413 5.338743 35 1 0 -2.250700 8.920805 4.099993 36 1 0 -2.741331 7.101062 8.960919 37 1 0 -0.981618 6.909816 10.478336 38 1 0 0.703518 5.906717 11.976397 39 1 0 3.171686 4.972352 8.582047 40 1 0 1.460860 5.955899 7.074510 41 1 0 1.963454 8.752988 2.449182 42 1 0 0.489223 10.996747 -0.899739 43 1 0 -1.595841 11.543435 0.421279 44 1 0 -0.966766 11.065650 4.822861 45 1 0 -0.325181 10.071996 6.147383 46 1 0 -0.460406 6.479588 3.636666 47 1 0 -2.237026 6.447639 3.586688 48 1 0 -1.328072 7.382623 2.382663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863689 0.000000 3 F 8.733005 5.428644 0.000000 4 O 4.635100 4.239385 4.785621 0.000000 5 N 5.392303 3.921035 5.500665 2.796516 0.000000 6 N 5.837043 5.213225 6.138126 3.043975 1.348690 7 N 7.581514 5.393623 5.327447 4.326629 2.190162 8 N 2.554927 5.225037 7.419552 2.754116 4.300918 9 N 9.355518 12.634160 13.100992 8.972540 10.014604 10 C 7.128179 5.889347 5.992315 3.938899 2.076760 11 C 6.570634 4.087257 4.971720 3.668059 1.348109 12 C 4.052665 3.015580 5.780484 2.424037 1.438171 13 C 4.015840 2.882134 4.876733 1.400712 2.470772 14 C 2.850408 2.983442 5.903753 2.437703 3.827637 15 C 3.745831 3.809488 5.661186 2.928717 5.016110 16 C 1.739035 4.189951 7.179661 2.931331 4.220942 17 C 1.716567 6.278663 9.534147 4.965354 5.830590 18 C 2.543350 6.297333 8.779779 4.056923 5.236641 19 C 8.189705 11.511444 12.200393 7.932550 9.009779 20 C 3.981847 7.575054 9.461074 4.720276 5.919436 21 C 4.704473 8.651161 10.793352 6.030215 6.883822 22 C 6.078547 9.876223 11.579124 6.911593 7.784347 23 C 6.764059 10.153123 11.168859 6.720014 7.844935 24 C 6.289900 9.256103 9.884592 5.572217 7.009431 25 C 4.972645 7.939730 8.961232 4.441606 6.000304 26 C 5.246981 2.379051 3.625400 2.349968 2.985525 27 C 6.422539 3.629743 2.350005 2.636669 3.581633 28 C 7.599962 4.087296 1.341356 4.023542 4.594037 29 C 7.835683 3.621490 2.352051 4.934772 5.084812 30 C 6.907813 2.348022 3.611058 4.787698 4.681689 31 C 5.574851 1.357954 4.070970 3.677107 3.673894 32 H 7.898709 6.962902 6.646262 4.665306 3.118335 33 H 6.783296 3.493109 4.683885 4.141590 2.136724 34 H 4.131547 4.777634 5.740633 0.974873 3.121312 35 H 2.848716 2.256487 6.239837 3.357786 4.123862 36 H 2.454904 7.189324 10.613383 6.027487 6.750206 37 H 4.430321 8.648673 11.311627 6.526870 7.122045 38 H 6.783548 10.734925 12.616197 7.929948 8.622046 39 H 7.116075 9.708157 9.734693 5.769042 7.355194 40 H 4.905856 7.328795 7.973764 3.605320 5.532102 41 H 6.565941 4.516080 2.597020 2.234530 3.670490 42 H 8.875057 4.510982 2.592020 5.978596 6.048013 43 H 7.342764 2.557700 4.511990 5.757630 5.425822 44 H 4.146089 2.310391 6.075919 3.361120 2.076683 45 H 3.445697 3.824468 6.738876 2.745746 2.037282 46 H 4.228536 4.648467 5.551593 2.575296 5.108279 47 H 3.524534 4.388884 6.639328 3.918371 5.933096 48 H 4.643618 3.487153 4.936521 3.313162 5.221232 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328833 6.300049 0.000000 9 N 8.973370 10.984648 7.627021 0.000000 10 C 1.321009 1.357889 5.594813 9.666566 0.000000 11 C 2.205726 1.317773 5.569122 11.133591 2.082090 12 C 2.418199 3.591949 3.338859 9.967975 3.454968 13 C 3.272390 4.321683 2.944784 9.960080 4.223145 14 C 4.572817 5.829181 2.471305 10.035107 5.664219 15 C 5.680366 6.807325 3.163149 10.342785 6.674071 16 C 4.635980 6.352147 1.302442 8.888752 5.892613 17 C 5.882940 7.933966 2.304456 7.768482 7.202112 18 C 5.085566 7.221932 1.375633 6.865719 6.376095 19 C 8.031330 10.112704 6.475299 1.168766 8.816364 20 C 5.438916 7.670300 2.454146 5.398963 6.630927 21 C 6.310635 8.575510 3.722528 4.838425 7.465285 22 C 7.025630 9.267459 4.866189 3.514997 8.056008 23 C 6.975708 9.139734 5.077302 2.599058 7.891222 24 C 6.190578 8.288712 4.238528 3.518973 7.097774 25 C 5.373151 7.515143 2.857969 4.842396 6.427827 26 C 4.016110 4.260371 4.406570 11.292573 4.595332 27 C 4.357331 4.244876 5.177677 11.458934 4.643656 28 C 5.441218 4.805719 6.533512 12.772785 5.489787 29 C 6.146394 5.339064 7.199789 13.860071 6.209696 30 C 5.910030 5.347175 6.670843 13.731798 6.173023 31 C 4.915398 4.833864 5.335947 12.512362 5.420466 32 H 2.098681 2.148337 6.199541 9.310612 1.081124 33 H 3.233185 2.146560 6.076348 12.096432 3.142761 34 H 3.104027 4.808031 1.935335 8.111042 4.178041 35 H 5.074709 6.119586 3.319268 10.937721 6.123133 36 H 6.742083 8.827095 3.347064 7.724215 8.050737 37 H 6.662856 8.906746 4.061354 5.644708 7.857138 38 H 7.840843 10.072055 5.827899 3.489050 8.842441 39 H 6.480891 8.432378 4.882547 3.496850 7.249652 40 H 5.009278 7.016787 2.507388 5.660663 6.029371 41 H 4.118366 4.243388 4.925903 10.649697 4.388155 42 H 7.088968 6.052821 8.276980 14.860645 7.027442 43 H 6.715085 6.067327 7.428529 14.643126 6.969844 44 H 3.253384 3.987936 4.074457 10.915721 4.125913 45 H 2.493376 4.192317 2.733191 9.158711 3.735514 46 H 5.545604 6.777761 2.967898 9.600102 6.505940 47 H 6.584181 7.818514 3.476573 10.545759 7.647058 48 H 6.031613 6.808100 4.164726 11.290546 6.877621 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304369 1.554895 0.000000 14 C 4.747879 2.550082 1.563664 0.000000 15 C 5.799600 3.915475 2.550955 1.532831 0.000000 16 C 5.398402 2.952371 2.506619 1.501458 2.481895 17 C 7.139500 4.728465 4.784936 3.914216 4.696389 18 C 6.566700 4.325353 4.233769 3.664222 4.351853 19 C 10.172179 8.884511 8.870535 8.898425 9.237894 20 C 7.241604 5.291490 5.235184 4.919452 5.470949 21 C 8.212471 6.310218 6.467690 6.131399 6.771321 22 C 9.070339 7.388295 7.531008 7.326443 7.878889 23 C 9.065182 7.595188 7.571321 7.521821 7.911580 24 C 8.190906 6.771296 6.549966 6.575250 6.836805 25 C 7.236587 5.580349 5.299813 5.214966 5.529260 26 C 3.193614 2.500484 1.520111 2.535438 3.005855 27 C 3.504928 3.549031 2.527362 3.634975 3.696417 28 C 4.155900 4.682118 3.803578 4.789692 4.712387 29 C 4.520810 5.038504 4.344056 5.138028 5.153658 30 C 4.277733 4.361761 3.843306 4.427363 4.681276 31 C 3.628534 3.091639 2.556929 3.118307 3.634375 32 H 3.125425 4.440468 5.149532 6.561077 7.512765 33 H 1.080963 2.858914 3.495087 4.821243 5.814833 34 H 4.215266 2.625206 1.921666 2.517395 3.105376 35 H 4.912302 2.757098 2.171627 1.093876 2.160372 36 H 8.062922 5.683628 5.844256 4.953102 5.701693 37 H 8.458834 6.446962 6.751597 6.296906 7.059321 38 H 9.902669 8.241733 8.490240 8.261529 8.866848 39 H 8.441183 7.245388 6.901731 7.053455 7.171339 40 H 6.701253 5.114893 4.593493 4.584643 4.737823 41 H 3.752340 3.784705 2.716778 3.877912 3.845774 42 H 5.346133 6.082818 5.428263 6.192987 6.127480 43 H 4.970991 5.045138 4.692794 5.099415 5.394537 44 H 2.759494 1.091478 2.191816 2.837831 4.246163 45 H 3.315847 1.091665 2.183750 2.738519 4.175264 46 H 5.931258 4.199214 2.760635 2.162460 1.092016 47 H 6.775569 4.719224 3.508381 2.175905 1.093365 48 H 5.770919 4.236039 2.811599 2.171046 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227135 1.371364 0.000000 19 C 7.729387 6.613723 5.696975 0.000000 20 C 3.589484 2.535868 1.466907 4.230210 0.000000 21 C 4.716601 3.035378 2.501065 3.718919 1.401965 22 C 5.971182 4.412402 3.772067 2.452437 2.423542 23 C 6.315890 5.208293 4.266701 1.430295 2.799919 24 C 5.529705 4.940218 3.758764 2.454164 2.423141 25 C 4.145947 3.757999 2.480760 3.721210 1.401718 26 C 3.850924 6.218094 5.724518 10.232692 6.719695 27 C 4.874082 7.224428 6.535237 10.466108 7.335705 28 C 6.135480 8.524644 7.894706 11.802202 8.721239 29 C 6.577666 8.974679 8.533162 12.849218 9.512168 30 C 5.862121 8.191492 7.934869 12.668444 9.052274 31 C 4.509250 6.818582 6.572910 11.426936 7.716819 32 H 6.666001 7.779968 6.865016 8.556825 6.899974 33 H 5.689298 7.583121 7.137518 11.106946 7.960948 34 H 2.466797 4.185949 3.161926 7.043943 3.747535 35 H 2.120462 4.265964 4.329934 9.787411 5.693315 36 H 3.493612 1.080800 2.212798 6.609773 2.938477 37 H 4.822617 2.750637 2.726309 4.587265 2.160724 38 H 6.864034 5.083391 4.650550 2.668741 3.409632 39 H 6.173863 5.880303 4.631038 2.672226 3.408901 40 H 3.759284 4.020134 2.676298 4.599053 2.149695 41 H 4.895912 7.126470 6.260920 9.700440 6.873158 42 H 7.646483 10.046721 9.613944 13.866619 10.585830 43 H 6.503834 8.747369 8.633260 13.561483 9.826278 44 H 3.391061 5.110144 4.976111 9.817586 6.080467 45 H 2.538360 3.850825 3.471632 8.059816 4.409174 46 H 2.756644 4.809453 4.181165 8.532455 5.063447 47 H 2.706589 4.537779 4.424965 9.432796 5.599016 48 H 3.435136 5.729466 5.403151 10.202722 6.511055 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788956 2.426218 1.401185 0.000000 25 C 2.415493 2.790298 2.412740 1.386619 0.000000 26 C 7.976577 9.013048 8.974602 7.878609 6.675270 27 C 8.648048 9.547723 9.309343 8.103182 7.029764 28 C 10.034464 10.933064 10.671167 9.445395 8.397815 29 C 10.789113 11.788803 11.654745 10.483592 9.352965 30 C 10.266174 11.368218 11.397282 10.318445 9.096223 31 C 8.908114 10.035961 10.125768 9.096734 7.840583 32 H 7.635249 8.049863 7.779138 7.047253 6.578456 33 H 8.967617 9.908602 9.951882 9.051769 8.017409 34 H 5.060775 5.945391 5.793864 4.688079 3.508594 35 H 6.794871 8.062294 8.387497 7.527509 6.153691 36 H 2.941280 4.260929 5.276525 5.282082 4.283110 37 H 1.085935 2.137091 3.392394 3.874564 3.402945 38 H 2.151570 1.085309 2.155610 3.407132 3.875534 39 H 3.874252 3.407454 2.155030 1.085331 2.151527 40 H 3.395968 3.875034 3.398670 2.147671 1.084781 41 H 8.201971 8.985482 8.615200 7.358255 6.388203 42 H 11.868302 12.855849 12.693130 11.502726 10.395103 43 H 10.993748 12.148643 12.261437 11.228471 9.972886 44 H 7.021800 8.176086 8.501224 7.741990 6.515020 45 H 5.322432 6.427456 6.748913 6.053539 4.868283 46 H 6.428772 7.406701 7.269349 6.099150 4.872114 47 H 6.816191 7.962637 8.092425 7.104735 5.794169 48 H 7.825661 8.918420 8.900470 7.774429 6.497570 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572076 5.487568 6.306458 7.116359 7.182359 33 H 2.989175 3.376699 3.750763 3.806972 3.456205 34 H 3.193792 3.607881 4.995337 5.875799 5.633269 35 H 2.757316 4.045254 5.007591 5.056814 4.096117 36 H 7.272121 8.299666 9.595234 10.015101 9.187300 37 H 8.270190 9.082879 10.455004 11.094389 10.446747 38 H 9.986572 10.564079 11.949756 12.776212 12.311475 39 H 8.112267 8.151981 9.440241 10.571856 10.548587 40 H 5.868403 6.111616 7.458447 8.460928 8.292812 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711108 3.937623 4.861603 4.910519 3.989970 45 H 3.451618 4.469047 5.685068 6.099231 5.399197 46 H 3.329300 3.690773 4.799147 5.505145 5.269627 47 H 4.014974 4.757408 5.694967 6.019962 5.451383 48 H 2.668012 3.212546 3.980702 4.301806 3.906035 31 32 33 34 35 31 C 0.000000 32 H 6.463327 0.000000 33 H 3.022452 4.157388 0.000000 34 H 4.431292 4.800863 4.800502 0.000000 35 H 2.815100 7.094951 4.787337 3.515852 0.000000 36 H 7.816611 8.575108 8.517487 5.223078 5.213520 37 H 9.066362 8.095598 9.154820 5.585971 6.807195 38 H 10.965374 8.789791 10.749154 6.965521 8.935875 39 H 9.403869 7.109725 9.319080 4.984866 8.067302 40 H 7.094116 6.255836 7.432679 2.743795 5.604828 41 H 3.370407 5.086382 3.914131 3.164224 4.529065 42 H 3.392303 7.889556 4.569161 6.930110 6.067457 43 H 2.136292 7.998798 4.032675 6.554421 4.565081 44 H 2.767170 5.160372 2.733586 3.624582 2.602189 45 H 4.082684 4.580669 3.813272 2.537637 3.037214 46 H 4.264744 7.234334 6.100125 2.667250 3.062575 47 H 4.444986 8.479248 6.765060 3.926028 2.525909 48 H 3.092734 7.761668 5.617994 3.760583 2.483237 36 37 38 39 40 36 H 0.000000 37 H 2.331463 0.000000 38 H 4.731443 2.467808 0.000000 39 H 6.295930 4.959800 4.299593 0.000000 40 H 4.746404 4.296706 4.960290 2.483336 0.000000 41 H 8.201621 8.748602 10.022800 7.305140 5.428625 42 H 11.083566 12.178956 13.847354 11.549598 9.483823 43 H 9.693930 11.090180 13.060643 11.511151 9.210292 44 H 5.999214 7.018232 8.976498 8.269616 6.088748 45 H 4.751865 5.402540 7.237761 6.645453 4.581678 46 H 5.825507 6.874969 8.440025 6.318279 3.972945 47 H 5.437246 7.020289 8.906549 7.508945 5.106964 48 H 6.734244 8.116865 9.916924 8.030541 5.641553 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423680 5.905320 4.471905 0.000000 45 H 4.544702 7.154044 6.047146 1.775764 0.000000 46 H 3.528961 6.471901 6.104955 4.763972 4.384904 47 H 4.924691 6.946571 6.033081 4.946485 4.832005 48 H 3.566015 5.209474 4.607720 4.432809 4.734093 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342988 0.0740142 0.0660859 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0377342657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9833682037 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000241 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245593 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001993 -0.000011759 0.000003985 2 9 -0.000000792 -0.000001198 0.000000535 3 9 -0.000000637 0.000001430 0.000001853 4 8 -0.000003453 -0.000007638 0.000000579 5 7 -0.000003934 0.000002598 0.000002223 6 7 0.000000466 -0.000002419 -0.000000123 7 7 -0.000002798 -0.000000191 0.000000722 8 7 0.000002050 -0.000001069 -0.000000462 9 7 -0.009856752 0.005785208 -0.008822980 10 6 -0.000000363 0.000000588 0.000001339 11 6 -0.000000206 0.000001906 -0.000000206 12 6 0.000000336 -0.000001393 0.000000161 13 6 0.000003254 -0.000001963 -0.000001006 14 6 -0.000000420 -0.000003751 -0.000003873 15 6 -0.000004263 -0.000001538 -0.000000308 16 6 0.000008546 0.000000322 0.000000537 17 6 -0.000006362 0.000006781 0.000002387 18 6 0.000011013 -0.000006199 0.000000312 19 6 0.009590376 -0.005628834 0.008586888 20 6 -0.000025671 0.000014923 -0.000023249 21 6 0.000018404 -0.000021440 0.000041313 22 6 -0.000128497 0.000060095 0.000057416 23 6 0.000314309 -0.000184585 0.000282983 24 6 0.000024236 0.000002480 -0.000151482 25 6 0.000043724 -0.000014213 0.000015262 26 6 0.000002345 0.000004280 0.000001026 27 6 -0.000000286 -0.000002218 -0.000000297 28 6 0.000002749 0.000000360 -0.000000654 29 6 0.000000164 0.000000310 0.000000235 30 6 0.000000604 -0.000000206 -0.000000221 31 6 0.000000976 0.000000032 -0.000000487 32 1 -0.000001288 0.000001227 0.000001292 33 1 -0.000000974 0.000001070 0.000000875 34 1 0.000004470 0.000007375 -0.000001049 35 1 0.000002839 0.000004308 0.000001595 36 1 -0.000001430 0.000000042 0.000000151 37 1 0.000002268 -0.000004202 0.000003546 38 1 0.000001830 -0.000001474 -0.000005229 39 1 -0.000003552 0.000002231 0.000004360 40 1 0.000004302 -0.000002604 0.000001943 41 1 0.000001171 0.000001298 0.000000269 42 1 0.000000904 0.000000624 0.000000341 43 1 0.000000432 -0.000000138 -0.000000188 44 1 -0.000000880 -0.000001156 -0.000001567 45 1 -0.000000719 0.000001736 0.000000795 46 1 0.000000903 -0.000000400 -0.000000174 47 1 0.000000801 -0.000000676 -0.000001748 48 1 0.000001798 0.000000041 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856752 RMS 0.001679389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438339 RMS 0.000895827 Search for a local minimum. Step number 173 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313837 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85832 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 0.00000 0.00000 0.00001 0.00001 1.91483 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15485 0.00000 0.00000 0.00001 0.00001 2.15485 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11209 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09497 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08013 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09777 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10437 -0.00000 0.00000 -0.00000 -0.00000 -3.10437 D5 1.19056 -0.00000 0.00000 -0.00001 -0.00001 1.19054 D6 -0.92751 -0.00000 0.00000 -0.00002 -0.00002 -0.92753 D7 -3.03101 -0.00000 0.00000 -0.00001 -0.00001 -3.03102 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04816 -0.00000 0.00000 -0.00000 -0.00000 3.04816 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03832 0.00000 0.00000 0.00000 0.00000 -3.03832 D13 0.10620 0.00000 0.00000 0.00000 0.00000 0.10620 D14 -1.58780 0.00000 0.00000 0.00001 0.00001 -1.58779 D15 2.55520 0.00000 0.00000 0.00001 0.00001 2.55520 D16 0.50294 0.00000 0.00000 0.00001 0.00001 0.50295 D17 1.42459 0.00000 0.00000 0.00000 0.00000 1.42460 D18 -0.71560 0.00000 0.00000 0.00000 0.00000 -0.71559 D19 -2.76786 0.00000 0.00000 0.00000 0.00000 -2.76785 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13214 0.00000 0.00000 0.00000 0.00000 3.13215 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88149 -0.00000 0.00000 -0.00000 -0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 -0.00000 0.00000 -0.00000 -0.00000 -1.16128 D33 3.01140 -0.00000 0.00000 -0.00000 -0.00000 3.01140 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14534 D35 0.96863 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17264 -0.00000 0.00000 -0.00000 -0.00000 -1.17264 D37 0.95380 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04909 0.00000 0.00000 0.00000 0.00000 -0.04908 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02707 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15166 0.00000 0.00000 0.00000 0.00000 -2.15166 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99808 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09733 0.00000 0.00000 0.00001 0.00001 3.09733 D56 -1.08691 0.00000 0.00000 0.00001 0.00001 -1.08691 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 0.00000 0.00000 0.00000 0.00000 -1.10013 D62 0.99881 0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33607 0.00001 0.00000 0.00002 0.00002 2.33610 D64 -0.80296 0.00000 0.00000 0.00002 0.00002 -0.80294 D65 -1.81542 0.00001 0.00000 0.00003 0.00003 -1.81539 D66 1.32873 0.00001 0.00000 0.00002 0.00002 1.32875 D67 0.27352 0.00001 0.00000 0.00002 0.00002 0.27354 D68 -2.86552 0.00000 0.00000 0.00002 0.00002 -2.86550 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.09572 0.00000 0.00000 0.00000 0.00000 3.09572 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84661 0.00001 0.00000 0.00003 0.00003 2.84664 D74 -0.29445 0.00001 0.00000 0.00003 0.00003 -0.29442 D75 -0.30980 0.00001 0.00000 0.00003 0.00003 -0.30977 D76 2.83233 0.00001 0.00000 0.00003 0.00003 2.83236 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03707 0.00000 0.00000 0.00000 0.00000 -0.03707 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 -0.00000 0.00000 -0.00000 -0.00000 -3.11078 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01952 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D91 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02889 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03500 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13109 -0.00000 0.00000 -0.00000 -0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033027 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997465 7.962303 6.677209 2 9 0 -2.063700 10.763762 2.812610 3 9 0 2.428769 9.543771 0.019852 4 8 0 1.047596 8.399626 4.456686 5 7 0 1.088561 11.116599 5.117643 6 7 0 2.051259 10.815508 6.012923 7 7 0 2.794927 12.357051 4.529094 8 7 0 -0.522141 7.364663 6.469176 9 7 0 3.798959 4.341843 11.942074 10 6 0 3.048187 11.587416 5.618768 11 6 0 1.553147 12.026068 4.237627 12 6 0 -0.156336 10.396493 5.119275 13 6 0 -0.093552 9.161900 4.176122 14 6 0 -1.385708 8.298764 4.350435 15 6 0 -1.353392 7.072571 3.431207 16 6 0 -1.511244 7.858002 5.780242 17 6 0 -2.202397 7.295901 8.044809 18 6 0 -0.884674 7.047277 7.757661 19 6 0 3.019165 4.799516 11.243989 20 6 0 0.116615 6.480528 8.667573 21 6 0 -0.085118 6.465390 10.054939 22 6 0 0.861480 5.913187 10.902956 23 6 0 2.040110 5.369648 10.372146 24 6 0 2.257005 5.390633 8.987805 25 6 0 1.301739 5.941947 8.147550 26 6 0 0.035899 9.647298 2.741422 27 6 0 1.180744 9.352620 2.001871 28 6 0 1.317817 9.841433 0.710076 29 6 0 0.344507 10.629887 0.111162 30 6 0 -0.802774 10.931521 0.838997 31 6 0 -0.936623 10.439567 2.128039 32 1 0 3.993447 11.599961 6.143320 33 1 0 0.957317 12.408575 3.420831 34 1 0 0.911159 8.008224 5.339042 35 1 0 -2.250390 8.920424 4.100574 36 1 0 -2.740607 7.100576 8.961495 37 1 0 -0.980900 6.909423 10.478794 38 1 0 0.704290 5.906478 11.976790 39 1 0 3.172587 4.972370 8.581987 40 1 0 1.461568 5.955814 7.074700 41 1 0 1.963626 8.752869 2.449381 42 1 0 0.488930 10.996562 -0.899380 43 1 0 -1.596040 11.543111 0.421843 44 1 0 -0.966522 11.065337 4.823352 45 1 0 -0.324758 10.071715 6.147811 46 1 0 -0.459995 6.479310 3.637077 47 1 0 -2.236617 6.447260 3.587243 48 1 0 -1.327814 7.382310 2.383156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863662 0.000000 3 F 8.733009 5.428642 0.000000 4 O 4.635136 4.239374 4.785625 0.000000 5 N 5.392349 3.921023 5.500674 2.796513 0.000000 6 N 5.837094 5.213211 6.138137 3.043961 1.348692 7 N 7.581557 5.393621 5.327465 4.326618 2.190159 8 N 2.554932 5.225012 7.419580 2.754149 4.300933 9 N 9.328339 12.607891 13.079634 8.947995 9.990817 10 C 7.128228 5.889339 5.992330 3.938884 2.076759 11 C 6.570677 4.087257 4.971734 3.668058 1.348110 12 C 4.052709 3.015564 5.780486 2.424037 1.438167 13 C 4.015865 2.882119 4.876731 1.400713 2.470769 14 C 2.850410 2.983419 5.903746 2.437710 3.827637 15 C 3.745814 3.809474 5.661176 2.928724 5.016110 16 C 1.739046 4.189927 7.179666 2.931351 4.220957 17 C 1.716553 6.278631 9.534178 4.965409 5.830646 18 C 2.543331 6.297293 8.779811 4.056963 5.236672 19 C 8.188927 11.510686 12.199908 7.931919 9.009155 20 C 3.981796 7.574988 9.461109 4.720299 5.919445 21 C 4.704421 8.651134 10.793471 6.030319 6.883906 22 C 6.078426 9.876155 11.579269 6.911686 7.784401 23 C 6.763992 10.153044 11.168901 6.720008 7.844915 24 C 6.289817 9.255919 9.884444 5.572050 7.009286 25 C 4.972615 7.939627 8.961184 4.441537 6.000234 26 C 5.246991 2.379049 3.625395 2.349968 2.985526 27 C 6.422553 3.629743 2.350001 2.636673 3.581641 28 C 7.599964 4.087298 1.341352 4.023546 4.594046 29 C 7.835672 3.621492 2.352049 4.934773 5.084817 30 C 6.907795 2.348026 3.611055 4.787696 4.681689 31 C 5.574841 1.357956 4.070966 3.677102 3.673891 32 H 7.898761 6.962893 6.646277 4.665288 3.118335 33 H 6.783334 3.493120 4.683902 4.141596 2.136726 34 H 4.131603 4.777618 5.740629 0.974865 3.121295 35 H 2.848712 2.256457 6.239822 3.357790 4.123858 36 H 2.454896 7.189291 10.613417 6.027545 6.750271 37 H 4.430253 8.648628 11.311724 6.526966 7.122144 38 H 6.783433 10.734858 12.616343 7.930045 8.622118 39 H 7.115998 9.707968 9.734533 5.768863 7.355025 40 H 4.905810 7.328662 7.973694 3.605216 5.531989 41 H 6.565968 4.516080 2.597016 2.234540 3.670501 42 H 8.875042 4.510985 2.592019 5.978598 6.048019 43 H 7.342736 2.557706 4.511988 5.757627 5.425821 44 H 4.146122 2.310374 6.075918 3.361121 2.076681 45 H 3.445757 3.824449 6.738881 2.745749 2.037277 46 H 4.228524 4.648456 5.551594 2.575307 5.108283 47 H 3.524505 4.388866 6.639313 3.918382 5.933099 48 H 4.643599 3.487144 4.936500 3.313160 5.221226 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328844 6.300063 0.000000 9 N 8.950845 10.963754 7.600128 0.000000 10 C 1.321009 1.357891 5.594826 9.646045 0.000000 11 C 2.205730 1.317771 5.569141 11.110782 2.082092 12 C 2.418193 3.591943 3.338869 9.942521 3.454962 13 C 3.272380 4.321677 2.944800 9.934515 4.223136 14 C 4.572812 5.829178 2.471307 10.008545 5.664214 15 C 5.680359 6.807322 3.163155 10.316901 6.674065 16 C 4.635991 6.352159 1.302436 8.861704 5.892624 17 C 5.883008 7.934024 2.304476 7.741537 7.202181 18 C 5.085606 7.221967 1.375630 6.838501 6.376137 19 C 8.030757 10.112192 6.474539 1.142307 8.815869 20 C 5.438940 7.670324 2.454109 5.371777 6.630960 21 C 6.310747 8.575622 3.722550 4.812149 7.465412 22 C 7.025720 9.267562 4.866168 3.489652 8.056128 23 C 6.975697 9.139738 5.077242 2.571887 7.891227 24 C 6.190438 8.288572 4.238388 3.493606 7.097640 25 C 5.373082 7.515078 2.857901 4.816102 6.427764 26 C 4.016106 4.260372 4.406584 11.267673 4.595330 27 C 4.357335 4.244884 5.177703 11.435495 4.643661 28 C 5.441226 4.805735 6.533535 12.749876 5.489799 29 C 6.146401 5.339080 7.199800 13.836301 6.209708 30 C 5.910031 5.347186 6.670843 13.706863 6.173030 31 C 4.915393 4.833867 5.335945 12.486923 5.420466 32 H 2.098681 2.148339 6.199554 9.292128 1.081124 33 H 3.233189 2.146559 6.076369 12.073055 3.142764 34 H 3.103995 4.808003 1.935387 8.085899 4.178008 35 H 5.074702 6.119579 3.319264 10.910872 6.123126 36 H 6.742164 8.827164 3.347086 7.698076 8.050819 37 H 6.662995 8.906877 4.061372 5.619671 7.857291 38 H 7.840958 10.072181 5.827885 3.467891 8.842588 39 H 6.480720 8.432205 4.882423 3.475642 7.249481 40 H 5.009165 7.016679 2.507312 5.635567 6.029265 41 H 4.118372 4.243394 4.925942 10.627173 4.388159 42 H 7.088976 6.052841 8.276991 14.837268 7.027457 43 H 6.715085 6.067338 7.428521 14.617796 6.969851 44 H 3.253383 3.987934 4.074457 10.889967 4.125911 45 H 2.493367 4.192307 2.733197 9.132904 3.735504 46 H 5.545598 6.777762 2.967911 9.574989 6.505935 47 H 6.584178 7.818513 3.476578 10.519703 7.647055 48 H 6.031599 6.808090 4.164730 11.265041 6.877607 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304370 1.554896 0.000000 14 C 4.747882 2.550085 1.563667 0.000000 15 C 5.799605 3.915479 2.550958 1.532832 0.000000 16 C 5.398419 2.952387 2.506631 1.501459 2.481891 17 C 7.139553 4.728508 4.784968 3.914220 4.696382 18 C 6.566732 4.325368 4.233784 3.664212 4.351844 19 C 10.171596 8.883810 8.869844 8.897681 9.237185 20 C 7.241619 5.291474 5.235174 4.919414 5.470919 21 C 8.212561 6.310264 6.467745 6.131408 6.771337 22 C 9.070409 7.388298 7.531037 7.326415 7.878887 23 C 9.065174 7.595144 7.571288 7.521765 7.911538 24 C 8.190763 6.771143 6.549799 6.575088 6.836641 25 C 7.236521 5.580271 5.299734 5.214887 5.529189 26 C 3.193621 2.500486 1.520109 2.535435 3.005853 27 C 3.504941 3.549036 2.527365 3.634975 3.696414 28 C 4.155915 4.682121 3.803578 4.789686 4.712379 29 C 4.520824 5.038503 4.344052 5.138017 5.153646 30 C 4.277743 4.361756 3.843300 4.427348 4.681263 31 C 3.628539 3.091633 2.556921 3.118294 3.634365 32 H 3.125427 4.440462 5.149521 6.561070 7.512756 33 H 1.080963 2.858917 3.495095 4.821252 5.814845 34 H 4.215250 2.625200 1.921665 2.517411 3.105394 35 H 4.912300 2.757098 2.171628 1.093876 2.160375 36 H 8.062984 5.683676 5.844291 4.953108 5.701686 37 H 8.458937 6.447016 6.751645 6.296898 7.059309 38 H 9.902756 8.241749 8.490274 8.261502 8.866838 39 H 8.441013 7.245221 6.901556 7.053296 7.171183 40 H 6.701145 5.114776 4.593380 4.584541 4.737741 41 H 3.752352 3.784716 2.716785 3.877919 3.845776 42 H 5.346147 6.082817 5.428259 6.192975 6.127466 43 H 4.970999 5.045131 4.692786 5.099398 5.394523 44 H 2.759495 1.091478 2.191816 2.837832 4.246165 45 H 3.315844 1.091665 2.183753 2.738527 4.175271 46 H 5.931267 4.199220 2.760641 2.162461 1.092016 47 H 6.775574 4.719230 3.508386 2.175908 1.093365 48 H 5.770917 4.236037 2.811595 2.171043 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227118 1.371372 0.000000 19 C 7.728614 6.612972 5.696215 0.000000 20 C 3.589434 2.535840 1.466875 4.229482 0.000000 21 C 4.716592 3.035332 2.501073 3.718272 1.402038 22 C 5.971124 4.412283 3.772014 2.451973 2.423559 23 C 6.315822 5.208245 4.266653 1.429583 2.799903 24 C 5.529563 4.940198 3.758706 2.453706 2.423157 25 C 4.145877 3.758021 2.480761 3.720568 1.401789 26 C 3.850929 6.218115 5.724528 10.232033 6.719688 27 C 4.874092 7.224461 6.535265 10.465528 7.335725 28 C 6.135485 8.524668 7.894729 11.801645 8.721257 29 C 6.577662 8.974684 8.533167 12.848613 9.512165 30 C 5.862111 8.191483 7.934858 12.667776 9.052248 31 C 4.509241 6.818577 6.572897 11.426240 7.716787 32 H 6.666011 7.780043 6.865064 8.556407 6.900020 33 H 5.689317 7.583166 7.137545 11.106340 7.960956 34 H 2.466832 4.186026 3.161987 7.043287 3.747569 35 H 2.120462 4.265954 4.329913 9.786647 5.693266 36 H 3.493622 1.080802 2.212813 6.609056 2.938463 37 H 4.822599 2.750582 2.726321 4.586693 2.160790 38 H 6.863982 5.083286 4.650514 2.668522 3.409665 39 H 6.173729 5.880290 4.630996 2.672016 3.408934 40 H 3.759196 4.020147 2.676300 4.598488 2.149759 41 H 4.895931 7.126522 6.260967 9.699912 6.873201 42 H 7.646477 10.046724 9.613949 13.866033 10.585829 43 H 6.503818 8.747347 8.633238 13.560790 9.826239 44 H 3.391070 5.110168 4.976111 9.816862 6.080435 45 H 2.538382 3.850880 3.471649 8.059089 4.409153 46 H 2.756641 4.809458 4.181166 8.531785 5.063434 47 H 2.706585 4.537759 4.424947 9.432076 5.598978 48 H 3.435130 5.729457 5.403140 10.202029 6.511027 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789161 2.426594 1.401387 0.000000 25 C 2.415677 2.790504 2.412787 1.386545 0.000000 26 C 7.976635 9.013090 8.974581 7.878439 6.675193 27 C 8.648145 9.547823 9.309354 8.103021 7.029702 28 C 10.034559 10.933168 10.671184 9.445237 8.397755 29 C 10.789176 11.788865 11.654741 10.483426 9.352894 30 C 10.266204 11.368231 11.397252 10.318273 9.096141 31 C 8.908136 10.035958 10.125726 9.096559 7.840496 32 H 7.635396 8.050015 7.779158 7.047132 6.578401 33 H 8.967693 9.908655 9.951870 9.051624 8.017343 34 H 5.060889 5.945485 5.793855 4.687916 3.508529 35 H 6.794855 8.062233 8.387432 7.527354 6.153614 36 H 2.941208 4.260773 5.276486 5.282113 4.283163 37 H 1.085930 2.136998 3.392460 3.874765 3.403109 38 H 2.151525 1.085299 2.155803 3.407500 3.875730 39 H 3.874447 3.407822 2.155227 1.085321 2.151484 40 H 3.396134 3.875237 3.398742 2.147584 1.084779 41 H 8.202099 8.985625 8.615233 7.358104 6.388154 42 H 11.868368 12.855918 12.693133 11.502563 10.395035 43 H 10.993756 12.148628 12.261393 11.228296 9.972799 44 H 7.021815 8.176051 8.501166 7.741838 6.514939 45 H 5.322467 6.427434 6.748854 6.053395 4.868206 46 H 6.428816 7.406739 7.269321 6.098983 4.872046 47 H 6.816184 7.962606 8.092376 7.104588 5.794110 48 H 7.825681 8.918426 8.900431 7.774258 6.497495 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572072 5.487571 6.306469 7.116371 7.182366 33 H 2.989190 3.376718 3.750783 3.806991 3.456222 34 H 3.193787 3.607878 4.995333 5.875793 5.633261 35 H 2.757309 4.045248 5.007578 5.056794 4.096094 36 H 7.272144 8.299702 9.595260 10.015106 9.187290 37 H 8.270234 9.082959 10.455078 11.094430 10.446755 38 H 9.986616 10.564181 11.949860 12.776274 12.311488 39 H 8.112088 8.151807 9.440071 10.571681 10.548406 40 H 5.868295 6.111526 7.458361 8.460831 8.292701 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711109 3.937627 4.861604 4.910515 3.989963 45 H 3.451621 4.469054 5.685072 6.099230 5.399191 46 H 3.329303 3.690778 4.799149 5.505143 5.269624 47 H 4.014970 4.757403 5.694955 6.019943 5.451363 48 H 2.668003 3.212533 3.980685 4.301788 3.906020 31 32 33 34 35 31 C 0.000000 32 H 6.463326 0.000000 33 H 3.022467 4.157390 0.000000 34 H 4.431283 4.800826 4.800495 0.000000 35 H 2.815080 7.094943 4.787340 3.515864 0.000000 36 H 7.816606 8.575199 8.517537 5.223158 5.213512 37 H 9.066366 8.095778 9.154900 5.586082 6.807159 38 H 10.965372 8.789976 10.749220 6.965618 8.935814 39 H 9.403685 7.109562 9.318911 4.984693 8.067148 40 H 7.093999 6.255739 7.432574 2.743692 5.604727 41 H 3.370408 5.086383 3.914149 3.164225 4.529066 42 H 3.392302 7.889573 4.569179 6.930105 6.067435 43 H 2.136292 7.998805 4.032690 6.554412 4.565055 44 H 2.767164 5.160371 2.733589 3.624578 2.602186 45 H 4.082678 4.580660 3.813273 2.537635 3.037220 46 H 4.264740 7.234326 6.100141 2.667270 3.062578 47 H 4.444973 8.479243 6.765071 3.926055 2.525914 48 H 3.092723 7.761651 5.618001 3.760589 2.483237 36 37 38 39 40 36 H 0.000000 37 H 2.331374 0.000000 38 H 4.731299 2.467743 0.000000 39 H 6.295963 4.959991 4.299969 0.000000 40 H 4.746446 4.296845 4.960483 2.483277 0.000000 41 H 8.201677 8.748715 10.022944 7.304972 5.428550 42 H 11.083567 12.178997 13.847422 11.549426 9.483730 43 H 9.693905 11.090163 13.060626 11.510968 9.210177 44 H 5.999244 7.018251 8.976476 8.269450 6.088630 45 H 4.751926 5.402595 7.237758 6.645295 4.581563 46 H 5.825511 6.874986 8.440054 6.318121 3.972871 47 H 5.437224 7.020249 8.906508 7.508812 5.106903 48 H 6.734233 8.116854 9.916922 8.030375 5.641465 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423688 5.905315 4.471895 0.000000 45 H 4.544715 7.154043 6.047137 1.775764 0.000000 46 H 3.528971 6.471899 6.104950 4.763976 4.384911 47 H 4.924694 6.946549 6.033058 4.946488 4.832017 48 H 3.566005 5.209455 4.607706 4.432807 4.734094 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344452 0.0740684 0.0661385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9243015752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8699545708 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000539 0.000226 -0.000341 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003204 0.000004082 -0.000029089 2 9 0.000002072 0.000000699 -0.000004424 3 9 0.000007233 -0.000000234 -0.000003873 4 8 0.000001155 0.000002750 -0.000013582 5 7 0.000003182 0.000005000 0.000003171 6 7 -0.000000702 0.000002392 -0.000004994 7 7 0.000005716 0.000003905 0.000001035 8 7 -0.000005774 0.000011754 0.000003913 9 7 0.035481167 -0.020818942 0.031759030 10 6 -0.000003238 0.000001066 -0.000000986 11 6 -0.000003960 -0.000003660 0.000004023 12 6 -0.000005918 -0.000005215 0.000002020 13 6 -0.000001367 -0.000011284 0.000001359 14 6 0.000001160 -0.000007250 -0.000001245 15 6 -0.000002368 0.000004107 -0.000003472 16 6 -0.000023315 0.000008729 -0.000000004 17 6 0.000028952 -0.000005633 -0.000004760 18 6 -0.000042277 0.000006780 -0.000007537 19 6 -0.034524854 0.020261751 -0.030904645 20 6 0.000093259 -0.000048319 0.000083964 21 6 -0.000079890 0.000050831 -0.000152923 22 6 0.000460814 -0.000214263 -0.000206661 23 6 -0.001132637 0.000663942 -0.001017622 24 6 -0.000087122 -0.000008184 0.000546440 25 6 -0.000143739 0.000079374 -0.000052015 26 6 0.000005504 0.000004633 0.000004192 27 6 -0.000001541 -0.000000157 -0.000001845 28 6 -0.000005947 0.000002378 0.000004226 29 6 0.000002078 -0.000000279 -0.000000554 30 6 -0.000000449 0.000000268 0.000000105 31 6 -0.000001662 0.000000222 0.000001323 32 1 -0.000001052 0.000001255 0.000001208 33 1 -0.000001124 0.000000407 0.000001092 34 1 -0.000004630 -0.000003423 0.000015509 35 1 0.000003345 0.000002840 0.000001454 36 1 0.000003216 -0.000001360 -0.000003833 37 1 -0.000013831 0.000006342 -0.000014375 38 1 -0.000011259 0.000002214 0.000018181 39 1 0.000014709 -0.000004052 -0.000013672 40 1 -0.000014822 0.000006433 -0.000006584 41 1 0.000000142 0.000000898 0.000001931 42 1 0.000000912 0.000000679 0.000000025 43 1 0.000000248 -0.000000087 -0.000000340 44 1 -0.000000153 -0.000000751 -0.000001149 45 1 -0.000001925 -0.000001270 -0.000001434 46 1 0.000000751 -0.000000533 0.000001035 47 1 0.000001078 0.000000763 0.000000174 48 1 0.000002064 -0.000001595 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.035481167 RMS 0.006044989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971050 RMS 0.003224541 Search for a local minimum. Step number 174 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313773 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95490 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56260 A2 1.86060 -0.00001 0.00000 -0.00001 -0.00001 1.86060 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 -0.00001 0.00000 -0.00001 -0.00001 1.91482 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15485 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09498 A53 2.08013 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09777 0.00003 0.00000 0.00003 0.00003 2.09780 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10437 0.00000 0.00000 0.00000 0.00000 -3.10437 D5 1.19054 -0.00000 0.00000 -0.00000 -0.00000 1.19054 D6 -0.92753 0.00000 0.00000 0.00000 0.00000 -0.92753 D7 -3.03102 -0.00000 0.00000 -0.00000 -0.00000 -3.03102 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04816 -0.00000 0.00000 -0.00000 -0.00000 3.04816 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03832 0.00000 0.00000 0.00000 0.00000 -3.03832 D13 0.10620 0.00000 0.00000 0.00000 0.00000 0.10620 D14 -1.58779 0.00000 0.00000 0.00000 0.00000 -1.58779 D15 2.55520 0.00000 0.00000 0.00000 0.00000 2.55521 D16 0.50295 0.00000 0.00000 0.00000 0.00000 0.50295 D17 1.42460 0.00000 0.00000 0.00000 0.00000 1.42460 D18 -0.71559 0.00000 0.00000 0.00000 0.00000 -0.71559 D19 -2.76785 0.00000 0.00000 0.00000 0.00000 -2.76785 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88149 0.00000 0.00000 0.00000 0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 0.00000 0.00000 0.00000 0.00000 -1.16128 D33 3.01140 0.00000 0.00000 0.00000 0.00000 3.01140 D34 -1.14534 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96863 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95380 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04908 0.00000 0.00000 0.00000 0.00000 -0.04908 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15166 0.00000 0.00000 0.00000 0.00000 -2.15166 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09733 -0.00000 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08691 -0.00000 0.00000 -0.00000 -0.00000 -1.08691 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10013 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33610 0.00001 0.00000 0.00001 0.00001 2.33611 D64 -0.80294 0.00001 0.00000 0.00001 0.00001 -0.80294 D65 -1.81539 0.00001 0.00000 0.00001 0.00001 -1.81539 D66 1.32875 0.00001 0.00000 0.00001 0.00001 1.32876 D67 0.27354 0.00001 0.00000 0.00001 0.00001 0.27355 D68 -2.86550 0.00001 0.00000 0.00001 0.00001 -2.86549 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14141 D71 3.09572 0.00000 0.00000 0.00000 0.00000 3.09573 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84664 0.00000 0.00000 0.00000 0.00000 2.84664 D74 -0.29442 0.00000 0.00000 0.00000 0.00000 -0.29442 D75 -0.30977 0.00000 0.00000 0.00000 0.00000 -0.30977 D76 2.83236 0.00000 0.00000 0.00000 0.00000 2.83237 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03707 0.00000 0.00000 0.00000 0.00000 -0.03707 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 0.00000 0.00000 0.00000 0.00000 -3.11078 D88 0.01952 0.00000 0.00000 0.00000 0.00000 0.01952 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03500 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09504 D107 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.971795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998021 7.962754 6.676591 2 9 0 -2.063771 10.764160 2.812019 3 9 0 2.428864 9.543823 0.019674 4 8 0 1.047214 8.399796 4.456386 5 7 0 1.088317 11.116774 5.117334 6 7 0 2.050925 10.815626 6.012689 7 7 0 2.794814 12.357114 4.528914 8 7 0 -0.522722 7.364971 6.468744 9 7 0 3.816450 4.331050 11.958586 10 6 0 3.047935 11.587467 5.618610 11 6 0 1.553033 12.026208 4.237352 12 6 0 -0.156633 10.396751 5.118866 13 6 0 -0.093855 9.162150 4.175723 14 6 0 -1.386081 8.299106 4.349933 15 6 0 -1.353774 7.072908 3.430712 16 6 0 -1.511754 7.858364 5.779733 17 6 0 -2.203070 7.296307 8.044254 18 6 0 -0.885347 7.047606 7.757212 19 6 0 3.018658 4.799356 11.244281 20 6 0 0.115873 6.480795 8.667213 21 6 0 -0.085896 6.465648 10.054500 22 6 0 0.860721 5.913350 10.902558 23 6 0 2.039203 5.369817 10.371935 24 6 0 2.256138 5.390795 8.987804 25 6 0 1.300964 5.942162 8.147359 26 6 0 0.035753 9.647538 2.741033 27 6 0 1.180643 9.352774 2.001585 28 6 0 1.317869 9.841571 0.709799 29 6 0 0.344671 10.630093 0.110793 30 6 0 -0.802653 10.931814 0.838524 31 6 0 -0.936655 10.439877 2.127557 32 1 0 3.993154 11.599952 6.143237 33 1 0 0.957291 12.408750 3.420508 34 1 0 0.910668 8.008407 5.338740 35 1 0 -2.250701 8.920820 4.100000 36 1 0 -2.741351 7.101018 8.960902 37 1 0 -0.981676 6.909722 10.478329 38 1 0 0.703469 5.906646 11.976393 39 1 0 3.171741 4.972475 8.582066 40 1 0 1.460906 5.955997 7.074524 41 1 0 1.963440 8.752968 2.449169 42 1 0 0.489213 10.996752 -0.899738 43 1 0 -1.595836 11.543460 0.421295 44 1 0 -0.966747 11.065650 4.822873 45 1 0 -0.325163 10.071986 6.147388 46 1 0 -0.460433 6.479588 3.636656 47 1 0 -2.237053 6.447658 3.586682 48 1 0 -1.328092 7.382638 2.382659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863704 0.000000 3 F 8.733006 5.428644 0.000000 4 O 4.635109 4.239385 4.785621 0.000000 5 N 5.392335 3.921030 5.500671 2.796518 0.000000 6 N 5.837079 5.213220 6.138122 3.043969 1.348690 7 N 7.581546 5.393614 5.327454 4.326630 2.190163 8 N 2.554927 5.225032 7.419552 2.754114 4.300905 9 N 9.355520 12.634144 13.100992 8.972534 10.014564 10 C 7.128215 5.889340 5.992312 3.938895 2.076760 11 C 6.570665 4.087250 4.971733 3.668064 1.348109 12 C 4.052695 3.015578 5.780487 2.424037 1.438171 13 C 4.015853 2.882134 4.876733 1.400712 2.470772 14 C 2.850407 2.983444 5.903750 2.437702 3.827637 15 C 3.745812 3.809491 5.661179 2.928717 5.016110 16 C 1.739035 4.189953 7.179660 2.931332 4.220945 17 C 1.716567 6.278670 9.534150 4.965363 5.830614 18 C 2.543350 6.297332 8.779782 4.056927 5.236643 19 C 8.189707 11.511429 12.200394 7.932545 9.009743 20 C 3.981848 7.575048 9.461077 4.720277 5.919425 21 C 4.704473 8.651169 10.793373 6.030235 6.883847 22 C 6.078548 9.876225 11.579143 6.911607 7.784358 23 C 6.764061 10.153111 11.168861 6.720010 7.844905 24 C 6.289902 9.256079 9.884575 5.572193 7.009364 25 C 4.972647 7.939708 8.961215 4.441580 6.000240 26 C 5.246990 2.379051 3.625400 2.349968 2.985524 27 C 6.422544 3.629743 2.350005 2.636669 3.581636 28 C 7.599965 4.087296 1.341356 4.023542 4.594040 29 C 7.835687 3.621490 2.352051 4.934772 5.084813 30 C 6.907820 2.348022 3.611058 4.787698 4.681687 31 C 5.574861 1.357954 4.070970 3.677107 3.673891 32 H 7.898746 6.962894 6.646254 4.665300 3.118335 33 H 6.783322 3.493101 4.683909 4.141599 2.136724 34 H 4.131559 4.777633 5.740634 0.974873 3.121302 35 H 2.848719 2.256488 6.239833 3.357785 4.123861 36 H 2.454903 7.189332 10.613387 6.027497 6.750235 37 H 4.430320 8.648695 11.311663 6.526906 7.122108 38 H 6.783547 10.734934 12.616226 7.929972 8.622078 39 H 7.116078 9.708122 9.734661 5.769001 7.355095 40 H 4.905860 7.328760 7.973728 3.605265 5.532001 41 H 6.565945 4.516080 2.597020 2.234530 3.670495 42 H 8.875061 4.510982 2.592020 5.978596 6.048015 43 H 7.342772 2.557700 4.511990 5.757630 5.425820 44 H 4.146119 2.310388 6.075924 3.361120 2.076682 45 H 3.445734 3.824467 6.738879 2.745746 2.037282 46 H 4.228515 4.648471 5.551588 2.575297 5.108281 47 H 3.524503 4.388886 6.639320 3.918372 5.933096 48 H 4.643603 3.487157 4.936510 3.313160 5.221231 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328818 6.300038 0.000000 9 N 8.973321 10.984601 7.627021 0.000000 10 C 1.321009 1.357890 5.594801 9.666514 0.000000 11 C 2.205726 1.317773 5.569112 11.133551 2.082090 12 C 2.418199 3.591949 3.338845 9.967943 3.454967 13 C 3.272385 4.321682 2.944779 9.960068 4.223141 14 C 4.572815 5.829180 2.471307 10.035108 5.664217 15 C 5.680362 6.807324 3.163161 10.342806 6.674067 16 C 4.635984 6.352151 1.302442 8.888752 5.892616 17 C 5.882969 7.933991 2.304456 7.768485 7.202142 18 C 5.085571 7.221936 1.375633 6.865720 6.376101 19 C 8.031287 10.112664 6.475299 1.168766 8.816319 20 C 5.438904 7.670291 2.454146 5.398964 6.630917 21 C 6.310669 8.575544 3.722532 4.838425 7.465323 22 C 7.025647 9.267478 4.866191 3.514997 8.056030 23 C 6.975672 9.139703 5.077302 2.599058 7.891186 24 C 6.190494 8.288635 4.238526 3.518974 7.097687 25 C 5.373072 7.515074 2.857965 4.842396 6.427748 26 C 4.016102 4.260367 4.406568 11.292564 4.595325 27 C 4.357325 4.244879 5.177676 11.458929 4.643651 28 C 5.441213 4.805722 6.533511 12.772782 5.489782 29 C 6.146389 5.339063 7.199787 13.860065 6.209689 30 C 5.910024 5.347170 6.670840 13.731787 6.173016 31 C 4.915392 4.833857 5.335944 12.512350 5.420459 32 H 2.098681 2.148337 6.199528 9.310555 1.081124 33 H 3.233185 2.146560 6.076339 12.096397 3.142761 34 H 3.104009 4.808022 1.935337 8.111035 4.178027 35 H 5.074707 6.119583 3.319266 10.937718 6.123130 36 H 6.742120 8.827128 3.347064 7.724220 8.050775 37 H 6.662934 8.906823 4.061362 5.644707 7.857221 38 H 7.840886 10.072100 5.827903 3.489050 8.842491 39 H 6.480767 8.432260 4.882542 3.496851 7.249518 40 H 5.009153 7.016676 2.507381 5.660663 6.029245 41 H 4.118360 4.243394 4.925903 10.649696 4.388151 42 H 7.088963 6.052821 8.276978 14.860639 7.027436 43 H 6.715080 6.067320 7.428525 14.643114 6.969837 44 H 3.253386 3.987936 4.074442 10.915686 4.125913 45 H 2.493379 4.192317 2.733172 9.158675 3.735516 46 H 5.545600 6.777763 2.967912 9.600128 6.505937 47 H 6.584179 7.818513 3.476589 10.545790 7.647056 48 H 6.031606 6.808096 4.164735 11.290565 6.877614 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304370 1.554895 0.000000 14 C 4.747879 2.550082 1.563663 0.000000 15 C 5.799602 3.915475 2.550955 1.532831 0.000000 16 C 5.398405 2.952373 2.506620 1.501458 2.481894 17 C 7.139522 4.728483 4.784944 3.914216 4.696380 18 C 6.566703 4.325352 4.233771 3.664223 4.351857 19 C 10.172143 8.884481 8.870525 8.898427 9.237914 20 C 7.241595 5.291478 5.235182 4.919453 5.470959 21 C 8.212498 6.310234 6.467704 6.131405 6.771325 22 C 9.070352 7.388300 7.531017 7.326448 7.878898 23 C 9.065154 7.595163 7.571312 7.521822 7.911598 24 C 8.190840 6.771244 6.549940 6.575247 6.836830 25 C 7.236526 5.580297 5.299786 5.214963 5.529284 26 C 3.193615 2.500484 1.520111 2.535437 3.005855 27 C 3.504937 3.549033 2.527362 3.634973 3.696412 28 C 4.155909 4.682120 3.803578 4.789689 4.712381 29 C 4.520815 5.038507 4.344056 5.138026 5.153654 30 C 4.277732 4.361761 3.843306 4.427362 4.681275 31 C 3.628530 3.091638 2.556929 3.118307 3.634375 32 H 3.125425 4.440468 5.149526 6.561073 7.512759 33 H 1.080963 2.858914 3.495092 4.821245 5.814838 34 H 4.215260 2.625198 1.921665 2.517399 3.105386 35 H 4.912300 2.757097 2.171627 1.093876 2.160372 36 H 8.062950 5.683650 5.844266 4.953101 5.701681 37 H 8.458899 6.447008 6.751629 6.296917 7.059319 38 H 9.902704 8.241753 8.490258 8.261536 8.866853 39 H 8.441084 7.245315 6.901691 7.053450 7.171369 40 H 6.701156 5.114814 4.593446 4.584636 4.737856 41 H 3.752351 3.784708 2.716778 3.877909 3.845768 42 H 5.346138 6.082821 5.428263 6.192985 6.127475 43 H 4.970987 5.045138 4.692794 5.099415 5.394537 44 H 2.759492 1.091478 2.191816 2.837830 4.246162 45 H 3.315847 1.091665 2.183750 2.738520 4.175265 46 H 5.931263 4.199215 2.760637 2.162460 1.092016 47 H 6.775570 4.719224 3.508381 2.175905 1.093365 48 H 5.770919 4.236038 2.811598 2.171046 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227136 1.371364 0.000000 19 C 7.729388 6.613726 5.696976 0.000000 20 C 3.589485 2.535869 1.466907 4.230210 0.000000 21 C 4.716604 3.035376 2.501066 3.718919 1.401965 22 C 5.971184 4.412401 3.772067 2.452437 2.423543 23 C 6.315891 5.208295 4.266702 1.430295 2.799920 24 C 5.529704 4.940222 3.758764 2.454164 2.423142 25 C 4.145945 3.758003 2.480761 3.721210 1.401718 26 C 3.850925 6.218100 5.724520 10.232684 6.719694 27 C 4.874081 7.224432 6.535240 10.466104 7.335707 28 C 6.135479 8.524647 7.894709 11.802200 8.721241 29 C 6.577665 8.974682 8.533163 12.849212 9.512168 30 C 5.862122 8.191497 7.934869 12.668434 9.052272 31 C 4.509251 6.818588 6.572910 11.426926 7.716816 32 H 6.666005 7.780000 6.865023 8.556774 6.899965 33 H 5.689301 7.583138 7.137520 11.106914 7.960939 34 H 2.466803 4.185960 3.161932 7.043937 3.747537 35 H 2.120463 4.265965 4.329933 9.787408 5.693314 36 H 3.493611 1.080800 2.212798 6.609778 2.938479 37 H 4.822624 2.750631 2.726311 4.587264 2.160725 38 H 6.864037 5.083389 4.650550 2.668741 3.409632 39 H 6.173859 5.880308 4.631038 2.672226 3.408902 40 H 3.759280 4.020140 2.676299 4.599052 2.149695 41 H 4.895911 7.126475 6.260924 9.700439 6.873161 42 H 7.646482 10.046724 9.613945 13.866614 10.585830 43 H 6.503835 8.747374 8.633260 13.561472 9.826275 44 H 3.391062 5.110160 4.976108 9.817554 6.080453 45 H 2.538363 3.850847 3.471630 8.059782 4.409159 46 H 2.756642 4.809442 4.181169 8.532479 5.063460 47 H 2.706589 4.537765 4.424970 9.432826 5.599031 48 H 3.435136 5.729459 5.403155 10.202740 6.511065 21 22 23 24 25 21 C 0.000000 22 C 1.385756 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788955 2.426218 1.401185 0.000000 25 C 2.415492 2.790298 2.412740 1.386619 0.000000 26 C 7.976592 9.013058 8.974596 7.878586 6.675248 27 C 8.648067 9.547738 9.309341 8.103162 7.029743 28 C 10.034483 10.933080 10.671166 9.445376 8.397796 29 C 10.789129 11.788815 11.654741 10.483572 9.352945 30 C 10.266187 11.368226 11.397275 10.318424 9.096203 31 C 8.908126 10.035968 10.125760 9.096711 7.840561 32 H 7.635292 8.049888 7.779099 7.047156 6.578371 33 H 8.967639 9.908614 9.951857 9.051712 8.017356 34 H 5.060794 5.945404 5.793859 4.688055 3.508567 35 H 6.794875 8.062296 8.387495 7.527504 6.153685 36 H 2.941274 4.260927 5.276530 5.282091 4.283119 37 H 1.085935 2.137090 3.392394 3.874563 3.402945 38 H 2.151570 1.085309 2.155610 3.407132 3.875533 39 H 3.874252 3.407454 2.155030 1.085331 2.151527 40 H 3.395968 3.875034 3.398670 2.147671 1.084781 41 H 8.201992 8.985500 8.615200 7.358236 6.388183 42 H 11.868318 12.855861 12.693127 11.502707 10.395085 43 H 10.993759 12.148649 12.261428 11.228449 9.972866 44 H 7.021811 8.176087 8.501196 7.741939 6.514971 45 H 5.322447 6.427458 6.748883 6.053481 4.868225 46 H 6.428778 7.406713 7.269371 6.099181 4.872144 47 H 6.816191 7.962645 8.092451 7.104776 5.794209 48 H 7.825667 8.918429 8.900486 7.774450 6.497589 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572067 5.487559 6.306449 7.116350 7.182350 33 H 2.989182 3.376717 3.750783 3.806985 3.456209 34 H 3.193792 3.607882 4.995337 5.875799 5.633269 35 H 2.757315 4.045251 5.007588 5.056812 4.096116 36 H 7.272128 8.299671 9.595239 10.015106 9.187305 37 H 8.270220 9.082913 10.455038 11.094420 10.446775 38 H 9.986591 10.564104 11.949781 12.776234 12.311492 39 H 8.112231 8.151946 9.440207 10.571822 10.548553 40 H 5.868363 6.111575 7.458409 8.460892 8.292777 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711108 3.937626 4.861607 4.910522 3.989972 45 H 3.451618 4.469049 5.685070 6.099233 5.399198 46 H 3.329302 3.690771 4.799144 5.505143 5.269628 47 H 4.014973 4.757403 5.694960 6.019956 5.451379 48 H 2.668010 3.212539 3.980694 4.301799 3.906033 31 32 33 34 35 31 C 0.000000 32 H 6.463318 0.000000 33 H 3.022452 4.157388 0.000000 34 H 4.431291 4.800846 4.800501 0.000000 35 H 2.815099 7.094948 4.787336 3.515854 0.000000 36 H 7.816618 8.575150 8.517509 5.223089 5.213520 37 H 9.066389 8.095690 9.154875 5.586005 6.807204 38 H 10.965389 8.789850 10.749184 6.965542 8.935879 39 H 9.403833 7.109574 9.318994 4.984826 8.067293 40 H 7.094079 6.255701 7.432596 2.743738 5.604819 41 H 3.370407 5.086374 3.914151 3.164225 4.529062 42 H 3.392303 7.889547 4.569175 6.930110 6.067454 43 H 2.136292 7.998789 4.032674 6.554420 4.565080 44 H 2.767170 5.160374 2.733582 3.624575 2.602187 45 H 4.082684 4.580672 3.813271 2.537626 3.037215 46 H 4.264746 7.234328 6.100134 2.667263 3.062575 47 H 4.444985 8.479244 6.765063 3.926040 2.525908 48 H 3.092735 7.761658 5.617999 3.760591 2.483238 36 37 38 39 40 36 H 0.000000 37 H 2.331445 0.000000 38 H 4.731437 2.467807 0.000000 39 H 6.295940 4.959799 4.299593 0.000000 40 H 4.746416 4.296707 4.960289 2.483335 0.000000 41 H 8.201626 8.748638 10.022828 7.305104 5.428581 42 H 11.083570 12.178987 13.847376 11.549566 9.483789 43 H 9.693936 11.090205 13.060657 11.511117 9.210259 44 H 5.999234 7.018272 8.976513 8.269546 6.088677 45 H 4.751892 5.402589 7.237779 6.645374 4.581592 46 H 5.825492 6.874968 8.440032 6.318318 3.972987 47 H 5.437227 7.020275 8.906549 7.508999 5.107022 48 H 6.734233 8.116866 9.916931 8.030567 5.641578 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423683 5.905323 4.471906 0.000000 45 H 4.544704 7.154046 6.047147 1.775764 0.000000 46 H 3.528958 6.471899 6.104956 4.763972 4.384905 47 H 4.924686 6.946564 6.033079 4.946483 4.832006 48 H 3.566007 5.209467 4.607720 4.432809 4.734093 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342986 0.0740144 0.0660858 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0380470035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9836809483 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000241 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245593 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001968 -0.000011672 0.000004013 2 9 -0.000000786 -0.000001187 0.000000540 3 9 -0.000000636 0.000001432 0.000001854 4 8 -0.000003422 -0.000007567 0.000000619 5 7 -0.000003868 0.000002481 0.000002148 6 7 0.000000446 -0.000002386 -0.000000091 7 7 -0.000002801 -0.000000184 0.000000728 8 7 0.000002052 -0.000001072 -0.000000464 9 7 -0.009856793 0.005785064 -0.008823003 10 6 -0.000000365 0.000000594 0.000001343 11 6 -0.000000224 0.000001942 -0.000000178 12 6 0.000000348 -0.000001324 0.000000170 13 6 0.000003247 -0.000001887 -0.000000988 14 6 -0.000000413 -0.000003681 -0.000003829 15 6 -0.000004220 -0.000001528 -0.000000318 16 6 0.000008529 0.000000252 0.000000514 17 6 -0.000006389 0.000006693 0.000002359 18 6 0.000011021 -0.000006149 0.000000332 19 6 0.009590413 -0.005628700 0.008586910 20 6 -0.000025673 0.000014905 -0.000023256 21 6 0.000018437 -0.000021370 0.000041322 22 6 -0.000128505 0.000060074 0.000057414 23 6 0.000314311 -0.000184575 0.000282985 24 6 0.000024240 0.000002488 -0.000151481 25 6 0.000043682 -0.000014302 0.000015254 26 6 0.000002250 0.000004095 0.000000954 27 6 -0.000000225 -0.000002098 -0.000000249 28 6 0.000002749 0.000000360 -0.000000654 29 6 0.000000170 0.000000321 0.000000239 30 6 0.000000607 -0.000000200 -0.000000218 31 6 0.000000961 0.000000007 -0.000000497 32 1 -0.000001287 0.000001225 0.000001290 33 1 -0.000000964 0.000001048 0.000000858 34 1 0.000004440 0.000007308 -0.000001082 35 1 0.000002805 0.000004262 0.000001602 36 1 -0.000001429 0.000000034 0.000000150 37 1 0.000002276 -0.000004185 0.000003544 38 1 0.000001834 -0.000001466 -0.000005228 39 1 -0.000003554 0.000002228 0.000004360 40 1 0.000004308 -0.000002587 0.000001943 41 1 0.000001162 0.000001282 0.000000262 42 1 0.000000903 0.000000621 0.000000340 43 1 0.000000430 -0.000000142 -0.000000190 44 1 -0.000000867 -0.000001138 -0.000001563 45 1 -0.000000737 0.000001720 0.000000788 46 1 0.000000909 -0.000000394 -0.000000183 47 1 0.000000807 -0.000000682 -0.000001740 48 1 0.000001786 0.000000041 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856793 RMS 0.001679387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438323 RMS 0.000895826 Search for a local minimum. Step number 175 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313836 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59956 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95490 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56260 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91482 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15485 0.00000 0.00000 0.00001 0.00001 2.15486 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07669 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09234 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09780 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10437 -0.00000 0.00000 -0.00000 -0.00000 -3.10437 D5 1.19054 -0.00000 0.00000 -0.00001 -0.00001 1.19053 D6 -0.92753 -0.00000 0.00000 -0.00002 -0.00002 -0.92754 D7 -3.03102 -0.00000 0.00000 -0.00001 -0.00001 -3.03103 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04816 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03832 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10620 0.00000 0.00000 0.00000 0.00000 0.10621 D14 -1.58779 0.00000 0.00000 0.00001 0.00001 -1.58778 D15 2.55521 0.00000 0.00000 0.00001 0.00001 2.55521 D16 0.50295 0.00000 0.00000 0.00001 0.00001 0.50295 D17 1.42460 0.00000 0.00000 0.00000 0.00000 1.42460 D18 -0.71559 0.00000 0.00000 0.00000 0.00000 -0.71559 D19 -2.76785 0.00000 0.00000 0.00000 0.00000 -2.76785 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88149 -0.00000 0.00000 -0.00000 -0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 -0.00000 0.00000 -0.00000 -0.00000 -1.16128 D33 3.01140 -0.00000 0.00000 -0.00000 -0.00000 3.01140 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14534 D35 0.96863 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17264 -0.00000 0.00000 -0.00000 -0.00000 -1.17264 D37 0.95380 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04597 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04908 0.00000 0.00000 0.00000 0.00000 -0.04908 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15166 0.00000 0.00000 0.00000 0.00000 -2.15165 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09733 0.00000 0.00000 0.00001 0.00001 3.09734 D56 -1.08691 0.00000 0.00000 0.00001 0.00001 -1.08690 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07734 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 0.00000 0.00000 0.00000 0.00000 -1.10013 D62 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33611 0.00001 0.00000 0.00002 0.00002 2.33613 D64 -0.80294 0.00000 0.00000 0.00002 0.00002 -0.80292 D65 -1.81539 0.00001 0.00000 0.00003 0.00003 -1.81536 D66 1.32876 0.00001 0.00000 0.00002 0.00002 1.32878 D67 0.27355 0.00001 0.00000 0.00002 0.00002 0.27357 D68 -2.86549 0.00000 0.00000 0.00002 0.00002 -2.86548 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D71 3.09573 0.00000 0.00000 0.00000 0.00000 3.09573 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84664 0.00001 0.00000 0.00003 0.00003 2.84667 D74 -0.29442 0.00001 0.00000 0.00003 0.00003 -0.29439 D75 -0.30977 0.00001 0.00000 0.00003 0.00003 -0.30974 D76 2.83237 0.00001 0.00000 0.00003 0.00003 2.83239 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03707 0.00000 0.00000 0.00000 0.00000 -0.03707 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01363 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01023 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 -0.00000 0.00000 -0.00000 -0.00000 -3.11079 D88 0.01952 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09504 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 -0.00000 0.00000 -0.00000 -0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033028 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997480 7.962270 6.677197 2 9 0 -2.063690 10.763784 2.812627 3 9 0 2.428748 9.543751 0.019838 4 8 0 1.047591 8.399611 4.456678 5 7 0 1.088581 11.116582 5.117644 6 7 0 2.051286 10.815474 6.012910 7 7 0 2.794952 12.357024 4.529088 8 7 0 -0.522145 7.364672 6.469179 9 7 0 3.798972 4.341895 11.942087 10 6 0 3.048217 11.587377 5.618751 11 6 0 1.553166 12.026055 4.237632 12 6 0 -0.156322 10.396486 5.119280 13 6 0 -0.093552 9.161896 4.176122 14 6 0 -1.385714 8.298771 4.350436 15 6 0 -1.353413 7.072581 3.431202 16 6 0 -1.511250 7.858001 5.780241 17 6 0 -2.202412 7.295870 8.044798 18 6 0 -0.884683 7.047269 7.757659 19 6 0 3.019174 4.799557 11.243999 20 6 0 0.116610 6.480531 8.667574 21 6 0 -0.085150 6.465345 10.054936 22 6 0 0.861453 5.913155 10.902956 23 6 0 2.040114 5.369676 10.372154 24 6 0 2.257035 5.390708 8.987817 25 6 0 1.301765 5.942009 8.147560 26 6 0 0.035897 9.647299 2.741424 27 6 0 1.180734 9.352610 2.001864 28 6 0 1.317805 9.841425 0.710069 29 6 0 0.344499 10.629891 0.111163 30 6 0 -0.802774 10.931536 0.839007 31 6 0 -0.936620 10.439580 2.128048 32 1 0 3.993482 11.599908 6.143294 33 1 0 0.957330 12.408576 3.420846 34 1 0 0.911159 8.008218 5.339038 35 1 0 -2.250391 8.920439 4.100581 36 1 0 -2.740626 7.100532 8.961478 37 1 0 -0.980958 6.909330 10.478788 38 1 0 0.704241 5.906408 11.976787 39 1 0 3.172641 4.972492 8.582006 40 1 0 1.461614 5.955911 7.074714 41 1 0 1.963612 8.752849 2.449368 42 1 0 0.488920 10.996567 -0.899379 43 1 0 -1.596035 11.543135 0.421859 44 1 0 -0.966504 11.065337 4.823365 45 1 0 -0.324740 10.071704 6.147816 46 1 0 -0.460021 6.479310 3.637068 47 1 0 -2.236644 6.447278 3.587237 48 1 0 -1.327834 7.382324 2.383153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863676 0.000000 3 F 8.733010 5.428642 0.000000 4 O 4.635145 4.239374 4.785625 0.000000 5 N 5.392381 3.921018 5.500680 2.796514 0.000000 6 N 5.837130 5.213206 6.138133 3.043955 1.348692 7 N 7.581589 5.393612 5.327471 4.326619 2.190159 8 N 2.554932 5.225008 7.419580 2.754148 4.300920 9 N 9.328341 12.607875 13.079635 8.947989 9.990777 10 C 7.128264 5.889332 5.992327 3.938879 2.076759 11 C 6.570707 4.087250 4.971747 3.668063 1.348110 12 C 4.052738 3.015562 5.780489 2.424037 1.438167 13 C 4.015878 2.882119 4.876731 1.400713 2.470769 14 C 2.850410 2.983421 5.903743 2.437710 3.827637 15 C 3.745795 3.809477 5.661169 2.928724 5.016110 16 C 1.739046 4.189929 7.179665 2.931352 4.220960 17 C 1.716553 6.278638 9.534181 4.965417 5.830669 18 C 2.543332 6.297292 8.779814 4.056968 5.236674 19 C 8.188929 11.510671 12.199909 7.931914 9.009119 20 C 3.981797 7.574983 9.461112 4.720300 5.919434 21 C 4.704421 8.651141 10.793492 6.030338 6.883931 22 C 6.078427 9.876158 11.579288 6.911701 7.784412 23 C 6.763993 10.153032 11.168903 6.720005 7.844885 24 C 6.289819 9.255895 9.884428 5.572026 7.009220 25 C 4.972618 7.939604 8.961167 4.441511 6.000170 26 C 5.247000 2.379049 3.625395 2.349968 2.985525 27 C 6.422558 3.629743 2.350001 2.636673 3.581644 28 C 7.599968 4.087298 1.341352 4.023546 4.594049 29 C 7.835676 3.621492 2.352049 4.934773 5.084818 30 C 6.907802 2.348026 3.611055 4.787696 4.681688 31 C 5.574851 1.357956 4.070966 3.677103 3.673888 32 H 7.898798 6.962886 6.646269 4.665282 3.118335 33 H 6.783360 3.493112 4.683924 4.141606 2.136726 34 H 4.131614 4.777617 5.740630 0.974865 3.121285 35 H 2.848715 2.256459 6.239818 3.357790 4.123857 36 H 2.454895 7.189300 10.613420 6.027555 6.750299 37 H 4.430253 8.648650 11.311760 6.527002 7.122206 38 H 6.783433 10.734867 12.616371 7.930068 8.622150 39 H 7.116000 9.707933 9.734501 5.768822 7.354927 40 H 4.905814 7.328628 7.973658 3.605162 5.531889 41 H 6.565972 4.516080 2.597016 2.234539 3.670506 42 H 8.875045 4.510986 2.592019 5.978598 6.048021 43 H 7.342744 2.557706 4.511988 5.757627 5.425818 44 H 4.146152 2.310372 6.075922 3.361121 2.076680 45 H 3.445794 3.824449 6.738883 2.745749 2.037277 46 H 4.228504 4.648460 5.551590 2.575308 5.108284 47 H 3.524474 4.388868 6.639305 3.918383 5.933099 48 H 4.643583 3.487148 4.936490 3.313159 5.221224 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328829 6.300052 0.000000 9 N 8.950797 10.963708 7.600128 0.000000 10 C 1.321009 1.357891 5.594814 9.645994 0.000000 11 C 2.205730 1.317771 5.569130 11.110742 2.082092 12 C 2.418193 3.591943 3.338854 9.942490 3.454962 13 C 3.272376 4.321676 2.944795 9.934504 4.223132 14 C 4.572809 5.829177 2.471308 10.008546 5.664212 15 C 5.680355 6.807321 3.163167 10.316921 6.674061 16 C 4.635994 6.352162 1.302436 8.861704 5.892627 17 C 5.883037 7.934050 2.304475 7.741540 7.202210 18 C 5.085610 7.221972 1.375630 6.838502 6.376143 19 C 8.030713 10.112152 6.474539 1.142307 8.815824 20 C 5.438928 7.670316 2.454109 5.371778 6.630951 21 C 6.310781 8.575655 3.722554 4.812149 7.465449 22 C 7.025737 9.267581 4.866171 3.489652 8.056149 23 C 6.975661 9.139706 5.077242 2.571887 7.891192 24 C 6.190354 8.288497 4.238385 3.493607 7.097554 25 C 5.373004 7.515009 2.857897 4.816103 6.427686 26 C 4.016099 4.260368 4.406581 11.267664 4.595322 27 C 4.357329 4.244887 5.177702 11.435491 4.643656 28 C 5.441221 4.805737 6.533534 12.749872 5.489794 29 C 6.146396 5.339079 7.199798 13.836294 6.209702 30 C 5.910026 5.347181 6.670840 13.706853 6.173023 31 C 4.915387 4.833861 5.335941 12.486911 5.420458 32 H 2.098681 2.148339 6.199541 9.292071 1.081124 33 H 3.233189 2.146558 6.076360 12.073020 3.142764 34 H 3.103978 4.807994 1.935389 8.085892 4.177993 35 H 5.074700 6.119577 3.319262 10.910869 6.123123 36 H 6.742200 8.827197 3.347086 7.698081 8.050857 37 H 6.663072 8.906952 4.061380 5.619670 7.857374 38 H 7.841000 10.072226 5.827889 3.467891 8.842637 39 H 6.480596 8.432088 4.882418 3.475642 7.249349 40 H 5.009041 7.016569 2.507305 5.635567 6.029140 41 H 4.118367 4.243400 4.925942 10.627172 4.388155 42 H 7.088972 6.052840 8.276990 14.837262 7.027452 43 H 6.715080 6.067331 7.428518 14.617784 6.969844 44 H 3.253384 3.987933 4.074442 10.889933 4.125912 45 H 2.493370 4.192308 2.733179 9.132869 3.735506 46 H 5.545594 6.777763 2.967925 9.575015 6.505932 47 H 6.584175 7.818512 3.476594 10.519734 7.647053 48 H 6.031592 6.808086 4.164740 11.265060 6.877600 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304371 1.554896 0.000000 14 C 4.747882 2.550085 1.563667 0.000000 15 C 5.799606 3.915479 2.550959 1.532832 0.000000 16 C 5.398422 2.952389 2.506633 1.501459 2.481890 17 C 7.139575 4.728526 4.784976 3.914220 4.696373 18 C 6.566735 4.325367 4.233786 3.664213 4.351847 19 C 10.171560 8.883781 8.869834 8.897682 9.237204 20 C 7.241610 5.291463 5.235172 4.919415 5.470930 21 C 8.212588 6.310280 6.467760 6.131414 6.771342 22 C 9.070422 7.388303 7.531045 7.326420 7.878895 23 C 9.065145 7.595119 7.571280 7.521767 7.911556 24 C 8.190697 6.771091 6.549773 6.575086 6.836666 25 C 7.236460 5.580220 5.299707 5.214884 5.529212 26 C 3.193622 2.500486 1.520109 2.535435 3.005853 27 C 3.504949 3.549039 2.527365 3.634972 3.696409 28 C 4.155924 4.682124 3.803578 4.789683 4.712373 29 C 4.520828 5.038505 4.344052 5.138015 5.153642 30 C 4.277741 4.361756 3.843300 4.427348 4.681262 31 C 3.628536 3.091632 2.556921 3.118294 3.634365 32 H 3.125427 4.440462 5.149516 6.561067 7.512750 33 H 1.080963 2.858917 3.495100 4.821254 5.814850 34 H 4.215244 2.625191 1.921663 2.517415 3.105405 35 H 4.912298 2.757098 2.171627 1.093876 2.160375 36 H 8.063011 5.683698 5.844301 4.953107 5.701674 37 H 8.459000 6.447061 6.751677 6.296909 7.059308 38 H 9.902791 8.241769 8.490291 8.261509 8.866843 39 H 8.440915 7.245148 6.901517 7.053291 7.171214 40 H 6.701049 5.114698 4.593333 4.584534 4.737774 41 H 3.752363 3.784718 2.716785 3.877916 3.845771 42 H 5.346152 6.082819 5.428259 6.192973 6.127462 43 H 4.970995 5.045131 4.692787 5.099397 5.394522 44 H 2.759493 1.091478 2.191816 2.837831 4.246164 45 H 3.315844 1.091665 2.183753 2.738528 4.175272 46 H 5.931272 4.199221 2.760642 2.162461 1.092016 47 H 6.775575 4.719230 3.508387 2.175908 1.093365 48 H 5.770917 4.236036 2.811595 2.171043 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227118 1.371372 0.000000 19 C 7.728614 6.612974 5.696216 0.000000 20 C 3.589435 2.535841 1.466875 4.229482 0.000000 21 C 4.716595 3.035330 2.501074 3.718272 1.402038 22 C 5.971126 4.412282 3.772015 2.451973 2.423559 23 C 6.315822 5.208247 4.266654 1.429583 2.799904 24 C 5.529562 4.940202 3.758707 2.453706 2.423157 25 C 4.145875 3.758025 2.480761 3.720568 1.401789 26 C 3.850930 6.218121 5.724530 10.232025 6.719687 27 C 4.874091 7.224466 6.535267 10.465525 7.335726 28 C 6.135484 8.524671 7.894731 11.801643 8.721259 29 C 6.577661 8.974687 8.533169 12.848608 9.512165 30 C 5.862111 8.191488 7.934859 12.667767 9.052246 31 C 4.509242 6.818583 6.572898 11.426230 7.716784 32 H 6.666015 7.780075 6.865070 8.556357 6.900011 33 H 5.689320 7.583183 7.137547 11.106309 7.960947 34 H 2.466838 4.186036 3.161993 7.043281 3.747571 35 H 2.120462 4.265955 4.329912 9.786644 5.693265 36 H 3.493622 1.080802 2.212813 6.609061 2.938465 37 H 4.822606 2.750576 2.726323 4.586692 2.160791 38 H 6.863985 5.083284 4.650514 2.668522 3.409666 39 H 6.173725 5.880295 4.630996 2.672016 3.408934 40 H 3.759192 4.020154 2.676301 4.598488 2.149759 41 H 4.895931 7.126527 6.260970 9.699911 6.873204 42 H 7.646476 10.046727 9.613950 13.866028 10.585829 43 H 6.503819 8.747351 8.633238 13.560779 9.826236 44 H 3.391071 5.110184 4.976107 9.816831 6.080421 45 H 2.538385 3.850902 3.471648 8.059056 4.409137 46 H 2.756639 4.809447 4.181170 8.531809 5.063447 47 H 2.706584 4.537745 4.424953 9.432105 5.598993 48 H 3.435130 5.729449 5.403144 10.202047 6.511036 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789160 2.426594 1.401387 0.000000 25 C 2.415677 2.790504 2.412787 1.386545 0.000000 26 C 7.976650 9.013101 8.974575 7.878417 6.675171 27 C 8.648163 9.547838 9.309352 8.103001 7.029681 28 C 10.034577 10.933183 10.671183 9.445218 8.397736 29 C 10.789192 11.788877 11.654737 10.483407 9.352875 30 C 10.266216 11.368239 11.397245 10.318251 9.096120 31 C 8.908148 10.035965 10.125717 9.096536 7.840474 32 H 7.635439 8.050041 7.779119 7.047037 6.578317 33 H 8.967715 9.908666 9.951845 9.051567 8.017291 34 H 5.060907 5.945498 5.793850 4.687892 3.508502 35 H 6.794858 8.062234 8.387430 7.527348 6.153608 36 H 2.941202 4.260771 5.276490 5.282122 4.283172 37 H 1.085930 2.136998 3.392459 3.874765 3.403109 38 H 2.151525 1.085299 2.155803 3.407500 3.875730 39 H 3.874446 3.407822 2.155227 1.085321 2.151484 40 H 3.396134 3.875237 3.398742 2.147584 1.084778 41 H 8.202120 8.985642 8.615234 7.358085 6.388134 42 H 11.868384 12.855931 12.693130 11.502544 10.395016 43 H 10.993766 12.148634 12.261384 11.228274 9.972778 44 H 7.021827 8.176052 8.501139 7.741788 6.514891 45 H 5.322482 6.427436 6.748825 6.053337 4.868149 46 H 6.428822 7.406750 7.269343 6.099014 4.872075 47 H 6.816185 7.962614 8.092402 7.104629 5.794150 48 H 7.825687 8.918435 8.900447 7.774279 6.497514 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572063 5.487562 6.306461 7.116362 7.182357 33 H 2.989197 3.376736 3.750802 3.807004 3.456227 34 H 3.193786 3.607878 4.995334 5.875793 5.633261 35 H 2.757308 4.045245 5.007575 5.056791 4.096093 36 H 7.272151 8.299707 9.595264 10.015111 9.187295 37 H 8.270264 9.082993 10.455111 11.094460 10.446782 38 H 9.986635 10.564205 11.949884 12.776296 12.311504 39 H 8.112052 8.151772 9.440037 10.571647 10.548372 40 H 5.868255 6.111485 7.458324 8.460796 8.292667 41 H 2.145093 1.082991 2.151098 3.407641 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937630 4.861607 4.910518 3.989964 45 H 3.451621 4.469056 5.685074 6.099232 5.399192 46 H 3.329305 3.690776 4.799146 5.505142 5.269624 47 H 4.014969 4.757398 5.694948 6.019937 5.451359 48 H 2.668001 3.212526 3.980677 4.301782 3.906018 31 32 33 34 35 31 C 0.000000 32 H 6.463317 0.000000 33 H 3.022468 4.157390 0.000000 34 H 4.431282 4.800810 4.800494 0.000000 35 H 2.815079 7.094941 4.787339 3.515867 0.000000 36 H 7.816613 8.575241 8.517559 5.223169 5.213512 37 H 9.066393 8.095868 9.154956 5.586116 6.807168 38 H 10.965388 8.790034 10.749250 6.965639 8.935818 39 H 9.403651 7.109413 9.318826 4.984654 8.067139 40 H 7.093963 6.255606 7.432492 2.743635 5.604718 41 H 3.370408 5.086375 3.914168 3.164226 4.529064 42 H 3.392302 7.889563 4.569192 6.930105 6.067432 43 H 2.136292 7.998796 4.032689 6.554411 4.565054 44 H 2.767164 5.160373 2.733586 3.624570 2.602185 45 H 4.082678 4.580662 3.813271 2.537625 3.037221 46 H 4.264743 7.234320 6.100150 2.667283 3.062578 47 H 4.444971 8.479239 6.765074 3.926067 2.525913 48 H 3.092724 7.761642 5.618005 3.760597 2.483238 36 37 38 39 40 36 H 0.000000 37 H 2.331356 0.000000 38 H 4.731293 2.467742 0.000000 39 H 6.295974 4.959990 4.299969 0.000000 40 H 4.746457 4.296846 4.960482 2.483275 0.000000 41 H 8.201682 8.748751 10.022971 7.304937 5.428507 42 H 11.083571 12.179028 13.847444 11.549393 9.483696 43 H 9.693910 11.090189 13.060640 11.510935 9.210144 44 H 5.999264 7.018291 8.976491 8.269381 6.088559 45 H 4.751954 5.402643 7.237776 6.645218 4.581479 46 H 5.825497 6.874985 8.440061 6.318160 3.972913 47 H 5.437205 7.020235 8.906508 7.508866 5.106960 48 H 6.734222 8.116856 9.916928 8.030401 5.641491 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423691 5.905318 4.471896 0.000000 45 H 4.544717 7.154045 6.047138 1.775764 0.000000 46 H 3.528968 6.471897 6.104951 4.763976 4.384912 47 H 4.924688 6.946542 6.033055 4.946486 4.832018 48 H 3.565998 5.209449 4.607706 4.432806 4.734094 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344451 0.0740687 0.0661385 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9246102973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8702632995 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000539 0.000226 -0.000341 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003179 0.000004167 -0.000029062 2 9 0.000002079 0.000000710 -0.000004419 3 9 0.000007234 -0.000000232 -0.000003872 4 8 0.000001186 0.000002821 -0.000013544 5 7 0.000003246 0.000004886 0.000003099 6 7 -0.000000722 0.000002425 -0.000004962 7 7 0.000005714 0.000003911 0.000001041 8 7 -0.000005773 0.000011749 0.000003912 9 7 0.035481360 -0.020818464 0.031759153 10 6 -0.000003240 0.000001072 -0.000000982 11 6 -0.000003977 -0.000003626 0.000004049 12 6 -0.000005905 -0.000005148 0.000002028 13 6 -0.000001374 -0.000011211 0.000001376 14 6 0.000001168 -0.000007182 -0.000001202 15 6 -0.000002324 0.000004117 -0.000003481 16 6 -0.000023332 0.000008662 -0.000000027 17 6 0.000028927 -0.000005719 -0.000004787 18 6 -0.000042271 0.000006828 -0.000007518 19 6 -0.034525043 0.020261279 -0.030904764 20 6 0.000093258 -0.000048337 0.000083959 21 6 -0.000079857 0.000050903 -0.000152915 22 6 0.000460822 -0.000214254 -0.000206659 23 6 -0.001132644 0.000663933 -0.001017628 24 6 -0.000087131 -0.000008200 0.000546439 25 6 -0.000143783 0.000079282 -0.000052024 26 6 0.000005412 0.000004455 0.000004121 27 6 -0.000001482 -0.000000042 -0.000001799 28 6 -0.000005947 0.000002378 0.000004226 29 6 0.000002084 -0.000000268 -0.000000550 30 6 -0.000000446 0.000000274 0.000000108 31 6 -0.000001677 0.000000198 0.000001313 32 1 -0.000001051 0.000001253 0.000001206 33 1 -0.000001115 0.000000386 0.000001075 34 1 -0.000004660 -0.000003489 0.000015477 35 1 0.000003312 0.000002794 0.000001459 36 1 0.000003217 -0.000001368 -0.000003834 37 1 -0.000013824 0.000006359 -0.000014377 38 1 -0.000011255 0.000002220 0.000018181 39 1 0.000014708 -0.000004054 -0.000013671 40 1 -0.000014816 0.000006448 -0.000006584 41 1 0.000000133 0.000000882 0.000001924 42 1 0.000000910 0.000000676 0.000000024 43 1 0.000000246 -0.000000091 -0.000000342 44 1 -0.000000141 -0.000000734 -0.000001145 45 1 -0.000001943 -0.000001285 -0.000001441 46 1 0.000000758 -0.000000527 0.000001026 47 1 0.000001084 0.000000757 0.000000183 48 1 0.000002052 -0.000001594 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.035481360 RMS 0.006044991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971065 RMS 0.003224542 Search for a local minimum. Step number 176 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59956 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86060 -0.00001 0.00000 -0.00001 -0.00001 1.86060 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 -0.00001 0.00000 -0.00001 -0.00001 1.91483 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15486 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07669 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09234 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10437 0.00000 0.00000 0.00000 0.00000 -3.10437 D5 1.19053 -0.00000 0.00000 -0.00000 -0.00000 1.19053 D6 -0.92754 0.00000 0.00000 0.00000 0.00000 -0.92754 D7 -3.03103 -0.00000 0.00000 -0.00000 -0.00000 -3.03104 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10621 0.00000 0.00000 0.00000 0.00000 0.10621 D14 -1.58778 0.00000 0.00000 0.00000 0.00000 -1.58778 D15 2.55521 0.00000 0.00000 0.00000 0.00000 2.55521 D16 0.50295 0.00000 0.00000 0.00000 0.00000 0.50296 D17 1.42460 0.00000 0.00000 0.00000 0.00000 1.42460 D18 -0.71559 0.00000 0.00000 0.00000 0.00000 -0.71559 D19 -2.76785 0.00000 0.00000 0.00000 0.00000 -2.76785 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13215 0.00000 0.00000 0.00000 0.00000 3.13216 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D30 0.88149 0.00000 0.00000 0.00000 0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 0.00000 0.00000 0.00000 0.00000 -1.16128 D33 3.01140 0.00000 0.00000 0.00000 0.00000 3.01140 D34 -1.14534 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17264 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95380 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04597 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04908 0.00000 0.00000 0.00000 0.00000 -0.04908 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02708 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15165 0.00000 0.00000 0.00000 0.00000 -2.15165 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09733 D56 -1.08690 -0.00000 0.00000 -0.00000 -0.00000 -1.08691 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07734 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10013 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33613 0.00001 0.00000 0.00001 0.00001 2.33614 D64 -0.80292 0.00001 0.00000 0.00001 0.00001 -0.80291 D65 -1.81536 0.00001 0.00000 0.00001 0.00001 -1.81536 D66 1.32878 0.00001 0.00000 0.00001 0.00001 1.32878 D67 0.27357 0.00001 0.00000 0.00001 0.00001 0.27358 D68 -2.86548 0.00001 0.00000 0.00001 0.00001 -2.86547 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14141 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09573 0.00000 0.00000 0.00000 0.00000 3.09573 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84667 0.00000 0.00000 0.00000 0.00000 2.84667 D74 -0.29439 0.00000 0.00000 0.00000 0.00000 -0.29439 D75 -0.30974 0.00000 0.00000 0.00000 0.00000 -0.30973 D76 2.83239 0.00000 0.00000 0.00000 0.00000 2.83240 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03707 0.00000 0.00000 0.00000 0.00000 -0.03707 D79 -0.01363 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01023 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 0.00000 0.00000 0.00000 0.00000 -3.11078 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.971550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998036 7.962722 6.676579 2 9 0 -2.063761 10.764182 2.812035 3 9 0 2.428843 9.543803 0.019660 4 8 0 1.047209 8.399781 4.456378 5 7 0 1.088336 11.116758 5.117335 6 7 0 2.050951 10.815592 6.012676 7 7 0 2.794838 12.357087 4.528908 8 7 0 -0.522726 7.364980 6.468747 9 7 0 3.816463 4.331102 11.958599 10 6 0 3.047964 11.587428 5.618594 11 6 0 1.553051 12.026196 4.237357 12 6 0 -0.156618 10.396744 5.118871 13 6 0 -0.093854 9.162146 4.175723 14 6 0 -1.386086 8.299112 4.349934 15 6 0 -1.353794 7.072918 3.430707 16 6 0 -1.511759 7.858363 5.779732 17 6 0 -2.203084 7.296277 8.044243 18 6 0 -0.885356 7.047598 7.757209 19 6 0 3.018667 4.799397 11.244291 20 6 0 0.115867 6.480798 8.667214 21 6 0 -0.085927 6.465604 10.054497 22 6 0 0.860694 5.913318 10.902557 23 6 0 2.039208 5.369845 10.371943 24 6 0 2.256168 5.390870 8.987817 25 6 0 1.300989 5.942225 8.147369 26 6 0 0.035751 9.647539 2.741034 27 6 0 1.180633 9.352764 2.001578 28 6 0 1.317856 9.841562 0.709792 29 6 0 0.344664 10.630097 0.110795 30 6 0 -0.802653 10.931829 0.838534 31 6 0 -0.936652 10.439889 2.127566 32 1 0 3.993189 11.599899 6.143211 33 1 0 0.957304 12.408751 3.420522 34 1 0 0.910668 8.008401 5.338736 35 1 0 -2.250703 8.920835 4.100007 36 1 0 -2.741371 7.100974 8.960886 37 1 0 -0.981733 6.909629 10.478322 38 1 0 0.703421 5.906577 11.976389 39 1 0 3.171794 4.972596 8.582084 40 1 0 1.460952 5.956094 7.074537 41 1 0 1.963426 8.752948 2.449155 42 1 0 0.489203 10.996757 -0.899736 43 1 0 -1.595832 11.543485 0.421311 44 1 0 -0.966729 11.065650 4.822886 45 1 0 -0.325146 10.071975 6.147393 46 1 0 -0.460459 6.479588 3.636647 47 1 0 -2.237080 6.447676 3.586677 48 1 0 -1.328112 7.382652 2.382656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863718 0.000000 3 F 8.733007 5.428644 0.000000 4 O 4.635118 4.239386 4.785621 0.000000 5 N 5.392368 3.921025 5.500676 2.796519 0.000000 6 N 5.837115 5.213215 6.138118 3.043963 1.348690 7 N 7.581579 5.393606 5.327460 4.326632 2.190163 8 N 2.554927 5.225027 7.419552 2.754113 4.300892 9 N 9.355522 12.634128 13.100993 8.972527 10.014524 10 C 7.128250 5.889333 5.992309 3.938890 2.076760 11 C 6.570694 4.087242 4.971745 3.668069 1.348110 12 C 4.052724 3.015576 5.780491 2.424037 1.438171 13 C 4.015865 2.882134 4.876733 1.400712 2.470772 14 C 2.850407 2.983446 5.903746 2.437702 3.827637 15 C 3.745793 3.809494 5.661172 2.928717 5.016110 16 C 1.739035 4.189955 7.179658 2.931334 4.220949 17 C 1.716567 6.278677 9.534153 4.965371 5.830636 18 C 2.543350 6.297332 8.779785 4.056931 5.236646 19 C 8.189709 11.511415 12.200395 7.932539 9.009707 20 C 3.981848 7.575043 9.461081 4.720279 5.919414 21 C 4.704473 8.651177 10.793393 6.030255 6.883872 22 C 6.078548 9.876228 11.579161 6.911622 7.784369 23 C 6.764063 10.153099 11.168863 6.720006 7.844875 24 C 6.289905 9.256055 9.884559 5.572169 7.009298 25 C 4.972650 7.939685 8.961198 4.441554 6.000177 26 C 5.246998 2.379051 3.625400 2.349968 2.985523 27 C 6.422549 3.629743 2.350005 2.636669 3.581639 28 C 7.599968 4.087296 1.341356 4.023541 4.594044 29 C 7.835691 3.621490 2.352051 4.934772 5.084814 30 C 6.907828 2.348022 3.611058 4.787698 4.681686 31 C 5.574871 1.357954 4.070970 3.677107 3.673888 32 H 7.898783 6.962887 6.646246 4.665293 3.118335 33 H 6.783348 3.493093 4.683932 4.141609 2.136724 34 H 4.131571 4.777632 5.740634 0.974873 3.121292 35 H 2.848721 2.256490 6.239829 3.357785 4.123859 36 H 2.454902 7.189340 10.613390 6.027506 6.750264 37 H 4.430320 8.648718 11.311698 6.526942 7.122170 38 H 6.783547 10.734944 12.616254 7.929996 8.622110 39 H 7.116081 9.708088 9.734629 5.768960 7.354998 40 H 4.905864 7.328727 7.973692 3.605211 5.531902 41 H 6.565948 4.516080 2.597020 2.234530 3.670499 42 H 8.875064 4.510982 2.592020 5.978596 6.048017 43 H 7.342780 2.557700 4.511990 5.757630 5.425818 44 H 4.146149 2.310385 6.075928 3.361121 2.076682 45 H 3.445770 3.824466 6.738882 2.745746 2.037283 46 H 4.228495 4.648474 5.551583 2.575299 5.108283 47 H 3.524473 4.388888 6.639311 3.918373 5.933096 48 H 4.643587 3.487161 4.936500 3.313159 5.221230 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328803 6.300027 0.000000 9 N 8.973274 10.984556 7.627021 0.000000 10 C 1.321009 1.357890 5.594788 9.666464 0.000000 11 C 2.205726 1.317773 5.569101 11.133512 2.082090 12 C 2.418199 3.591949 3.338831 9.967912 3.454967 13 C 3.272380 4.321682 2.944774 9.960057 4.223137 14 C 4.572813 5.829179 2.471308 10.035109 5.664214 15 C 5.680358 6.807323 3.163173 10.342826 6.674064 16 C 4.635987 6.352154 1.302442 8.888752 5.892620 17 C 5.882998 7.934017 2.304455 7.768487 7.202171 18 C 5.085575 7.221941 1.375633 6.865721 6.376107 19 C 8.031244 10.112624 6.475299 1.168766 8.816274 20 C 5.438893 7.670283 2.454146 5.398965 6.630908 21 C 6.310702 8.575577 3.722536 4.838425 7.465360 22 C 7.025663 9.267497 4.866194 3.514997 8.056051 23 C 6.975637 9.139671 5.077303 2.599058 7.891150 24 C 6.190411 8.288560 4.238523 3.518974 7.097601 25 C 5.372994 7.515006 2.857961 4.842396 6.427670 26 C 4.016095 4.260364 4.406565 11.292555 4.595317 27 C 4.357319 4.244881 5.177675 11.458925 4.643646 28 C 5.441208 4.805724 6.533511 12.772778 5.489777 29 C 6.146384 5.339061 7.199786 13.860058 6.209683 30 C 5.910019 5.347164 6.670838 13.731776 6.173009 31 C 4.915385 4.833851 5.335940 12.512338 5.420451 32 H 2.098681 2.148337 6.199516 9.310498 1.081124 33 H 3.233185 2.146560 6.076330 12.096362 3.142761 34 H 3.103992 4.808013 1.935338 8.111028 4.178012 35 H 5.074706 6.119581 3.319265 10.937716 6.123128 36 H 6.742157 8.827161 3.347064 7.724225 8.050813 37 H 6.663011 8.906898 4.061370 5.644706 7.857304 38 H 7.840928 10.072145 5.827907 3.489050 8.842540 39 H 6.480644 8.432143 4.882537 3.496851 7.249386 40 H 5.009029 7.016566 2.507373 5.660662 6.029121 41 H 4.118355 4.243399 4.925903 10.649694 4.388147 42 H 7.088958 6.052820 8.276977 14.860633 7.027430 43 H 6.715074 6.067313 7.428522 14.643101 6.969829 44 H 3.253387 3.987935 4.074427 10.915653 4.125914 45 H 2.493382 4.192318 2.733154 9.158639 3.735518 46 H 5.545596 6.777764 2.967926 9.600153 6.505934 47 H 6.584176 7.818512 3.476605 10.545822 7.647053 48 H 6.031600 6.808092 4.164745 11.290584 6.877606 11 12 13 14 15 11 C 0.000000 12 C 2.520943 0.000000 13 C 3.304372 1.554895 0.000000 14 C 4.747879 2.550082 1.563663 0.000000 15 C 5.799603 3.915475 2.550955 1.532832 0.000000 16 C 5.398409 2.952376 2.506622 1.501458 2.481894 17 C 7.139543 4.728501 4.784953 3.914216 4.696371 18 C 6.566706 4.325351 4.233773 3.664225 4.351861 19 C 10.172108 8.884452 8.870515 8.898428 9.237933 20 C 7.241586 5.291466 5.235179 4.919455 5.470970 21 C 8.212524 6.310250 6.467719 6.131411 6.771330 22 C 9.070366 7.388305 7.531026 7.326453 7.878907 23 C 9.065126 7.595138 7.571304 7.521824 7.911616 24 C 8.190775 6.771192 6.549914 6.575245 6.836854 25 C 7.236466 5.580247 5.299760 5.214959 5.529307 26 C 3.193616 2.500484 1.520111 2.535437 3.005855 27 C 3.504945 3.549035 2.527362 3.634970 3.696408 28 C 4.155917 4.682123 3.803578 4.789686 4.712376 29 C 4.520819 5.038509 4.344056 5.138024 5.153650 30 C 4.277730 4.361762 3.843306 4.427361 4.681273 31 C 3.628527 3.091638 2.556929 3.118307 3.634375 32 H 3.125425 4.440468 5.149521 6.561070 7.512754 33 H 1.080963 2.858914 3.495098 4.821247 5.814843 34 H 4.215254 2.625189 1.921664 2.517404 3.105397 35 H 4.912298 2.757096 2.171626 1.093876 2.160372 36 H 8.062977 5.683671 5.844276 4.953101 5.701669 37 H 8.458962 6.447053 6.751660 6.296928 7.059318 38 H 9.902739 8.241773 8.490276 8.261543 8.866858 39 H 8.440986 7.245243 6.901652 7.053444 7.171400 40 H 6.701060 5.114737 4.593399 4.584629 4.737888 41 H 3.752362 3.784711 2.716778 3.877907 3.845763 42 H 5.346142 6.082823 5.428263 6.192983 6.127470 43 H 4.970983 5.045139 4.692794 5.099414 5.394536 44 H 2.759490 1.091478 2.191816 2.837829 4.246162 45 H 3.315847 1.091665 2.183750 2.738521 4.175266 46 H 5.931267 4.199216 2.760638 2.162460 1.092016 47 H 6.775571 4.719224 3.508381 2.175906 1.093365 48 H 5.770919 4.236038 2.811597 2.171046 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227136 1.371364 0.000000 19 C 7.729388 6.613728 5.696977 0.000000 20 C 3.589485 2.535869 1.466907 4.230211 0.000000 21 C 4.716608 3.035373 2.501066 3.718919 1.401965 22 C 5.971187 4.412400 3.772068 2.452437 2.423543 23 C 6.315891 5.208298 4.266703 1.430295 2.799921 24 C 5.529702 4.940226 3.758765 2.454164 2.423142 25 C 4.145943 3.758008 2.480761 3.721210 1.401718 26 C 3.850926 6.218107 5.724521 10.232676 6.719693 27 C 4.874081 7.224437 6.535242 10.466101 7.335708 28 C 6.135478 8.524651 7.894711 11.802197 8.721242 29 C 6.577665 8.974686 8.533165 12.849206 9.512168 30 C 5.862122 8.191502 7.934870 12.668425 9.052270 31 C 4.509252 6.818594 6.572911 11.426915 7.716813 32 H 6.666008 7.780032 6.865029 8.556725 6.899957 33 H 5.689304 7.583156 7.137521 11.106883 7.960931 34 H 2.466808 4.185970 3.161939 7.043930 3.747539 35 H 2.120463 4.265965 4.329933 9.787406 5.693313 36 H 3.493611 1.080800 2.212799 6.609783 2.938481 37 H 4.822631 2.750624 2.726312 4.587264 2.160725 38 H 6.864040 5.083386 4.650551 2.668741 3.409632 39 H 6.173856 5.880313 4.631038 2.672227 3.408902 40 H 3.759276 4.020147 2.676300 4.599052 2.149695 41 H 4.895910 7.126479 6.260927 9.700439 6.873164 42 H 7.646481 10.046728 9.613947 13.866610 10.585830 43 H 6.503835 8.747378 8.633260 13.561461 9.826272 44 H 3.391062 5.110176 4.976104 9.817523 6.080439 45 H 2.538367 3.850870 3.471628 8.059748 4.409143 46 H 2.756641 4.809431 4.181173 8.532503 5.063473 47 H 2.706588 4.537750 4.424975 9.432855 5.599046 48 H 3.435135 5.729451 5.403158 10.202758 6.511074 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788955 2.426218 1.401185 0.000000 25 C 2.415492 2.790297 2.412740 1.386619 0.000000 26 C 7.976607 9.013068 8.974590 7.878564 6.675226 27 C 8.648085 9.547753 9.309339 8.103142 7.029723 28 C 10.034501 10.933095 10.671164 9.445357 8.397777 29 C 10.789144 11.788827 11.654737 10.483552 9.352926 30 C 10.266199 11.368234 11.397268 10.318402 9.096182 31 C 8.908138 10.035975 10.125752 9.096689 7.840539 32 H 7.635335 8.049914 7.779061 7.047061 6.578288 33 H 8.967662 9.908625 9.951832 9.051656 8.017304 34 H 5.060813 5.945417 5.793855 4.688031 3.508540 35 H 6.794878 8.062298 8.387493 7.527498 6.153680 36 H 2.941268 4.260925 5.276534 5.282099 4.283127 37 H 1.085935 2.137089 3.392393 3.874563 3.402945 38 H 2.151570 1.085309 2.155610 3.407131 3.875533 39 H 3.874251 3.407454 2.155030 1.085331 2.151527 40 H 3.395968 3.875033 3.398669 2.147670 1.084781 41 H 8.202013 8.985517 8.615201 7.358217 6.388163 42 H 11.868334 12.855874 12.693124 11.502688 10.395066 43 H 10.993769 12.148655 12.261419 11.228428 9.972846 44 H 7.021823 8.176088 8.501170 7.741889 6.514923 45 H 5.322462 6.427460 6.748853 6.053424 4.868168 46 H 6.428784 7.406724 7.269393 6.099212 4.872173 47 H 6.816192 7.962653 8.092477 7.104817 5.794249 48 H 7.825672 8.918438 8.900502 7.774471 6.497608 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572058 5.487551 6.306441 7.116341 7.182341 33 H 2.989190 3.376735 3.750802 3.806998 3.456214 34 H 3.193792 3.607882 4.995338 5.875799 5.633269 35 H 2.757314 4.045248 5.007585 5.056809 4.096114 36 H 7.272136 8.299677 9.595243 10.015110 9.187311 37 H 8.270251 9.082947 10.455071 11.094451 10.446803 38 H 9.986610 10.564128 11.949805 12.776255 12.311509 39 H 8.112195 8.151910 9.440174 10.571789 10.548519 40 H 5.868323 6.111535 7.458372 8.460857 8.292743 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711109 3.937629 4.861610 4.910525 3.989974 45 H 3.451619 4.469051 5.685072 6.099234 5.399199 46 H 3.329304 3.690769 4.799141 5.505142 5.269629 47 H 4.014972 4.757398 5.694954 6.019950 5.451376 48 H 2.668009 3.212532 3.980686 4.301794 3.906031 31 32 33 34 35 31 C 0.000000 32 H 6.463309 0.000000 33 H 3.022453 4.157388 0.000000 34 H 4.431291 4.800831 4.800500 0.000000 35 H 2.815098 7.094945 4.787334 3.515856 0.000000 36 H 7.816625 8.575191 8.517531 5.223100 5.213520 37 H 9.066416 8.095781 9.154930 5.586039 6.807212 38 H 10.965404 8.789907 10.749214 6.965563 8.935883 39 H 9.403799 7.109425 9.318910 4.984788 8.067284 40 H 7.094044 6.255568 7.432515 2.743681 5.604810 41 H 3.370407 5.086366 3.914171 3.164226 4.529059 42 H 3.392303 7.889538 4.569188 6.930111 6.067451 43 H 2.136292 7.998780 4.032674 6.554420 4.565079 44 H 2.767170 5.160375 2.733578 3.624567 2.602186 45 H 4.082684 4.580675 3.813269 2.537617 3.037216 46 H 4.264748 7.234323 6.100143 2.667277 3.062575 47 H 4.444984 8.479240 6.765066 3.926052 2.525908 48 H 3.092735 7.761648 5.618004 3.760599 2.483239 36 37 38 39 40 36 H 0.000000 37 H 2.331427 0.000000 38 H 4.731431 2.467805 0.000000 39 H 6.295951 4.959799 4.299593 0.000000 40 H 4.746428 4.296707 4.960289 2.483334 0.000000 41 H 8.201632 8.748674 10.022855 7.305068 5.428538 42 H 11.083573 12.179018 13.847398 11.549533 9.483755 43 H 9.693941 11.090230 13.060671 11.511083 9.210227 44 H 5.999254 7.018311 8.976528 8.269477 6.088607 45 H 4.751919 5.402637 7.237797 6.645297 4.581509 46 H 5.825478 6.874968 8.440039 6.318356 3.973028 47 H 5.437208 7.020261 8.906549 7.509052 5.107079 48 H 6.734222 8.116867 9.916937 8.030593 5.641603 41 42 43 44 45 41 H 0.000000 42 H 4.292213 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423686 5.905327 4.471907 0.000000 45 H 4.544706 7.154048 6.047147 1.775764 0.000000 46 H 3.528954 6.471897 6.104958 4.763973 4.384906 47 H 4.924681 6.946557 6.033076 4.946482 4.832008 48 H 3.565999 5.209461 4.607719 4.432808 4.734094 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772242 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342984 0.0740146 0.0660857 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0383544767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9839884281 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000241 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245593 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001943 -0.000011588 0.000004040 2 9 -0.000000779 -0.000001177 0.000000544 3 9 -0.000000635 0.000001435 0.000001855 4 8 -0.000003391 -0.000007496 0.000000657 5 7 -0.000003805 0.000002369 0.000002077 6 7 0.000000426 -0.000002353 -0.000000059 7 7 -0.000002804 -0.000000178 0.000000734 8 7 0.000002054 -0.000001076 -0.000000465 9 7 -0.009856834 0.005784923 -0.008823026 10 6 -0.000000367 0.000000600 0.000001347 11 6 -0.000000241 0.000001977 -0.000000152 12 6 0.000000361 -0.000001257 0.000000178 13 6 0.000003240 -0.000001814 -0.000000971 14 6 -0.000000405 -0.000003614 -0.000003786 15 6 -0.000004176 -0.000001518 -0.000000327 16 6 0.000008512 0.000000185 0.000000492 17 6 -0.000006415 0.000006606 0.000002331 18 6 0.000011028 -0.000006101 0.000000351 19 6 0.009590450 -0.005628569 0.008586931 20 6 -0.000025675 0.000014886 -0.000023262 21 6 0.000018470 -0.000021299 0.000041331 22 6 -0.000128514 0.000060054 0.000057411 23 6 0.000314314 -0.000184566 0.000282986 24 6 0.000024244 0.000002495 -0.000151481 25 6 0.000043641 -0.000014389 0.000015246 26 6 0.000002159 0.000003918 0.000000884 27 6 -0.000000166 -0.000001983 -0.000000204 28 6 0.000002749 0.000000360 -0.000000655 29 6 0.000000176 0.000000332 0.000000244 30 6 0.000000610 -0.000000194 -0.000000216 31 6 0.000000947 -0.000000017 -0.000000507 32 1 -0.000001286 0.000001223 0.000001289 33 1 -0.000000955 0.000001027 0.000000841 34 1 0.000004410 0.000007243 -0.000001115 35 1 0.000002771 0.000004216 0.000001608 36 1 -0.000001428 0.000000025 0.000000150 37 1 0.000002283 -0.000004168 0.000003543 38 1 0.000001838 -0.000001459 -0.000005228 39 1 -0.000003555 0.000002224 0.000004360 40 1 0.000004314 -0.000002571 0.000001943 41 1 0.000001154 0.000001267 0.000000255 42 1 0.000000901 0.000000618 0.000000338 43 1 0.000000428 -0.000000146 -0.000000192 44 1 -0.000000856 -0.000001121 -0.000001559 45 1 -0.000000754 0.000001705 0.000000781 46 1 0.000000915 -0.000000387 -0.000000191 47 1 0.000000814 -0.000000689 -0.000001731 48 1 0.000001774 0.000000041 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856834 RMS 0.001679385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438309 RMS 0.000895825 Search for a local minimum. Step number 177 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313835 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83734 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63004 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15485 0.00000 0.00000 0.00001 0.00001 2.15486 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10783 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10437 -0.00000 0.00000 -0.00000 -0.00000 -3.10438 D5 1.19053 -0.00000 0.00000 -0.00001 -0.00001 1.19051 D6 -0.92754 -0.00000 0.00000 -0.00002 -0.00002 -0.92756 D7 -3.03104 -0.00000 0.00000 -0.00001 -0.00001 -3.03105 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10621 0.00000 0.00000 0.00000 0.00000 0.10621 D14 -1.58778 0.00000 0.00000 0.00001 0.00001 -1.58778 D15 2.55521 0.00000 0.00000 0.00001 0.00001 2.55522 D16 0.50296 0.00000 0.00000 0.00001 0.00001 0.50296 D17 1.42460 0.00000 0.00000 0.00000 0.00000 1.42460 D18 -0.71559 0.00000 0.00000 0.00000 0.00000 -0.71558 D19 -2.76785 0.00000 0.00000 0.00000 0.00000 -2.76784 D20 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88149 -0.00000 0.00000 -0.00000 -0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 -0.00000 0.00000 -0.00000 -0.00000 -1.16128 D33 3.01140 -0.00000 0.00000 -0.00000 -0.00000 3.01140 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14534 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96863 D36 -1.17264 -0.00000 0.00000 -0.00000 -0.00000 -1.17264 D37 0.95380 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04908 0.00000 0.00000 0.00000 0.00000 -0.04907 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02708 0.00000 0.00000 0.00000 0.00000 2.02709 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15165 0.00000 0.00000 0.00000 0.00000 -2.15165 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99809 D55 3.09733 0.00000 0.00000 0.00001 0.00001 3.09734 D56 -1.08691 0.00000 0.00000 0.00001 0.00001 -1.08690 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 0.00000 0.00000 0.00000 0.00000 -1.10013 D62 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33614 0.00001 0.00000 0.00002 0.00002 2.33616 D64 -0.80291 0.00000 0.00000 0.00002 0.00002 -0.80290 D65 -1.81536 0.00001 0.00000 0.00003 0.00003 -1.81533 D66 1.32878 0.00001 0.00000 0.00002 0.00002 1.32880 D67 0.27358 0.00001 0.00000 0.00002 0.00002 0.27360 D68 -2.86547 0.00000 0.00000 0.00002 0.00002 -2.86545 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09573 0.00000 0.00000 0.00000 0.00000 3.09573 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84667 0.00001 0.00000 0.00003 0.00003 2.84670 D74 -0.29439 0.00001 0.00000 0.00003 0.00003 -0.29436 D75 -0.30973 0.00001 0.00000 0.00003 0.00003 -0.30970 D76 2.83240 0.00001 0.00000 0.00003 0.00003 2.83243 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03707 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13189 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11078 -0.00000 0.00000 -0.00000 -0.00000 -3.11079 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09793 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 -0.00000 0.00000 -0.00000 -0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033028 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997494 7.962238 6.677185 2 9 0 -2.063680 10.763806 2.812643 3 9 0 2.428728 9.543732 0.019824 4 8 0 1.047586 8.399596 4.456669 5 7 0 1.088600 11.116566 5.117645 6 7 0 2.051313 10.815441 6.012898 7 7 0 2.794976 12.356998 4.529082 8 7 0 -0.522148 7.364682 6.469182 9 7 0 3.798986 4.341946 11.942100 10 6 0 3.048246 11.587338 5.618736 11 6 0 1.553184 12.026043 4.237636 12 6 0 -0.156307 10.396478 5.119285 13 6 0 -0.093552 9.161892 4.176121 14 6 0 -1.385720 8.298777 4.350437 15 6 0 -1.353433 7.072591 3.431198 16 6 0 -1.511256 7.858000 5.780240 17 6 0 -2.202427 7.295840 8.044787 18 6 0 -0.884691 7.047262 7.757657 19 6 0 3.019183 4.799598 11.244010 20 6 0 0.116605 6.480535 8.667575 21 6 0 -0.085181 6.465301 10.054933 22 6 0 0.861426 5.913123 10.902955 23 6 0 2.040119 5.369704 10.372161 24 6 0 2.257065 5.390783 8.987830 25 6 0 1.301790 5.942071 8.147569 26 6 0 0.035895 9.647300 2.741425 27 6 0 1.180725 9.352600 2.001858 28 6 0 1.317792 9.841416 0.710063 29 6 0 0.344492 10.629895 0.111165 30 6 0 -0.802773 10.931550 0.839016 31 6 0 -0.936617 10.439593 2.128057 32 1 0 3.993517 11.599857 6.143268 33 1 0 0.957343 12.408577 3.420860 34 1 0 0.911158 8.008213 5.339034 35 1 0 -2.250393 8.920454 4.100589 36 1 0 -2.740645 7.100489 8.961462 37 1 0 -0.981014 6.909238 10.478781 38 1 0 0.704194 5.906339 11.976783 39 1 0 3.172694 4.972612 8.582023 40 1 0 1.461659 5.956007 7.074726 41 1 0 1.963599 8.752829 2.449355 42 1 0 0.488911 10.996571 -0.899377 43 1 0 -1.596031 11.543159 0.421875 44 1 0 -0.966487 11.065336 4.823376 45 1 0 -0.324722 10.071694 6.147820 46 1 0 -0.460047 6.479310 3.637059 47 1 0 -2.236670 6.447296 3.587232 48 1 0 -1.327854 7.382339 2.383149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863690 0.000000 3 F 8.733011 5.428642 0.000000 4 O 4.635153 4.239374 4.785625 0.000000 5 N 5.392413 3.921013 5.500685 2.796516 0.000000 6 N 5.837165 5.213201 6.138129 3.043948 1.348692 7 N 7.581621 5.393604 5.327477 4.326621 2.190159 8 N 2.554932 5.225003 7.419580 2.754146 4.300907 9 N 9.328343 12.607859 13.079635 8.947982 9.990738 10 C 7.128299 5.889325 5.992324 3.938875 2.076759 11 C 6.570737 4.087243 4.971758 3.668068 1.348110 12 C 4.052767 3.015560 5.780493 2.424038 1.438167 13 C 4.015890 2.882119 4.876731 1.400713 2.470769 14 C 2.850409 2.983423 5.903740 2.437709 3.827637 15 C 3.745776 3.809479 5.661162 2.928724 5.016111 16 C 1.739046 4.189930 7.179663 2.931354 4.220964 17 C 1.716553 6.278645 9.534184 4.965425 5.830692 18 C 2.543332 6.297292 8.779816 4.056972 5.236676 19 C 8.188931 11.510657 12.199910 7.931908 9.009084 20 C 3.981797 7.574978 9.461115 4.720302 5.919423 21 C 4.704421 8.651149 10.793512 6.030358 6.883956 22 C 6.078427 9.876160 11.579306 6.911715 7.784423 23 C 6.763995 10.153021 11.168904 6.720001 7.844856 24 C 6.289822 9.255871 9.884411 5.572002 7.009154 25 C 4.972620 7.939582 8.961150 4.441485 6.000108 26 C 5.247008 2.379049 3.625395 2.349968 2.985524 27 C 6.422562 3.629744 2.350001 2.636673 3.581647 28 C 7.599971 4.087298 1.341352 4.023545 4.594052 29 C 7.835681 3.621492 2.352049 4.934773 5.084819 30 C 6.907809 2.348026 3.611055 4.787696 4.681686 31 C 5.574860 1.357956 4.070966 3.677103 3.673885 32 H 7.898834 6.962879 6.646261 4.665275 3.118335 33 H 6.783386 3.493104 4.683947 4.141615 2.136726 34 H 4.131625 4.777616 5.740631 0.974865 3.121275 35 H 2.848717 2.256460 6.239815 3.357789 4.123855 36 H 2.454893 7.189308 10.613423 6.027564 6.750328 37 H 4.430252 8.648673 11.311794 6.527037 7.122268 38 H 6.783432 10.734877 12.616399 7.930092 8.622181 39 H 7.116003 9.707899 9.734469 5.768782 7.354831 40 H 4.905818 7.328595 7.973622 3.605108 5.531791 41 H 6.565975 4.516080 2.597016 2.234539 3.670510 42 H 8.875049 4.510986 2.592019 5.978598 6.048023 43 H 7.342752 2.557706 4.511988 5.757627 5.425816 44 H 4.146181 2.310369 6.075927 3.361121 2.076680 45 H 3.445830 3.824448 6.738886 2.745748 2.037278 46 H 4.228484 4.648463 5.551585 2.575309 5.108286 47 H 3.524445 4.388869 6.639297 3.918384 5.933099 48 H 4.643568 3.487152 4.936480 3.313157 5.221223 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328814 6.300042 0.000000 9 N 8.950750 10.963664 7.600128 0.000000 10 C 1.321009 1.357891 5.594801 9.645944 0.000000 11 C 2.205730 1.317771 5.569119 11.110703 2.082092 12 C 2.418193 3.591943 3.338840 9.942459 3.454961 13 C 3.272371 4.321675 2.944790 9.934492 4.223129 14 C 4.572807 5.829176 2.471310 10.008547 5.664209 15 C 5.680351 6.807320 3.163179 10.316942 6.674057 16 C 4.635998 6.352166 1.302436 8.861705 5.892631 17 C 5.883066 7.934075 2.304475 7.741542 7.202239 18 C 5.085614 7.221977 1.375631 6.838503 6.376148 19 C 8.030671 10.112112 6.474539 1.142307 8.815780 20 C 5.438917 7.670308 2.454109 5.371778 6.630941 21 C 6.310814 8.575688 3.722558 4.812149 7.465486 22 C 7.025754 9.267600 4.866173 3.489652 8.056170 23 C 6.975626 9.139675 5.077243 2.571887 7.891157 24 C 6.190272 8.288422 4.238383 3.493607 7.097469 25 C 5.372927 7.514942 2.857893 4.816103 6.427609 26 C 4.016092 4.260365 4.406579 11.267655 4.595315 27 C 4.357324 4.244889 5.177701 11.435486 4.643651 28 C 5.441216 4.805739 6.533533 12.749868 5.489789 29 C 6.146390 5.339078 7.199797 13.836287 6.209696 30 C 5.910020 5.347176 6.670837 13.706842 6.173016 31 C 4.915381 4.833855 5.335938 12.486899 5.420451 32 H 2.098681 2.148339 6.199529 9.292015 1.081124 33 H 3.233189 2.146558 6.076351 12.072986 3.142764 34 H 3.103961 4.807985 1.935390 8.085885 4.177979 35 H 5.074699 6.119574 3.319261 10.910866 6.123121 36 H 6.742237 8.827230 3.347086 7.698086 8.050894 37 H 6.663148 8.907026 4.061387 5.619669 7.857455 38 H 7.841042 10.072270 5.827893 3.467891 8.842686 39 H 6.480475 8.431973 4.882413 3.475643 7.249218 40 H 5.008918 7.016461 2.507297 5.635566 6.029018 41 H 4.118361 4.243405 4.925942 10.627170 4.388152 42 H 7.088967 6.052839 8.276988 14.837256 7.027446 43 H 6.715074 6.067324 7.428515 14.617772 6.969836 44 H 3.253386 3.987932 4.074427 10.889900 4.125913 45 H 2.493372 4.192308 2.733161 9.132833 3.735508 46 H 5.545590 6.777765 2.967939 9.575040 6.505929 47 H 6.584173 7.818511 3.476610 10.519765 7.647050 48 H 6.031586 6.808083 4.164750 11.265079 6.877593 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304373 1.554896 0.000000 14 C 4.747883 2.550085 1.563666 0.000000 15 C 5.799608 3.915479 2.550959 1.532832 0.000000 16 C 5.398425 2.952392 2.506634 1.501459 2.481890 17 C 7.139596 4.728544 4.784985 3.914220 4.696364 18 C 6.566738 4.325367 4.233788 3.664214 4.351851 19 C 10.171526 8.883753 8.869824 8.897683 9.237224 20 C 7.241601 5.291451 5.235169 4.919417 5.470940 21 C 8.212615 6.310296 6.467774 6.131420 6.771347 22 C 9.070436 7.388308 7.531054 7.326425 7.878904 23 C 9.065118 7.595094 7.571271 7.521768 7.911573 24 C 8.190633 6.771041 6.549748 6.575083 6.836690 25 C 7.236401 5.580170 5.299681 5.214881 5.529235 26 C 3.193623 2.500486 1.520109 2.535434 3.005852 27 C 3.504957 3.549041 2.527365 3.634970 3.696405 28 C 4.155932 4.682126 3.803578 4.789681 4.712368 29 C 4.520832 5.038507 4.344052 5.138013 5.153638 30 C 4.277740 4.361757 3.843300 4.427347 4.681260 31 C 3.628533 3.091632 2.556921 3.118294 3.634366 32 H 3.125427 4.440462 5.149511 6.561064 7.512745 33 H 1.080963 2.858917 3.495106 4.821256 5.814855 34 H 4.215238 2.625183 1.921662 2.517420 3.105415 35 H 4.912296 2.757097 2.171626 1.093877 2.160375 36 H 8.063038 5.683719 5.844311 4.953106 5.701662 37 H 8.459063 6.447106 6.751708 6.296920 7.059306 38 H 9.902826 8.241789 8.490309 8.261516 8.866848 39 H 8.440818 7.245076 6.901478 7.053285 7.171244 40 H 6.700954 5.114621 4.593287 4.584527 4.737806 41 H 3.752374 3.784721 2.716785 3.877913 3.845766 42 H 5.346156 6.082821 5.428259 6.192971 6.127457 43 H 4.970992 5.045131 4.692787 5.099397 5.394521 44 H 2.759491 1.091478 2.191816 2.837830 4.246164 45 H 3.315843 1.091665 2.183753 2.738528 4.175273 46 H 5.931276 4.199222 2.760644 2.162461 1.092016 47 H 6.775576 4.719230 3.508387 2.175909 1.093365 48 H 5.770917 4.236036 2.811594 2.171043 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227119 1.371372 0.000000 19 C 7.728614 6.612976 5.696217 0.000000 20 C 3.589435 2.535842 1.466875 4.229483 0.000000 21 C 4.716599 3.035327 2.501074 3.718272 1.402039 22 C 5.971129 4.412281 3.772015 2.451973 2.423560 23 C 6.315823 5.208249 4.266655 1.429583 2.799905 24 C 5.529560 4.940206 3.758707 2.453706 2.423158 25 C 4.145873 3.758030 2.480762 3.720568 1.401789 26 C 3.850931 6.218127 5.724532 10.232017 6.719686 27 C 4.874091 7.224470 6.535270 10.465521 7.335727 28 C 6.135483 8.524675 7.894733 11.801640 8.721260 29 C 6.577660 8.974691 8.533170 12.848602 9.512165 30 C 5.862111 8.191493 7.934859 12.667757 9.052244 31 C 4.509243 6.818589 6.572899 11.426219 7.716781 32 H 6.666018 7.780106 6.865077 8.556308 6.900002 33 H 5.689323 7.583200 7.137548 11.106278 7.960939 34 H 2.466844 4.186047 3.161999 7.043274 3.747572 35 H 2.120462 4.265955 4.329912 9.786641 5.693263 36 H 3.493622 1.080802 2.212814 6.609066 2.938467 37 H 4.822613 2.750570 2.726324 4.586691 2.160792 38 H 6.863989 5.083281 4.650514 2.668522 3.409666 39 H 6.173722 5.880301 4.630997 2.672016 3.408934 40 H 3.759188 4.020161 2.676302 4.598487 2.149760 41 H 4.895930 7.126531 6.260973 9.699910 6.873207 42 H 7.646475 10.046730 9.613952 13.866023 10.585829 43 H 6.503819 8.747356 8.633238 13.560768 9.826233 44 H 3.391071 5.110199 4.976104 9.816801 6.080407 45 H 2.538388 3.850925 3.471646 8.059023 4.409122 46 H 2.756638 4.809436 4.181175 8.531833 5.063459 47 H 2.706584 4.537730 4.424958 9.432134 5.599008 48 H 3.435130 5.729442 5.403147 10.202065 6.511045 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789160 2.426593 1.401386 0.000000 25 C 2.415677 2.790504 2.412787 1.386545 0.000000 26 C 7.976665 9.013111 8.974569 7.878395 6.675149 27 C 8.648181 9.547853 9.309350 8.102981 7.029661 28 C 10.034595 10.933198 10.671181 9.445200 8.397717 29 C 10.789207 11.788889 11.654733 10.483388 9.352856 30 C 10.266228 11.368247 11.397238 10.318230 9.096100 31 C 8.908159 10.035972 10.125709 9.096514 7.840453 32 H 7.635480 8.050066 7.779081 7.046942 6.578234 33 H 8.967737 9.908677 9.951820 9.051512 8.017239 34 H 5.060926 5.945510 5.793846 4.687869 3.508476 35 H 6.794861 8.062236 8.387428 7.527342 6.153602 36 H 2.941196 4.260769 5.276495 5.282130 4.283180 37 H 1.085930 2.136997 3.392459 3.874764 3.403109 38 H 2.151524 1.085299 2.155803 3.407499 3.875729 39 H 3.874446 3.407821 2.155227 1.085321 2.151484 40 H 3.396134 3.875236 3.398741 2.147583 1.084778 41 H 8.202140 8.985660 8.615234 7.358066 6.388114 42 H 11.868400 12.855943 12.693127 11.502526 10.394998 43 H 10.993777 12.148640 12.261376 11.228253 9.972759 44 H 7.021838 8.176053 8.501113 7.741738 6.514844 45 H 5.322498 6.427439 6.748796 6.053281 4.868093 46 H 6.428828 7.406761 7.269364 6.099044 4.872104 47 H 6.816186 7.962622 8.092428 7.104670 5.794189 48 H 7.825692 8.918444 8.900463 7.774300 6.497533 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572054 5.487554 6.306452 7.116353 7.182348 33 H 2.989205 3.376753 3.750821 3.807017 3.456231 34 H 3.193786 3.607879 4.995334 5.875793 5.633261 35 H 2.757307 4.045242 5.007572 5.056789 4.096091 36 H 7.272158 8.299713 9.595269 10.015115 9.187301 37 H 8.270295 9.083026 10.455144 11.094491 10.446810 38 H 9.986654 10.564229 11.949909 12.776316 12.311521 39 H 8.112017 8.151737 9.440004 10.571614 10.548339 40 H 5.868215 6.111445 7.458287 8.460761 8.292633 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937633 4.861611 4.910521 3.989966 45 H 3.451621 4.469057 5.685076 6.099233 5.399193 46 H 3.329307 3.690774 4.799144 5.505140 5.269625 47 H 4.014968 4.757393 5.694941 6.019931 5.451356 48 H 2.668000 3.212519 3.980669 4.301776 3.906016 31 32 33 34 35 31 C 0.000000 32 H 6.463308 0.000000 33 H 3.022469 4.157389 0.000000 34 H 4.431282 4.800795 4.800492 0.000000 35 H 2.815079 7.094938 4.787337 3.515869 0.000000 36 H 7.816620 8.575282 8.517581 5.223180 5.213512 37 H 9.066420 8.095958 9.155010 5.586149 6.807176 38 H 10.965402 8.790090 10.749279 6.965660 8.935822 39 H 9.403616 7.109265 9.318743 4.984616 8.067130 40 H 7.093927 6.255474 7.432411 2.743579 5.604710 41 H 3.370408 5.086367 3.914187 3.164227 4.529061 42 H 3.392302 7.889554 4.569205 6.930105 6.067430 43 H 2.136292 7.998787 4.032688 6.554411 4.565053 44 H 2.767163 5.160374 2.733582 3.624563 2.602183 45 H 4.082678 4.580665 3.813270 2.537615 3.037222 46 H 4.264745 7.234315 6.100159 2.667296 3.062577 47 H 4.444970 8.479235 6.765077 3.926079 2.525912 48 H 3.092724 7.761632 5.618010 3.760605 2.483239 36 37 38 39 40 36 H 0.000000 37 H 2.331338 0.000000 38 H 4.731287 2.467740 0.000000 39 H 6.295984 4.959990 4.299969 0.000000 40 H 4.746469 4.296846 4.960482 2.483274 0.000000 41 H 8.201687 8.748786 10.022999 7.304901 5.428464 42 H 11.083575 12.179058 13.847466 11.549361 9.483663 43 H 9.693916 11.090214 13.060654 11.510902 9.210112 44 H 5.999284 7.018331 8.976505 8.269313 6.088490 45 H 4.751981 5.402691 7.237793 6.645141 4.581396 46 H 5.825483 6.874984 8.440068 6.318198 3.972954 47 H 5.437186 7.020221 8.906508 7.508919 5.107017 48 H 6.734212 8.116857 9.916935 8.030427 5.641516 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423694 5.905321 4.471896 0.000000 45 H 4.544718 7.154047 6.047139 1.775764 0.000000 46 H 3.528965 6.471895 6.104952 4.763976 4.384913 47 H 4.924684 6.946536 6.033053 4.946485 4.832020 48 H 3.565990 5.209443 4.607705 4.432806 4.734095 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344449 0.0740689 0.0661384 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9249142760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8705672848 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000539 0.000226 -0.000341 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003155 0.000004251 -0.000029036 2 9 0.000002085 0.000000720 -0.000004415 3 9 0.000007235 -0.000000229 -0.000003871 4 8 0.000001217 0.000002892 -0.000013506 5 7 0.000003308 0.000004777 0.000003030 6 7 -0.000000742 0.000002458 -0.000004931 7 7 0.000005711 0.000003918 0.000001047 8 7 -0.000005771 0.000011744 0.000003910 9 7 0.035481550 -0.020817993 0.031759272 10 6 -0.000003242 0.000001078 -0.000000979 11 6 -0.000003993 -0.000003593 0.000004074 12 6 -0.000005893 -0.000005083 0.000002036 13 6 -0.000001382 -0.000011140 0.000001393 14 6 0.000001175 -0.000007116 -0.000001159 15 6 -0.000002281 0.000004126 -0.000003489 16 6 -0.000023349 0.000008597 -0.000000048 17 6 0.000028902 -0.000005803 -0.000004814 18 6 -0.000042266 0.000006876 -0.000007501 19 6 -0.034525229 0.020260816 -0.030904879 20 6 0.000093258 -0.000048355 0.000083954 21 6 -0.000079824 0.000050974 -0.000152907 22 6 0.000460830 -0.000214244 -0.000206657 23 6 -0.001132650 0.000663924 -0.001017634 24 6 -0.000087140 -0.000008217 0.000546439 25 6 -0.000143826 0.000079191 -0.000052034 26 6 0.000005323 0.000004283 0.000004053 27 6 -0.000001425 0.000000070 -0.000001755 28 6 -0.000005947 0.000002377 0.000004226 29 6 0.000002090 -0.000000258 -0.000000545 30 6 -0.000000443 0.000000279 0.000000110 31 6 -0.000001690 0.000000175 0.000001304 32 1 -0.000001050 0.000001251 0.000001205 33 1 -0.000001106 0.000000366 0.000001059 34 1 -0.000004690 -0.000003554 0.000015445 35 1 0.000003279 0.000002749 0.000001464 36 1 0.000003219 -0.000001377 -0.000003834 37 1 -0.000013817 0.000006376 -0.000014379 38 1 -0.000011251 0.000002226 0.000018182 39 1 0.000014708 -0.000004057 -0.000013671 40 1 -0.000014810 0.000006464 -0.000006583 41 1 0.000000125 0.000000867 0.000001917 42 1 0.000000909 0.000000673 0.000000022 43 1 0.000000244 -0.000000095 -0.000000344 44 1 -0.000000129 -0.000000716 -0.000001141 45 1 -0.000001959 -0.000001300 -0.000001448 46 1 0.000000764 -0.000000520 0.000001017 47 1 0.000001090 0.000000750 0.000000192 48 1 0.000002040 -0.000001594 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.035481550 RMS 0.006044992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971079 RMS 0.003224543 Search for a local minimum. Step number 178 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63004 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86060 -0.00001 0.00000 -0.00001 -0.00001 1.86059 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 -0.00001 0.00000 -0.00001 -0.00001 1.91483 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15486 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99052 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10783 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08016 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10438 0.00000 0.00000 0.00000 0.00000 -3.10438 D5 1.19051 -0.00000 0.00000 -0.00000 -0.00000 1.19051 D6 -0.92756 0.00000 0.00000 0.00000 0.00000 -0.92756 D7 -3.03105 -0.00000 0.00000 -0.00000 -0.00000 -3.03105 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10621 0.00000 0.00000 0.00000 0.00000 0.10621 D14 -1.58778 0.00000 0.00000 0.00000 0.00000 -1.58777 D15 2.55522 0.00000 0.00000 0.00000 0.00000 2.55522 D16 0.50296 0.00000 0.00000 0.00000 0.00000 0.50296 D17 1.42460 0.00000 0.00000 0.00000 0.00000 1.42461 D18 -0.71558 0.00000 0.00000 0.00000 0.00000 -0.71558 D19 -2.76784 0.00000 0.00000 0.00000 0.00000 -2.76784 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88149 0.00000 0.00000 0.00000 0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00793 D32 -1.16128 0.00000 0.00000 0.00000 0.00000 -1.16128 D33 3.01140 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14534 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96863 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17264 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04907 0.00000 0.00000 0.00000 0.00000 -0.04907 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02709 0.00000 0.00000 0.00000 0.00000 2.02709 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15165 0.00000 0.00000 0.00000 0.00000 -2.15165 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99809 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08690 -0.00000 0.00000 -0.00000 -0.00000 -1.08690 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 -0.00000 0.00000 -0.00000 -0.00000 -1.10013 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33616 0.00001 0.00000 0.00001 0.00001 2.33617 D64 -0.80290 0.00001 0.00000 0.00001 0.00001 -0.80289 D65 -1.81533 0.00001 0.00000 0.00001 0.00001 -1.81532 D66 1.32880 0.00001 0.00000 0.00001 0.00001 1.32880 D67 0.27360 0.00001 0.00000 0.00001 0.00001 0.27361 D68 -2.86545 0.00001 0.00000 0.00001 0.00001 -2.86545 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09573 0.00000 0.00000 0.00000 0.00000 3.09573 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 D74 -0.29436 0.00000 0.00000 0.00000 0.00000 -0.29436 D75 -0.30970 0.00000 0.00000 0.00000 0.00000 -0.30970 D76 2.83243 0.00000 0.00000 0.00000 0.00000 2.83243 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12850 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10399 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 0.00000 0.00000 0.00000 0.00000 -3.11079 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09793 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.971301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998051 7.962689 6.676568 2 9 0 -2.063751 10.764204 2.812051 3 9 0 2.428824 9.543785 0.019646 4 8 0 1.047204 8.399766 4.456370 5 7 0 1.088356 11.116742 5.117336 6 7 0 2.050978 10.815559 6.012664 7 7 0 2.794863 12.357061 4.528902 8 7 0 -0.522729 7.364990 6.468750 9 7 0 3.816477 4.331153 11.958612 10 6 0 3.047993 11.587389 5.618578 11 6 0 1.553070 12.026183 4.237360 12 6 0 -0.156604 10.396736 5.118876 13 6 0 -0.093854 9.162142 4.175723 14 6 0 -1.386092 8.299118 4.349935 15 6 0 -1.353815 7.072928 3.430703 16 6 0 -1.511765 7.858362 5.779732 17 6 0 -2.203099 7.296246 8.044233 18 6 0 -0.885364 7.047591 7.757207 19 6 0 3.018676 4.799437 11.244302 20 6 0 0.115862 6.480802 8.667215 21 6 0 -0.085958 6.465559 10.054494 22 6 0 0.860667 5.913286 10.902557 23 6 0 2.039212 5.369872 10.371950 24 6 0 2.256198 5.390944 8.987829 25 6 0 1.301014 5.942286 8.147378 26 6 0 0.035750 9.647540 2.741035 27 6 0 1.180623 9.352754 2.001571 28 6 0 1.317844 9.841554 0.709786 29 6 0 0.344656 10.630101 0.110796 30 6 0 -0.802653 10.931843 0.838543 31 6 0 -0.936649 10.439902 2.127574 32 1 0 3.993223 11.599847 6.143186 33 1 0 0.957317 12.408752 3.420536 34 1 0 0.910667 8.008396 5.338732 35 1 0 -2.250704 8.920850 4.100014 36 1 0 -2.741390 7.100930 8.960869 37 1 0 -0.981789 6.909537 10.478315 38 1 0 0.703374 5.906508 11.976386 39 1 0 3.171847 4.972716 8.582101 40 1 0 1.460997 5.956189 7.074550 41 1 0 1.963413 8.752928 2.449142 42 1 0 0.489193 10.996762 -0.899735 43 1 0 -1.595827 11.543508 0.421327 44 1 0 -0.966712 11.065649 4.822897 45 1 0 -0.325128 10.071965 6.147397 46 1 0 -0.460485 6.479588 3.636638 47 1 0 -2.237106 6.447694 3.586672 48 1 0 -1.328131 7.382666 2.382653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863732 0.000000 3 F 8.733008 5.428644 0.000000 4 O 4.635127 4.239386 4.785621 0.000000 5 N 5.392399 3.921020 5.500681 2.796521 0.000000 6 N 5.837150 5.213210 6.138114 3.043956 1.348690 7 N 7.581611 5.393598 5.327466 4.326633 2.190163 8 N 2.554926 5.225022 7.419552 2.754111 4.300879 9 N 9.355524 12.634113 13.100993 8.972520 10.014485 10 C 7.128285 5.889326 5.992305 3.938886 2.076760 11 C 6.570724 4.087235 4.971756 3.668074 1.348110 12 C 4.052753 3.015574 5.780494 2.424038 1.438171 13 C 4.015878 2.882134 4.876733 1.400712 2.470772 14 C 2.850406 2.983447 5.903743 2.437702 3.827637 15 C 3.745775 3.809496 5.661165 2.928717 5.016110 16 C 1.739035 4.189956 7.179657 2.931336 4.220952 17 C 1.716567 6.278684 9.534156 4.965379 5.830659 18 C 2.543351 6.297331 8.779788 4.056935 5.236648 19 C 8.189711 11.511401 12.200395 7.932534 9.009671 20 C 3.981849 7.575038 9.461084 4.720280 5.919403 21 C 4.704473 8.651184 10.793413 6.030274 6.883897 22 C 6.078548 9.876230 11.579179 6.911636 7.784381 23 C 6.764064 10.153088 11.168865 6.720002 7.844846 24 C 6.289907 9.256031 9.884543 5.572145 7.009232 25 C 4.972652 7.939663 8.961181 4.441528 6.000114 26 C 5.247007 2.379051 3.625400 2.349969 2.985521 27 C 6.422553 3.629743 2.350005 2.636669 3.581642 28 C 7.599971 4.087296 1.341356 4.023541 4.594047 29 C 7.835696 3.621490 2.352051 4.934772 5.084816 30 C 6.907835 2.348022 3.611058 4.787698 4.681685 31 C 5.574881 1.357954 4.070970 3.677107 3.673885 32 H 7.898818 6.962880 6.646238 4.665287 3.118335 33 H 6.783373 3.493086 4.683954 4.141618 2.136724 34 H 4.131582 4.777631 5.740635 0.974873 3.121283 35 H 2.848724 2.256491 6.239826 3.357784 4.123858 36 H 2.454901 7.189349 10.613393 6.027515 6.750292 37 H 4.430319 8.648740 11.311733 6.526977 7.122231 38 H 6.783546 10.734953 12.616282 7.930019 8.622141 39 H 7.116083 9.708054 9.734598 5.768921 7.354902 40 H 4.905868 7.328694 7.973656 3.605157 5.531803 41 H 6.565952 4.516080 2.597020 2.234529 3.670503 42 H 8.875068 4.510982 2.592020 5.978596 6.048018 43 H 7.342788 2.557700 4.511990 5.757630 5.425815 44 H 4.146178 2.310383 6.075932 3.361121 2.076682 45 H 3.445806 3.824466 6.738884 2.745746 2.037283 46 H 4.228475 4.648477 5.551579 2.575300 5.108285 47 H 3.524444 4.388889 6.639303 3.918374 5.933097 48 H 4.643572 3.487165 4.936491 3.313157 5.221228 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328789 6.300016 0.000000 9 N 8.973227 10.984511 7.627021 0.000000 10 C 1.321009 1.357890 5.594775 9.666414 0.000000 11 C 2.205726 1.317773 5.569090 11.133473 2.082090 12 C 2.418199 3.591949 3.338816 9.967881 3.454967 13 C 3.272376 4.321681 2.944770 9.960046 4.223134 14 C 4.572810 5.829178 2.471309 10.035110 5.664212 15 C 5.680354 6.807322 3.163184 10.342847 6.674060 16 C 4.635990 6.352158 1.302442 8.888753 5.892623 17 C 5.883027 7.934042 2.304455 7.768490 7.202200 18 C 5.085579 7.221946 1.375633 6.865722 6.376112 19 C 8.031201 10.112584 6.475300 1.168766 8.816230 20 C 5.438882 7.670274 2.454147 5.398966 6.630899 21 C 6.310735 8.575610 3.722540 4.838425 7.465396 22 C 7.025680 9.267515 4.866197 3.514997 8.056071 23 C 6.975601 9.139640 5.077303 2.599058 7.891115 24 C 6.190329 8.288485 4.238520 3.518974 7.097516 25 C 5.372917 7.514938 2.857957 4.842397 6.427594 26 C 4.016089 4.260361 4.406563 11.292546 4.595310 27 C 4.357314 4.244883 5.177674 11.458920 4.643641 28 C 5.441203 4.805726 6.533510 12.772774 5.489772 29 C 6.146379 5.339060 7.199784 13.860051 6.209677 30 C 5.910013 5.347159 6.670835 13.731766 6.173001 31 C 4.915379 4.833845 5.335937 12.512327 5.420444 32 H 2.098681 2.148337 6.199503 9.310442 1.081124 33 H 3.233185 2.146560 6.076322 12.096327 3.142761 34 H 3.103975 4.808005 1.935339 8.111020 4.177998 35 H 5.074704 6.119578 3.319263 10.937713 6.123125 36 H 6.742193 8.827193 3.347064 7.724230 8.050850 37 H 6.663087 8.906971 4.061377 5.644705 7.857385 38 H 7.840969 10.072189 5.827911 3.489050 8.842589 39 H 6.480522 8.432028 4.882532 3.496852 7.249256 40 H 5.008907 7.016458 2.507366 5.660662 6.028998 41 H 4.118349 4.243404 4.925903 10.649693 4.388144 42 H 7.088953 6.052819 8.276976 14.860627 7.027424 43 H 6.715069 6.067306 7.428519 14.643089 6.969822 44 H 3.253389 3.987934 4.074412 10.915620 4.125915 45 H 2.493384 4.192319 2.733136 9.158604 3.735520 46 H 5.545592 6.777766 2.967941 9.600178 6.505931 47 H 6.584174 7.818512 3.476621 10.545852 7.647051 48 H 6.031593 6.808088 4.164754 11.290603 6.877599 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304374 1.554895 0.000000 14 C 4.747880 2.550081 1.563663 0.000000 15 C 5.799605 3.915476 2.550956 1.532832 0.000000 16 C 5.398412 2.952378 2.506623 1.501459 2.481893 17 C 7.139565 4.728519 4.784961 3.914216 4.696362 18 C 6.566708 4.325350 4.233775 3.664226 4.351865 19 C 10.172074 8.884424 8.870504 8.898429 9.237952 20 C 7.241577 5.291454 5.235177 4.919456 5.470980 21 C 8.212551 6.310266 6.467733 6.131417 6.771334 22 C 9.070379 7.388311 7.531035 7.326458 7.878915 23 C 9.065098 7.595114 7.571296 7.521825 7.911633 24 C 8.190711 6.771142 6.549889 6.575242 6.836879 25 C 7.236406 5.580197 5.299734 5.214956 5.529330 26 C 3.193617 2.500485 1.520111 2.535436 3.005854 27 C 3.504953 3.549037 2.527362 3.634968 3.696404 28 C 4.155926 4.682126 3.803578 4.789683 4.712371 29 C 4.520823 5.038510 4.344056 5.138022 5.153646 30 C 4.277729 4.361763 3.843307 4.427360 4.681271 31 C 3.628524 3.091637 2.556929 3.118307 3.634376 32 H 3.125425 4.440467 5.149516 6.561067 7.512748 33 H 1.080963 2.858914 3.495103 4.821249 5.814848 34 H 4.215248 2.625181 1.921662 2.517408 3.105407 35 H 4.912296 2.757096 2.171625 1.093876 2.160372 36 H 8.063004 5.683693 5.844285 4.953100 5.701657 37 H 8.459024 6.447098 6.751691 6.296939 7.059316 38 H 9.902773 8.241793 8.490293 8.261550 8.866863 39 H 8.440889 7.245171 6.901614 7.053439 7.171430 40 H 6.700966 5.114660 4.593353 4.584622 4.737920 41 H 3.752373 3.784713 2.716778 3.877904 3.845759 42 H 5.346147 6.082825 5.428263 6.192981 6.127466 43 H 4.970980 5.045139 4.692794 5.099414 5.394535 44 H 2.759488 1.091477 2.191815 2.837828 4.246161 45 H 3.315846 1.091665 2.183751 2.738522 4.175267 46 H 5.931272 4.199217 2.760639 2.162460 1.092016 47 H 6.775571 4.719224 3.508381 2.175906 1.093365 48 H 5.770919 4.236038 2.811597 2.171047 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227137 1.371364 0.000000 19 C 7.729388 6.613731 5.696977 0.000000 20 C 3.589485 2.535870 1.466908 4.230212 0.000000 21 C 4.716611 3.035371 2.501067 3.718919 1.401965 22 C 5.971189 4.412399 3.772068 2.452438 2.423543 23 C 6.315892 5.208300 4.266704 1.430295 2.799921 24 C 5.529700 4.940231 3.758766 2.454164 2.423143 25 C 4.145941 3.758012 2.480762 3.721210 1.401718 26 C 3.850927 6.218113 5.724523 10.232668 6.719692 27 C 4.874080 7.224442 6.535245 10.466097 7.335710 28 C 6.135478 8.524655 7.894713 11.802194 8.721244 29 C 6.577664 8.974690 8.533166 12.849201 9.512168 30 C 5.862122 8.191507 7.934871 12.668416 9.052268 31 C 4.509252 6.818600 6.572912 11.426905 7.716810 32 H 6.666011 7.780063 6.865036 8.556676 6.899948 33 H 5.689307 7.583173 7.137523 11.106853 7.960922 34 H 2.466814 4.185980 3.161945 7.043924 3.747540 35 H 2.120463 4.265966 4.329933 9.787403 5.693312 36 H 3.493611 1.080800 2.212799 6.609788 2.938483 37 H 4.822638 2.750618 2.726314 4.587263 2.160726 38 H 6.864044 5.083383 4.650551 2.668741 3.409632 39 H 6.173853 5.880318 4.631039 2.672227 3.408902 40 H 3.759273 4.020154 2.676301 4.599051 2.149695 41 H 4.895910 7.126484 6.260931 9.700438 6.873167 42 H 7.646480 10.046731 9.613948 13.866605 10.585830 43 H 6.503835 8.747383 8.633260 13.561450 9.826269 44 H 3.391063 5.110191 4.976101 9.817493 6.080425 45 H 2.538370 3.850893 3.471627 8.059715 4.409128 46 H 2.756639 4.809421 4.181177 8.532527 5.063485 47 H 2.706588 4.537736 4.424980 9.432884 5.599061 48 H 3.435135 5.729444 5.403161 10.202776 6.511083 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788955 2.426217 1.401185 0.000000 25 C 2.415491 2.790297 2.412740 1.386619 0.000000 26 C 7.976622 9.013079 8.974584 7.878543 6.675204 27 C 8.648103 9.547767 9.309337 8.103123 7.029703 28 C 10.034519 10.933109 10.671163 9.445339 8.397759 29 C 10.789159 11.788839 11.654733 10.483533 9.352907 30 C 10.266211 11.368242 11.397261 10.318381 9.096162 31 C 8.908149 10.035981 10.125743 9.096667 7.840518 32 H 7.635376 8.049938 7.779023 7.046967 6.578205 33 H 8.967684 9.908636 9.951808 9.051600 8.017253 34 H 5.060832 5.945430 5.793850 4.688008 3.508514 35 H 6.794881 8.062299 8.387491 7.527492 6.153674 36 H 2.941263 4.260923 5.276539 5.282108 4.283136 37 H 1.085934 2.137088 3.392393 3.874563 3.402945 38 H 2.151570 1.085309 2.155610 3.407131 3.875533 39 H 3.874251 3.407453 2.155030 1.085331 2.151527 40 H 3.395968 3.875033 3.398669 2.147669 1.084781 41 H 8.202033 8.985535 8.615201 7.358198 6.388143 42 H 11.868349 12.855886 12.693121 11.502670 10.395048 43 H 10.993779 12.148661 12.261411 11.228406 9.972826 44 H 7.021834 8.176089 8.501143 7.741840 6.514876 45 H 5.322478 6.427462 6.748824 6.053367 4.868112 46 H 6.428790 7.406735 7.269414 6.099242 4.872202 47 H 6.816193 7.962661 8.092503 7.104858 5.794288 48 H 7.825677 8.918447 8.900518 7.774492 6.497627 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572049 5.487542 6.306432 7.116331 7.182332 33 H 2.989197 3.376752 3.750820 3.807011 3.456218 34 H 3.193792 3.607883 4.995338 5.875799 5.633268 35 H 2.757313 4.045245 5.007582 5.056807 4.096113 36 H 7.272143 8.299682 9.595247 10.015115 9.187317 37 H 8.270281 9.082980 10.455104 11.094481 10.446830 38 H 9.986628 10.564152 11.949830 12.776276 12.311525 39 H 8.112160 8.151876 9.440141 10.571756 10.548485 40 H 5.868283 6.111495 7.458335 8.460823 8.292709 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711109 3.937631 4.861614 4.910528 3.989975 45 H 3.451619 4.469052 5.685074 6.099236 5.399199 46 H 3.329305 3.690767 4.799138 5.505140 5.269629 47 H 4.014971 4.757393 5.694947 6.019944 5.451372 48 H 2.668007 3.212525 3.980678 4.301788 3.906029 31 32 33 34 35 31 C 0.000000 32 H 6.463300 0.000000 33 H 3.022454 4.157388 0.000000 34 H 4.431290 4.800815 4.800499 0.000000 35 H 2.815098 7.094942 4.787332 3.515859 0.000000 36 H 7.816632 8.575232 8.517552 5.223111 5.213521 37 H 9.066443 8.095870 9.154985 5.586072 6.807221 38 H 10.965419 8.789963 10.749243 6.965583 8.935886 39 H 9.403764 7.109278 9.318827 4.984750 8.067275 40 H 7.094008 6.255436 7.432434 2.743625 5.604802 41 H 3.370407 5.086358 3.914190 3.164227 4.529057 42 H 3.392303 7.889529 4.569201 6.930111 6.067449 43 H 2.136292 7.998771 4.032673 6.554419 4.565078 44 H 2.767170 5.160376 2.733574 3.624560 2.602184 45 H 4.082684 4.580677 3.813268 2.537607 3.037217 46 H 4.264750 7.234318 6.100152 2.667290 3.062575 47 H 4.444983 8.479237 6.765069 3.926065 2.525907 48 H 3.092736 7.761639 5.618008 3.760607 2.483240 36 37 38 39 40 36 H 0.000000 37 H 2.331409 0.000000 38 H 4.731424 2.467804 0.000000 39 H 6.295962 4.959798 4.299593 0.000000 40 H 4.746440 4.296708 4.960288 2.483333 0.000000 41 H 8.201637 8.748710 10.022882 7.305033 5.428495 42 H 11.083577 12.179048 13.847420 11.549501 9.483722 43 H 9.693947 11.090255 13.060685 11.511050 9.210195 44 H 5.999274 7.018351 8.976543 8.269409 6.088538 45 H 4.751946 5.402685 7.237814 6.645221 4.581426 46 H 5.825464 6.874967 8.440046 6.318394 3.973069 47 H 5.437189 7.020248 8.906549 7.509105 5.107136 48 H 6.734212 8.116869 9.916944 8.030618 5.641628 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423688 5.905330 4.471908 0.000000 45 H 4.544707 7.154050 6.047148 1.775764 0.000000 46 H 3.528952 6.471895 6.104959 4.763973 4.384907 47 H 4.924676 6.946551 6.033073 4.946480 4.832010 48 H 3.565992 5.209455 4.607718 4.432808 4.734094 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772242 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342983 0.0740149 0.0660857 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0386571646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9842911224 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000241 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245594 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001918 -0.000011504 0.000004067 2 9 -0.000000774 -0.000001167 0.000000549 3 9 -0.000000634 0.000001437 0.000001856 4 8 -0.000003360 -0.000007425 0.000000695 5 7 -0.000003743 0.000002261 0.000002009 6 7 0.000000406 -0.000002321 -0.000000028 7 7 -0.000002807 -0.000000171 0.000000740 8 7 0.000002055 -0.000001080 -0.000000467 9 7 -0.009856874 0.005784785 -0.008823048 10 6 -0.000000369 0.000000606 0.000001351 11 6 -0.000000256 0.000002009 -0.000000127 12 6 0.000000373 -0.000001193 0.000000186 13 6 0.000003232 -0.000001744 -0.000000955 14 6 -0.000000398 -0.000003549 -0.000003743 15 6 -0.000004133 -0.000001509 -0.000000335 16 6 0.000008496 0.000000121 0.000000470 17 6 -0.000006441 0.000006522 0.000002304 18 6 0.000011036 -0.000006054 0.000000370 19 6 0.009590487 -0.005628439 0.008586951 20 6 -0.000025677 0.000014868 -0.000023268 21 6 0.000018503 -0.000021230 0.000041339 22 6 -0.000128522 0.000060034 0.000057409 23 6 0.000314316 -0.000184557 0.000282987 24 6 0.000024248 0.000002502 -0.000151481 25 6 0.000043600 -0.000014475 0.000015238 26 6 0.000002071 0.000003749 0.000000817 27 6 -0.000000109 -0.000001873 -0.000000160 28 6 0.000002749 0.000000359 -0.000000655 29 6 0.000000182 0.000000342 0.000000248 30 6 0.000000613 -0.000000189 -0.000000213 31 6 0.000000933 -0.000000040 -0.000000516 32 1 -0.000001285 0.000001221 0.000001288 33 1 -0.000000946 0.000001007 0.000000825 34 1 0.000004380 0.000007178 -0.000001147 35 1 0.000002739 0.000004171 0.000001612 36 1 -0.000001426 0.000000017 0.000000149 37 1 0.000002291 -0.000004151 0.000003541 38 1 0.000001843 -0.000001452 -0.000005227 39 1 -0.000003557 0.000002221 0.000004360 40 1 0.000004319 -0.000002555 0.000001944 41 1 0.000001146 0.000001252 0.000000249 42 1 0.000000899 0.000000616 0.000000337 43 1 0.000000425 -0.000000150 -0.000000194 44 1 -0.000000844 -0.000001103 -0.000001555 45 1 -0.000000771 0.000001690 0.000000774 46 1 0.000000922 -0.000000380 -0.000000200 47 1 0.000000820 -0.000000696 -0.000001722 48 1 0.000001762 0.000000042 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856874 RMS 0.001679384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438294 RMS 0.000895824 Search for a local minimum. Step number 179 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313833 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24382 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86059 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15485 0.00000 0.00000 0.00001 0.00001 2.15486 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99052 0.00001 0.00000 0.00002 0.00002 1.99054 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10438 -0.00000 0.00000 -0.00000 -0.00000 -3.10438 D5 1.19051 -0.00000 0.00000 -0.00001 -0.00001 1.19050 D6 -0.92756 -0.00000 0.00000 -0.00002 -0.00002 -0.92757 D7 -3.03105 -0.00000 0.00000 -0.00001 -0.00001 -3.03106 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10621 0.00000 0.00000 0.00000 0.00000 0.10621 D14 -1.58777 0.00000 0.00000 0.00001 0.00001 -1.58777 D15 2.55522 0.00000 0.00000 0.00001 0.00001 2.55523 D16 0.50296 0.00000 0.00000 0.00001 0.00001 0.50297 D17 1.42461 0.00000 0.00000 0.00000 0.00000 1.42461 D18 -0.71558 0.00000 0.00000 0.00000 0.00000 -0.71558 D19 -2.76784 0.00000 0.00000 0.00000 0.00000 -2.76784 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13216 0.00000 0.00000 0.00000 0.00000 3.13217 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88149 -0.00000 0.00000 -0.00000 -0.00000 0.88149 D31 3.00793 0.00000 0.00000 0.00000 0.00000 3.00794 D32 -1.16128 -0.00000 0.00000 -0.00000 -0.00000 -1.16128 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14534 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04907 0.00000 0.00000 0.00000 0.00000 -0.04907 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02709 0.00000 0.00000 0.00000 0.00000 2.02709 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15165 0.00000 0.00000 0.00000 0.00000 -2.15165 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09734 D56 -1.08690 0.00000 0.00000 0.00001 0.00001 -1.08690 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12085 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08381 D61 -1.10013 0.00000 0.00000 0.00000 0.00000 -1.10012 D62 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33617 0.00001 0.00000 0.00002 0.00002 2.33619 D64 -0.80289 0.00000 0.00000 0.00002 0.00002 -0.80288 D65 -1.81532 0.00001 0.00000 0.00003 0.00003 -1.81530 D66 1.32880 0.00001 0.00000 0.00002 0.00002 1.32882 D67 0.27361 0.00001 0.00000 0.00002 0.00002 0.27363 D68 -2.86545 0.00000 0.00000 0.00002 0.00002 -2.86543 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09573 0.00000 0.00000 0.00000 0.00000 3.09573 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84670 0.00001 0.00000 0.00003 0.00003 2.84673 D74 -0.29436 0.00001 0.00000 0.00003 0.00003 -0.29433 D75 -0.30970 0.00001 0.00000 0.00003 0.00003 -0.30967 D76 2.83243 0.00001 0.00000 0.00003 0.00003 2.83246 D77 3.12850 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10399 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 -0.00000 0.00000 -0.00000 -0.00000 -3.11079 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02888 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 -0.00000 0.00000 -0.00000 -0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033028 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997509 7.962206 6.677174 2 9 0 -2.063671 10.763828 2.812658 3 9 0 2.428709 9.543714 0.019810 4 8 0 1.047581 8.399581 4.456661 5 7 0 1.088619 11.116550 5.117645 6 7 0 2.051339 10.815408 6.012885 7 7 0 2.795001 12.356972 4.529076 8 7 0 -0.522152 7.364691 6.469185 9 7 0 3.798999 4.341997 11.942112 10 6 0 3.048275 11.587300 5.618720 11 6 0 1.553202 12.026030 4.237639 12 6 0 -0.156293 10.396471 5.119290 13 6 0 -0.093551 9.161888 4.176121 14 6 0 -1.385726 8.298783 4.350438 15 6 0 -1.353454 7.072601 3.431193 16 6 0 -1.511262 7.858000 5.780239 17 6 0 -2.202441 7.295810 8.044777 18 6 0 -0.884699 7.047255 7.757655 19 6 0 3.019192 4.799638 11.244020 20 6 0 0.116599 6.480538 8.667576 21 6 0 -0.085211 6.465257 10.054930 22 6 0 0.861400 5.913092 10.902955 23 6 0 2.040123 5.369731 10.372169 24 6 0 2.257094 5.390856 8.987842 25 6 0 1.301814 5.942131 8.147578 26 6 0 0.035893 9.647301 2.741426 27 6 0 1.180715 9.352590 2.001851 28 6 0 1.317780 9.841408 0.710057 29 6 0 0.344485 10.629899 0.111166 30 6 0 -0.802773 10.931564 0.839025 31 6 0 -0.936614 10.439605 2.128066 32 1 0 3.993551 11.599805 6.143243 33 1 0 0.957356 12.408577 3.420874 34 1 0 0.911158 8.008207 5.339031 35 1 0 -2.250394 8.920469 4.100596 36 1 0 -2.740664 7.100446 8.961445 37 1 0 -0.981070 6.909147 10.478774 38 1 0 0.704147 5.906272 11.976780 39 1 0 3.172746 4.972730 8.582041 40 1 0 1.461704 5.956102 7.074739 41 1 0 1.963585 8.752810 2.449342 42 1 0 0.488902 10.996576 -0.899375 43 1 0 -1.596026 11.543183 0.421890 44 1 0 -0.966469 11.065336 4.823388 45 1 0 -0.324705 10.071684 6.147825 46 1 0 -0.460073 6.479310 3.637050 47 1 0 -2.236697 6.447314 3.587227 48 1 0 -1.327873 7.382353 2.383146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863704 0.000000 3 F 8.733012 5.428642 0.000000 4 O 4.635162 4.239374 4.785624 0.000000 5 N 5.392445 3.921009 5.500689 2.796517 0.000000 6 N 5.837200 5.213196 6.138124 3.043942 1.348692 7 N 7.581653 5.393596 5.327482 4.326623 2.190159 8 N 2.554932 5.224998 7.419580 2.754145 4.300894 9 N 9.328344 12.607844 13.079635 8.947976 9.990700 10 C 7.128333 5.889318 5.992320 3.938871 2.076759 11 C 6.570766 4.087236 4.971769 3.668073 1.348110 12 C 4.052796 3.015558 5.780496 2.424038 1.438167 13 C 4.015902 2.882119 4.876731 1.400713 2.470769 14 C 2.850408 2.983425 5.903737 2.437709 3.827637 15 C 3.745758 3.809482 5.661156 2.928725 5.016111 16 C 1.739046 4.189932 7.179662 2.931355 4.220967 17 C 1.716553 6.278652 9.534186 4.965433 5.830714 18 C 2.543332 6.297291 8.779819 4.056976 5.236678 19 C 8.188933 11.510644 12.199910 7.931903 9.009049 20 C 3.981798 7.574973 9.461118 4.720303 5.919412 21 C 4.704420 8.651157 10.793532 6.030377 6.883980 22 C 6.078427 9.876162 11.579323 6.911729 7.784434 23 C 6.763997 10.153009 11.168906 6.719997 7.844827 24 C 6.289824 9.255848 9.884395 5.571979 7.009089 25 C 4.972622 7.939560 8.961133 4.441460 6.000046 26 C 5.247017 2.379049 3.625395 2.349968 2.985523 27 C 6.422567 3.629744 2.350001 2.636673 3.581649 28 C 7.599974 4.087298 1.341352 4.023545 4.594055 29 C 7.835685 3.621492 2.352049 4.934773 5.084820 30 C 6.907817 2.348026 3.611055 4.787696 4.681685 31 C 5.574870 1.357956 4.070966 3.677103 3.673882 32 H 7.898869 6.962872 6.646253 4.665269 3.118335 33 H 6.783411 3.493097 4.683968 4.141624 2.136726 34 H 4.131636 4.777615 5.740631 0.974864 3.121266 35 H 2.848720 2.256462 6.239812 3.357789 4.123854 36 H 2.454892 7.189316 10.613426 6.027573 6.750356 37 H 4.430252 8.648695 11.311829 6.527072 7.122328 38 H 6.783432 10.734886 12.616427 7.930115 8.622212 39 H 7.116006 9.707865 9.734438 5.768743 7.354736 40 H 4.905822 7.328562 7.973587 3.605055 5.531694 41 H 6.565979 4.516080 2.597016 2.234539 3.670514 42 H 8.875053 4.510986 2.592019 5.978598 6.048024 43 H 7.342760 2.557706 4.511988 5.757627 5.425814 44 H 4.146211 2.310366 6.075930 3.361121 2.076680 45 H 3.445865 3.824448 6.738888 2.745748 2.037278 46 H 4.228465 4.648466 5.551581 2.575310 5.108288 47 H 3.524415 4.388870 6.639289 3.918385 5.933100 48 H 4.643553 3.487155 4.936471 3.313156 5.221222 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328800 6.300031 0.000000 9 N 8.950704 10.963619 7.600128 0.000000 10 C 1.321009 1.357891 5.594789 9.645895 0.000000 11 C 2.205730 1.317771 5.569109 11.110665 2.082092 12 C 2.418193 3.591943 3.338826 9.942429 3.454961 13 C 3.272367 4.321675 2.944785 9.934481 4.223125 14 C 4.572805 5.829175 2.471311 10.008548 5.664207 15 C 5.680348 6.807319 3.163191 10.316962 6.674054 16 C 4.636001 6.352169 1.302436 8.861705 5.892634 17 C 5.883094 7.934099 2.304475 7.741545 7.202267 18 C 5.085618 7.221981 1.375631 6.838504 6.376154 19 C 8.030629 10.112074 6.474539 1.142307 8.815736 20 C 5.438906 7.670299 2.454109 5.371779 6.630932 21 C 6.310846 8.575721 3.722561 4.812149 7.465522 22 C 7.025770 9.267618 4.866176 3.489652 8.056190 23 C 6.975591 9.139645 5.077243 2.571887 7.891122 24 C 6.190191 8.288348 4.238380 3.493607 7.097385 25 C 5.372851 7.514875 2.857889 4.816103 6.427533 26 C 4.016085 4.260362 4.406576 11.267646 4.595308 27 C 4.357318 4.244890 5.177700 11.435482 4.643646 28 C 5.441211 4.805741 6.533532 12.749864 5.489784 29 C 6.146385 5.339076 7.199795 13.836281 6.209689 30 C 5.910015 5.347171 6.670835 13.706832 6.173009 31 C 4.915375 4.833849 5.335935 12.486888 5.420444 32 H 2.098681 2.148339 6.199517 9.291960 1.081124 33 H 3.233189 2.146558 6.076343 12.072952 3.142764 34 H 3.103944 4.807977 1.935391 8.085877 4.177966 35 H 5.074697 6.119571 3.319260 10.910864 6.123118 36 H 6.742272 8.827262 3.347086 7.698091 8.050931 37 H 6.663223 8.907099 4.061395 5.619668 7.857535 38 H 7.841083 10.072313 5.827897 3.467891 8.842734 39 H 6.480355 8.431859 4.882408 3.475643 7.249089 40 H 5.008798 7.016354 2.507290 5.635566 6.028896 41 H 4.118355 4.243410 4.925942 10.627168 4.388148 42 H 7.088962 6.052838 8.276987 14.837250 7.027440 43 H 6.715069 6.067318 7.428511 14.617760 6.969829 44 H 3.253388 3.987931 4.074413 10.889867 4.125914 45 H 2.493375 4.192309 2.733143 9.132799 3.735510 46 H 5.545586 6.777767 2.967953 9.575065 6.505927 47 H 6.584171 7.818511 3.476626 10.519795 7.647048 48 H 6.031579 6.808079 4.164759 11.265097 6.877586 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304375 1.554896 0.000000 14 C 4.747883 2.550085 1.563666 0.000000 15 C 5.799609 3.915479 2.550959 1.532833 0.000000 16 C 5.398429 2.952394 2.506636 1.501460 2.481889 17 C 7.139617 4.728561 4.784993 3.914220 4.696355 18 C 6.566740 4.325366 4.233789 3.664216 4.351855 19 C 10.171491 8.883725 8.869814 8.897685 9.237243 20 C 7.241592 5.291440 5.235167 4.919418 5.470951 21 C 8.212641 6.310312 6.467788 6.131426 6.771351 22 C 9.070449 7.388313 7.531063 7.326430 7.878913 23 C 9.065090 7.595070 7.571263 7.521770 7.911591 24 C 8.190569 6.770991 6.549723 6.575081 6.836714 25 C 7.236342 5.580121 5.299656 5.214878 5.529258 26 C 3.193624 2.500486 1.520109 2.535433 3.005852 27 C 3.504965 3.549043 2.527365 3.634967 3.696401 28 C 4.155940 4.682129 3.803578 4.789678 4.712364 29 C 4.520836 5.038509 4.344052 5.138011 5.153634 30 C 4.277739 4.361758 3.843300 4.427346 4.681259 31 C 3.628530 3.091632 2.556921 3.118294 3.634366 32 H 3.125427 4.440462 5.149506 6.561061 7.512740 33 H 1.080963 2.858917 3.495111 4.821258 5.814860 34 H 4.215232 2.625174 1.921660 2.517424 3.105426 35 H 4.912294 2.757096 2.171626 1.093877 2.160375 36 H 8.063065 5.683741 5.844320 4.953106 5.701650 37 H 8.459125 6.447151 6.751738 6.296931 7.059305 38 H 9.902860 8.241808 8.490326 8.261523 8.866853 39 H 8.440722 7.245006 6.901440 7.053280 7.171274 40 H 6.700861 5.114545 4.593242 4.584520 4.737838 41 H 3.752385 3.784723 2.716785 3.877911 3.845762 42 H 5.346161 6.082823 5.428259 6.192969 6.127453 43 H 4.970988 5.045131 4.692787 5.099397 5.394521 44 H 2.759489 1.091478 2.191815 2.837829 4.246163 45 H 3.315843 1.091665 2.183753 2.738529 4.175274 46 H 5.931281 4.199223 2.760645 2.162461 1.092016 47 H 6.775577 4.719231 3.508387 2.175909 1.093365 48 H 5.770917 4.236035 2.811593 2.171043 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227119 1.371372 0.000000 19 C 7.728615 6.612979 5.696218 0.000000 20 C 3.589435 2.535842 1.466876 4.229484 0.000000 21 C 4.716602 3.035325 2.501075 3.718272 1.402039 22 C 5.971131 4.412280 3.772016 2.451973 2.423560 23 C 6.315824 5.208252 4.266656 1.429583 2.799905 24 C 5.529559 4.940210 3.758708 2.453706 2.423158 25 C 4.145870 3.758034 2.480762 3.720568 1.401789 26 C 3.850932 6.218133 5.724534 10.232010 6.719685 27 C 4.874090 7.224475 6.535272 10.465517 7.335729 28 C 6.135482 8.524679 7.894736 11.801637 8.721261 29 C 6.577660 8.974695 8.533172 12.848597 9.512165 30 C 5.862112 8.191498 7.934860 12.667749 9.052242 31 C 4.509244 6.818595 6.572900 11.426209 7.716778 32 H 6.666022 7.780137 6.865083 8.556260 6.899994 33 H 5.689327 7.583218 7.137550 11.106248 7.960930 34 H 2.466849 4.186057 3.162005 7.043268 3.747574 35 H 2.120462 4.265956 4.329912 9.786639 5.693262 36 H 3.493621 1.080802 2.212814 6.609070 2.938469 37 H 4.822619 2.750564 2.726326 4.586690 2.160792 38 H 6.863992 5.083278 4.650515 2.668522 3.409666 39 H 6.173719 5.880306 4.630997 2.672017 3.408935 40 H 3.759184 4.020167 2.676303 4.598487 2.149760 41 H 4.895929 7.126536 6.260977 9.699909 6.873210 42 H 7.646474 10.046733 9.613953 13.866019 10.585829 43 H 6.503819 8.747360 8.633238 13.560757 9.826230 44 H 3.391072 5.110215 4.976101 9.816771 6.080394 45 H 2.538392 3.850947 3.471645 8.058990 4.409107 46 H 2.756636 4.809425 4.181179 8.531857 5.063472 47 H 2.706584 4.537716 4.424963 9.432163 5.599023 48 H 3.435129 5.729434 5.403151 10.202082 6.511055 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789160 2.426593 1.401386 0.000000 25 C 2.415676 2.790503 2.412787 1.386545 0.000000 26 C 7.976680 9.013121 8.974563 7.878374 6.675128 27 C 8.648199 9.547867 9.309348 8.102962 7.029641 28 C 10.034612 10.933212 10.671180 9.445181 8.397699 29 C 10.789222 11.788901 11.654730 10.483368 9.352837 30 C 10.266241 11.368255 11.397231 10.318209 9.096080 31 C 8.908171 10.035979 10.125701 9.096492 7.840432 32 H 7.635521 8.050090 7.779044 7.046849 6.578152 33 H 8.967759 9.908688 9.951796 9.051457 8.017189 34 H 5.060944 5.945523 5.793841 4.687846 3.508450 35 H 6.794864 8.062238 8.387425 7.527337 6.153597 36 H 2.941191 4.260767 5.276499 5.282138 4.283189 37 H 1.085930 2.136996 3.392458 3.874764 3.403109 38 H 2.151524 1.085299 2.155803 3.407499 3.875729 39 H 3.874446 3.407821 2.155227 1.085321 2.151484 40 H 3.396134 3.875236 3.398741 2.147582 1.084778 41 H 8.202161 8.985677 8.615234 7.358048 6.388095 42 H 11.868415 12.855955 12.693123 11.502507 10.394980 43 H 10.993787 12.148646 12.261367 11.228232 9.972739 44 H 7.021850 8.176054 8.501087 7.741690 6.514797 45 H 5.322513 6.427441 6.748767 6.053225 4.868037 46 H 6.428834 7.406772 7.269386 6.099074 4.872133 47 H 6.816187 7.962630 8.092454 7.104710 5.794228 48 H 7.825698 8.918452 8.900479 7.774320 6.497551 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572045 5.487545 6.306443 7.116344 7.182339 33 H 2.989212 3.376770 3.750839 3.807029 3.456235 34 H 3.193786 3.607879 4.995335 5.875794 5.633260 35 H 2.757306 4.045240 5.007569 5.056787 4.096090 36 H 7.272165 8.299718 9.595273 10.015120 9.187306 37 H 8.270324 9.083059 10.455176 11.094521 10.446837 38 H 9.986672 10.564252 11.949933 12.776337 12.311537 39 H 8.111982 8.151703 9.439971 10.571582 10.548305 40 H 5.868176 6.111406 7.458251 8.460727 8.292600 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937635 4.861614 4.910523 3.989967 45 H 3.451621 4.469059 5.685078 6.099235 5.399194 46 H 3.329308 3.690772 4.799141 5.505139 5.269625 47 H 4.014967 4.757388 5.694935 6.019926 5.451353 48 H 2.667998 3.212513 3.980662 4.301771 3.906014 31 32 33 34 35 31 C 0.000000 32 H 6.463300 0.000000 33 H 3.022470 4.157389 0.000000 34 H 4.431281 4.800779 4.800491 0.000000 35 H 2.815078 7.094935 4.787336 3.515872 0.000000 36 H 7.816627 8.575323 8.517602 5.223191 5.213512 37 H 9.066446 8.096046 9.155064 5.586182 6.807185 38 H 10.965417 8.790146 10.749308 6.965680 8.935825 39 H 9.403582 7.109120 9.318660 4.984578 8.067121 40 H 7.093892 6.255344 7.432331 2.743524 5.604701 41 H 3.370408 5.086359 3.914205 3.164228 4.529058 42 H 3.392302 7.889545 4.569217 6.930105 6.067427 43 H 2.136292 7.998779 4.032688 6.554410 4.565052 44 H 2.767163 5.160375 2.733578 3.624556 2.602181 45 H 4.082678 4.580667 3.813268 2.537606 3.037223 46 H 4.264746 7.234310 6.100168 2.667310 3.062577 47 H 4.444969 8.479232 6.765080 3.926091 2.525912 48 H 3.092724 7.761623 5.618015 3.760613 2.483240 36 37 38 39 40 36 H 0.000000 37 H 2.331320 0.000000 38 H 4.731281 2.467739 0.000000 39 H 6.295995 4.959990 4.299969 0.000000 40 H 4.746481 4.296847 4.960481 2.483273 0.000000 41 H 8.201693 8.748821 10.023025 7.304866 5.428422 42 H 11.083579 12.179088 13.847487 11.549329 9.483630 43 H 9.693921 11.090238 13.060668 11.510869 9.210081 44 H 5.999303 7.018370 8.976520 8.269246 6.088422 45 H 4.752007 5.402738 7.237811 6.645066 4.581315 46 H 5.825469 6.874983 8.440076 6.318235 3.972994 47 H 5.437168 7.020208 8.906508 7.508971 5.107073 48 H 6.734202 8.116859 9.916941 8.030452 5.641540 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423696 5.905324 4.471897 0.000000 45 H 4.544720 7.154049 6.047140 1.775764 0.000000 46 H 3.528962 6.471893 6.104953 4.763976 4.384914 47 H 4.924679 6.946529 6.033050 4.946483 4.832021 48 H 3.565983 5.209437 4.607704 4.432805 4.734095 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344447 0.0740691 0.0661383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9252134466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8708664616 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000538 0.000226 -0.000341 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003130 0.000004333 -0.000029010 2 9 0.000002090 0.000000729 -0.000004411 3 9 0.000007236 -0.000000227 -0.000003870 4 8 0.000001249 0.000002962 -0.000013469 5 7 0.000003368 0.000004672 0.000002963 6 7 -0.000000761 0.000002489 -0.000004900 7 7 0.000005708 0.000003924 0.000001053 8 7 -0.000005770 0.000011739 0.000003909 9 7 0.035481737 -0.020817531 0.031759390 10 6 -0.000003244 0.000001083 -0.000000975 11 6 -0.000004008 -0.000003561 0.000004098 12 6 -0.000005882 -0.000005021 0.000002043 13 6 -0.000001391 -0.000011072 0.000001409 14 6 0.000001182 -0.000007053 -0.000001117 15 6 -0.000002237 0.000004135 -0.000003497 16 6 -0.000023366 0.000008535 -0.000000069 17 6 0.000028877 -0.000005885 -0.000004841 18 6 -0.000042260 0.000006922 -0.000007483 19 6 -0.034525412 0.020260360 -0.030904993 20 6 0.000093256 -0.000048374 0.000083950 21 6 -0.000079791 0.000051045 -0.000152899 22 6 0.000460838 -0.000214235 -0.000206655 23 6 -0.001132657 0.000663915 -0.001017640 24 6 -0.000087149 -0.000008233 0.000546438 25 6 -0.000143868 0.000079102 -0.000052042 26 6 0.000005237 0.000004119 0.000003988 27 6 -0.000001370 0.000000176 -0.000001712 28 6 -0.000005947 0.000002377 0.000004225 29 6 0.000002095 -0.000000248 -0.000000541 30 6 -0.000000440 0.000000285 0.000000112 31 6 -0.000001703 0.000000153 0.000001295 32 1 -0.000001049 0.000001249 0.000001203 33 1 -0.000001097 0.000000346 0.000001043 34 1 -0.000004719 -0.000003618 0.000015413 35 1 0.000003247 0.000002704 0.000001466 36 1 0.000003220 -0.000001385 -0.000003835 37 1 -0.000013810 0.000006392 -0.000014380 38 1 -0.000011248 0.000002232 0.000018182 39 1 0.000014707 -0.000004059 -0.000013671 40 1 -0.000014805 0.000006479 -0.000006583 41 1 0.000000118 0.000000852 0.000001911 42 1 0.000000907 0.000000671 0.000000021 43 1 0.000000241 -0.000000099 -0.000000345 44 1 -0.000000118 -0.000000699 -0.000001137 45 1 -0.000001976 -0.000001316 -0.000001455 46 1 0.000000770 -0.000000514 0.000001008 47 1 0.000001096 0.000000744 0.000000200 48 1 0.000002028 -0.000001594 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.035481737 RMS 0.006044994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971094 RMS 0.003224543 Search for a local minimum. Step number 180 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24382 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64786 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86060 -0.00001 0.00000 -0.00001 -0.00001 1.86059 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 -0.00001 0.00000 -0.00001 -0.00001 1.91483 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91560 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15486 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99054 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10438 0.00000 0.00000 0.00000 0.00000 -3.10438 D5 1.19050 -0.00000 0.00000 -0.00000 -0.00000 1.19050 D6 -0.92757 0.00000 0.00000 0.00000 0.00000 -0.92757 D7 -3.03106 -0.00000 0.00000 -0.00000 -0.00000 -3.03107 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10621 0.00000 0.00000 0.00000 0.00000 0.10622 D14 -1.58777 0.00000 0.00000 0.00000 0.00000 -1.58777 D15 2.55523 0.00000 0.00000 0.00000 0.00000 2.55523 D16 0.50297 0.00000 0.00000 0.00000 0.00000 0.50297 D17 1.42461 0.00000 0.00000 0.00000 0.00000 1.42461 D18 -0.71558 0.00000 0.00000 0.00000 0.00000 -0.71558 D19 -2.76784 0.00000 0.00000 0.00000 0.00000 -2.76784 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88149 0.00000 0.00000 0.00000 0.00000 0.88150 D31 3.00794 -0.00000 0.00000 -0.00000 -0.00000 3.00794 D32 -1.16128 0.00000 0.00000 0.00000 0.00000 -1.16127 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14534 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04907 0.00000 0.00000 0.00000 0.00000 -0.04907 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02709 0.00000 0.00000 0.00000 0.00000 2.02709 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15165 0.00000 0.00000 0.00000 0.00000 -2.15164 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99810 -0.00000 0.00000 -0.00000 -0.00000 0.99809 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08690 -0.00000 0.00000 -0.00000 -0.00000 -1.08690 D57 -1.12085 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08381 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 -0.00000 0.00000 -0.00000 -0.00000 -1.10013 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33619 0.00001 0.00000 0.00001 0.00001 2.33620 D64 -0.80288 0.00001 0.00000 0.00001 0.00001 -0.80287 D65 -1.81530 0.00001 0.00000 0.00001 0.00001 -1.81529 D66 1.32882 0.00001 0.00000 0.00001 0.00001 1.32883 D67 0.27363 0.00001 0.00000 0.00001 0.00001 0.27364 D68 -2.86543 0.00001 0.00000 0.00001 0.00001 -2.86543 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09573 0.00000 0.00000 0.00000 0.00000 3.09574 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84673 0.00000 0.00000 0.00000 0.00000 2.84673 D74 -0.29433 0.00000 0.00000 0.00000 0.00000 -0.29433 D75 -0.30967 0.00000 0.00000 0.00000 0.00000 -0.30967 D76 2.83246 0.00000 0.00000 0.00000 0.00000 2.83246 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13778 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 0.00000 0.00000 0.00000 0.00000 -3.11079 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00404 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02888 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.971065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998065 7.962657 6.676556 2 9 0 -2.063742 10.764225 2.812067 3 9 0 2.428804 9.543766 0.019633 4 8 0 1.047199 8.399751 4.456361 5 7 0 1.088375 11.116726 5.117337 6 7 0 2.051004 10.815526 6.012652 7 7 0 2.794887 12.357035 4.528896 8 7 0 -0.522733 7.364999 6.468753 9 7 0 3.816490 4.331204 11.958625 10 6 0 3.048022 11.587351 5.618562 11 6 0 1.553088 12.026171 4.237364 12 6 0 -0.156590 10.396729 5.118881 13 6 0 -0.093854 9.162138 4.175722 14 6 0 -1.386098 8.299124 4.349936 15 6 0 -1.353835 7.072937 3.430698 16 6 0 -1.511771 7.858362 5.779731 17 6 0 -2.203113 7.296216 8.044222 18 6 0 -0.885372 7.047584 7.757205 19 6 0 3.018686 4.799477 11.244312 20 6 0 0.115857 6.480805 8.667216 21 6 0 -0.085989 6.465516 10.054491 22 6 0 0.860641 5.913254 10.902557 23 6 0 2.039216 5.369899 10.371957 24 6 0 2.256227 5.391016 8.987841 25 6 0 1.301038 5.942346 8.147387 26 6 0 0.035748 9.647541 2.741036 27 6 0 1.180614 9.352744 2.001565 28 6 0 1.317832 9.841546 0.709780 29 6 0 0.344649 10.630104 0.110798 30 6 0 -0.802652 10.931857 0.838552 31 6 0 -0.936647 10.439914 2.127583 32 1 0 3.993258 11.599796 6.143161 33 1 0 0.957330 12.408753 3.420550 34 1 0 0.910667 8.008390 5.338728 35 1 0 -2.250706 8.920865 4.100021 36 1 0 -2.741409 7.100888 8.960853 37 1 0 -0.981845 6.909447 10.478309 38 1 0 0.703327 5.906440 11.976382 39 1 0 3.171899 4.972834 8.582119 40 1 0 1.461041 5.956283 7.074562 41 1 0 1.963399 8.752909 2.449130 42 1 0 0.489184 10.996767 -0.899733 43 1 0 -1.595823 11.543532 0.421342 44 1 0 -0.966694 11.065649 4.822909 45 1 0 -0.325111 10.071955 6.147402 46 1 0 -0.460510 6.479588 3.636629 47 1 0 -2.237133 6.447712 3.586666 48 1 0 -1.328151 7.382680 2.382649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863746 0.000000 3 F 8.733009 5.428644 0.000000 4 O 4.635136 4.239386 4.785620 0.000000 5 N 5.392431 3.921016 5.500685 2.796522 0.000000 6 N 5.837185 5.213205 6.138109 3.043950 1.348690 7 N 7.581642 5.393590 5.327471 4.326635 2.190163 8 N 2.554926 5.225017 7.419552 2.754110 4.300866 9 N 9.355526 12.634097 13.100993 8.972514 10.014447 10 C 7.128319 5.889319 5.992302 3.938883 2.076760 11 C 6.570753 4.087228 4.971767 3.668079 1.348110 12 C 4.052782 3.015572 5.780497 2.424038 1.438171 13 C 4.015890 2.882134 4.876733 1.400712 2.470772 14 C 2.850405 2.983449 5.903740 2.437701 3.827637 15 C 3.745756 3.809499 5.661159 2.928717 5.016111 16 C 1.739035 4.189958 7.179656 2.931337 4.220955 17 C 1.716567 6.278691 9.534158 4.965387 5.830681 18 C 2.543351 6.297331 8.779790 4.056939 5.236650 19 C 8.189712 11.511388 12.200396 7.932528 9.009637 20 C 3.981850 7.575033 9.461087 4.720281 5.919392 21 C 4.704473 8.651192 10.793433 6.030293 6.883922 22 C 6.078548 9.876233 11.579196 6.911650 7.784392 23 C 6.764066 10.153077 11.168866 6.719998 7.844817 24 C 6.289909 9.256008 9.884527 5.572122 7.009168 25 C 4.972654 7.939642 8.961165 4.441503 6.000053 26 C 5.247016 2.379051 3.625400 2.349969 2.985520 27 C 6.422558 3.629743 2.350005 2.636668 3.581644 28 C 7.599975 4.087296 1.341356 4.023541 4.594049 29 C 7.835700 3.621490 2.352051 4.934772 5.084817 30 C 6.907842 2.348022 3.611057 4.787698 4.681683 31 C 5.574891 1.357954 4.070970 3.677107 3.673883 32 H 7.898854 6.962873 6.646229 4.665280 3.118335 33 H 6.783399 3.493079 4.683975 4.141627 2.136724 34 H 4.131593 4.777630 5.740636 0.974873 3.121273 35 H 2.848726 2.256493 6.239823 3.357784 4.123857 36 H 2.454900 7.189357 10.613397 6.027524 6.750320 37 H 4.430318 8.648762 11.311767 6.527012 7.122291 38 H 6.783545 10.734963 12.616310 7.930042 8.622172 39 H 7.116086 9.708020 9.734566 5.768881 7.354808 40 H 4.905872 7.328661 7.973621 3.605104 5.531707 41 H 6.565955 4.516080 2.597020 2.234529 3.670507 42 H 8.875071 4.510982 2.592020 5.978596 6.048020 43 H 7.342796 2.557700 4.511990 5.757630 5.425813 44 H 4.146208 2.310380 6.075936 3.361121 2.076681 45 H 3.445842 3.824465 6.738886 2.745746 2.037283 46 H 4.228456 4.648480 5.551575 2.575301 5.108286 47 H 3.524414 4.388890 6.639296 3.918375 5.933097 48 H 4.643557 3.487168 4.936482 3.313156 5.221227 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328774 6.300006 0.000000 9 N 8.973181 10.984467 7.627021 0.000000 10 C 1.321009 1.357890 5.594763 9.666365 0.000000 11 C 2.205726 1.317773 5.569080 11.133435 2.082090 12 C 2.418199 3.591949 3.338803 9.967851 3.454967 13 C 3.272371 4.321680 2.944765 9.960034 4.223130 14 C 4.572808 5.829177 2.471311 10.035111 5.664210 15 C 5.680351 6.807321 3.163196 10.342867 6.674056 16 C 4.635994 6.352161 1.302442 8.888753 5.892627 17 C 5.883054 7.934066 2.304454 7.768492 7.202228 18 C 5.085583 7.221950 1.375633 6.865723 6.376117 19 C 8.031159 10.112546 6.475300 1.168766 8.816187 20 C 5.438871 7.670266 2.454147 5.398966 6.630890 21 C 6.310768 8.575643 3.722544 4.838425 7.465433 22 C 7.025696 9.267533 4.866200 3.514997 8.056091 23 C 6.975567 9.139610 5.077303 2.599058 7.891081 24 C 6.190248 8.288411 4.238517 3.518974 7.097432 25 C 5.372841 7.514872 2.857953 4.842397 6.427518 26 C 4.016082 4.260358 4.406560 11.292537 4.595303 27 C 4.357308 4.244884 5.177673 11.458916 4.643636 28 C 5.441197 4.805728 6.533509 12.772771 5.489766 29 C 6.146374 5.339058 7.199782 13.860044 6.209671 30 C 5.910008 5.347154 6.670832 13.731756 6.172994 31 C 4.915374 4.833839 5.335934 12.512315 5.420436 32 H 2.098681 2.148337 6.199491 9.310387 1.081124 33 H 3.233185 2.146560 6.076313 12.096293 3.142761 34 H 3.103958 4.807996 1.935341 8.111013 4.177985 35 H 5.074702 6.119575 3.319262 10.937710 6.123122 36 H 6.742229 8.827225 3.347064 7.724235 8.050886 37 H 6.663161 8.907044 4.061385 5.644704 7.857465 38 H 7.841010 10.072232 5.827915 3.489050 8.842636 39 H 6.480403 8.431914 4.882528 3.496853 7.249128 40 H 5.008787 7.016351 2.507358 5.660661 6.028878 41 H 4.118343 4.243409 4.925903 10.649691 4.388140 42 H 7.088948 6.052818 8.276974 14.860621 7.027418 43 H 6.715064 6.067299 7.428516 14.643077 6.969815 44 H 3.253390 3.987933 4.074398 10.915587 4.125916 45 H 2.493387 4.192319 2.733118 9.158570 3.735522 46 H 5.545588 6.777768 2.967954 9.600203 6.505928 47 H 6.584172 7.818511 3.476637 10.545883 7.647048 48 H 6.031586 6.808085 4.164764 11.290622 6.877592 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304376 1.554895 0.000000 14 C 4.747880 2.550081 1.563662 0.000000 15 C 5.799606 3.915476 2.550956 1.532832 0.000000 16 C 5.398415 2.952380 2.506625 1.501459 2.481893 17 C 7.139586 4.728536 4.784969 3.914216 4.696353 18 C 6.566711 4.325350 4.233776 3.664227 4.351869 19 C 10.172039 8.884396 8.870494 8.898430 9.237971 20 C 7.241568 5.291443 5.235174 4.919458 5.470991 21 C 8.212577 6.310282 6.467747 6.131423 6.771339 22 C 9.070393 7.388316 7.531043 7.326462 7.878924 23 C 9.065070 7.595090 7.571287 7.521827 7.911651 24 C 8.190647 6.771092 6.549864 6.575240 6.836903 25 C 7.236348 5.580148 5.299708 5.214953 5.529353 26 C 3.193618 2.500485 1.520111 2.535435 3.005854 27 C 3.504961 3.549039 2.527362 3.634965 3.696400 28 C 4.155933 4.682128 3.803578 4.789681 4.712366 29 C 4.520827 5.038512 4.344056 5.138020 5.153642 30 C 4.277728 4.361763 3.843307 4.427359 4.681270 31 C 3.628521 3.091637 2.556929 3.118308 3.634376 32 H 3.125425 4.440467 5.149512 6.561064 7.512743 33 H 1.080963 2.858913 3.495108 4.821251 5.814853 34 H 4.215242 2.625173 1.921661 2.517412 3.105418 35 H 4.912294 2.757095 2.171624 1.093876 2.160372 36 H 8.063031 5.683714 5.844295 4.953100 5.701645 37 H 8.459086 6.447143 6.751722 6.296950 7.059315 38 H 9.902807 8.241812 8.490310 8.261556 8.866868 39 H 8.440794 7.245101 6.901576 7.053433 7.171460 40 H 6.700873 5.114585 4.593308 4.584615 4.737952 41 H 3.752383 3.784715 2.716778 3.877901 3.845754 42 H 5.346151 6.082827 5.428263 6.192979 6.127462 43 H 4.970977 5.045139 4.692794 5.099414 5.394534 44 H 2.759487 1.091477 2.191815 2.837827 4.246160 45 H 3.315846 1.091665 2.183751 2.738523 4.175268 46 H 5.931277 4.199218 2.760640 2.162460 1.092016 47 H 6.775572 4.719224 3.508381 2.175906 1.093365 48 H 5.770919 4.236037 2.811596 2.171047 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227137 1.371364 0.000000 19 C 7.729389 6.613733 5.696978 0.000000 20 C 3.589486 2.535871 1.466908 4.230212 0.000000 21 C 4.716614 3.035368 2.501068 3.718919 1.401965 22 C 5.971191 4.412398 3.772069 2.452438 2.423544 23 C 6.315892 5.208302 4.266705 1.430295 2.799922 24 C 5.529699 4.940235 3.758766 2.454164 2.423143 25 C 4.145939 3.758016 2.480762 3.721210 1.401718 26 C 3.850928 6.218119 5.724525 10.232660 6.719691 27 C 4.874080 7.224446 6.535247 10.466094 7.335711 28 C 6.135477 8.524658 7.894715 11.802191 8.721245 29 C 6.577664 8.974694 8.533168 12.849195 9.512168 30 C 5.862122 8.191511 7.934871 12.668407 9.052266 31 C 4.509253 6.818606 6.572913 11.426895 7.716807 32 H 6.666015 7.780093 6.865042 8.556627 6.899940 33 H 5.689311 7.583190 7.137525 11.106822 7.960914 34 H 2.466819 4.185990 3.161951 7.043918 3.747542 35 H 2.120463 4.265966 4.329932 9.787400 5.693310 36 H 3.493611 1.080800 2.212800 6.609792 2.938485 37 H 4.822644 2.750612 2.726315 4.587262 2.160727 38 H 6.864047 5.083380 4.650552 2.668741 3.409633 39 H 6.173849 5.880323 4.631039 2.672227 3.408902 40 H 3.759269 4.020161 2.676302 4.599051 2.149696 41 H 4.895909 7.126488 6.260934 9.700437 6.873170 42 H 7.646479 10.046734 9.613949 13.866600 10.585830 43 H 6.503836 8.747388 8.633260 13.561439 9.826266 44 H 3.391063 5.110207 4.976099 9.817463 6.080412 45 H 2.538374 3.850915 3.471625 8.059683 4.409113 46 H 2.756638 4.809410 4.181181 8.532551 5.063498 47 H 2.706587 4.537722 4.424985 9.432912 5.599075 48 H 3.435135 5.729436 5.403165 10.202793 6.511092 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788954 2.426217 1.401185 0.000000 25 C 2.415491 2.790297 2.412740 1.386619 0.000000 26 C 7.976636 9.013089 8.974579 7.878521 6.675182 27 C 8.648121 9.547782 9.309335 8.103103 7.029683 28 C 10.034536 10.933124 10.671162 9.445321 8.397740 29 C 10.789174 11.788850 11.654729 10.483514 9.352889 30 C 10.266223 11.368250 11.397255 10.318361 9.096142 31 C 8.908161 10.035988 10.125735 9.096645 7.840497 32 H 7.635417 8.049963 7.778986 7.046874 6.578124 33 H 8.967706 9.908646 9.951784 9.051546 8.017202 34 H 5.060850 5.945442 5.793846 4.687984 3.508488 35 H 6.794884 8.062301 8.387489 7.527486 6.153668 36 H 2.941257 4.260921 5.276543 5.282116 4.283144 37 H 1.085934 2.137087 3.392392 3.874562 3.402945 38 H 2.151569 1.085309 2.155610 3.407131 3.875532 39 H 3.874251 3.407453 2.155030 1.085331 2.151527 40 H 3.395968 3.875032 3.398668 2.147669 1.084781 41 H 8.202053 8.985552 8.615202 7.358180 6.388124 42 H 11.868365 12.855898 12.693118 11.502651 10.395030 43 H 10.993790 12.148667 12.261403 11.228385 9.972806 44 H 7.021846 8.176090 8.501118 7.741791 6.514829 45 H 5.322493 6.427465 6.748796 6.053312 4.868057 46 H 6.428796 7.406746 7.269436 6.099272 4.872230 47 H 6.816194 7.962669 8.092528 7.104898 5.794327 48 H 7.825683 8.918455 8.900533 7.774512 6.497646 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396939 1.386205 32 H 5.572040 5.487534 6.306423 7.116322 7.182323 33 H 2.989204 3.376768 3.750838 3.807023 3.456222 34 H 3.193791 3.607883 4.995339 5.875800 5.633268 35 H 2.757312 4.045243 5.007579 5.056804 4.096112 36 H 7.272150 8.299688 9.595252 10.015119 9.187322 37 H 8.270311 9.083013 10.455136 11.094511 10.446857 38 H 9.986647 10.564175 11.949854 12.776296 12.311541 39 H 8.112125 8.151842 9.440108 10.571723 10.548452 40 H 5.868244 6.111455 7.458299 8.460789 8.292676 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711109 3.937634 4.861617 4.910531 3.989976 45 H 3.451619 4.469053 5.685075 6.099237 5.399200 46 H 3.329307 3.690765 4.799136 5.505139 5.269630 47 H 4.014970 4.757389 5.694941 6.019939 5.451369 48 H 2.668006 3.212519 3.980671 4.301783 3.906027 31 32 33 34 35 31 C 0.000000 32 H 6.463292 0.000000 33 H 3.022456 4.157388 0.000000 34 H 4.431290 4.800799 4.800497 0.000000 35 H 2.815097 7.094940 4.787331 3.515861 0.000000 36 H 7.816639 8.575273 8.517574 5.223122 5.213521 37 H 9.066469 8.095958 9.155038 5.586104 6.807229 38 H 10.965434 8.790018 10.749272 6.965603 8.935890 39 H 9.403731 7.109133 9.318744 4.984712 8.067267 40 H 7.093973 6.255307 7.432354 2.743569 5.604793 41 H 3.370407 5.086350 3.914208 3.164227 4.529054 42 H 3.392303 7.889520 4.569213 6.930111 6.067446 43 H 2.136292 7.998762 4.032673 6.554419 4.565078 44 H 2.767170 5.160378 2.733570 3.624553 2.602182 45 H 4.082684 4.580680 3.813266 2.537597 3.037218 46 H 4.264752 7.234313 6.100160 2.667303 3.062575 47 H 4.444982 8.479233 6.765071 3.926077 2.525906 48 H 3.092736 7.761630 5.618013 3.760614 2.483241 36 37 38 39 40 36 H 0.000000 37 H 2.331391 0.000000 38 H 4.731418 2.467802 0.000000 39 H 6.295972 4.959798 4.299593 0.000000 40 H 4.746451 4.296709 4.960288 2.483331 0.000000 41 H 8.201642 8.748745 10.022909 7.304998 5.428453 42 H 11.083581 12.179078 13.847441 11.549469 9.483689 43 H 9.693952 11.090280 13.060699 11.511018 9.210163 44 H 5.999294 7.018390 8.976558 8.269342 6.088469 45 H 4.751973 5.402732 7.237832 6.645146 4.581345 46 H 5.825451 6.874966 8.440054 6.318432 3.973109 47 H 5.437170 7.020234 8.906549 7.509157 5.107192 48 H 6.734202 8.116870 9.916950 8.030644 5.641653 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423691 5.905333 4.471909 0.000000 45 H 4.544709 7.154052 6.047149 1.775764 0.000000 46 H 3.528949 6.471893 6.104960 4.763973 4.384908 47 H 4.924672 6.946544 6.033070 4.946479 4.832011 48 H 3.565985 5.209449 4.607718 4.432807 4.734094 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772242 1.774844 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342981 0.0740151 0.0660856 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0389551062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9845890702 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000241 0.000360 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245594 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001894 -0.000011422 0.000004093 2 9 -0.000000768 -0.000001157 0.000000553 3 9 -0.000000633 0.000001439 0.000001857 4 8 -0.000003329 -0.000007355 0.000000732 5 7 -0.000003684 0.000002156 0.000001943 6 7 0.000000388 -0.000002289 0.000000003 7 7 -0.000002809 -0.000000165 0.000000746 8 7 0.000002057 -0.000001084 -0.000000469 9 7 -0.009856913 0.005784649 -0.008823070 10 6 -0.000000370 0.000000611 0.000001354 11 6 -0.000000272 0.000002040 -0.000000103 12 6 0.000000384 -0.000001131 0.000000193 13 6 0.000003223 -0.000001676 -0.000000939 14 6 -0.000000391 -0.000003485 -0.000003701 15 6 -0.000004090 -0.000001500 -0.000000343 16 6 0.000008480 0.000000059 0.000000450 17 6 -0.000006467 0.000006440 0.000002277 18 6 0.000011043 -0.000006008 0.000000388 19 6 0.009590523 -0.005628311 0.008586971 20 6 -0.000025679 0.000014849 -0.000023274 21 6 0.000018535 -0.000021161 0.000041348 22 6 -0.000128529 0.000060014 0.000057407 23 6 0.000314318 -0.000184549 0.000282988 24 6 0.000024251 0.000002509 -0.000151480 25 6 0.000043560 -0.000014560 0.000015230 26 6 0.000001986 0.000003586 0.000000752 27 6 -0.000000055 -0.000001768 -0.000000118 28 6 0.000002749 0.000000358 -0.000000655 29 6 0.000000187 0.000000352 0.000000253 30 6 0.000000616 -0.000000184 -0.000000211 31 6 0.000000921 -0.000000061 -0.000000525 32 1 -0.000001284 0.000001220 0.000001286 33 1 -0.000000937 0.000000987 0.000000810 34 1 0.000004350 0.000007113 -0.000001179 35 1 0.000002707 0.000004126 0.000001614 36 1 -0.000001425 0.000000008 0.000000148 37 1 0.000002298 -0.000004134 0.000003539 38 1 0.000001846 -0.000001445 -0.000005226 39 1 -0.000003558 0.000002218 0.000004360 40 1 0.000004325 -0.000002540 0.000001944 41 1 0.000001139 0.000001237 0.000000242 42 1 0.000000898 0.000000613 0.000000336 43 1 0.000000423 -0.000000154 -0.000000195 44 1 -0.000000833 -0.000001087 -0.000001551 45 1 -0.000000787 0.000001675 0.000000767 46 1 0.000000928 -0.000000374 -0.000000209 47 1 0.000000826 -0.000000702 -0.000001714 48 1 0.000001750 0.000000042 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856913 RMS 0.001679382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438280 RMS 0.000895823 Search for a local minimum. Step number 181 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313832 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64786 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86059 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91560 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89469 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15485 0.00000 0.00000 0.00001 0.00001 2.15486 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92689 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11209 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13704 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10438 -0.00000 0.00000 -0.00000 -0.00000 -3.10438 D5 1.19050 -0.00000 0.00000 -0.00001 -0.00001 1.19049 D6 -0.92757 -0.00000 0.00000 -0.00002 -0.00002 -0.92759 D7 -3.03107 -0.00000 0.00000 -0.00001 -0.00001 -3.03108 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04815 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10622 0.00000 0.00000 0.00000 0.00000 0.10622 D14 -1.58777 0.00000 0.00000 0.00001 0.00001 -1.58776 D15 2.55523 0.00000 0.00000 0.00001 0.00001 2.55524 D16 0.50297 0.00000 0.00000 0.00001 0.00001 0.50298 D17 1.42461 0.00000 0.00000 0.00000 0.00000 1.42461 D18 -0.71558 0.00000 0.00000 0.00000 0.00000 -0.71557 D19 -2.76784 0.00000 0.00000 0.00000 0.00000 -2.76783 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 -0.00000 0.00000 -0.00000 -0.00000 0.88149 D31 3.00794 0.00000 0.00000 0.00000 0.00000 3.00794 D32 -1.16127 -0.00000 0.00000 -0.00000 -0.00000 -1.16128 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02283 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04907 0.00000 0.00000 0.00000 0.00000 -0.04907 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02709 0.00000 0.00000 0.00000 0.00000 2.02710 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15164 0.00000 0.00000 0.00000 0.00000 -2.15164 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99809 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09734 D56 -1.08690 0.00000 0.00000 0.00001 0.00001 -1.08690 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10013 0.00000 0.00000 0.00000 0.00000 -1.10012 D62 0.99882 0.00000 0.00000 0.00000 0.00000 0.99882 D63 2.33620 0.00001 0.00000 0.00002 0.00002 2.33622 D64 -0.80287 0.00000 0.00000 0.00002 0.00002 -0.80285 D65 -1.81529 0.00001 0.00000 0.00002 0.00002 -1.81527 D66 1.32883 0.00001 0.00000 0.00002 0.00002 1.32885 D67 0.27364 0.00001 0.00000 0.00002 0.00002 0.27366 D68 -2.86543 0.00000 0.00000 0.00002 0.00002 -2.86541 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09574 0.00000 0.00000 0.00000 0.00000 3.09574 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03173 D73 2.84673 0.00001 0.00000 0.00003 0.00003 2.84676 D74 -0.29433 0.00001 0.00000 0.00003 0.00003 -0.29430 D75 -0.30967 0.00001 0.00000 0.00003 0.00003 -0.30964 D76 2.83246 0.00001 0.00000 0.00003 0.00003 2.83249 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13778 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 -0.00000 0.00000 -0.00000 -0.00000 -3.11079 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01080 0.00000 0.00000 0.00000 0.00000 0.01080 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 -0.00000 0.00000 -0.00000 -0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033029 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997523 7.962174 6.677163 2 9 0 -2.063661 10.763849 2.812673 3 9 0 2.428690 9.543696 0.019797 4 8 0 1.047576 8.399566 4.456653 5 7 0 1.088638 11.116534 5.117646 6 7 0 2.051364 10.815375 6.012873 7 7 0 2.795025 12.356946 4.529070 8 7 0 -0.522155 7.364700 6.469189 9 7 0 3.799012 4.342046 11.942125 10 6 0 3.048303 11.587262 5.618705 11 6 0 1.553221 12.026018 4.237643 12 6 0 -0.156279 10.396464 5.119295 13 6 0 -0.093551 9.161884 4.176121 14 6 0 -1.385732 8.298789 4.350439 15 6 0 -1.353474 7.072610 3.431189 16 6 0 -1.511267 7.857999 5.780239 17 6 0 -2.202455 7.295780 8.044766 18 6 0 -0.884707 7.047248 7.757653 19 6 0 3.019201 4.799677 11.244030 20 6 0 0.116594 6.480541 8.667577 21 6 0 -0.085242 6.465214 10.054927 22 6 0 0.861374 5.913060 10.902955 23 6 0 2.040127 5.369758 10.372176 24 6 0 2.257123 5.390928 8.987854 25 6 0 1.301838 5.942191 8.147588 26 6 0 0.035891 9.647302 2.741427 27 6 0 1.180706 9.352580 2.001845 28 6 0 1.317769 9.841400 0.710051 29 6 0 0.344478 10.629903 0.111168 30 6 0 -0.802772 10.931578 0.839034 31 6 0 -0.936611 10.439617 2.128074 32 1 0 3.993585 11.599755 6.143218 33 1 0 0.957369 12.408578 3.420887 34 1 0 0.911157 8.008202 5.339027 35 1 0 -2.250396 8.920484 4.100603 36 1 0 -2.740683 7.100404 8.961430 37 1 0 -0.981125 6.909057 10.478768 38 1 0 0.704101 5.906205 11.976776 39 1 0 3.172798 4.972847 8.582058 40 1 0 1.461747 5.956195 7.074752 41 1 0 1.963572 8.752791 2.449330 42 1 0 0.488893 10.996581 -0.899374 43 1 0 -1.596022 11.543206 0.421905 44 1 0 -0.966452 11.065336 4.823399 45 1 0 -0.324689 10.071674 6.147829 46 1 0 -0.460099 6.479310 3.637041 47 1 0 -2.236723 6.447332 3.587222 48 1 0 -1.327893 7.382367 2.383143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863718 0.000000 3 F 8.733013 5.428642 0.000000 4 O 4.635170 4.239374 4.785624 0.000000 5 N 5.392476 3.921005 5.500693 2.796518 0.000000 6 N 5.837234 5.213192 6.138119 3.043936 1.348692 7 N 7.581684 5.393589 5.327487 4.326624 2.190159 8 N 2.554932 5.224993 7.419580 2.754143 4.300882 9 N 9.328346 12.607829 13.079635 8.947969 9.990662 10 C 7.128367 5.889312 5.992316 3.938868 2.076759 11 C 6.570795 4.087229 4.971780 3.668078 1.348110 12 C 4.052824 3.015556 5.780499 2.424039 1.438167 13 C 4.015914 2.882119 4.876731 1.400713 2.470769 14 C 2.850408 2.983426 5.903734 2.437709 3.827637 15 C 3.745740 3.809484 5.661150 2.928725 5.016111 16 C 1.739046 4.189934 7.179661 2.931357 4.220970 17 C 1.716553 6.278659 9.534189 4.965441 5.830737 18 C 2.543333 6.297291 8.779822 4.056980 5.236680 19 C 8.188934 11.510630 12.199911 7.931897 9.009014 20 C 3.981798 7.574968 9.461121 4.720304 5.919402 21 C 4.704420 8.651164 10.793551 6.030396 6.884005 22 C 6.078427 9.876165 11.579340 6.911743 7.784445 23 C 6.763998 10.152998 11.168907 6.719993 7.844798 24 C 6.289826 9.255825 9.884380 5.571956 7.009025 25 C 4.972625 7.939539 8.961117 4.441435 5.999986 26 C 5.247026 2.379049 3.625395 2.349968 2.985521 27 C 6.422571 3.629744 2.350001 2.636673 3.581652 28 C 7.599978 4.087298 1.341352 4.023545 4.594058 29 C 7.835690 3.621492 2.352049 4.934773 5.084821 30 C 6.907824 2.348026 3.611055 4.787696 4.681684 31 C 5.574880 1.357956 4.070966 3.677103 3.673880 32 H 7.898904 6.962866 6.646244 4.665263 3.118335 33 H 6.783437 3.493091 4.683989 4.141633 2.136726 34 H 4.131647 4.777614 5.740632 0.974864 3.121256 35 H 2.848722 2.256463 6.239809 3.357788 4.123853 36 H 2.454891 7.189325 10.613430 6.027582 6.750384 37 H 4.430251 8.648717 11.311863 6.527106 7.122388 38 H 6.783431 10.734896 12.616454 7.930138 8.622243 39 H 7.116008 9.707832 9.734407 5.768704 7.354643 40 H 4.905826 7.328530 7.973552 3.605003 5.531598 41 H 6.565982 4.516080 2.597016 2.234539 3.670518 42 H 8.875056 4.510986 2.592019 5.978598 6.048025 43 H 7.342768 2.557706 4.511988 5.757627 5.425812 44 H 4.146240 2.310364 6.075934 3.361121 2.076679 45 H 3.445901 3.824447 6.738890 2.745748 2.037278 46 H 4.228445 4.648469 5.551578 2.575312 5.108290 47 H 3.524386 4.388871 6.639282 3.918386 5.933100 48 H 4.643538 3.487158 4.936463 3.313154 5.221220 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328786 6.300021 0.000000 9 N 8.950658 10.963576 7.600128 0.000000 10 C 1.321009 1.357891 5.594777 9.645847 0.000000 11 C 2.205730 1.317771 5.569099 11.110627 2.082092 12 C 2.418193 3.591942 3.338812 9.942399 3.454961 13 C 3.272362 4.321674 2.944780 9.934470 4.223121 14 C 4.572802 5.829174 2.471312 10.008550 5.664205 15 C 5.680344 6.807319 3.163202 10.316982 6.674050 16 C 4.636004 6.352173 1.302435 8.861706 5.892637 17 C 5.883121 7.934124 2.304474 7.741547 7.202295 18 C 5.085623 7.221985 1.375631 6.838505 6.376159 19 C 8.030587 10.112035 6.474540 1.142307 8.815693 20 C 5.438895 7.670291 2.454109 5.371780 6.630923 21 C 6.310878 8.575753 3.722565 4.812149 7.465557 22 C 7.025786 9.267636 4.866179 3.489652 8.056210 23 C 6.975557 9.139615 5.077243 2.571887 7.891088 24 C 6.190111 8.288275 4.238377 3.493607 7.097302 25 C 5.372776 7.514809 2.857885 4.816103 6.427458 26 C 4.016079 4.260359 4.406574 11.267637 4.595302 27 C 4.357312 4.244892 5.177699 11.435477 4.643641 28 C 5.441206 4.805743 6.533531 12.749861 5.489778 29 C 6.146380 5.339074 7.199793 13.836274 6.209683 30 C 5.910009 5.347166 6.670832 13.706822 6.173002 31 C 4.915369 4.833843 5.335931 12.486876 5.420437 32 H 2.098681 2.148339 6.199504 9.291906 1.081124 33 H 3.233189 2.146558 6.076334 12.072918 3.142764 34 H 3.103927 4.807969 1.935393 8.085870 4.177952 35 H 5.074695 6.119569 3.319258 10.910861 6.123116 36 H 6.742308 8.827293 3.347086 7.698096 8.050967 37 H 6.663297 8.907171 4.061403 5.619667 7.857614 38 H 7.841123 10.072356 5.827901 3.467891 8.842781 39 H 6.480237 8.431747 4.882403 3.475644 7.248962 40 H 5.008679 7.016248 2.507282 5.635566 6.028777 41 H 4.118350 4.243414 4.925942 10.627167 4.388143 42 H 7.088957 6.052837 8.276985 14.837244 7.027434 43 H 6.715064 6.067311 7.428508 14.617748 6.969822 44 H 3.253389 3.987931 4.074399 10.889835 4.125915 45 H 2.493377 4.192310 2.733125 9.132765 3.735512 46 H 5.545583 6.777769 2.967967 9.575089 6.505924 47 H 6.584169 7.818510 3.476642 10.519825 7.647045 48 H 6.031573 6.808076 4.164768 11.265116 6.877579 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304377 1.554896 0.000000 14 C 4.747883 2.550085 1.563666 0.000000 15 C 5.799611 3.915480 2.550959 1.532833 0.000000 16 C 5.398432 2.952396 2.506637 1.501460 2.481888 17 C 7.139638 4.728579 4.785001 3.914220 4.696346 18 C 6.566743 4.325366 4.233791 3.664217 4.351859 19 C 10.171458 8.883697 8.869804 8.897686 9.237262 20 C 7.241583 5.291429 5.235164 4.919420 5.470961 21 C 8.212666 6.310328 6.467802 6.131432 6.771356 22 C 9.070462 7.388318 7.531071 7.326435 7.878921 23 C 9.065063 7.595047 7.571255 7.521771 7.911608 24 C 8.190507 6.770941 6.549699 6.575079 6.836738 25 C 7.236284 5.580073 5.299630 5.214875 5.529281 26 C 3.193625 2.500486 1.520109 2.535433 3.005852 27 C 3.504972 3.549045 2.527365 3.634965 3.696397 28 C 4.155948 4.682131 3.803578 4.789676 4.712359 29 C 4.520840 5.038511 4.344052 5.138009 5.153631 30 C 4.277738 4.361758 3.843300 4.427345 4.681257 31 C 3.628528 3.091631 2.556921 3.118295 3.634366 32 H 3.125427 4.440462 5.149502 6.561058 7.512734 33 H 1.080963 2.858917 3.495116 4.821261 5.814865 34 H 4.215227 2.625166 1.921659 2.517428 3.105436 35 H 4.912292 2.757095 2.171625 1.093877 2.160375 36 H 8.063091 5.683762 5.844330 4.953105 5.701639 37 H 8.459186 6.447195 6.751768 6.296942 7.059304 38 H 9.902893 8.241828 8.490343 8.261530 8.866859 39 H 8.440628 7.244937 6.901402 7.053275 7.171304 40 H 6.700769 5.114471 4.593197 4.584513 4.737869 41 H 3.752395 3.784725 2.716785 3.877909 3.845758 42 H 5.346165 6.082825 5.428259 6.192967 6.127449 43 H 4.970985 5.045131 4.692787 5.099396 5.394520 44 H 2.759487 1.091478 2.191815 2.837828 4.246162 45 H 3.315843 1.091665 2.183753 2.738530 4.175275 46 H 5.931285 4.199224 2.760646 2.162461 1.092016 47 H 6.775578 4.719231 3.508387 2.175909 1.093365 48 H 5.770917 4.236035 2.811592 2.171044 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227120 1.371372 0.000000 19 C 7.728615 6.612981 5.696218 0.000000 20 C 3.589436 2.535843 1.466876 4.229484 0.000000 21 C 4.716605 3.035322 2.501076 3.718272 1.402039 22 C 5.971134 4.412279 3.772016 2.451973 2.423560 23 C 6.315824 5.208254 4.266657 1.429583 2.799906 24 C 5.529557 4.940214 3.758708 2.453706 2.423158 25 C 4.145868 3.758038 2.480763 3.720568 1.401789 26 C 3.850933 6.218139 5.724536 10.232002 6.719684 27 C 4.874090 7.224479 6.535275 10.465514 7.335730 28 C 6.135481 8.524682 7.894738 11.801634 8.721263 29 C 6.577659 8.974699 8.533173 12.848591 9.512164 30 C 5.862112 8.191502 7.934861 12.667740 9.052240 31 C 4.509245 6.818601 6.572900 11.426199 7.716776 32 H 6.666025 7.780167 6.865090 8.556212 6.899985 33 H 5.689330 7.583235 7.137552 11.106218 7.960922 34 H 2.466854 4.186066 3.162011 7.043262 3.747576 35 H 2.120463 4.265956 4.329911 9.786636 5.693261 36 H 3.493621 1.080802 2.212815 6.609075 2.938471 37 H 4.822626 2.750558 2.726327 4.586689 2.160793 38 H 6.863995 5.083276 4.650515 2.668522 3.409666 39 H 6.173716 5.880311 4.630997 2.672017 3.408935 40 H 3.759181 4.020174 2.676304 4.598486 2.149760 41 H 4.895929 7.126540 6.260980 9.699908 6.873213 42 H 7.646474 10.046737 9.613954 13.866014 10.585829 43 H 6.503820 8.747365 8.633238 13.560747 9.826227 44 H 3.391073 5.110231 4.976099 9.816741 6.080381 45 H 2.538395 3.850969 3.471644 8.058959 4.409093 46 H 2.756635 4.809415 4.181183 8.531880 5.063484 47 H 2.706583 4.537702 4.424968 9.432191 5.599037 48 H 3.435129 5.729427 5.403154 10.202100 6.511064 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789159 2.426593 1.401386 0.000000 25 C 2.415676 2.790503 2.412787 1.386545 0.000000 26 C 7.976694 9.013131 8.974557 7.878353 6.675106 27 C 8.648216 9.547881 9.309346 8.102943 7.029622 28 C 10.034630 10.933227 10.671179 9.445163 8.397681 29 C 10.789237 11.788912 11.654726 10.483349 9.352819 30 C 10.266253 11.368263 11.397224 10.318189 9.096061 31 C 8.908182 10.035985 10.125693 9.096471 7.840411 32 H 7.635562 8.050114 7.779007 7.046757 6.578071 33 H 8.967781 9.908698 9.951772 9.051403 8.017139 34 H 5.060962 5.945535 5.793837 4.687823 3.508425 35 H 6.794867 8.062239 8.387423 7.527331 6.153591 36 H 2.941185 4.260765 5.276503 5.282146 4.283197 37 H 1.085930 2.136995 3.392458 3.874764 3.403109 38 H 2.151524 1.085299 2.155803 3.407499 3.875728 39 H 3.874445 3.407821 2.155227 1.085321 2.151484 40 H 3.396133 3.875235 3.398741 2.147582 1.084778 41 H 8.202181 8.985694 8.615235 7.358029 6.388076 42 H 11.868430 12.855967 12.693120 11.502489 10.394963 43 H 10.993797 12.148652 12.261359 11.228211 9.972719 44 H 7.021861 8.176056 8.501062 7.741642 6.514751 45 H 5.322528 6.427444 6.748739 6.053171 4.867983 46 H 6.428840 7.406783 7.269407 6.099104 4.872161 47 H 6.816187 7.962638 8.092479 7.104750 5.794266 48 H 7.825703 8.918461 8.900495 7.774341 6.497570 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572037 5.487537 6.306434 7.116335 7.182330 33 H 2.989219 3.376786 3.750856 3.807041 3.456239 34 H 3.193786 3.607880 4.995335 5.875794 5.633260 35 H 2.757305 4.045238 5.007567 5.056785 4.096089 36 H 7.272172 8.299723 9.595277 10.015124 9.187312 37 H 8.270354 9.083091 10.455208 11.094550 10.446863 38 H 9.986691 10.564275 11.949956 12.776357 12.311553 39 H 8.111947 8.151669 9.439939 10.571549 10.548273 40 H 5.868138 6.111367 7.458215 8.460693 8.292567 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937637 4.861617 4.910526 3.989968 45 H 3.451621 4.469060 5.685080 6.099236 5.399195 46 H 3.329310 3.690770 4.799139 5.505138 5.269626 47 H 4.014966 4.757384 5.694929 6.019920 5.451349 48 H 2.667997 3.212506 3.980655 4.301765 3.906012 31 32 33 34 35 31 C 0.000000 32 H 6.463291 0.000000 33 H 3.022471 4.157389 0.000000 34 H 4.431281 4.800764 4.800490 0.000000 35 H 2.815078 7.094932 4.787334 3.515874 0.000000 36 H 7.816634 8.575362 8.517624 5.223201 5.213512 37 H 9.066472 8.096133 9.155117 5.586214 6.807193 38 H 10.965432 8.790200 10.749337 6.965700 8.935829 39 H 9.403549 7.108976 9.318579 4.984541 8.067113 40 H 7.093858 6.255216 7.432252 2.743469 5.604692 41 H 3.370408 5.086351 3.914223 3.164229 4.529056 42 H 3.392302 7.889536 4.569229 6.930105 6.067425 43 H 2.136292 7.998770 4.032687 6.554410 4.565051 44 H 2.767163 5.160377 2.733574 3.624549 2.602179 45 H 4.082679 4.580670 3.813267 2.537596 3.037223 46 H 4.264748 7.234306 6.100177 2.667323 3.062577 47 H 4.444968 8.479228 6.765083 3.926103 2.525911 48 H 3.092724 7.761614 5.618019 3.760621 2.483240 36 37 38 39 40 36 H 0.000000 37 H 2.331303 0.000000 38 H 4.731275 2.467737 0.000000 39 H 6.296005 4.959989 4.299969 0.000000 40 H 4.746492 4.296847 4.960481 2.483272 0.000000 41 H 8.201698 8.748856 10.023052 7.304832 5.428380 42 H 11.083582 12.179118 13.847508 11.549298 9.483597 43 H 9.693927 11.090263 13.060681 11.510837 9.210050 44 H 5.999323 7.018409 8.976535 8.269179 6.088354 45 H 4.752034 5.402785 7.237829 6.644993 4.581234 46 H 5.825456 6.874982 8.440083 6.318273 3.973034 47 H 5.437149 7.020194 8.906508 7.509022 5.107129 48 H 6.734191 8.116860 9.916948 8.030477 5.641565 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423699 5.905327 4.471898 0.000000 45 H 4.544721 7.154051 6.047140 1.775764 0.000000 46 H 3.528960 6.471891 6.104954 4.763976 4.384915 47 H 4.924675 6.946523 6.033047 4.946482 4.832023 48 H 3.565977 5.209431 4.607703 4.432804 4.734096 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344446 0.0740694 0.0661383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9255080297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8711610509 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000538 0.000226 -0.000342 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003106 0.000004414 -0.000028985 2 9 0.000002096 0.000000739 -0.000004406 3 9 0.000007237 -0.000000225 -0.000003869 4 8 0.000001280 0.000003033 -0.000013432 5 7 0.000003425 0.000004571 0.000002899 6 7 -0.000000779 0.000002520 -0.000004871 7 7 0.000005706 0.000003930 0.000001058 8 7 -0.000005768 0.000011733 0.000003907 9 7 0.035481922 -0.020817075 0.031759504 10 6 -0.000003246 0.000001088 -0.000000971 11 6 -0.000004022 -0.000003532 0.000004121 12 6 -0.000005871 -0.000004960 0.000002050 13 6 -0.000001400 -0.000011006 0.000001424 14 6 0.000001189 -0.000006991 -0.000001076 15 6 -0.000002194 0.000004143 -0.000003505 16 6 -0.000023383 0.000008475 -0.000000089 17 6 0.000028853 -0.000005966 -0.000004867 18 6 -0.000042255 0.000006966 -0.000007467 19 6 -0.034525592 0.020259911 -0.030905104 20 6 0.000093255 -0.000048392 0.000083945 21 6 -0.000079759 0.000051115 -0.000152892 22 6 0.000460847 -0.000214225 -0.000206653 23 6 -0.001132664 0.000663906 -0.001017645 24 6 -0.000087157 -0.000008249 0.000546437 25 6 -0.000143910 0.000079014 -0.000052051 26 6 0.000005155 0.000003962 0.000003926 27 6 -0.000001318 0.000000278 -0.000001671 28 6 -0.000005947 0.000002376 0.000004225 29 6 0.000002100 -0.000000239 -0.000000537 30 6 -0.000000438 0.000000290 0.000000115 31 6 -0.000001715 0.000000133 0.000001287 32 1 -0.000001049 0.000001248 0.000001202 33 1 -0.000001089 0.000000327 0.000001028 34 1 -0.000004749 -0.000003682 0.000015381 35 1 0.000003216 0.000002660 0.000001468 36 1 0.000003221 -0.000001394 -0.000003836 37 1 -0.000013803 0.000006408 -0.000014382 38 1 -0.000011245 0.000002238 0.000018183 39 1 0.000014706 -0.000004061 -0.000013670 40 1 -0.000014800 0.000006493 -0.000006583 41 1 0.000000110 0.000000838 0.000001905 42 1 0.000000906 0.000000668 0.000000020 43 1 0.000000239 -0.000000103 -0.000000347 44 1 -0.000000107 -0.000000683 -0.000001133 45 1 -0.000001991 -0.000001330 -0.000001462 46 1 0.000000776 -0.000000507 0.000001000 47 1 0.000001102 0.000000737 0.000000209 48 1 0.000002016 -0.000001594 -0.000003790 ------------------------------------------------------------------- Cartesian Forces: Max 0.035481922 RMS 0.006044995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971108 RMS 0.003224544 Search for a local minimum. Step number 182 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86060 -0.00001 0.00000 -0.00001 -0.00001 1.86059 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 -0.00001 0.00000 -0.00001 -0.00001 1.91483 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89469 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15486 -0.00001 0.00000 -0.00001 -0.00001 2.15485 A42 1.92689 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11209 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20939 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00000 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13704 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10438 0.00000 0.00000 0.00000 0.00000 -3.10438 D5 1.19049 -0.00000 0.00000 -0.00000 -0.00000 1.19048 D6 -0.92759 0.00000 0.00000 0.00000 0.00000 -0.92759 D7 -3.03108 -0.00000 0.00000 -0.00000 -0.00000 -3.03108 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04815 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03831 D13 0.10622 0.00000 0.00000 0.00000 0.00000 0.10622 D14 -1.58776 0.00000 0.00000 0.00000 0.00000 -1.58776 D15 2.55524 0.00000 0.00000 0.00000 0.00000 2.55524 D16 0.50298 0.00000 0.00000 0.00000 0.00000 0.50298 D17 1.42461 0.00000 0.00000 0.00000 0.00000 1.42461 D18 -0.71557 0.00000 0.00000 0.00000 0.00000 -0.71557 D19 -2.76783 0.00000 0.00000 0.00000 0.00000 -2.76783 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13217 0.00000 0.00000 0.00000 0.00000 3.13218 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88149 0.00000 0.00000 0.00000 0.00000 0.88150 D31 3.00794 -0.00000 0.00000 -0.00000 -0.00000 3.00794 D32 -1.16128 0.00000 0.00000 0.00000 0.00000 -1.16127 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06778 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02283 0.00000 0.00000 0.00000 0.00000 -1.02283 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04907 0.00000 0.00000 0.00000 0.00000 -0.04906 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02710 0.00000 0.00000 0.00000 0.00000 2.02710 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15164 0.00000 0.00000 0.00000 0.00000 -2.15164 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99810 -0.00000 0.00000 -0.00000 -0.00000 0.99810 D55 3.09734 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08690 -0.00000 0.00000 -0.00000 -0.00000 -1.08690 D57 -1.12084 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 -0.00000 0.00000 -0.00000 -0.00000 -1.10012 D62 0.99882 -0.00000 0.00000 -0.00000 -0.00000 0.99882 D63 2.33622 0.00001 0.00000 0.00001 0.00001 2.33623 D64 -0.80285 0.00001 0.00000 0.00001 0.00001 -0.80285 D65 -1.81527 0.00001 0.00000 0.00001 0.00001 -1.81526 D66 1.32885 0.00001 0.00000 0.00001 0.00001 1.32885 D67 0.27366 0.00001 0.00000 0.00001 0.00001 0.27367 D68 -2.86541 0.00001 0.00000 0.00001 0.00001 -2.86540 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09574 0.00000 0.00000 0.00000 0.00000 3.09574 D72 -0.03173 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84676 0.00000 0.00000 0.00000 0.00000 2.84676 D74 -0.29430 0.00000 0.00000 0.00000 0.00000 -0.29430 D75 -0.30964 0.00000 0.00000 0.00000 0.00000 -0.30964 D76 2.83249 0.00000 0.00000 0.00000 0.00000 2.83249 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 0.00000 0.00000 0.00000 0.00000 -3.11079 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01080 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09505 D107 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.970829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998080 7.962626 6.676545 2 9 0 -2.063732 10.764246 2.812082 3 9 0 2.428786 9.543748 0.019620 4 8 0 1.047194 8.399737 4.456353 5 7 0 1.088394 11.116710 5.117337 6 7 0 2.051029 10.815494 6.012640 7 7 0 2.794911 12.357009 4.528890 8 7 0 -0.522737 7.365008 6.468756 9 7 0 3.816503 4.331253 11.958637 10 6 0 3.048050 11.587313 5.618547 11 6 0 1.553106 12.026158 4.237368 12 6 0 -0.156576 10.396722 5.118886 13 6 0 -0.093854 9.162134 4.175722 14 6 0 -1.386104 8.299130 4.349937 15 6 0 -1.353855 7.072947 3.430694 16 6 0 -1.511777 7.858361 5.779730 17 6 0 -2.203128 7.296187 8.044212 18 6 0 -0.885380 7.047577 7.757203 19 6 0 3.018695 4.799517 11.244322 20 6 0 0.115852 6.480808 8.667217 21 6 0 -0.086019 6.465473 10.054488 22 6 0 0.860616 5.913223 10.902557 23 6 0 2.039221 5.369926 10.371965 24 6 0 2.256256 5.391088 8.987853 25 6 0 1.301062 5.942406 8.147396 26 6 0 0.035746 9.647542 2.741037 27 6 0 1.180605 9.352734 2.001558 28 6 0 1.317821 9.841538 0.709774 29 6 0 0.344642 10.630108 0.110799 30 6 0 -0.802652 10.931871 0.838561 31 6 0 -0.936644 10.439926 2.127591 32 1 0 3.993291 11.599746 6.143136 33 1 0 0.957343 12.408753 3.420563 34 1 0 0.910666 8.008385 5.338725 35 1 0 -2.250707 8.920880 4.100028 36 1 0 -2.741427 7.100845 8.960838 37 1 0 -0.981899 6.909358 10.478303 38 1 0 0.703281 5.906374 11.976379 39 1 0 3.171951 4.972950 8.582136 40 1 0 1.461085 5.956376 7.074575 41 1 0 1.963387 8.752890 2.449118 42 1 0 0.489176 10.996771 -0.899731 43 1 0 -1.595819 11.543555 0.421357 44 1 0 -0.966677 11.065649 4.822920 45 1 0 -0.325095 10.071946 6.147406 46 1 0 -0.460536 6.479588 3.636620 47 1 0 -2.237159 6.447730 3.586661 48 1 0 -1.328171 7.382694 2.382646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863760 0.000000 3 F 8.733011 5.428644 0.000000 4 O 4.635144 4.239386 4.785620 0.000000 5 N 5.392462 3.921012 5.500689 2.796523 0.000000 6 N 5.837219 5.213201 6.138104 3.043944 1.348690 7 N 7.581673 5.393583 5.327476 4.326636 2.190163 8 N 2.554926 5.225013 7.419552 2.754108 4.300854 9 N 9.355528 12.634082 13.100992 8.972508 10.014409 10 C 7.128353 5.889313 5.992298 3.938879 2.076760 11 C 6.570782 4.087222 4.971778 3.668084 1.348110 12 C 4.052810 3.015571 5.780500 2.424038 1.438171 13 C 4.015902 2.882134 4.876733 1.400712 2.470772 14 C 2.850405 2.983450 5.903737 2.437701 3.827636 15 C 3.745738 3.809501 5.661154 2.928718 5.016111 16 C 1.739036 4.189960 7.179654 2.931339 4.220959 17 C 1.716567 6.278698 9.534161 4.965394 5.830704 18 C 2.543351 6.297330 8.779793 4.056943 5.236652 19 C 8.189714 11.511374 12.200396 7.932523 9.009602 20 C 3.981850 7.575028 9.461090 4.720282 5.919381 21 C 4.704473 8.651199 10.793452 6.030312 6.883946 22 C 6.078549 9.876235 11.579214 6.911664 7.784403 23 C 6.764068 10.153066 11.168867 6.719995 7.844789 24 C 6.289912 9.255986 9.884511 5.572099 7.009104 25 C 4.972657 7.939620 8.961148 4.441478 5.999992 26 C 5.247024 2.379051 3.625400 2.349969 2.985519 27 C 6.422562 3.629743 2.350005 2.636668 3.581647 28 C 7.599978 4.087296 1.341356 4.023541 4.594052 29 C 7.835705 3.621490 2.352051 4.934772 5.084817 30 C 6.907850 2.348022 3.611057 4.787698 4.681682 31 C 5.574901 1.357954 4.070970 3.677107 3.673880 32 H 7.898888 6.962867 6.646221 4.665274 3.118335 33 H 6.783424 3.493072 4.683995 4.141636 2.136724 34 H 4.131604 4.777629 5.740637 0.974872 3.121264 35 H 2.848729 2.256494 6.239820 3.357783 4.123856 36 H 2.454899 7.189365 10.613400 6.027533 6.750348 37 H 4.430318 8.648784 11.311801 6.527046 7.122351 38 H 6.783545 10.734972 12.616337 7.930065 8.622202 39 H 7.116088 9.707987 9.734535 5.768842 7.354715 40 H 4.905876 7.328629 7.973586 3.605052 5.531611 41 H 6.565959 4.516080 2.597020 2.234529 3.670511 42 H 8.875075 4.510982 2.592020 5.978596 6.048021 43 H 7.342804 2.557700 4.511990 5.757630 5.425811 44 H 4.146237 2.310378 6.075940 3.361121 2.076681 45 H 3.445877 3.824465 6.738888 2.745746 2.037284 46 H 4.228437 4.648483 5.551572 2.575302 5.108288 47 H 3.524386 4.388891 6.639289 3.918376 5.933098 48 H 4.643542 3.487171 4.936474 3.313155 5.221225 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328760 6.299995 0.000000 9 N 8.973135 10.984423 7.627022 0.000000 10 C 1.321009 1.357890 5.594751 9.666316 0.000000 11 C 2.205726 1.317773 5.569070 11.133397 2.082090 12 C 2.418199 3.591949 3.338789 9.967821 3.454967 13 C 3.272367 4.321679 2.944760 9.960024 4.223126 14 C 4.572806 5.829176 2.471312 10.035112 5.664207 15 C 5.680347 6.807320 3.163208 10.342887 6.674053 16 C 4.635997 6.352165 1.302442 8.888754 5.892630 17 C 5.883082 7.934091 2.304454 7.768494 7.202255 18 C 5.085587 7.221954 1.375633 6.865724 6.376122 19 C 8.031118 10.112507 6.475300 1.168766 8.816144 20 C 5.438860 7.670258 2.454147 5.398967 6.630881 21 C 6.310800 8.575675 3.722547 4.838425 7.465468 22 C 7.025712 9.267551 4.866203 3.514997 8.056111 23 C 6.975533 9.139580 5.077304 2.599058 7.891047 24 C 6.190168 8.288338 4.238514 3.518975 7.097349 25 C 5.372767 7.514806 2.857949 4.842397 6.427443 26 C 4.016075 4.260354 4.406558 11.292528 4.595297 27 C 4.357302 4.244886 5.177672 11.458911 4.643631 28 C 5.441192 4.805729 6.533508 12.772767 5.489761 29 C 6.146368 5.339057 7.199781 13.860038 6.209665 30 C 5.910003 5.347149 6.670829 13.731746 6.172988 31 C 4.915368 4.833833 5.335930 12.512304 5.420429 32 H 2.098681 2.148337 6.199479 9.310333 1.081124 33 H 3.233185 2.146560 6.076305 12.096260 3.142761 34 H 3.103941 4.807988 1.935342 8.111006 4.177971 35 H 5.074700 6.119573 3.319261 10.937707 6.123120 36 H 6.742264 8.827257 3.347064 7.724240 8.050922 37 H 6.663235 8.907116 4.061392 5.644703 7.857543 38 H 7.841050 10.072274 5.827919 3.489050 8.842683 39 H 6.480285 8.431803 4.882523 3.496853 7.249001 40 H 5.008669 7.016246 2.507351 5.660661 6.028758 41 H 4.118338 4.243413 4.925903 10.649689 4.388135 42 H 7.088943 6.052816 8.276973 14.860615 7.027413 43 H 6.715059 6.067293 7.428513 14.643065 6.969808 44 H 3.253392 3.987933 4.074384 10.915555 4.125917 45 H 2.493389 4.192320 2.733101 9.158536 3.735524 46 H 5.545585 6.777769 2.967968 9.600228 6.505926 47 H 6.584170 7.818510 3.476653 10.545913 7.647046 48 H 6.031580 6.808081 4.164773 11.290640 6.877586 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304377 1.554895 0.000000 14 C 4.747880 2.550081 1.563662 0.000000 15 C 5.799608 3.915476 2.550956 1.532832 0.000000 16 C 5.398419 2.952382 2.506626 1.501459 2.481892 17 C 7.139606 4.728554 4.784977 3.914216 4.696344 18 C 6.566714 4.325349 4.233778 3.664229 4.351873 19 C 10.172006 8.884369 8.870485 8.898432 9.237990 20 C 7.241559 5.291432 5.235172 4.919459 5.471001 21 C 8.212602 6.310298 6.467761 6.131429 6.771343 22 C 9.070406 7.388321 7.531052 7.326467 7.878933 23 C 9.065043 7.595066 7.571280 7.521828 7.911668 24 C 8.190585 6.771043 6.549840 6.575238 6.836927 25 C 7.236290 5.580100 5.299683 5.214951 5.529376 26 C 3.193619 2.500485 1.520111 2.535435 3.005854 27 C 3.504968 3.549041 2.527362 3.634963 3.696396 28 C 4.155941 4.682130 3.803578 4.789678 4.712362 29 C 4.520831 5.038514 4.344056 5.138018 5.153638 30 C 4.277727 4.361764 3.843307 4.427359 4.681268 31 C 3.628518 3.091637 2.556929 3.118308 3.634376 32 H 3.125425 4.440467 5.149507 6.561061 7.512738 33 H 1.080963 2.858913 3.495113 4.821253 5.814858 34 H 4.215237 2.625164 1.921659 2.517417 3.105428 35 H 4.912292 2.757094 2.171624 1.093876 2.160372 36 H 8.063057 5.683736 5.844304 4.953099 5.701634 37 H 8.459147 6.447187 6.751752 6.296961 7.059313 38 H 9.902841 8.241832 8.490327 8.261563 8.866873 39 H 8.440700 7.245032 6.901538 7.053428 7.171490 40 H 6.700781 5.114510 4.593263 4.584608 4.737984 41 H 3.752393 3.784718 2.716778 3.877899 3.845750 42 H 5.346155 6.082829 5.428263 6.192977 6.127458 43 H 4.970973 5.045139 4.692794 5.099413 5.394533 44 H 2.759485 1.091477 2.191815 2.837826 4.246160 45 H 3.315845 1.091665 2.183751 2.738524 4.175269 46 H 5.931281 4.199219 2.760642 2.162460 1.092016 47 H 6.775573 4.719224 3.508382 2.175906 1.093365 48 H 5.770919 4.236037 2.811595 2.171047 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227138 1.371364 0.000000 19 C 7.729389 6.613735 5.696979 0.000000 20 C 3.589486 2.535872 1.466908 4.230213 0.000000 21 C 4.716617 3.035366 2.501068 3.718919 1.401965 22 C 5.971194 4.412397 3.772069 2.452438 2.423544 23 C 6.315893 5.208304 4.266706 1.430295 2.799923 24 C 5.529697 4.940239 3.758767 2.454165 2.423143 25 C 4.145937 3.758020 2.480763 3.721210 1.401718 26 C 3.850928 6.218125 5.724527 10.232653 6.719690 27 C 4.874080 7.224451 6.535250 10.466090 7.335712 28 C 6.135476 8.524662 7.894718 11.802188 8.721247 29 C 6.577663 8.974697 8.533169 12.849190 9.512167 30 C 5.862122 8.191516 7.934872 12.668399 9.052264 31 C 4.509254 6.818612 6.572913 11.426885 7.716805 32 H 6.666018 7.780123 6.865049 8.556580 6.899931 33 H 5.689314 7.583207 7.137527 11.106793 7.960906 34 H 2.466824 4.186000 3.161957 7.043912 3.747544 35 H 2.120463 4.265967 4.329932 9.787398 5.693309 36 H 3.493610 1.080800 2.212800 6.609797 2.938487 37 H 4.822651 2.750606 2.726317 4.587261 2.160727 38 H 6.864050 5.083378 4.650552 2.668741 3.409633 39 H 6.173846 5.880328 4.631039 2.672228 3.408902 40 H 3.759265 4.020167 2.676303 4.599050 2.149696 41 H 4.895909 7.126493 6.260937 9.700436 6.873173 42 H 7.646479 10.046737 9.613951 13.866595 10.585830 43 H 6.503836 8.747392 8.633260 13.561429 9.826263 44 H 3.391064 5.110222 4.976096 9.817433 6.080399 45 H 2.538377 3.850937 3.471624 8.059652 4.409099 46 H 2.756637 4.809400 4.181185 8.532574 5.063511 47 H 2.706587 4.537708 4.424990 9.432941 5.599090 48 H 3.435135 5.729429 5.403168 10.202810 6.511101 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788954 2.426217 1.401185 0.000000 25 C 2.415490 2.790296 2.412740 1.386619 0.000000 26 C 7.976650 9.013098 8.974573 7.878500 6.675161 27 C 8.648138 9.547796 9.309333 8.103084 7.029664 28 C 10.034553 10.933138 10.671160 9.445303 8.397722 29 C 10.789189 11.788862 11.654725 10.483495 9.352870 30 C 10.266235 11.368258 11.397248 10.318340 9.096123 31 C 8.908172 10.035995 10.125728 9.096623 7.840476 32 H 7.635457 8.049986 7.778948 7.046782 6.578043 33 H 8.967728 9.908657 9.951760 9.051492 8.017153 34 H 5.060868 5.945455 5.793842 4.687962 3.508463 35 H 6.794887 8.062302 8.387487 7.527481 6.153662 36 H 2.941252 4.260919 5.276547 5.282124 4.283152 37 H 1.085934 2.137086 3.392392 3.874562 3.402945 38 H 2.151569 1.085309 2.155610 3.407131 3.875532 39 H 3.874250 3.407453 2.155030 1.085331 2.151527 40 H 3.395967 3.875032 3.398668 2.147668 1.084780 41 H 8.202073 8.985569 8.615202 7.358162 6.388104 42 H 11.868380 12.855910 12.693114 11.502633 10.395013 43 H 10.993800 12.148673 12.261395 11.228365 9.972787 44 H 7.021857 8.176091 8.501092 7.741744 6.514783 45 H 5.322508 6.427467 6.748768 6.053258 4.868002 46 H 6.428802 7.406757 7.269457 6.099302 4.872258 47 H 6.816194 7.962677 8.092554 7.104937 5.794365 48 H 7.825688 8.918464 8.900549 7.774533 6.497664 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.572032 5.487525 6.306414 7.116314 7.182314 33 H 2.989212 3.376784 3.750855 3.807035 3.456226 34 H 3.193791 3.607884 4.995339 5.875800 5.633268 35 H 2.757311 4.045241 5.007577 5.056802 4.096110 36 H 7.272157 8.299693 9.595256 10.015124 9.187328 37 H 8.270340 9.083045 10.455168 11.094540 10.446883 38 H 9.986665 10.564198 11.949877 12.776317 12.311557 39 H 8.112091 8.151808 9.440076 10.571691 10.548420 40 H 5.868206 6.111417 7.458263 8.460755 8.292643 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937636 4.861620 4.910533 3.989977 45 H 3.451619 4.469055 5.685077 6.099239 5.399201 46 H 3.329308 3.690764 4.799134 5.505138 5.269630 47 H 4.014968 4.757384 5.694936 6.019934 5.451366 48 H 2.668004 3.212513 3.980664 4.301778 3.906024 31 32 33 34 35 31 C 0.000000 32 H 6.463284 0.000000 33 H 3.022457 4.157388 0.000000 34 H 4.431289 4.800784 4.800496 0.000000 35 H 2.815097 7.094937 4.787329 3.515863 0.000000 36 H 7.816646 8.575312 8.517595 5.223132 5.213521 37 H 9.066495 8.096044 9.155091 5.586137 6.807237 38 H 10.965449 8.790073 10.749301 6.965623 8.935893 39 H 9.403697 7.108990 9.318663 4.984675 8.067258 40 H 7.093939 6.255179 7.432276 2.743515 5.604784 41 H 3.370407 5.086342 3.914226 3.164228 4.529052 42 H 3.392303 7.889511 4.569225 6.930111 6.067444 43 H 2.136292 7.998754 4.032672 6.554419 4.565077 44 H 2.767170 5.160379 2.733567 3.624546 2.602180 45 H 4.082685 4.580682 3.813265 2.537588 3.037218 46 H 4.264753 7.234308 6.100169 2.667316 3.062575 47 H 4.444981 8.479230 6.765074 3.926089 2.525906 48 H 3.092735 7.761621 5.618017 3.760622 2.483241 36 37 38 39 40 36 H 0.000000 37 H 2.331374 0.000000 38 H 4.731412 2.467801 0.000000 39 H 6.295982 4.959798 4.299593 0.000000 40 H 4.746463 4.296709 4.960287 2.483330 0.000000 41 H 8.201648 8.748779 10.022935 7.304963 5.428411 42 H 11.083585 12.179108 13.847462 11.549438 9.483657 43 H 9.693958 11.090304 13.060712 11.510986 9.210132 44 H 5.999314 7.018429 8.976572 8.269276 6.088402 45 H 4.751999 5.402779 7.237850 6.645073 4.581265 46 H 5.825438 6.874965 8.440061 6.318469 3.973149 47 H 5.437152 7.020221 8.906549 7.509208 5.107248 48 H 6.734192 8.116872 9.916956 8.030668 5.641678 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423693 5.905336 4.471909 0.000000 45 H 4.544710 7.154054 6.047149 1.775764 0.000000 46 H 3.528947 6.471891 6.104960 4.763973 4.384909 47 H 4.924668 6.946538 6.033067 4.946477 4.832012 48 H 3.565979 5.209444 4.607717 4.432806 4.734095 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342979 0.0740153 0.0660855 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0392484830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9848824532 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000535 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245594 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001870 -0.000011341 0.000004118 2 9 -0.000000763 -0.000001148 0.000000557 3 9 -0.000000632 0.000001442 0.000001858 4 8 -0.000003297 -0.000007284 0.000000769 5 7 -0.000003627 0.000002056 0.000001879 6 7 0.000000369 -0.000002259 0.000000032 7 7 -0.000002812 -0.000000159 0.000000752 8 7 0.000002059 -0.000001089 -0.000000470 9 7 -0.009856952 0.005784515 -0.008823091 10 6 -0.000000372 0.000000616 0.000001358 11 6 -0.000000286 0.000002069 -0.000000081 12 6 0.000000395 -0.000001071 0.000000200 13 6 0.000003214 -0.000001610 -0.000000924 14 6 -0.000000384 -0.000003424 -0.000003660 15 6 -0.000004047 -0.000001492 -0.000000350 16 6 0.000008463 -0.000000000 0.000000430 17 6 -0.000006492 0.000006359 0.000002251 18 6 0.000011050 -0.000005964 0.000000405 19 6 0.009590558 -0.005628185 0.008586991 20 6 -0.000025682 0.000014830 -0.000023280 21 6 0.000018567 -0.000021093 0.000041356 22 6 -0.000128537 0.000059995 0.000057405 23 6 0.000314320 -0.000184540 0.000282990 24 6 0.000024255 0.000002517 -0.000151480 25 6 0.000043521 -0.000014643 0.000015222 26 6 0.000001903 0.000003430 0.000000690 27 6 -0.000000004 -0.000001667 -0.000000077 28 6 0.000002749 0.000000357 -0.000000656 29 6 0.000000192 0.000000361 0.000000257 30 6 0.000000618 -0.000000179 -0.000000209 31 6 0.000000909 -0.000000081 -0.000000533 32 1 -0.000001283 0.000001218 0.000001285 33 1 -0.000000929 0.000000969 0.000000795 34 1 0.000004321 0.000007050 -0.000001211 35 1 0.000002676 0.000004082 0.000001615 36 1 -0.000001424 -0.000000001 0.000000147 37 1 0.000002305 -0.000004118 0.000003538 38 1 0.000001850 -0.000001438 -0.000005226 39 1 -0.000003559 0.000002215 0.000004361 40 1 0.000004330 -0.000002525 0.000001944 41 1 0.000001131 0.000001223 0.000000236 42 1 0.000000896 0.000000611 0.000000335 43 1 0.000000421 -0.000000158 -0.000000197 44 1 -0.000000822 -0.000001070 -0.000001547 45 1 -0.000000802 0.000001660 0.000000760 46 1 0.000000934 -0.000000367 -0.000000218 47 1 0.000000832 -0.000000708 -0.000001705 48 1 0.000001738 0.000000042 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856952 RMS 0.001679380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438265 RMS 0.000895822 Search for a local minimum. Step number 183 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313831 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86059 0.00000 0.00000 0.00000 0.00000 1.86059 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14720 A41 2.15485 0.00000 0.00000 0.00001 0.00001 2.15486 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20939 -0.00000 0.00000 -0.00001 -0.00001 2.20938 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09498 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10438 -0.00000 0.00000 -0.00000 -0.00000 -3.10439 D5 1.19048 -0.00000 0.00000 -0.00001 -0.00001 1.19047 D6 -0.92759 -0.00000 0.00000 -0.00002 -0.00002 -0.92760 D7 -3.03108 -0.00000 0.00000 -0.00001 -0.00001 -3.03109 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03831 0.00000 0.00000 0.00000 0.00000 -3.03830 D13 0.10622 0.00000 0.00000 0.00000 0.00000 0.10622 D14 -1.58776 0.00000 0.00000 0.00001 0.00001 -1.58775 D15 2.55524 0.00000 0.00000 0.00001 0.00001 2.55525 D16 0.50298 0.00000 0.00000 0.00001 0.00001 0.50299 D17 1.42461 0.00000 0.00000 0.00000 0.00000 1.42462 D18 -0.71557 0.00000 0.00000 0.00000 0.00000 -0.71557 D19 -2.76783 0.00000 0.00000 0.00000 0.00000 -2.76783 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 -0.00000 0.00000 -0.00000 -0.00000 0.88150 D31 3.00794 0.00000 0.00000 0.00000 0.00000 3.00794 D32 -1.16127 -0.00000 0.00000 -0.00000 -0.00000 -1.16127 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06778 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02283 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 0.00000 0.00000 0.00000 0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04906 0.00000 0.00000 0.00000 0.00000 -0.04906 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02710 0.00000 0.00000 0.00000 0.00000 2.02710 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15164 0.00000 0.00000 0.00000 0.00000 -2.15164 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99810 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09735 D56 -1.08690 0.00000 0.00000 0.00001 0.00001 -1.08689 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 0.00000 0.00000 0.00000 0.00000 -1.10012 D62 0.99882 0.00000 0.00000 0.00000 0.00000 0.99883 D63 2.33623 0.00001 0.00000 0.00002 0.00002 2.33625 D64 -0.80285 0.00000 0.00000 0.00002 0.00002 -0.80283 D65 -1.81526 0.00001 0.00000 0.00002 0.00002 -1.81524 D66 1.32885 0.00001 0.00000 0.00002 0.00002 1.32887 D67 0.27367 0.00001 0.00000 0.00002 0.00002 0.27369 D68 -2.86540 0.00000 0.00000 0.00002 0.00002 -2.86539 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09574 0.00000 0.00000 0.00000 0.00000 3.09574 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84676 0.00001 0.00000 0.00003 0.00003 2.84678 D74 -0.29430 0.00001 0.00000 0.00003 0.00003 -0.29427 D75 -0.30964 0.00001 0.00000 0.00003 0.00003 -0.30961 D76 2.83249 0.00001 0.00000 0.00003 0.00003 2.83252 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03706 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 -0.00000 0.00000 -0.00000 -0.00000 -3.11079 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09505 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13110 -0.00000 0.00000 -0.00000 -0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033029 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997538 7.962143 6.677152 2 9 0 -2.063652 10.763869 2.812688 3 9 0 2.428672 9.543678 0.019784 4 8 0 1.047571 8.399552 4.456645 5 7 0 1.088657 11.116519 5.117647 6 7 0 2.051389 10.815343 6.012861 7 7 0 2.795048 12.356921 4.529064 8 7 0 -0.522159 7.364709 6.469192 9 7 0 3.799024 4.342095 11.942137 10 6 0 3.048331 11.587225 5.618690 11 6 0 1.553238 12.026006 4.237647 12 6 0 -0.156266 10.396457 5.119300 13 6 0 -0.093551 9.161880 4.176120 14 6 0 -1.385738 8.298795 4.350440 15 6 0 -1.353494 7.072620 3.431184 16 6 0 -1.511273 7.857998 5.780238 17 6 0 -2.202469 7.295751 8.044756 18 6 0 -0.884715 7.047241 7.757651 19 6 0 3.019210 4.799716 11.244040 20 6 0 0.116590 6.480544 8.667578 21 6 0 -0.085271 6.465172 10.054925 22 6 0 0.861349 5.913030 10.902955 23 6 0 2.040132 5.369784 10.372183 24 6 0 2.257152 5.390999 8.987865 25 6 0 1.301862 5.942250 8.147597 26 6 0 0.035890 9.647303 2.741428 27 6 0 1.180697 9.352571 2.001838 28 6 0 1.317757 9.841393 0.710045 29 6 0 0.344471 10.629906 0.111170 30 6 0 -0.802772 10.931592 0.839043 31 6 0 -0.936609 10.439629 2.128082 32 1 0 3.993618 11.599705 6.143194 33 1 0 0.957382 12.408578 3.420900 34 1 0 0.911157 8.008197 5.339024 35 1 0 -2.250397 8.920498 4.100610 36 1 0 -2.740701 7.100362 8.961414 37 1 0 -0.981179 6.908969 10.478762 38 1 0 0.704055 5.906139 11.976773 39 1 0 3.172849 4.972962 8.582075 40 1 0 1.461791 5.956287 7.074764 41 1 0 1.963560 8.752773 2.449318 42 1 0 0.488884 10.996586 -0.899372 43 1 0 -1.596018 11.543228 0.421920 44 1 0 -0.966435 11.065336 4.823410 45 1 0 -0.324672 10.071665 6.147834 46 1 0 -0.460124 6.479310 3.637032 47 1 0 -2.236749 6.447350 3.587217 48 1 0 -1.327913 7.382380 2.383140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863732 0.000000 3 F 8.733015 5.428642 0.000000 4 O 4.635179 4.239375 4.785624 0.000000 5 N 5.392507 3.921001 5.500697 2.796520 0.000000 6 N 5.837268 5.213187 6.138115 3.043930 1.348692 7 N 7.581715 5.393582 5.327492 4.326626 2.190159 8 N 2.554931 5.224988 7.419580 2.754142 4.300869 9 N 9.328348 12.607815 13.079634 8.947963 9.990624 10 C 7.128400 5.889306 5.992312 3.938864 2.076759 11 C 6.570824 4.087223 4.971790 3.668082 1.348110 12 C 4.052853 3.015555 5.780501 2.424039 1.438167 13 C 4.015926 2.882120 4.876731 1.400713 2.470769 14 C 2.850407 2.983427 5.903731 2.437708 3.827636 15 C 3.745722 3.809486 5.661145 2.928725 5.016112 16 C 1.739046 4.189935 7.179660 2.931358 4.220974 17 C 1.716553 6.278666 9.534192 4.965448 5.830758 18 C 2.543333 6.297291 8.779824 4.056984 5.236683 19 C 8.188936 11.510617 12.199911 7.931892 9.008980 20 C 3.981799 7.574963 9.461124 4.720305 5.919391 21 C 4.704420 8.651172 10.793570 6.030414 6.884029 22 C 6.078428 9.876167 11.579357 6.911757 7.784456 23 C 6.764000 10.152987 11.168909 6.719990 7.844770 24 C 6.289828 9.255803 9.884364 5.571933 7.008962 25 C 4.972627 7.939518 8.961100 4.441410 5.999926 26 C 5.247034 2.379049 3.625395 2.349968 2.985520 27 C 6.422576 3.629744 2.350001 2.636672 3.581654 28 C 7.599981 4.087298 1.341352 4.023545 4.594060 29 C 7.835694 3.621492 2.352049 4.934773 5.084822 30 C 6.907831 2.348026 3.611055 4.787696 4.681682 31 C 5.574890 1.357956 4.070966 3.677103 3.673878 32 H 7.898938 6.962859 6.646236 4.665257 3.118335 33 H 6.783462 3.493084 4.684009 4.141642 2.136726 34 H 4.131658 4.777613 5.740633 0.974864 3.121247 35 H 2.848725 2.256464 6.239806 3.357788 4.123852 36 H 2.454890 7.189333 10.613433 6.027590 6.750411 37 H 4.430251 8.648739 11.311896 6.527140 7.122447 38 H 6.783431 10.734905 12.616480 7.930160 8.622273 39 H 7.116011 9.707800 9.734376 5.768666 7.354551 40 H 4.905830 7.328498 7.973517 3.604951 5.531503 41 H 6.565985 4.516080 2.597016 2.234539 3.670522 42 H 8.875060 4.510986 2.592019 5.978598 6.048027 43 H 7.342776 2.557706 4.511988 5.757627 5.425810 44 H 4.146268 2.310362 6.075937 3.361122 2.076679 45 H 3.445935 3.824447 6.738892 2.745748 2.037279 46 H 4.228426 4.648472 5.551574 2.575313 5.108292 47 H 3.524358 4.388872 6.639275 3.918387 5.933100 48 H 4.643523 3.487161 4.936455 3.313153 5.221219 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328771 6.300010 0.000000 9 N 8.950613 10.963532 7.600128 0.000000 10 C 1.321009 1.357891 5.594764 9.645799 0.000000 11 C 2.205730 1.317771 5.569089 11.110590 2.082092 12 C 2.418193 3.591942 3.338799 9.942370 3.454961 13 C 3.272358 4.321673 2.944776 9.934459 4.223118 14 C 4.572800 5.829173 2.471314 10.008551 5.664202 15 C 5.680340 6.807318 3.163214 10.317002 6.674047 16 C 4.636007 6.352176 1.302435 8.861706 5.892641 17 C 5.883148 7.934148 2.304474 7.741550 7.202322 18 C 5.085626 7.221989 1.375631 6.838505 6.376164 19 C 8.030546 10.111997 6.474540 1.142307 8.815650 20 C 5.438884 7.670283 2.454109 5.371780 6.630914 21 C 6.310910 8.575784 3.722569 4.812149 7.465592 22 C 7.025801 9.267654 4.866182 3.489652 8.056230 23 C 6.975523 9.139585 5.077243 2.571887 7.891054 24 C 6.190032 8.288203 4.238374 3.493607 7.097220 25 C 5.372701 7.514744 2.857882 4.816103 6.427384 26 C 4.016072 4.260356 4.406572 11.267629 4.595295 27 C 4.357306 4.244893 5.177698 11.435473 4.643635 28 C 5.441200 4.805744 6.533531 12.749857 5.489773 29 C 6.146375 5.339073 7.199792 13.836267 6.209677 30 C 5.910004 5.347161 6.670830 13.706812 6.172995 31 C 4.915364 4.833838 5.335928 12.486865 5.420430 32 H 2.098681 2.148339 6.199492 9.291852 1.081124 33 H 3.233189 2.146558 6.076326 12.072885 3.142764 34 H 3.103910 4.807960 1.935394 8.085863 4.177939 35 H 5.074693 6.119566 3.319257 10.910858 6.123113 36 H 6.742342 8.827324 3.347086 7.698101 8.051002 37 H 6.663369 8.907242 4.061410 5.619666 7.857692 38 H 7.841163 10.072398 5.827905 3.467891 8.842827 39 H 6.480120 8.431636 4.882399 3.475644 7.248837 40 H 5.008562 7.016144 2.507275 5.635565 6.028659 41 H 4.118344 4.243418 4.925942 10.627165 4.388139 42 H 7.088952 6.052836 8.276984 14.837238 7.027428 43 H 6.715059 6.067305 7.428505 14.617736 6.969815 44 H 3.253391 3.987930 4.074385 10.889804 4.125915 45 H 2.493380 4.192310 2.733108 9.132732 3.735514 46 H 5.545579 6.777770 2.967981 9.575114 6.505922 47 H 6.584167 7.818509 3.476658 10.519855 7.647043 48 H 6.031567 6.808072 4.164778 11.265134 6.877573 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304378 1.554896 0.000000 14 C 4.747884 2.550085 1.563665 0.000000 15 C 5.799613 3.915480 2.550959 1.532833 0.000000 16 C 5.398435 2.952398 2.506639 1.501460 2.481888 17 C 7.139659 4.728596 4.785009 3.914219 4.696338 18 C 6.566745 4.325365 4.233793 3.664218 4.351863 19 C 10.171425 8.883670 8.869794 8.897687 9.237280 20 C 7.241574 5.291418 5.235162 4.919421 5.470971 21 C 8.212692 6.310343 6.467816 6.131438 6.771360 22 C 9.070475 7.388323 7.531080 7.326440 7.878930 23 C 9.065036 7.595024 7.571247 7.521773 7.911625 24 C 8.190445 6.770893 6.549675 6.575076 6.836762 25 C 7.236227 5.580025 5.299606 5.214872 5.529304 26 C 3.193626 2.500486 1.520109 2.535433 3.005851 27 C 3.504980 3.549047 2.527365 3.634963 3.696394 28 C 4.155955 4.682133 3.803578 4.789673 4.712355 29 C 4.520844 5.038512 4.344052 5.138007 5.153627 30 C 4.277737 4.361759 3.843301 4.427345 4.681256 31 C 3.628525 3.091631 2.556922 3.118295 3.634366 32 H 3.125427 4.440462 5.149497 6.561055 7.512729 33 H 1.080963 2.858917 3.495120 4.821263 5.814869 34 H 4.215221 2.625158 1.921657 2.517433 3.105446 35 H 4.912291 2.757095 2.171624 1.093877 2.160375 36 H 8.063117 5.683783 5.844339 4.953105 5.701627 37 H 8.459246 6.447238 6.751798 6.296952 7.059302 38 H 9.902926 8.241847 8.490360 8.261536 8.866864 39 H 8.440535 7.244868 6.901365 7.053269 7.171333 40 H 6.700678 5.114397 4.593153 4.584507 4.737901 41 H 3.752404 3.784727 2.716785 3.877906 3.845754 42 H 5.346169 6.082827 5.428259 6.192965 6.127445 43 H 4.970982 5.045131 4.692787 5.099396 5.394519 44 H 2.759485 1.091477 2.191815 2.837827 4.246161 45 H 3.315842 1.091665 2.183754 2.738531 4.175276 46 H 5.931290 4.199225 2.760647 2.162461 1.092016 47 H 6.775579 4.719231 3.508387 2.175909 1.093365 48 H 5.770917 4.236034 2.811592 2.171044 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227120 1.371372 0.000000 19 C 7.728616 6.612983 5.696219 0.000000 20 C 3.589436 2.535844 1.466876 4.229485 0.000000 21 C 4.716608 3.035320 2.501076 3.718272 1.402039 22 C 5.971136 4.412278 3.772017 2.451973 2.423561 23 C 6.315825 5.208256 4.266658 1.429583 2.799907 24 C 5.529555 4.940218 3.758709 2.453706 2.423159 25 C 4.145866 3.758042 2.480763 3.720569 1.401789 26 C 3.850934 6.218145 5.724537 10.231995 6.719683 27 C 4.874090 7.224484 6.535277 10.465510 7.335731 28 C 6.135481 8.524686 7.894740 11.801631 8.721264 29 C 6.577659 8.974703 8.533175 12.848586 9.512164 30 C 5.862112 8.191507 7.934862 12.667731 9.052238 31 C 4.509246 6.818606 6.572901 11.426189 7.716773 32 H 6.666028 7.780196 6.865096 8.556165 6.899977 33 H 5.689333 7.583251 7.137553 11.106189 7.960914 34 H 2.466859 4.186076 3.162017 7.043256 3.747577 35 H 2.120463 4.265957 4.329911 9.786634 5.693260 36 H 3.493621 1.080802 2.212815 6.609080 2.938473 37 H 4.822632 2.750552 2.726329 4.586689 2.160793 38 H 6.863999 5.083273 4.650516 2.668522 3.409666 39 H 6.173712 5.880315 4.630997 2.672017 3.408935 40 H 3.759177 4.020180 2.676304 4.598486 2.149760 41 H 4.895929 7.126545 6.260983 9.699907 6.873216 42 H 7.646473 10.046740 9.613956 13.866009 10.585829 43 H 6.503820 8.747370 8.633239 13.560737 9.826224 44 H 3.391074 5.110246 4.976096 9.816712 6.080369 45 H 2.538399 3.850991 3.471642 8.058928 4.409079 46 H 2.756634 4.809405 4.181187 8.531904 5.063497 47 H 2.706583 4.537688 4.424973 9.432219 5.599052 48 H 3.435129 5.729420 5.403158 10.202117 6.511073 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789159 2.426592 1.401386 0.000000 25 C 2.415675 2.790503 2.412787 1.386545 0.000000 26 C 7.976708 9.013140 8.974551 7.878332 6.675085 27 C 8.648234 9.547895 9.309344 8.102924 7.029602 28 C 10.034647 10.933241 10.671177 9.445146 8.397663 29 C 10.789252 11.788923 11.654722 10.483331 9.352801 30 C 10.266265 11.368271 11.397217 10.318169 9.096041 31 C 8.908193 10.035992 10.125685 9.096449 7.840390 32 H 7.635601 8.050137 7.778970 7.046666 6.577992 33 H 8.967803 9.908709 9.951749 9.051349 8.017090 34 H 5.060980 5.945547 5.793833 4.687800 3.508400 35 H 6.794870 8.062241 8.387421 7.527325 6.153585 36 H 2.941180 4.260763 5.276507 5.282154 4.283205 37 H 1.085930 2.136994 3.392457 3.874763 3.403109 38 H 2.151524 1.085299 2.155803 3.407499 3.875728 39 H 3.874445 3.407821 2.155227 1.085321 2.151484 40 H 3.396133 3.875235 3.398740 2.147581 1.084778 41 H 8.202200 8.985710 8.615235 7.358011 6.388056 42 H 11.868445 12.855979 12.693117 11.502471 10.394945 43 H 10.993807 12.148658 12.261351 11.228191 9.972700 44 H 7.021873 8.176057 8.501037 7.741595 6.514706 45 H 5.322543 6.427446 6.748712 6.053117 4.867929 46 H 6.428846 7.406794 7.269428 6.099133 4.872189 47 H 6.816188 7.962646 8.092504 7.104789 5.794304 48 H 7.825708 8.918470 8.900510 7.774361 6.497588 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572028 5.487528 6.306425 7.116326 7.182322 33 H 2.989226 3.376802 3.750873 3.807053 3.456243 34 H 3.193785 3.607880 4.995335 5.875794 5.633260 35 H 2.757304 4.045236 5.007565 5.056783 4.096088 36 H 7.272179 8.299729 9.595282 10.015129 9.187318 37 H 8.270383 9.083123 10.455240 11.094579 10.446889 38 H 9.986709 10.564298 11.949980 12.776377 12.311569 39 H 8.111913 8.151635 9.439907 10.571518 10.548241 40 H 5.868100 6.111328 7.458180 8.460660 8.292534 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937639 4.861620 4.910528 3.989969 45 H 3.451621 4.469061 5.685081 6.099238 5.399196 46 H 3.329311 3.690769 4.799137 5.505136 5.269626 47 H 4.014965 4.757380 5.694924 6.019915 5.451346 48 H 2.667996 3.212501 3.980648 4.301760 3.906009 31 32 33 34 35 31 C 0.000000 32 H 6.463283 0.000000 33 H 3.022473 4.157389 0.000000 34 H 4.431280 4.800749 4.800489 0.000000 35 H 2.815078 7.094929 4.787333 3.515876 0.000000 36 H 7.816641 8.575401 8.517645 5.223212 5.213513 37 H 9.066498 8.096218 9.155169 5.586246 6.807201 38 H 10.965446 8.790254 10.749365 6.965720 8.935832 39 H 9.403516 7.108835 9.318498 4.984505 8.067104 40 H 7.093824 6.255089 7.432174 2.743415 5.604684 41 H 3.370408 5.086342 3.914240 3.164229 4.529054 42 H 3.392302 7.889528 4.569241 6.930106 6.067423 43 H 2.136292 7.998762 4.032687 6.554409 4.565051 44 H 2.767163 5.160378 2.733570 3.624542 2.602178 45 H 4.082679 4.580672 3.813265 2.537587 3.037224 46 H 4.264750 7.234301 6.100185 2.667336 3.062577 47 H 4.444967 8.479225 6.765085 3.926115 2.525910 48 H 3.092724 7.761606 5.618023 3.760629 2.483241 36 37 38 39 40 36 H 0.000000 37 H 2.331286 0.000000 38 H 4.731269 2.467736 0.000000 39 H 6.296015 4.959989 4.299969 0.000000 40 H 4.746503 4.296848 4.960481 2.483271 0.000000 41 H 8.201703 8.748890 10.023077 7.304798 5.428339 42 H 11.083586 12.179147 13.847529 11.549266 9.483565 43 H 9.693933 11.090287 13.060695 11.510805 9.210019 44 H 5.999343 7.018447 8.976550 8.269114 6.088288 45 H 4.752060 5.402831 7.237846 6.644920 4.581155 46 H 5.825443 6.874982 8.440090 6.318309 3.973074 47 H 5.437131 7.020181 8.906508 7.509073 5.107184 48 H 6.734181 8.116861 9.916954 8.030501 5.641589 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423701 5.905330 4.471899 0.000000 45 H 4.544723 7.154052 6.047141 1.775764 0.000000 46 H 3.528958 6.471890 6.104954 4.763977 4.384916 47 H 4.924671 6.946517 6.033044 4.946480 4.832024 48 H 3.565971 5.209426 4.607702 4.432804 4.734096 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344444 0.0740696 0.0661382 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9257981119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8714511392 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000538 0.000226 -0.000342 Rot= 1.000000 -0.000000 0.000015 0.000016 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156635 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003083 0.000004494 -0.000028960 2 9 0.000002101 0.000000747 -0.000004403 3 9 0.000007238 -0.000000223 -0.000003868 4 8 0.000001312 0.000003103 -0.000013396 5 7 0.000003481 0.000004473 0.000002838 6 7 -0.000000797 0.000002550 -0.000004842 7 7 0.000005703 0.000003936 0.000001064 8 7 -0.000005767 0.000011727 0.000003905 9 7 0.035482105 -0.020816628 0.031759617 10 6 -0.000003248 0.000001094 -0.000000968 11 6 -0.000004036 -0.000003504 0.000004143 12 6 -0.000005860 -0.000004902 0.000002056 13 6 -0.000001409 -0.000010942 0.000001439 14 6 0.000001195 -0.000006931 -0.000001034 15 6 -0.000002152 0.000004151 -0.000003511 16 6 -0.000023400 0.000008417 -0.000000108 17 6 0.000028830 -0.000006044 -0.000004892 18 6 -0.000042249 0.000007010 -0.000007451 19 6 -0.034525771 0.020259470 -0.030905212 20 6 0.000093253 -0.000048410 0.000083941 21 6 -0.000079727 0.000051183 -0.000152884 22 6 0.000460855 -0.000214215 -0.000206652 23 6 -0.001132671 0.000663897 -0.001017651 24 6 -0.000087166 -0.000008265 0.000546436 25 6 -0.000143952 0.000078928 -0.000052060 26 6 0.000005075 0.000003811 0.000003866 27 6 -0.000001268 0.000000376 -0.000001632 28 6 -0.000005947 0.000002375 0.000004224 29 6 0.000002105 -0.000000230 -0.000000533 30 6 -0.000000436 0.000000294 0.000000117 31 6 -0.000001726 0.000000114 0.000001279 32 1 -0.000001048 0.000001246 0.000001201 33 1 -0.000001081 0.000000309 0.000001014 34 1 -0.000004778 -0.000003745 0.000015350 35 1 0.000003185 0.000002616 0.000001468 36 1 0.000003222 -0.000001403 -0.000003837 37 1 -0.000013796 0.000006424 -0.000014383 38 1 -0.000011242 0.000002243 0.000018183 39 1 0.000014705 -0.000004062 -0.000013670 40 1 -0.000014795 0.000006507 -0.000006583 41 1 0.000000103 0.000000824 0.000001899 42 1 0.000000904 0.000000666 0.000000019 43 1 0.000000237 -0.000000106 -0.000000349 44 1 -0.000000096 -0.000000667 -0.000001128 45 1 -0.000002006 -0.000001345 -0.000001468 46 1 0.000000782 -0.000000501 0.000000991 47 1 0.000001108 0.000000731 0.000000217 48 1 0.000002004 -0.000001593 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482105 RMS 0.006044997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971122 RMS 0.003224545 Search for a local minimum. Step number 184 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313774 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86059 -0.00001 0.00000 -0.00001 -0.00001 1.86059 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 -0.00001 0.00000 -0.00001 -0.00001 1.91483 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89026 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14720 0.00001 0.00000 0.00001 0.00001 2.14721 A41 2.15486 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20938 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09498 -0.00001 0.00000 -0.00000 -0.00001 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10439 0.00000 0.00000 0.00000 0.00000 -3.10439 D5 1.19047 -0.00000 0.00000 -0.00000 -0.00000 1.19047 D6 -0.92760 0.00000 0.00000 0.00000 0.00000 -0.92760 D7 -3.03109 -0.00000 0.00000 -0.00000 -0.00000 -3.03109 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03830 0.00000 0.00000 0.00000 0.00000 -3.03830 D13 0.10622 0.00000 0.00000 0.00000 0.00000 0.10622 D14 -1.58775 0.00000 0.00000 0.00000 0.00000 -1.58775 D15 2.55525 0.00000 0.00000 0.00000 0.00000 2.55525 D16 0.50299 0.00000 0.00000 0.00000 0.00000 0.50299 D17 1.42462 0.00000 0.00000 0.00000 0.00000 1.42462 D18 -0.71557 0.00000 0.00000 0.00000 0.00000 -0.71557 D19 -2.76783 0.00000 0.00000 0.00000 0.00000 -2.76783 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 0.00000 0.00000 0.00000 0.00000 0.88150 D31 3.00794 -0.00000 0.00000 -0.00000 -0.00000 3.00794 D32 -1.16127 0.00000 0.00000 0.00000 0.00000 -1.16127 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14534 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04906 0.00000 0.00000 0.00000 0.00000 -0.04906 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02710 0.00000 0.00000 0.00000 0.00000 2.02710 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15164 0.00000 0.00000 0.00000 0.00000 -2.15164 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99810 -0.00000 0.00000 -0.00000 -0.00000 0.99810 D55 3.09735 -0.00000 0.00000 -0.00000 -0.00000 3.09734 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08690 D57 -1.12084 0.00001 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97840 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 -0.00000 0.00000 -0.00000 -0.00000 -1.10012 D62 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99883 D63 2.33625 0.00001 0.00000 0.00001 0.00001 2.33626 D64 -0.80283 0.00001 0.00000 0.00001 0.00001 -0.80282 D65 -1.81524 0.00001 0.00000 0.00001 0.00001 -1.81523 D66 1.32887 0.00001 0.00000 0.00001 0.00001 1.32887 D67 0.27369 0.00001 0.00000 0.00001 0.00001 0.27370 D68 -2.86539 0.00001 0.00000 0.00001 0.00001 -2.86538 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09574 0.00000 0.00000 0.00000 0.00000 3.09574 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03173 D73 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 D74 -0.29427 0.00000 0.00000 0.00000 0.00000 -0.29427 D75 -0.30961 0.00000 0.00000 0.00000 0.00000 -0.30961 D76 2.83252 0.00000 0.00000 0.00000 0.00000 2.83253 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03706 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 0.00000 0.00000 0.00000 0.00000 -3.11079 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13110 0.00000 0.00000 0.00000 0.00000 -3.13110 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.970608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998094 7.962594 6.676534 2 9 0 -2.063723 10.764266 2.812096 3 9 0 2.428767 9.543731 0.019607 4 8 0 1.047189 8.399722 4.456345 5 7 0 1.088412 11.116695 5.117338 6 7 0 2.051054 10.815462 6.012628 7 7 0 2.794934 12.356984 4.528884 8 7 0 -0.522740 7.365017 6.468759 9 7 0 3.816516 4.331302 11.958649 10 6 0 3.048078 11.587276 5.618532 11 6 0 1.553124 12.026146 4.237372 12 6 0 -0.156562 10.396715 5.118891 13 6 0 -0.093854 9.162131 4.175722 14 6 0 -1.386110 8.299136 4.349938 15 6 0 -1.353876 7.072956 3.430689 16 6 0 -1.511782 7.858360 5.779730 17 6 0 -2.203141 7.296158 8.044201 18 6 0 -0.885388 7.047570 7.757201 19 6 0 3.018704 4.799555 11.244332 20 6 0 0.115847 6.480811 8.667219 21 6 0 -0.086049 6.465431 10.054485 22 6 0 0.860591 5.913193 10.902556 23 6 0 2.039225 5.369952 10.371972 24 6 0 2.256284 5.391159 8.987864 25 6 0 1.301086 5.942465 8.147405 26 6 0 0.035744 9.647542 2.741038 27 6 0 1.180595 9.352725 2.001552 28 6 0 1.317809 9.841530 0.709768 29 6 0 0.344636 10.630112 0.110801 30 6 0 -0.802651 10.931885 0.838569 31 6 0 -0.936641 10.439938 2.127600 32 1 0 3.993324 11.599696 6.143112 33 1 0 0.957356 12.408753 3.420577 34 1 0 0.910665 8.008379 5.338721 35 1 0 -2.250709 8.920894 4.100035 36 1 0 -2.741445 7.100804 8.960822 37 1 0 -0.981953 6.909270 10.478296 38 1 0 0.703236 5.906308 11.976376 39 1 0 3.172002 4.973065 8.582153 40 1 0 1.461128 5.956468 7.074587 41 1 0 1.963374 8.752872 2.449106 42 1 0 0.489167 10.996776 -0.899729 43 1 0 -1.595814 11.543577 0.421371 44 1 0 -0.966660 11.065649 4.822931 45 1 0 -0.325078 10.071936 6.147410 46 1 0 -0.460561 6.479588 3.636611 47 1 0 -2.237185 6.447747 3.586656 48 1 0 -1.328191 7.382708 2.382643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863774 0.000000 3 F 8.733012 5.428644 0.000000 4 O 4.635152 4.239386 4.785620 0.000000 5 N 5.392493 3.921008 5.500693 2.796525 0.000000 6 N 5.837253 5.213196 6.138100 3.043938 1.348690 7 N 7.581704 5.393576 5.327480 4.326638 2.190163 8 N 2.554926 5.225008 7.419553 2.754107 4.300841 9 N 9.355529 12.634068 13.100992 8.972501 10.014372 10 C 7.128386 5.889307 5.992294 3.938875 2.076760 11 C 6.570811 4.087216 4.971788 3.668088 1.348110 12 C 4.052838 3.015569 5.780502 2.424039 1.438171 13 C 4.015914 2.882134 4.876733 1.400712 2.470772 14 C 2.850404 2.983452 5.903734 2.437700 3.827636 15 C 3.745720 3.809503 5.661148 2.928718 5.016111 16 C 1.739036 4.189961 7.179653 2.931340 4.220962 17 C 1.716567 6.278705 9.534164 4.965402 5.830725 18 C 2.543352 6.297330 8.779796 4.056947 5.236654 19 C 8.189716 11.511361 12.200397 7.932518 9.009569 20 C 3.981851 7.575023 9.461092 4.720283 5.919371 21 C 4.704473 8.651207 10.793471 6.030331 6.883970 22 C 6.078549 9.876238 11.579230 6.911678 7.784413 23 C 6.764069 10.153055 11.168869 6.719991 7.844760 24 C 6.289914 9.255963 9.884495 5.572076 7.009041 25 C 4.972659 7.939599 8.961132 4.441453 5.999933 26 C 5.247033 2.379051 3.625400 2.349969 2.985518 27 C 6.422567 3.629743 2.350005 2.636668 3.581649 28 C 7.599981 4.087296 1.341356 4.023541 4.594054 29 C 7.835710 3.621490 2.352051 4.934772 5.084818 30 C 6.907857 2.348022 3.611057 4.787698 4.681681 31 C 5.574910 1.357954 4.070970 3.677107 3.673878 32 H 7.898923 6.962861 6.646212 4.665268 3.118335 33 H 6.783449 3.493066 4.684015 4.141644 2.136724 34 H 4.131615 4.777628 5.740638 0.974872 3.121254 35 H 2.848731 2.256495 6.239817 3.357783 4.123854 36 H 2.454898 7.189374 10.613403 6.027541 6.750375 37 H 4.430318 8.648806 11.311834 6.527079 7.122409 38 H 6.783544 10.734982 12.616363 7.930087 8.622232 39 H 7.116091 9.707955 9.734505 5.768804 7.354623 40 H 4.905879 7.328597 7.973552 3.605000 5.531517 41 H 6.565962 4.516080 2.597020 2.234529 3.670515 42 H 8.875079 4.510982 2.592020 5.978596 6.048022 43 H 7.342812 2.557700 4.511990 5.757630 5.425809 44 H 4.146265 2.310376 6.075943 3.361121 2.076681 45 H 3.445912 3.824464 6.738890 2.745746 2.037284 46 H 4.228418 4.648486 5.551568 2.575304 5.108290 47 H 3.524357 4.388891 6.639282 3.918376 5.933098 48 H 4.643528 3.487173 4.936466 3.313153 5.221224 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328746 6.299985 0.000000 9 N 8.973090 10.984380 7.627022 0.000000 10 C 1.321009 1.357890 5.594739 9.666268 0.000000 11 C 2.205726 1.317773 5.569060 11.133360 2.082090 12 C 2.418199 3.591949 3.338776 9.967792 3.454967 13 C 3.272363 4.321679 2.944755 9.960013 4.223123 14 C 4.572803 5.829175 2.471313 10.035113 5.664205 15 C 5.680343 6.807320 3.163219 10.342907 6.674049 16 C 4.636000 6.352168 1.302441 8.888754 5.892633 17 C 5.883109 7.934115 2.304454 7.768497 7.202283 18 C 5.085591 7.221958 1.375634 6.865725 6.376127 19 C 8.031077 10.112469 6.475300 1.168766 8.816101 20 C 5.438849 7.670250 2.454147 5.398968 6.630871 21 C 6.310831 8.575706 3.722551 4.838425 7.465503 22 C 7.025728 9.267569 4.866205 3.514997 8.056131 23 C 6.975499 9.139550 5.077304 2.599058 7.891013 24 C 6.190090 8.288267 4.238512 3.518975 7.097268 25 C 5.372693 7.514741 2.857945 4.842397 6.427369 26 C 4.016069 4.260351 4.406555 11.292519 4.595290 27 C 4.357296 4.244887 5.177671 11.458907 4.643625 28 C 5.441187 4.805731 6.533507 12.772763 5.489756 29 C 6.146363 5.339055 7.199779 13.860031 6.209659 30 C 5.909997 5.347144 6.670827 13.731736 6.172981 31 C 4.915362 4.833828 5.335927 12.512293 5.420423 32 H 2.098681 2.148337 6.199467 9.310279 1.081124 33 H 3.233185 2.146560 6.076297 12.096227 3.142761 34 H 3.103925 4.807980 1.935343 8.110999 4.177958 35 H 5.074698 6.119570 3.319259 10.937704 6.123117 36 H 6.742298 8.827288 3.347064 7.724245 8.050958 37 H 6.663307 8.907187 4.061400 5.644702 7.857621 38 H 7.841090 10.072316 5.827923 3.489050 8.842729 39 H 6.480169 8.431692 4.882518 3.496854 7.248876 40 H 5.008552 7.016142 2.507344 5.660660 6.028641 41 H 4.118332 4.243417 4.925903 10.649687 4.388131 42 H 7.088939 6.052815 8.276972 14.860609 7.027407 43 H 6.715054 6.067286 7.428510 14.643053 6.969801 44 H 3.253393 3.987932 4.074370 10.915524 4.125917 45 H 2.493392 4.192320 2.733084 9.158503 3.735526 46 H 5.545581 6.777771 2.967982 9.600252 6.505923 47 H 6.584167 7.818509 3.476668 10.545942 7.647044 48 H 6.031574 6.808078 4.164782 11.290659 6.877579 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304379 1.554895 0.000000 14 C 4.747881 2.550081 1.563662 0.000000 15 C 5.799610 3.915476 2.550956 1.532832 0.000000 16 C 5.398422 2.952384 2.506627 1.501459 2.481891 17 C 7.139627 4.728571 4.784985 3.914216 4.696335 18 C 6.566716 4.325349 4.233780 3.664230 4.351876 19 C 10.171973 8.884342 8.870475 8.898433 9.238009 20 C 7.241550 5.291421 5.235169 4.919460 5.471011 21 C 8.212628 6.310314 6.467775 6.131435 6.771348 22 C 9.070418 7.388326 7.531060 7.326472 7.878941 23 C 9.065017 7.595043 7.571272 7.521830 7.911685 24 C 8.190523 6.770995 6.549816 6.575236 6.836950 25 C 7.236233 5.580052 5.299658 5.214948 5.529398 26 C 3.193620 2.500485 1.520111 2.535435 3.005853 27 C 3.504975 3.549043 2.527362 3.634961 3.696393 28 C 4.155948 4.682132 3.803578 4.789676 4.712357 29 C 4.520834 5.038515 4.344056 5.138017 5.153635 30 C 4.277726 4.361764 3.843307 4.427358 4.681267 31 C 3.628516 3.091636 2.556929 3.118308 3.634376 32 H 3.125425 4.440467 5.149502 6.561058 7.512733 33 H 1.080963 2.858913 3.495117 4.821255 5.814862 34 H 4.215231 2.625156 1.921658 2.517421 3.105439 35 H 4.912290 2.757093 2.171623 1.093876 2.160372 36 H 8.063083 5.683757 5.844313 4.953099 5.701622 37 H 8.459207 6.447230 6.751781 6.296971 7.059312 38 H 9.902874 8.241851 8.490344 8.261570 8.866878 39 H 8.440607 7.244964 6.901501 7.053423 7.171519 40 H 6.700690 5.114437 4.593219 4.584601 4.738015 41 H 3.752403 3.784719 2.716778 3.877897 3.845747 42 H 5.346159 6.082831 5.428263 6.192975 6.127454 43 H 4.970970 5.045139 4.692794 5.099413 5.394532 44 H 2.759483 1.091477 2.191815 2.837825 4.246159 45 H 3.315845 1.091665 2.183751 2.738524 4.175270 46 H 5.931286 4.199220 2.760643 2.162460 1.092016 47 H 6.775574 4.719224 3.508382 2.175906 1.093365 48 H 5.770919 4.236036 2.811594 2.171047 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227138 1.371364 0.000000 19 C 7.729390 6.613738 5.696980 0.000000 20 C 3.589486 2.535872 1.466908 4.230214 0.000000 21 C 4.716620 3.035364 2.501069 3.718919 1.401966 22 C 5.971196 4.412396 3.772070 2.452438 2.423544 23 C 6.315894 5.208306 4.266707 1.430295 2.799924 24 C 5.529696 4.940243 3.758767 2.454165 2.423144 25 C 4.145935 3.758025 2.480763 3.721210 1.401718 26 C 3.850929 6.218131 5.724529 10.232645 6.719689 27 C 4.874079 7.224455 6.535252 10.466087 7.335713 28 C 6.135476 8.524666 7.894720 11.802185 8.721248 29 C 6.577663 8.974701 8.533171 12.849184 9.512167 30 C 5.862123 8.191521 7.934873 12.668390 9.052262 31 C 4.509255 6.818618 6.572914 11.426875 7.716802 32 H 6.666021 7.780152 6.865055 8.556532 6.899922 33 H 5.689317 7.583224 7.137528 11.106763 7.960898 34 H 2.466829 4.186009 3.161962 7.043906 3.747545 35 H 2.120463 4.265967 4.329931 9.787396 5.693308 36 H 3.493610 1.080800 2.212801 6.609802 2.938488 37 H 4.822657 2.750600 2.726318 4.587260 2.160728 38 H 6.864054 5.083375 4.650552 2.668742 3.409633 39 H 6.173843 5.880333 4.631039 2.672228 3.408902 40 H 3.759262 4.020173 2.676304 4.599050 2.149696 41 H 4.895908 7.126497 6.260941 9.700435 6.873176 42 H 7.646478 10.046741 9.613952 13.866590 10.585830 43 H 6.503837 8.747397 8.633261 13.561419 9.826260 44 H 3.391065 5.110238 4.976093 9.817405 6.080387 45 H 2.538380 3.850959 3.471623 8.059621 4.409085 46 H 2.756635 4.809389 4.181189 8.532597 5.063523 47 H 2.706586 4.537694 4.424995 9.432968 5.599104 48 H 3.435135 5.729422 5.403172 10.202828 6.511110 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788954 2.426216 1.401184 0.000000 25 C 2.415490 2.790296 2.412740 1.386619 0.000000 26 C 7.976665 9.013108 8.974567 7.878479 6.675140 27 C 8.648155 9.547809 9.309331 8.103065 7.029645 28 C 10.034570 10.933152 10.671159 9.445285 8.397704 29 C 10.789204 11.788873 11.654722 10.483477 9.352852 30 C 10.266247 11.368266 11.397241 10.318320 9.096104 31 C 8.908183 10.036002 10.125720 9.096602 7.840456 32 H 7.635497 8.050010 7.778912 7.046691 6.577964 33 H 8.967749 9.908668 9.951736 9.051438 8.017103 34 H 5.060885 5.945467 5.793837 4.687939 3.508438 35 H 6.794890 8.062304 8.387485 7.527475 6.153657 36 H 2.941246 4.260917 5.276552 5.282132 4.283160 37 H 1.085934 2.137085 3.392391 3.874562 3.402945 38 H 2.151569 1.085309 2.155610 3.407130 3.875532 39 H 3.874250 3.407453 2.155030 1.085331 2.151526 40 H 3.395967 3.875031 3.398668 2.147668 1.084780 41 H 8.202093 8.985585 8.615202 7.358143 6.388085 42 H 11.868394 12.855922 12.693111 11.502615 10.394995 43 H 10.993810 12.148679 12.261387 11.228344 9.972768 44 H 7.021869 8.176093 8.501068 7.741697 6.514738 45 H 5.322523 6.427470 6.748741 6.053204 4.867949 46 H 6.428808 7.406768 7.269478 6.099331 4.872286 47 H 6.816195 7.962685 8.092578 7.104976 5.794403 48 H 7.825694 8.918473 8.900564 7.774553 6.497683 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.572024 5.487517 6.306405 7.116305 7.182306 33 H 2.989219 3.376800 3.750872 3.807047 3.456230 34 H 3.193791 3.607884 4.995339 5.875800 5.633268 35 H 2.757310 4.045239 5.007574 5.056800 4.096109 36 H 7.272164 8.299698 9.595260 10.015128 9.187333 37 H 8.270369 9.083077 10.455200 11.094569 10.446909 38 H 9.986683 10.564221 11.949900 12.776337 12.311573 39 H 8.112057 8.151775 9.440044 10.571659 10.548388 40 H 5.868168 6.111378 7.458228 8.460722 8.292610 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937638 4.861622 4.910535 3.989979 45 H 3.451619 4.469056 5.685079 6.099240 5.399202 46 H 3.329310 3.690762 4.799132 5.505136 5.269630 47 H 4.014967 4.757380 5.694930 6.019929 5.451363 48 H 2.668003 3.212507 3.980657 4.301773 3.906022 31 32 33 34 35 31 C 0.000000 32 H 6.463276 0.000000 33 H 3.022458 4.157388 0.000000 34 H 4.431289 4.800769 4.800495 0.000000 35 H 2.815097 7.094934 4.787328 3.515866 0.000000 36 H 7.816653 8.575351 8.517616 5.223143 5.213521 37 H 9.066521 8.096129 9.155143 5.586168 6.807245 38 H 10.965463 8.790126 10.749329 6.965643 8.935897 39 H 9.403664 7.108849 9.318583 4.984639 8.067250 40 H 7.093905 6.255053 7.432198 2.743461 5.604776 41 H 3.370407 5.086333 3.914243 3.164229 4.529050 42 H 3.392303 7.889502 4.569237 6.930112 6.067442 43 H 2.136292 7.998746 4.032672 6.554418 4.565076 44 H 2.767170 5.160380 2.733563 3.624539 2.602179 45 H 4.082685 4.580684 3.813263 2.537579 3.037218 46 H 4.264755 7.234304 6.100177 2.667329 3.062575 47 H 4.444979 8.479227 6.765077 3.926100 2.525905 48 H 3.092735 7.761613 5.618021 3.760630 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.331357 0.000000 38 H 4.731407 2.467799 0.000000 39 H 6.295992 4.959797 4.299593 0.000000 40 H 4.746474 4.296710 4.960287 2.483329 0.000000 41 H 8.201653 8.748813 10.022961 7.304929 5.428370 42 H 11.083589 12.179137 13.847482 11.549407 9.483625 43 H 9.693964 11.090328 13.060726 11.510954 9.210101 44 H 5.999334 7.018467 8.976587 8.269211 6.088336 45 H 4.752025 5.402825 7.237867 6.645000 4.581186 46 H 5.825424 6.874965 8.440068 6.318506 3.973189 47 H 5.437134 7.020208 8.906549 7.509259 5.107302 48 H 6.734182 8.116873 9.916963 8.030693 5.641702 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423695 5.905338 4.471910 0.000000 45 H 4.544712 7.154055 6.047150 1.775764 0.000000 46 H 3.528945 6.471890 6.104961 4.763973 4.384910 47 H 4.924664 6.946532 6.033065 4.946476 4.832014 48 H 3.565973 5.209438 4.607716 4.432805 4.734095 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342978 0.0740156 0.0660854 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0395373976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9851713738 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245594 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001847 -0.000011262 0.000004144 2 9 -0.000000757 -0.000001139 0.000000561 3 9 -0.000000631 0.000001444 0.000001859 4 8 -0.000003265 -0.000007214 0.000000805 5 7 -0.000003572 0.000001959 0.000001818 6 7 0.000000351 -0.000002229 0.000000061 7 7 -0.000002814 -0.000000153 0.000000757 8 7 0.000002060 -0.000001094 -0.000000472 9 7 -0.009856990 0.005784383 -0.008823111 10 6 -0.000000374 0.000000622 0.000001361 11 6 -0.000000299 0.000002097 -0.000000060 12 6 0.000000406 -0.000001014 0.000000206 13 6 0.000003205 -0.000001547 -0.000000909 14 6 -0.000000378 -0.000003364 -0.000003619 15 6 -0.000004004 -0.000001484 -0.000000357 16 6 0.000008447 -0.000000057 0.000000411 17 6 -0.000006516 0.000006280 0.000002226 18 6 0.000011057 -0.000005921 0.000000421 19 6 0.009590594 -0.005628060 0.008587010 20 6 -0.000025685 0.000014812 -0.000023285 21 6 0.000018598 -0.000021026 0.000041365 22 6 -0.000128544 0.000059977 0.000057402 23 6 0.000314322 -0.000184532 0.000282991 24 6 0.000024259 0.000002524 -0.000151479 25 6 0.000043482 -0.000014725 0.000015214 26 6 0.000001824 0.000003280 0.000000631 27 6 0.000000046 -0.000001570 -0.000000039 28 6 0.000002749 0.000000356 -0.000000656 29 6 0.000000197 0.000000370 0.000000261 30 6 0.000000621 -0.000000174 -0.000000207 31 6 0.000000898 -0.000000100 -0.000000541 32 1 -0.000001282 0.000001216 0.000001284 33 1 -0.000000921 0.000000951 0.000000781 34 1 0.000004291 0.000006987 -0.000001243 35 1 0.000002645 0.000004038 0.000001615 36 1 -0.000001424 -0.000000010 0.000000146 37 1 0.000002312 -0.000004102 0.000003536 38 1 0.000001854 -0.000001432 -0.000005225 39 1 -0.000003560 0.000002212 0.000004361 40 1 0.000004335 -0.000002511 0.000001945 41 1 0.000001124 0.000001209 0.000000230 42 1 0.000000895 0.000000609 0.000000334 43 1 0.000000419 -0.000000161 -0.000000198 44 1 -0.000000811 -0.000001054 -0.000001543 45 1 -0.000000817 0.000001646 0.000000754 46 1 0.000000940 -0.000000361 -0.000000226 47 1 0.000000837 -0.000000715 -0.000001697 48 1 0.000001726 0.000000043 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009856990 RMS 0.001679379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438251 RMS 0.000895822 Search for a local minimum. Step number 185 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313830 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86059 0.00000 0.00000 0.00000 0.00000 1.86059 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85832 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A29 1.89026 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14721 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15486 0.00000 0.00000 0.00001 0.00001 2.15487 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D2 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10439 -0.00000 0.00000 -0.00000 -0.00000 -3.10439 D5 1.19047 -0.00000 0.00000 -0.00001 -0.00001 1.19046 D6 -0.92760 -0.00000 0.00000 -0.00002 -0.00002 -0.92762 D7 -3.03109 -0.00000 0.00000 -0.00001 -0.00001 -3.03111 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03830 0.00000 0.00000 0.00000 0.00000 -3.03830 D13 0.10622 0.00000 0.00000 0.00000 0.00000 0.10623 D14 -1.58775 0.00000 0.00000 0.00001 0.00001 -1.58774 D15 2.55525 0.00000 0.00000 0.00001 0.00001 2.55526 D16 0.50299 0.00000 0.00000 0.00001 0.00001 0.50300 D17 1.42462 0.00000 0.00000 0.00000 0.00000 1.42462 D18 -0.71557 0.00000 0.00000 0.00000 0.00000 -0.71556 D19 -2.76783 0.00000 0.00000 0.00000 0.00000 -2.76782 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13218 0.00000 0.00000 0.00000 0.00000 3.13219 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 -0.00000 0.00000 -0.00000 -0.00000 0.88150 D31 3.00794 0.00000 0.00000 0.00000 0.00000 3.00794 D32 -1.16127 -0.00000 0.00000 -0.00000 -0.00000 -1.16127 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14534 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95381 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06778 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02024 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04906 0.00000 0.00000 0.00000 0.00000 -0.04906 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02710 0.00000 0.00000 0.00000 0.00000 2.02710 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15164 0.00000 0.00000 0.00000 0.00000 -2.15163 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99810 0.00000 0.00000 0.00000 0.00000 0.99810 D55 3.09734 0.00000 0.00000 0.00001 0.00001 3.09735 D56 -1.08690 0.00000 0.00000 0.00001 0.00001 -1.08689 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97840 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 0.00000 0.00000 0.00000 0.00000 -1.10012 D62 0.99883 0.00000 0.00000 0.00000 0.00000 0.99883 D63 2.33626 0.00001 0.00000 0.00002 0.00002 2.33628 D64 -0.80282 0.00000 0.00000 0.00001 0.00001 -0.80281 D65 -1.81523 0.00001 0.00000 0.00002 0.00002 -1.81521 D66 1.32887 0.00001 0.00000 0.00002 0.00002 1.32889 D67 0.27370 0.00001 0.00000 0.00002 0.00002 0.27372 D68 -2.86538 0.00000 0.00000 0.00002 0.00002 -2.86537 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09574 0.00000 0.00000 0.00000 0.00000 3.09574 D72 -0.03173 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84679 0.00001 0.00000 0.00003 0.00003 2.84681 D74 -0.29427 0.00001 0.00000 0.00003 0.00003 -0.29424 D75 -0.30961 0.00001 0.00000 0.00003 0.00003 -0.30958 D76 2.83253 0.00001 0.00000 0.00003 0.00003 2.83255 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10400 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 -0.00000 0.00000 -0.00000 -0.00000 -3.11079 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13541 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03499 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13110 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033030 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997552 7.962112 6.677141 2 9 0 -2.063643 10.763889 2.812703 3 9 0 2.428654 9.543661 0.019772 4 8 0 1.047566 8.399537 4.456637 5 7 0 1.088675 11.116503 5.117647 6 7 0 2.051414 10.815312 6.012850 7 7 0 2.795072 12.356895 4.529058 8 7 0 -0.522163 7.364718 6.469195 9 7 0 3.799037 4.342143 11.942149 10 6 0 3.048358 11.587188 5.618675 11 6 0 1.553256 12.025993 4.237650 12 6 0 -0.156252 10.396450 5.119304 13 6 0 -0.093551 9.161876 4.176120 14 6 0 -1.385743 8.298801 4.350442 15 6 0 -1.353514 7.072629 3.431180 16 6 0 -1.511279 7.857998 5.780238 17 6 0 -2.202483 7.295722 8.044746 18 6 0 -0.884723 7.047234 7.757649 19 6 0 3.019219 4.799754 11.244050 20 6 0 0.116585 6.480547 8.667580 21 6 0 -0.085300 6.465130 10.054922 22 6 0 0.861324 5.913000 10.902955 23 6 0 2.040136 5.369810 10.372190 24 6 0 2.257180 5.391069 8.987877 25 6 0 1.301886 5.942308 8.147605 26 6 0 0.035888 9.647303 2.741429 27 6 0 1.180688 9.352561 2.001832 28 6 0 1.317746 9.841385 0.710039 29 6 0 0.344465 10.629910 0.111171 30 6 0 -0.802772 10.931605 0.839052 31 6 0 -0.936606 10.439640 2.128090 32 1 0 3.993651 11.599656 6.143170 33 1 0 0.957395 12.408578 3.420913 34 1 0 0.911156 8.008191 5.339020 35 1 0 -2.250399 8.920512 4.100617 36 1 0 -2.740719 7.100321 8.961399 37 1 0 -0.981232 6.908882 10.478756 38 1 0 0.704011 5.906074 11.976769 39 1 0 3.172899 4.973075 8.582092 40 1 0 1.461833 5.956378 7.074776 41 1 0 1.963547 8.752755 2.449306 42 1 0 0.488876 10.996591 -0.899370 43 1 0 -1.596013 11.543250 0.421934 44 1 0 -0.966418 11.065336 4.823421 45 1 0 -0.324656 10.071656 6.147838 46 1 0 -0.460149 6.479310 3.637023 47 1 0 -2.236775 6.447367 3.587212 48 1 0 -1.327932 7.382394 2.383137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863745 0.000000 3 F 8.733016 5.428642 0.000000 4 O 4.635187 4.239375 4.785624 0.000000 5 N 5.392537 3.920997 5.500701 2.796521 0.000000 6 N 5.837301 5.213183 6.138110 3.043924 1.348692 7 N 7.581746 5.393575 5.327496 4.326627 2.190159 8 N 2.554931 5.224984 7.419580 2.754140 4.300857 9 N 9.328350 12.607800 13.079634 8.947957 9.990588 10 C 7.128433 5.889300 5.992308 3.938860 2.076759 11 C 6.570852 4.087217 4.971800 3.668087 1.348110 12 C 4.052880 3.015554 5.780504 2.424039 1.438167 13 C 4.015938 2.882120 4.876731 1.400713 2.470769 14 C 2.850406 2.983429 5.903728 2.437708 3.827636 15 C 3.745704 3.809487 5.661140 2.928725 5.016112 16 C 1.739047 4.189937 7.179659 2.931360 4.220977 17 C 1.716553 6.278672 9.534195 4.965456 5.830780 18 C 2.543333 6.297291 8.779827 4.056987 5.236685 19 C 8.188938 11.510604 12.199912 7.931887 9.008947 20 C 3.981800 7.574958 9.461127 4.720306 5.919381 21 C 4.704420 8.651179 10.793589 6.030432 6.884052 22 C 6.078428 9.876170 11.579374 6.911770 7.784467 23 C 6.764002 10.152977 11.168910 6.719986 7.844742 24 C 6.289831 9.255781 9.884348 5.571910 7.008900 25 C 4.972629 7.939497 8.961084 4.441385 5.999867 26 C 5.247042 2.379049 3.625395 2.349968 2.985519 27 C 6.422581 3.629744 2.350001 2.636672 3.581656 28 C 7.599985 4.087298 1.341352 4.023545 4.594062 29 C 7.835699 3.621492 2.352049 4.934773 5.084823 30 C 6.907839 2.348026 3.611055 4.787697 4.681681 31 C 5.574899 1.357956 4.070966 3.677103 3.673875 32 H 7.898972 6.962853 6.646227 4.665251 3.118335 33 H 6.783486 3.493078 4.684028 4.141650 2.136726 34 H 4.131669 4.777612 5.740634 0.974864 3.121237 35 H 2.848727 2.256465 6.239803 3.357787 4.123850 36 H 2.454889 7.189341 10.613436 6.027599 6.750438 37 H 4.430250 8.648760 11.311929 6.527173 7.122505 38 H 6.783430 10.734915 12.616506 7.930182 8.622303 39 H 7.116013 9.707767 9.734346 5.768628 7.354460 40 H 4.905833 7.328466 7.973483 3.604900 5.531410 41 H 6.565989 4.516080 2.597016 2.234539 3.670525 42 H 8.875064 4.510986 2.592019 5.978598 6.048027 43 H 7.342784 2.557706 4.511988 5.757627 5.425808 44 H 4.146297 2.310360 6.075940 3.361122 2.076679 45 H 3.445970 3.824446 6.738894 2.745748 2.037279 46 H 4.228407 4.648474 5.551571 2.575314 5.108294 47 H 3.524329 4.388872 6.639269 3.918388 5.933101 48 H 4.643509 3.487163 4.936447 3.313152 5.221218 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328757 6.300000 0.000000 9 N 8.950569 10.963490 7.600129 0.000000 10 C 1.321009 1.357891 5.594752 9.645752 0.000000 11 C 2.205730 1.317771 5.569079 11.110553 2.082092 12 C 2.418193 3.591942 3.338786 9.942341 3.454961 13 C 3.272354 4.321673 2.944771 9.934449 4.223115 14 C 4.572798 5.829172 2.471315 10.008552 5.664200 15 C 5.680337 6.807317 3.163225 10.317021 6.674043 16 C 4.636010 6.352179 1.302435 8.861706 5.892644 17 C 5.883175 7.934172 2.304474 7.741552 7.202349 18 C 5.085630 7.221994 1.375631 6.838506 6.376169 19 C 8.030506 10.111960 6.474540 1.142307 8.815608 20 C 5.438873 7.670275 2.454109 5.371781 6.630905 21 C 6.310941 8.575815 3.722573 4.812149 7.465627 22 C 7.025817 9.267671 4.866184 3.489652 8.056249 23 C 6.975490 9.139556 5.077244 2.571887 7.891021 24 C 6.189954 8.288132 4.238372 3.493608 7.097139 25 C 5.372628 7.514680 2.857878 4.816103 6.427311 26 C 4.016066 4.260353 4.406569 11.267620 4.595288 27 C 4.357300 4.244895 5.177697 11.435468 4.643630 28 C 5.441195 4.805745 6.533530 12.749853 5.489768 29 C 6.146370 5.339071 7.199791 13.836261 6.209671 30 C 5.909999 5.347156 6.670827 13.706802 6.172989 31 C 4.915359 4.833832 5.335925 12.486854 5.420423 32 H 2.098681 2.148339 6.199480 9.291799 1.081124 33 H 3.233189 2.146558 6.076318 12.072853 3.142764 34 H 3.103894 4.807952 1.935395 8.085857 4.177925 35 H 5.074691 6.119564 3.319256 10.910855 6.123111 36 H 6.742376 8.827355 3.347085 7.698105 8.051037 37 H 6.663441 8.907312 4.061417 5.619665 7.857769 38 H 7.841202 10.072439 5.827909 3.467891 8.842873 39 H 6.480005 8.431526 4.882394 3.475645 7.248713 40 H 5.008446 7.016041 2.507268 5.635565 6.028542 41 H 4.118338 4.243422 4.925942 10.627163 4.388135 42 H 7.088947 6.052834 8.276983 14.837232 7.027422 43 H 6.715055 6.067299 7.428502 14.617724 6.969809 44 H 3.253392 3.987929 4.074371 10.889773 4.125916 45 H 2.493382 4.192311 2.733091 9.132699 3.735516 46 H 5.545576 6.777772 2.967994 9.575138 6.505919 47 H 6.584164 7.818509 3.476673 10.519884 7.647041 48 H 6.031561 6.808069 4.164787 11.265152 6.877567 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304380 1.554896 0.000000 14 C 4.747884 2.550085 1.563665 0.000000 15 C 5.799614 3.915480 2.550960 1.532833 0.000000 16 C 5.398438 2.952401 2.506640 1.501460 2.481887 17 C 7.139679 4.728613 4.785017 3.914219 4.696329 18 C 6.566748 4.325365 4.233794 3.664219 4.351867 19 C 10.171392 8.883644 8.869785 8.897688 9.237299 20 C 7.241566 5.291407 5.235159 4.919422 5.470981 21 C 8.212717 6.310359 6.467830 6.131443 6.771364 22 C 9.070488 7.388329 7.531088 7.326444 7.878938 23 C 9.065010 7.595001 7.571240 7.521774 7.911642 24 C 8.190384 6.770845 6.549651 6.575074 6.836785 25 C 7.236170 5.579978 5.299581 5.214869 5.529326 26 C 3.193627 2.500486 1.520109 2.535432 3.005851 27 C 3.504986 3.549048 2.527365 3.634961 3.696391 28 C 4.155962 4.682135 3.803578 4.789671 4.712351 29 C 4.520847 5.038514 4.344052 5.138006 5.153624 30 C 4.277736 4.361759 3.843301 4.427344 4.681254 31 C 3.628523 3.091631 2.556922 3.118295 3.634366 32 H 3.125427 4.440461 5.149493 6.561052 7.512725 33 H 1.080963 2.858917 3.495125 4.821265 5.814874 34 H 4.215216 2.625150 1.921656 2.517437 3.105457 35 H 4.912289 2.757094 2.171624 1.093877 2.160375 36 H 8.063143 5.683804 5.844348 4.953104 5.701616 37 H 8.459305 6.447281 6.751828 6.296963 7.059301 38 H 9.902959 8.241866 8.490376 8.261543 8.866869 39 H 8.440443 7.244801 6.901329 7.053264 7.171362 40 H 6.700588 5.114324 4.593109 4.584500 4.737931 41 H 3.752413 3.784729 2.716785 3.877904 3.845751 42 H 5.346172 6.082829 5.428259 6.192963 6.127442 43 H 4.970979 5.045132 4.692787 5.099396 5.394518 44 H 2.759483 1.091477 2.191815 2.837826 4.246161 45 H 3.315842 1.091665 2.183754 2.738531 4.175277 46 H 5.931294 4.199226 2.760648 2.162461 1.092016 47 H 6.775579 4.719231 3.508387 2.175909 1.093365 48 H 5.770917 4.236034 2.811591 2.171044 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227120 1.371372 0.000000 19 C 7.728616 6.612986 5.696220 0.000000 20 C 3.589436 2.535845 1.466876 4.229486 0.000000 21 C 4.716611 3.035318 2.501077 3.718272 1.402039 22 C 5.971138 4.412278 3.772017 2.451973 2.423561 23 C 6.315825 5.208258 4.266659 1.429583 2.799908 24 C 5.529554 4.940222 3.758710 2.453706 2.423159 25 C 4.145864 3.758047 2.480763 3.720569 1.401789 26 C 3.850935 6.218151 5.724539 10.231987 6.719681 27 C 4.874090 7.224488 6.535280 10.465507 7.335732 28 C 6.135480 8.524690 7.894742 11.801628 8.721265 29 C 6.577659 8.974707 8.533176 12.848580 9.512164 30 C 5.862113 8.191512 7.934863 12.667723 9.052236 31 C 4.509247 6.818612 6.572902 11.426180 7.716771 32 H 6.666031 7.780225 6.865102 8.556118 6.899968 33 H 5.689336 7.583268 7.137555 11.106160 7.960906 34 H 2.466864 4.186085 3.162022 7.043250 3.747579 35 H 2.120463 4.265957 4.329911 9.786632 5.693258 36 H 3.493621 1.080802 2.212816 6.609084 2.938475 37 H 4.822638 2.750546 2.726330 4.586688 2.160794 38 H 6.864002 5.083271 4.650516 2.668523 3.409667 39 H 6.173709 5.880320 4.630998 2.672018 3.408935 40 H 3.759173 4.020187 2.676305 4.598485 2.149760 41 H 4.895928 7.126549 6.260987 9.699906 6.873218 42 H 7.646473 10.046743 9.613957 13.866004 10.585829 43 H 6.503821 8.747374 8.633239 13.560726 9.826222 44 H 3.391075 5.110262 4.976094 9.816684 6.080356 45 H 2.538402 3.851013 3.471641 8.058897 4.409065 46 H 2.756632 4.809395 4.181191 8.531927 5.063509 47 H 2.706582 4.537675 4.424978 9.432246 5.599066 48 H 3.435129 5.729413 5.403161 10.202134 6.511081 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789159 2.426592 1.401386 0.000000 25 C 2.415675 2.790502 2.412787 1.386545 0.000000 26 C 7.976722 9.013150 8.974546 7.878311 6.675064 27 C 8.648250 9.547908 9.309342 8.102905 7.029583 28 C 10.034663 10.933255 10.671175 9.445128 8.397645 29 C 10.789266 11.788935 11.654718 10.483312 9.352783 30 C 10.266276 11.368279 11.397211 10.318149 9.096022 31 C 8.908205 10.035999 10.125678 9.096428 7.840370 32 H 7.635640 8.050160 7.778934 7.046577 6.577913 33 H 8.967824 9.908719 9.951725 9.051296 8.017041 34 H 5.060997 5.945559 5.793828 4.687778 3.508375 35 H 6.794873 8.062242 8.387419 7.527320 6.153580 36 H 2.941175 4.260761 5.276512 5.282162 4.283213 37 H 1.085930 2.136993 3.392457 3.874763 3.403109 38 H 2.151524 1.085299 2.155803 3.407498 3.875728 39 H 3.874445 3.407821 2.155227 1.085321 2.151484 40 H 3.396133 3.875234 3.398740 2.147581 1.084778 41 H 8.202219 8.985727 8.615235 7.357993 6.388038 42 H 11.868460 12.855990 12.693114 11.502453 10.394928 43 H 10.993817 12.148664 12.261343 11.228170 9.972681 44 H 7.021884 8.176059 8.501012 7.741549 6.514661 45 H 5.322558 6.427449 6.748685 6.053065 4.867876 46 H 6.428852 7.406805 7.269449 6.099162 4.872217 47 H 6.816189 7.962654 8.092529 7.104827 5.794341 48 H 7.825714 8.918479 8.900525 7.774381 6.497607 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572020 5.487520 6.306417 7.116317 7.182314 33 H 2.989233 3.376817 3.750890 3.807064 3.456247 34 H 3.193785 3.607880 4.995336 5.875794 5.633260 35 H 2.757304 4.045234 5.007562 5.056781 4.096087 36 H 7.272186 8.299734 9.595286 10.015133 9.187323 37 H 8.270412 9.083154 10.455271 11.094608 10.446915 38 H 9.986726 10.564321 11.950002 12.776397 12.311585 39 H 8.111880 8.151602 9.439875 10.571486 10.548209 40 H 5.868062 6.111290 7.458145 8.460627 8.292502 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937641 4.861622 4.910530 3.989970 45 H 3.451621 4.469062 5.685083 6.099239 5.399196 46 H 3.329312 3.690768 4.799135 5.505135 5.269626 47 H 4.014964 4.757376 5.694919 6.019910 5.451343 48 H 2.667994 3.212495 3.980642 4.301756 3.906007 31 32 33 34 35 31 C 0.000000 32 H 6.463276 0.000000 33 H 3.022474 4.157389 0.000000 34 H 4.431280 4.800734 4.800488 0.000000 35 H 2.815077 7.094927 4.787331 3.515878 0.000000 36 H 7.816648 8.575440 8.517666 5.223222 5.213513 37 H 9.066524 8.096303 9.155221 5.586277 6.807209 38 H 10.965461 8.790307 10.749393 6.965739 8.935836 39 H 9.403484 7.108695 9.318419 4.984469 8.067096 40 H 7.093790 6.254964 7.432097 2.743362 5.604676 41 H 3.370408 5.086334 3.914257 3.164230 4.529052 42 H 3.392302 7.889519 4.569252 6.930106 6.067421 43 H 2.136292 7.998754 4.032687 6.554409 4.565050 44 H 2.767163 5.160379 2.733566 3.624535 2.602176 45 H 4.082679 4.580675 3.813264 2.537578 3.037224 46 H 4.264751 7.234297 6.100193 2.667349 3.062577 47 H 4.444965 8.479222 6.765088 3.926127 2.525910 48 H 3.092724 7.761597 5.618027 3.760636 2.483242 36 37 38 39 40 36 H 0.000000 37 H 2.331269 0.000000 38 H 4.731263 2.467734 0.000000 39 H 6.296025 4.959989 4.299969 0.000000 40 H 4.746514 4.296849 4.960480 2.483270 0.000000 41 H 8.201708 8.748923 10.023103 7.304764 5.428298 42 H 11.083590 12.179176 13.847549 11.549236 9.483534 43 H 9.693938 11.090311 13.060708 11.510774 9.209988 44 H 5.999362 7.018485 8.976564 8.269050 6.088223 45 H 4.752086 5.402877 7.237864 6.644848 4.581078 46 H 5.825430 6.874981 8.440097 6.318346 3.973113 47 H 5.437113 7.020168 8.906509 7.509123 5.107238 48 H 6.734171 8.116863 9.916960 8.030526 5.641613 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423703 5.905332 4.471899 0.000000 45 H 4.544724 7.154054 6.047141 1.775764 0.000000 46 H 3.528956 6.471888 6.104955 4.763977 4.384917 47 H 4.924667 6.946512 6.033041 4.946479 4.832026 48 H 3.565965 5.209421 4.607701 4.432803 4.734096 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344443 0.0740698 0.0661381 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9260839468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8717369800 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000538 0.000227 -0.000342 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003060 0.000004573 -0.000028935 2 9 0.000002106 0.000000756 -0.000004399 3 9 0.000007239 -0.000000220 -0.000003867 4 8 0.000001343 0.000003172 -0.000013361 5 7 0.000003534 0.000004379 0.000002779 6 7 -0.000000815 0.000002579 -0.000004813 7 7 0.000005701 0.000003942 0.000001069 8 7 -0.000005766 0.000011721 0.000003903 9 7 0.035482285 -0.020816187 0.031759727 10 6 -0.000003250 0.000001099 -0.000000965 11 6 -0.000004049 -0.000003477 0.000004163 12 6 -0.000005849 -0.000004846 0.000002062 13 6 -0.000001419 -0.000010880 0.000001453 14 6 0.000001202 -0.000006873 -0.000000994 15 6 -0.000002109 0.000004159 -0.000003518 16 6 -0.000023416 0.000008362 -0.000000127 17 6 0.000028807 -0.000006121 -0.000004916 18 6 -0.000042244 0.000007052 -0.000007436 19 6 -0.034525946 0.020259036 -0.030905319 20 6 0.000093252 -0.000048428 0.000083937 21 6 -0.000079695 0.000051252 -0.000152876 22 6 0.000460863 -0.000214205 -0.000206650 23 6 -0.001132677 0.000663888 -0.001017656 24 6 -0.000087174 -0.000008280 0.000546435 25 6 -0.000143992 0.000078843 -0.000052069 26 6 0.000004997 0.000003666 0.000003809 27 6 -0.000001220 0.000000470 -0.000001595 28 6 -0.000005947 0.000002374 0.000004224 29 6 0.000002110 -0.000000221 -0.000000529 30 6 -0.000000433 0.000000299 0.000000118 31 6 -0.000001737 0.000000096 0.000001272 32 1 -0.000001047 0.000001244 0.000001199 33 1 -0.000001073 0.000000292 0.000001001 34 1 -0.000004807 -0.000003807 0.000015319 35 1 0.000003155 0.000002572 0.000001467 36 1 0.000003223 -0.000001412 -0.000003838 37 1 -0.000013789 0.000006440 -0.000014385 38 1 -0.000011239 0.000002248 0.000018184 39 1 0.000014705 -0.000004064 -0.000013670 40 1 -0.000014790 0.000006521 -0.000006583 41 1 0.000000096 0.000000810 0.000001893 42 1 0.000000903 0.000000664 0.000000018 43 1 0.000000235 -0.000000110 -0.000000350 44 1 -0.000000085 -0.000000651 -0.000001124 45 1 -0.000002021 -0.000001359 -0.000001475 46 1 0.000000788 -0.000000494 0.000000982 47 1 0.000001114 0.000000725 0.000000226 48 1 0.000001992 -0.000001593 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482285 RMS 0.006044998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971135 RMS 0.003224546 Search for a local minimum. Step number 186 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86059 -0.00001 0.00000 -0.00001 -0.00001 1.86059 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26119 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96353 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85832 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07660 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10439 0.00000 0.00000 0.00000 0.00000 -3.10439 D5 1.19046 -0.00000 0.00000 -0.00000 -0.00000 1.19046 D6 -0.92762 0.00000 0.00000 0.00000 0.00000 -0.92762 D7 -3.03111 -0.00000 0.00000 -0.00000 -0.00000 -3.03111 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03830 0.00000 0.00000 0.00000 0.00000 -3.03830 D13 0.10623 0.00000 0.00000 0.00000 0.00000 0.10623 D14 -1.58774 0.00000 0.00000 0.00000 0.00000 -1.58774 D15 2.55526 0.00000 0.00000 0.00000 0.00000 2.55526 D16 0.50300 0.00000 0.00000 0.00000 0.00000 0.50300 D17 1.42462 0.00000 0.00000 0.00000 0.00000 1.42462 D18 -0.71556 0.00000 0.00000 0.00000 0.00000 -0.71556 D19 -2.76782 0.00000 0.00000 0.00000 0.00000 -2.76782 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 0.00000 0.00000 0.00000 0.00000 0.88150 D31 3.00794 -0.00000 0.00000 -0.00000 -0.00000 3.00794 D32 -1.16127 0.00000 0.00000 0.00000 0.00000 -1.16127 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95381 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06778 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02024 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04906 0.00000 0.00000 0.00000 0.00000 -0.04906 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02710 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15163 0.00000 0.00000 0.00000 0.00000 -2.15163 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99810 -0.00000 0.00000 -0.00000 -0.00000 0.99810 D55 3.09735 -0.00000 0.00000 -0.00000 -0.00000 3.09735 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 -0.00000 0.00000 -0.00000 -0.00000 -1.10012 D62 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99883 D63 2.33628 0.00001 0.00000 0.00001 0.00001 2.33628 D64 -0.80281 0.00001 0.00000 0.00001 0.00001 -0.80280 D65 -1.81521 0.00001 0.00000 0.00001 0.00001 -1.81520 D66 1.32889 0.00001 0.00000 0.00001 0.00001 1.32890 D67 0.27372 0.00001 0.00000 0.00001 0.00001 0.27373 D68 -2.86537 0.00001 0.00000 0.00001 0.00001 -2.86536 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09574 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 D74 -0.29424 0.00000 0.00000 0.00000 0.00000 -0.29424 D75 -0.30958 0.00000 0.00000 0.00000 0.00000 -0.30958 D76 2.83255 0.00000 0.00000 0.00000 0.00000 2.83256 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10400 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00328 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 0.00000 0.00000 0.00000 0.00000 -3.11079 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13541 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02887 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03499 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.970388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998108 7.962564 6.676524 2 9 0 -2.063715 10.764286 2.812111 3 9 0 2.428750 9.543714 0.019595 4 8 0 1.047184 8.399708 4.456337 5 7 0 1.088431 11.116679 5.117338 6 7 0 2.051079 10.815430 6.012616 7 7 0 2.794958 12.356959 4.528878 8 7 0 -0.522744 7.365026 6.468763 9 7 0 3.816528 4.331350 11.958661 10 6 0 3.048105 11.587240 5.618517 11 6 0 1.553142 12.026134 4.237375 12 6 0 -0.156549 10.396708 5.118895 13 6 0 -0.093854 9.162127 4.175721 14 6 0 -1.386116 8.299142 4.349939 15 6 0 -1.353896 7.072966 3.430685 16 6 0 -1.511788 7.858360 5.779729 17 6 0 -2.203155 7.296129 8.044191 18 6 0 -0.885396 7.047563 7.757199 19 6 0 3.018713 4.799594 11.244341 20 6 0 0.115842 6.480814 8.667220 21 6 0 -0.086078 6.465389 10.054483 22 6 0 0.860566 5.913162 10.902556 23 6 0 2.039229 5.369978 10.371979 24 6 0 2.256312 5.391229 8.987876 25 6 0 1.301110 5.942523 8.147414 26 6 0 0.035742 9.647543 2.741039 27 6 0 1.180586 9.352715 2.001546 28 6 0 1.317798 9.841523 0.709763 29 6 0 0.344629 10.630116 0.110803 30 6 0 -0.802651 10.931898 0.838578 31 6 0 -0.936639 10.439949 2.127607 32 1 0 3.993357 11.599647 6.143088 33 1 0 0.957369 12.408754 3.420589 34 1 0 0.910664 8.008374 5.338718 35 1 0 -2.250710 8.920908 4.100042 36 1 0 -2.741463 7.100763 8.960807 37 1 0 -0.982006 6.909183 10.478290 38 1 0 0.703191 5.906243 11.976372 39 1 0 3.172052 4.973178 8.582169 40 1 0 1.461171 5.956559 7.074599 41 1 0 1.963362 8.752854 2.449094 42 1 0 0.489159 10.996781 -0.899728 43 1 0 -1.595810 11.543599 0.421385 44 1 0 -0.966643 11.065649 4.822942 45 1 0 -0.325062 10.071927 6.147415 46 1 0 -0.460586 6.479588 3.636602 47 1 0 -2.237210 6.447765 3.586651 48 1 0 -1.328210 7.382722 2.382640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863787 0.000000 3 F 8.733014 5.428644 0.000000 4 O 4.635160 4.239387 4.785620 0.000000 5 N 5.392523 3.921004 5.500697 2.796526 0.000000 6 N 5.837286 5.213192 6.138095 3.043932 1.348690 7 N 7.581735 5.393570 5.327484 4.326640 2.190163 8 N 2.554925 5.225003 7.419553 2.754105 4.300829 9 N 9.355531 12.634053 13.100992 8.972495 10.014335 10 C 7.128419 5.889301 5.992289 3.938871 2.076760 11 C 6.570839 4.087210 4.971798 3.668093 1.348110 12 C 4.052866 3.015568 5.780505 2.424039 1.438171 13 C 4.015926 2.882135 4.876733 1.400712 2.470772 14 C 2.850403 2.983453 5.903732 2.437700 3.827636 15 C 3.745703 3.809504 5.661143 2.928718 5.016111 16 C 1.739036 4.189963 7.179652 2.931341 4.220965 17 C 1.716566 6.278712 9.534167 4.965409 5.830747 18 C 2.543352 6.297330 8.779798 4.056951 5.236656 19 C 8.189717 11.511348 12.200397 7.932512 9.009535 20 C 3.981851 7.575018 9.461095 4.720284 5.919361 21 C 4.704472 8.651215 10.793490 6.030349 6.883993 22 C 6.078549 9.876240 11.579247 6.911691 7.784424 23 C 6.764071 10.153044 11.168870 6.719987 7.844733 24 C 6.289916 9.255941 9.884480 5.572053 7.008979 25 C 4.972661 7.939578 8.961116 4.441428 5.999874 26 C 5.247041 2.379051 3.625400 2.349969 2.985517 27 C 6.422572 3.629743 2.350005 2.636668 3.581651 28 C 7.599985 4.087296 1.341356 4.023541 4.594056 29 C 7.835714 3.621490 2.352051 4.934772 5.084819 30 C 6.907864 2.348022 3.611057 4.787698 4.681679 31 C 5.574920 1.357954 4.070970 3.677107 3.673875 32 H 7.898956 6.962855 6.646204 4.665263 3.118335 33 H 6.783474 3.493060 4.684034 4.141653 2.136724 34 H 4.131625 4.777628 5.740638 0.974872 3.121245 35 H 2.848734 2.256497 6.239815 3.357782 4.123853 36 H 2.454897 7.189382 10.613406 6.027550 6.750402 37 H 4.430317 8.648828 11.311867 6.527112 7.122467 38 H 6.783544 10.734991 12.616389 7.930109 8.622262 39 H 7.116094 9.707923 9.734474 5.768766 7.354532 40 H 4.905883 7.328565 7.973518 3.604949 5.531424 41 H 6.565966 4.516080 2.597020 2.234529 3.670518 42 H 8.875083 4.510982 2.592020 5.978596 6.048023 43 H 7.342820 2.557700 4.511990 5.757630 5.425807 44 H 4.146294 2.310374 6.075946 3.361122 2.076680 45 H 3.445946 3.824464 6.738892 2.745746 2.037284 46 H 4.228399 4.648488 5.551565 2.575305 5.108292 47 H 3.524329 4.388892 6.639276 3.918377 5.933098 48 H 4.643513 3.487175 4.936458 3.313152 5.221223 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328732 6.299975 0.000000 9 N 8.973046 10.984338 7.627022 0.000000 10 C 1.321009 1.357890 5.594727 9.666221 0.000000 11 C 2.205726 1.317773 5.569050 11.133323 2.082090 12 C 2.418199 3.591948 3.338762 9.967763 3.454967 13 C 3.272359 4.321678 2.944751 9.960002 4.223120 14 C 4.572801 5.829174 2.471314 10.035115 5.664203 15 C 5.680340 6.807319 3.163231 10.342926 6.674046 16 C 4.636003 6.352171 1.302441 8.888754 5.892636 17 C 5.883136 7.934139 2.304453 7.768499 7.202310 18 C 5.085595 7.221963 1.375634 6.865725 6.376132 19 C 8.031037 10.112432 6.475300 1.168766 8.816059 20 C 5.438838 7.670242 2.454147 5.398968 6.630862 21 C 6.310862 8.575737 3.722555 4.838425 7.465537 22 C 7.025743 9.267586 4.866208 3.514997 8.056150 23 C 6.975466 9.139521 5.077304 2.599058 7.890980 24 C 6.190012 8.288196 4.238509 3.518975 7.097187 25 C 5.372620 7.514677 2.857941 4.842397 6.427297 26 C 4.016062 4.260349 4.406553 11.292511 4.595284 27 C 4.357290 4.244889 5.177670 11.458902 4.643620 28 C 5.441181 4.805732 6.533507 12.772759 5.489750 29 C 6.146358 5.339053 7.199778 13.860025 6.209653 30 C 5.909992 5.347139 6.670824 13.731726 6.172974 31 C 4.915357 4.833823 5.335924 12.512282 5.420416 32 H 2.098681 2.148337 6.199455 9.310226 1.081124 33 H 3.233185 2.146560 6.076288 12.096194 3.142761 34 H 3.103908 4.807971 1.935344 8.110992 4.177944 35 H 5.074696 6.119568 3.319258 10.937702 6.123115 36 H 6.742332 8.827318 3.347064 7.724249 8.050993 37 H 6.663379 8.907257 4.061407 5.644701 7.857697 38 H 7.841129 10.072358 5.827927 3.489050 8.842775 39 H 6.480054 8.431583 4.882514 3.496854 7.248753 40 H 5.008436 7.016039 2.507337 5.660660 6.028524 41 H 4.118326 4.243421 4.925903 10.649685 4.388127 42 H 7.088934 6.052814 8.276970 14.860603 7.027401 43 H 6.715050 6.067280 7.428507 14.643042 6.969794 44 H 3.253395 3.987931 4.074356 10.915493 4.125918 45 H 2.493394 4.192321 2.733067 9.158470 3.735527 46 H 5.545578 6.777773 2.967996 9.600277 6.505921 47 H 6.584165 7.818509 3.476684 10.545971 7.647042 48 H 6.031568 6.808075 4.164791 11.290677 6.877573 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304381 1.554895 0.000000 14 C 4.747881 2.550081 1.563661 0.000000 15 C 5.799611 3.915476 2.550956 1.532832 0.000000 16 C 5.398425 2.952387 2.506629 1.501460 2.481891 17 C 7.139647 4.728588 4.784993 3.914216 4.696327 18 C 6.566719 4.325348 4.233781 3.664231 4.351880 19 C 10.171940 8.884316 8.870465 8.898434 9.238027 20 C 7.241542 5.291411 5.235167 4.919462 5.471021 21 C 8.212653 6.310329 6.467789 6.131441 6.771352 22 C 9.070431 7.388331 7.531069 7.326477 7.878949 23 C 9.064990 7.595020 7.571264 7.521831 7.911701 24 C 8.190462 6.770947 6.549792 6.575233 6.836974 25 C 7.236176 5.580005 5.299634 5.214945 5.529420 26 C 3.193621 2.500485 1.520111 2.535434 3.005853 27 C 3.504982 3.549045 2.527362 3.634959 3.696390 28 C 4.155955 4.682134 3.803578 4.789674 4.712353 29 C 4.520837 5.038517 4.344056 5.138015 5.153632 30 C 4.277725 4.361765 3.843307 4.427357 4.681265 31 C 3.628513 3.091636 2.556929 3.118308 3.634376 32 H 3.125425 4.440467 5.149498 6.561055 7.512728 33 H 1.080963 2.858913 3.495122 4.821257 5.814867 34 H 4.215226 2.625149 1.921656 2.517425 3.105449 35 H 4.912288 2.757093 2.171623 1.093876 2.160372 36 H 8.063109 5.683777 5.844323 4.953098 5.701611 37 H 8.459266 6.447273 6.751811 6.296981 7.059311 38 H 9.902906 8.241870 8.490360 8.261576 8.866883 39 H 8.440515 7.244897 6.901465 7.053418 7.171548 40 H 6.700600 5.114364 4.593176 4.584595 4.738046 41 H 3.752412 3.784721 2.716778 3.877895 3.845743 42 H 5.346162 6.082832 5.428263 6.192973 6.127450 43 H 4.970967 5.045139 4.692795 5.099413 5.394531 44 H 2.759481 1.091477 2.191815 2.837824 4.246158 45 H 3.315845 1.091665 2.183751 2.738525 4.175271 46 H 5.931290 4.199221 2.760644 2.162459 1.092016 47 H 6.775575 4.719224 3.508382 2.175906 1.093365 48 H 5.770919 4.236036 2.811594 2.171047 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227138 1.371364 0.000000 19 C 7.729390 6.613740 5.696981 0.000000 20 C 3.589487 2.535873 1.466908 4.230214 0.000000 21 C 4.716623 3.035361 2.501069 3.718919 1.401966 22 C 5.971198 4.412395 3.772071 2.452438 2.423545 23 C 6.315894 5.208308 4.266707 1.430295 2.799924 24 C 5.529694 4.940246 3.758768 2.454165 2.423144 25 C 4.145933 3.758029 2.480764 3.721210 1.401719 26 C 3.850930 6.218137 5.724531 10.232638 6.719688 27 C 4.874079 7.224460 6.535255 10.466083 7.335714 28 C 6.135475 8.524669 7.894722 11.802182 8.721249 29 C 6.577663 8.974705 8.533172 12.849179 9.512167 30 C 5.862123 8.191525 7.934874 12.668381 9.052260 31 C 4.509256 6.818624 6.572915 11.426865 7.716799 32 H 6.666024 7.780181 6.865060 8.556486 6.899914 33 H 5.689320 7.583241 7.137530 11.106734 7.960890 34 H 2.466834 4.186019 3.161968 7.043900 3.747547 35 H 2.120463 4.265968 4.329931 9.787393 5.693307 36 H 3.493610 1.080800 2.212801 6.609806 2.938490 37 H 4.822663 2.750595 2.726320 4.587260 2.160728 38 H 6.864057 5.083373 4.650553 2.668742 3.409633 39 H 6.173840 5.880338 4.631040 2.672228 3.408903 40 H 3.759258 4.020180 2.676305 4.599049 2.149696 41 H 4.895908 7.126502 6.260944 9.700434 6.873179 42 H 7.646478 10.046744 9.613954 13.866585 10.585830 43 H 6.503837 8.747402 8.633261 13.561409 9.826257 44 H 3.391066 5.110253 4.976091 9.817376 6.080375 45 H 2.538384 3.850980 3.471622 8.059590 4.409071 46 H 2.756634 4.809379 4.181193 8.532620 5.063535 47 H 2.706586 4.537681 4.425000 9.432996 5.599118 48 H 3.435134 5.729415 5.403175 10.202845 6.511119 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788953 2.426216 1.401184 0.000000 25 C 2.415490 2.790296 2.412740 1.386619 0.000000 26 C 7.976678 9.013118 8.974561 7.878458 6.675119 27 C 8.648172 9.547823 9.309329 8.103047 7.029625 28 C 10.034587 10.933166 10.671157 9.445268 8.397686 29 C 10.789218 11.788884 11.654718 10.483458 9.352834 30 C 10.266259 11.368274 11.397235 10.318300 9.096085 31 C 8.908195 10.036008 10.125712 9.096581 7.840436 32 H 7.635535 8.050033 7.778876 7.046602 6.577885 33 H 8.967770 9.908678 9.951713 9.051386 8.017055 34 H 5.060902 5.945479 5.793833 4.687917 3.508413 35 H 6.794893 8.062305 8.387483 7.527470 6.153651 36 H 2.941241 4.260915 5.276556 5.282140 4.283168 37 H 1.085934 2.137084 3.392391 3.874561 3.402945 38 H 2.151569 1.085309 2.155610 3.407130 3.875531 39 H 3.874250 3.407453 2.155030 1.085331 2.151526 40 H 3.395967 3.875031 3.398667 2.147667 1.084780 41 H 8.202112 8.985601 8.615202 7.358126 6.388066 42 H 11.868409 12.855933 12.693108 11.502597 10.394978 43 H 10.993820 12.148685 12.261379 11.228324 9.972749 44 H 7.021880 8.176094 8.501043 7.741651 6.514694 45 H 5.322538 6.427473 6.748714 6.053152 4.867896 46 H 6.428814 7.406779 7.269499 6.099360 4.872314 47 H 6.816196 7.962693 8.092603 7.105015 5.794440 48 H 7.825699 8.918482 8.900579 7.774573 6.497701 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.572015 5.487508 6.306396 7.116296 7.182298 33 H 2.989225 3.376815 3.750888 3.807058 3.456234 34 H 3.193791 3.607884 4.995340 5.875800 5.633267 35 H 2.757309 4.045237 5.007572 5.056799 4.096109 36 H 7.272171 8.299704 9.595265 10.015133 9.187339 37 H 8.270398 9.083108 10.455231 11.094598 10.446935 38 H 9.986700 10.564243 11.949923 12.776356 12.311589 39 H 8.112024 8.151742 9.440012 10.571628 10.548356 40 H 5.868130 6.111340 7.458193 8.460690 8.292578 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937640 4.861625 4.910538 3.989980 45 H 3.451619 4.469057 5.685080 6.099242 5.399202 46 H 3.329311 3.690761 4.799130 5.505135 5.269631 47 H 4.014966 4.757377 5.694925 6.019924 5.451359 48 H 2.668002 3.212502 3.980651 4.301768 3.906020 31 32 33 34 35 31 C 0.000000 32 H 6.463268 0.000000 33 H 3.022459 4.157388 0.000000 34 H 4.431288 4.800755 4.800494 0.000000 35 H 2.815096 7.094931 4.787327 3.515868 0.000000 36 H 7.816660 8.575389 8.517637 5.223153 5.213521 37 H 9.066547 8.096213 9.155195 5.586200 6.807253 38 H 10.965477 8.790179 10.749357 6.965662 8.935900 39 H 9.403632 7.108710 9.318504 4.984603 8.067242 40 H 7.093871 6.254928 7.432121 2.743408 5.604768 41 H 3.370407 5.086325 3.914259 3.164230 4.529048 42 H 3.392303 7.889493 4.569248 6.930112 6.067440 43 H 2.136292 7.998738 4.032672 6.554418 4.565076 44 H 2.767169 5.160381 2.733559 3.624532 2.602177 45 H 4.082685 4.580687 3.813262 2.537570 3.037219 46 H 4.264756 7.234299 6.100185 2.667342 3.062575 47 H 4.444978 8.479223 6.765080 3.926112 2.525904 48 H 3.092735 7.761604 5.618026 3.760638 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.331340 0.000000 38 H 4.731401 2.467798 0.000000 39 H 6.296002 4.959797 4.299593 0.000000 40 H 4.746485 4.296710 4.960287 2.483328 0.000000 41 H 8.201658 8.748846 10.022986 7.304896 5.428330 42 H 11.083593 12.179166 13.847503 11.549376 9.483593 43 H 9.693969 11.090352 13.060739 11.510923 9.210071 44 H 5.999353 7.018505 8.976602 8.269147 6.088271 45 H 4.752051 5.402870 7.237885 6.644929 4.581109 46 H 5.825411 6.874964 8.440075 6.318542 3.973228 47 H 5.437116 7.020195 8.906549 7.509309 5.107356 48 H 6.734172 8.116874 9.916969 8.030717 5.641726 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423697 5.905340 4.471911 0.000000 45 H 4.544713 7.154057 6.047150 1.775764 0.000000 46 H 3.528943 6.471888 6.104962 4.763974 4.384911 47 H 4.924660 6.946527 6.033062 4.946474 4.832015 48 H 3.565967 5.209433 4.607714 4.432804 4.734095 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342976 0.0740158 0.0660854 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0398220457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9854560277 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245595 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001824 -0.000011183 0.000004169 2 9 -0.000000752 -0.000001131 0.000000564 3 9 -0.000000630 0.000001446 0.000001860 4 8 -0.000003234 -0.000007145 0.000000840 5 7 -0.000003519 0.000001865 0.000001760 6 7 0.000000334 -0.000002200 0.000000089 7 7 -0.000002817 -0.000000147 0.000000762 8 7 0.000002062 -0.000001099 -0.000000475 9 7 -0.009857028 0.005784253 -0.008823132 10 6 -0.000000376 0.000000626 0.000001365 11 6 -0.000000312 0.000002123 -0.000000039 12 6 0.000000416 -0.000000958 0.000000212 13 6 0.000003195 -0.000001485 -0.000000895 14 6 -0.000000371 -0.000003306 -0.000003578 15 6 -0.000003961 -0.000001477 -0.000000363 16 6 0.000008431 -0.000000112 0.000000392 17 6 -0.000006540 0.000006203 0.000002201 18 6 0.000011064 -0.000005879 0.000000438 19 6 0.009590629 -0.005627938 0.008587029 20 6 -0.000025687 0.000014794 -0.000023290 21 6 0.000018629 -0.000020960 0.000041373 22 6 -0.000128551 0.000059959 0.000057400 23 6 0.000314325 -0.000184524 0.000282992 24 6 0.000024262 0.000002531 -0.000151479 25 6 0.000043444 -0.000014805 0.000015206 26 6 0.000001747 0.000003137 0.000000574 27 6 0.000000094 -0.000001477 -0.000000002 28 6 0.000002748 0.000000355 -0.000000657 29 6 0.000000201 0.000000379 0.000000264 30 6 0.000000623 -0.000000170 -0.000000205 31 6 0.000000887 -0.000000118 -0.000000548 32 1 -0.000001282 0.000001214 0.000001282 33 1 -0.000000913 0.000000934 0.000000768 34 1 0.000004263 0.000006925 -0.000001274 35 1 0.000002615 0.000003994 0.000001614 36 1 -0.000001423 -0.000000020 0.000000145 37 1 0.000002318 -0.000004087 0.000003534 38 1 0.000001857 -0.000001426 -0.000005225 39 1 -0.000003562 0.000002209 0.000004361 40 1 0.000004340 -0.000002497 0.000001945 41 1 0.000001117 0.000001195 0.000000224 42 1 0.000000894 0.000000606 0.000000333 43 1 0.000000417 -0.000000165 -0.000000200 44 1 -0.000000801 -0.000001039 -0.000001538 45 1 -0.000000832 0.000001631 0.000000747 46 1 0.000000946 -0.000000355 -0.000000235 47 1 0.000000843 -0.000000721 -0.000001688 48 1 0.000001714 0.000000043 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857028 RMS 0.001679377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438237 RMS 0.000895821 Search for a local minimum. Step number 187 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313829 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86059 0.00000 0.00000 0.00000 0.00000 1.86059 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26119 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96353 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15486 0.00000 0.00000 0.00001 0.00001 2.15487 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07660 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14014 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10439 -0.00000 0.00000 -0.00000 -0.00000 -3.10439 D5 1.19046 -0.00000 0.00000 -0.00001 -0.00001 1.19044 D6 -0.92762 -0.00000 0.00000 -0.00002 -0.00002 -0.92763 D7 -3.03111 -0.00000 0.00000 -0.00001 -0.00001 -3.03112 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03830 0.00000 0.00000 0.00000 0.00000 -3.03830 D13 0.10623 0.00000 0.00000 0.00000 0.00000 0.10623 D14 -1.58774 0.00000 0.00000 0.00001 0.00001 -1.58774 D15 2.55526 0.00000 0.00000 0.00001 0.00001 2.55527 D16 0.50300 0.00000 0.00000 0.00001 0.00001 0.50301 D17 1.42462 0.00000 0.00000 0.00000 0.00000 1.42463 D18 -0.71556 0.00000 0.00000 0.00000 0.00000 -0.71556 D19 -2.76782 0.00000 0.00000 0.00000 0.00000 -2.76782 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01045 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 -0.00000 0.00000 -0.00000 -0.00000 0.88150 D31 3.00794 0.00000 0.00000 0.00000 0.00000 3.00794 D32 -1.16127 -0.00000 0.00000 -0.00000 -0.00000 -1.16127 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04906 0.00000 0.00000 0.00000 0.00000 -0.04906 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15163 0.00000 0.00000 0.00000 0.00000 -2.15163 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99810 0.00000 0.00000 0.00000 0.00000 0.99811 D55 3.09735 0.00000 0.00000 0.00001 0.00001 3.09735 D56 -1.08689 0.00000 0.00000 0.00001 0.00001 -1.08689 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 0.00000 0.00000 0.00000 0.00000 -1.10012 D62 0.99883 0.00000 0.00000 0.00000 0.00000 0.99883 D63 2.33628 0.00001 0.00000 0.00002 0.00002 2.33631 D64 -0.80280 0.00000 0.00000 0.00001 0.00001 -0.80279 D65 -1.81520 0.00001 0.00000 0.00002 0.00002 -1.81518 D66 1.32890 0.00000 0.00000 0.00002 0.00002 1.32891 D67 0.27373 0.00001 0.00000 0.00002 0.00002 0.27375 D68 -2.86536 0.00000 0.00000 0.00001 0.00001 -2.86535 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84681 0.00001 0.00000 0.00003 0.00003 2.84684 D74 -0.29424 0.00001 0.00000 0.00003 0.00003 -0.29421 D75 -0.30958 0.00001 0.00000 0.00003 0.00003 -0.30955 D76 2.83256 0.00001 0.00000 0.00003 0.00003 2.83258 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00328 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 -0.00000 0.00000 -0.00000 -0.00000 -3.11080 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09794 D102 0.02887 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033030 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997566 7.962082 6.677130 2 9 0 -2.063635 10.763908 2.812717 3 9 0 2.428636 9.543645 0.019759 4 8 0 1.047561 8.399523 4.456629 5 7 0 1.088693 11.116488 5.117647 6 7 0 2.051438 10.815280 6.012838 7 7 0 2.795095 12.356870 4.529053 8 7 0 -0.522166 7.364727 6.469198 9 7 0 3.799050 4.342191 11.942161 10 6 0 3.048385 11.587152 5.618660 11 6 0 1.553274 12.025981 4.237654 12 6 0 -0.156239 10.396443 5.119309 13 6 0 -0.093551 9.161872 4.176120 14 6 0 -1.385749 8.298807 4.350443 15 6 0 -1.353534 7.072639 3.431176 16 6 0 -1.511284 7.857997 5.780237 17 6 0 -2.202497 7.295694 8.044736 18 6 0 -0.884731 7.047227 7.757647 19 6 0 3.019228 4.799792 11.244059 20 6 0 0.116580 6.480550 8.667581 21 6 0 -0.085329 6.465089 10.054919 22 6 0 0.861299 5.912970 10.902954 23 6 0 2.040140 5.369836 10.372197 24 6 0 2.257208 5.391138 8.987888 25 6 0 1.301909 5.942366 8.147614 26 6 0 0.035886 9.647304 2.741430 27 6 0 1.180679 9.352552 2.001826 28 6 0 1.317735 9.841378 0.710034 29 6 0 0.344458 10.629914 0.111173 30 6 0 -0.802771 10.931618 0.839060 31 6 0 -0.936604 10.439651 2.128098 32 1 0 3.993683 11.599607 6.143146 33 1 0 0.957408 12.408579 3.420926 34 1 0 0.911155 8.008186 5.339017 35 1 0 -2.250400 8.920527 4.100624 36 1 0 -2.740737 7.100280 8.961384 37 1 0 -0.981284 6.908797 10.478750 38 1 0 0.703967 5.906010 11.976766 39 1 0 3.172949 4.973187 8.582108 40 1 0 1.461876 5.956467 7.074788 41 1 0 1.963535 8.752737 2.449294 42 1 0 0.488868 10.996596 -0.899369 43 1 0 -1.596009 11.543272 0.421948 44 1 0 -0.966401 11.065335 4.823431 45 1 0 -0.324640 10.071647 6.147842 46 1 0 -0.460174 6.479310 3.637014 47 1 0 -2.236800 6.447384 3.587207 48 1 0 -1.327952 7.382407 2.383134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863759 0.000000 3 F 8.733018 5.428642 0.000000 4 O 4.635195 4.239375 4.785624 0.000000 5 N 5.392567 3.920993 5.500704 2.796522 0.000000 6 N 5.837334 5.213179 6.138105 3.043919 1.348692 7 N 7.581776 5.393569 5.327500 4.326629 2.190159 8 N 2.554931 5.224979 7.419580 2.754138 4.300845 9 N 9.328351 12.607786 13.079633 8.947951 9.990551 10 C 7.128465 5.889295 5.992303 3.938857 2.076759 11 C 6.570880 4.087212 4.971809 3.668091 1.348110 12 C 4.052908 3.015552 5.780506 2.424040 1.438167 13 C 4.015950 2.882120 4.876731 1.400713 2.470769 14 C 2.850405 2.983430 5.903726 2.437707 3.827636 15 C 3.745687 3.809489 5.661135 2.928726 5.016112 16 C 1.739047 4.189939 7.179658 2.931361 4.220980 17 C 1.716552 6.278679 9.534198 4.965463 5.830801 18 C 2.543334 6.297290 8.779830 4.056991 5.236687 19 C 8.188939 11.510591 12.199912 7.931882 9.008914 20 C 3.981800 7.574954 9.461129 4.720307 5.919371 21 C 4.704420 8.651187 10.793607 6.030450 6.884076 22 C 6.078428 9.876173 11.579390 6.911784 7.784477 23 C 6.764003 10.152966 11.168911 6.719982 7.844715 24 C 6.289833 9.255759 9.884333 5.571888 7.008839 25 C 4.972631 7.939476 8.961068 4.441361 5.999808 26 C 5.247051 2.379049 3.625395 2.349968 2.985518 27 C 6.422585 3.629744 2.350001 2.636672 3.581658 28 C 7.599988 4.087298 1.341352 4.023545 4.594064 29 C 7.835704 3.621492 2.352049 4.934773 5.084823 30 C 6.907846 2.348026 3.611055 4.787697 4.681680 31 C 5.574909 1.357956 4.070966 3.677103 3.673873 32 H 7.899006 6.962848 6.646218 4.665245 3.118335 33 H 6.783511 3.493073 4.684046 4.141658 2.136726 34 H 4.131679 4.777611 5.740634 0.974864 3.121228 35 H 2.848729 2.256467 6.239801 3.357787 4.123849 36 H 2.454889 7.189349 10.613440 6.027607 6.750465 37 H 4.430250 8.648782 11.311961 6.527206 7.122562 38 H 6.783429 10.734924 12.616532 7.930204 8.622332 39 H 7.116016 9.707736 9.734316 5.768590 7.354370 40 H 4.905837 7.328435 7.973450 3.604849 5.531318 41 H 6.565993 4.516080 2.597016 2.234538 3.670528 42 H 8.875068 4.510986 2.592019 5.978598 6.048028 43 H 7.342792 2.557706 4.511988 5.757627 5.425806 44 H 4.146325 2.310358 6.075943 3.361122 2.076678 45 H 3.446004 3.824446 6.738896 2.745748 2.037279 46 H 4.228389 4.648476 5.551568 2.575316 5.108296 47 H 3.524301 4.388873 6.639263 3.918388 5.933101 48 H 4.643494 3.487165 4.936440 3.313151 5.221216 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328743 6.299990 0.000000 9 N 8.950525 10.963448 7.600129 0.000000 10 C 1.321009 1.357891 5.594740 9.645705 0.000000 11 C 2.205730 1.317771 5.569069 11.110516 2.082092 12 C 2.418193 3.591942 3.338773 9.942313 3.454961 13 C 3.272350 4.321672 2.944766 9.934438 4.223111 14 C 4.572795 5.829171 2.471316 10.008553 5.664198 15 C 5.680333 6.807317 3.163237 10.317041 6.674040 16 C 4.636013 6.352183 1.302435 8.861707 5.892647 17 C 5.883201 7.934195 2.304473 7.741554 7.202376 18 C 5.085634 7.221998 1.375631 6.838507 6.376173 19 C 8.030466 10.111923 6.474540 1.142307 8.815567 20 C 5.438862 7.670267 2.454109 5.371782 6.630896 21 C 6.310972 8.575846 3.722576 4.812149 7.465661 22 C 7.025832 9.267688 4.866187 3.489652 8.056268 23 C 6.975457 9.139526 5.077244 2.571887 7.890988 24 C 6.189878 8.288062 4.238369 3.493608 7.097059 25 C 5.372556 7.514616 2.857874 4.816104 6.427239 26 C 4.016060 4.260350 4.406567 11.267612 4.595282 27 C 4.357294 4.244896 5.177696 11.435464 4.643625 28 C 5.441189 4.805746 6.533529 12.749849 5.489762 29 C 6.146364 5.339069 7.199789 13.836255 6.209665 30 C 5.909994 5.347151 6.670825 13.706792 6.172982 31 C 4.915353 4.833827 5.335922 12.486844 5.420417 32 H 2.098681 2.148339 6.199468 9.291746 1.081124 33 H 3.233189 2.146558 6.076310 12.072820 3.142764 34 H 3.103878 4.807944 1.935396 8.085850 4.177912 35 H 5.074689 6.119561 3.319254 10.910853 6.123108 36 H 6.742410 8.827385 3.347085 7.698110 8.051072 37 H 6.663512 8.907381 4.061424 5.619665 7.857844 38 H 7.841241 10.072480 5.827913 3.467891 8.842917 39 H 6.479891 8.431418 4.882390 3.475646 7.248591 40 H 5.008332 7.015939 2.507261 5.635564 6.028427 41 H 4.118332 4.243426 4.925942 10.627161 4.388130 42 H 7.088942 6.052833 8.276982 14.837226 7.027417 43 H 6.715050 6.067293 7.428500 14.617713 6.969802 44 H 3.253394 3.987928 4.074358 10.889743 4.125917 45 H 2.493385 4.192311 2.733075 9.132667 3.735518 46 H 5.545573 6.777774 2.968008 9.575162 6.505917 47 H 6.584162 7.818508 3.476688 10.519913 7.647039 48 H 6.031555 6.808066 4.164796 11.265170 6.877560 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304382 1.554896 0.000000 14 C 4.747885 2.550084 1.563665 0.000000 15 C 5.799616 3.915480 2.550960 1.532833 0.000000 16 C 5.398442 2.952403 2.506641 1.501461 2.481887 17 C 7.139699 4.728630 4.785025 3.914219 4.696321 18 C 6.566751 4.325364 4.233796 3.664221 4.351870 19 C 10.171359 8.883618 8.869775 8.897690 9.237317 20 C 7.241557 5.291397 5.235157 4.919424 5.470991 21 C 8.212741 6.310374 6.467843 6.131449 6.771369 22 C 9.070500 7.388334 7.531096 7.326449 7.878946 23 C 9.064984 7.594978 7.571232 7.521776 7.911658 24 C 8.190323 6.770798 6.549627 6.575072 6.836809 25 C 7.236114 5.579932 5.299557 5.214867 5.529348 26 C 3.193628 2.500486 1.520109 2.535432 3.005851 27 C 3.504993 3.549050 2.527365 3.634960 3.696388 28 C 4.155968 4.682137 3.803578 4.789669 4.712347 29 C 4.520850 5.038515 4.344052 5.138004 5.153621 30 C 4.277735 4.361760 3.843301 4.427343 4.681253 31 C 3.628520 3.091630 2.556922 3.118295 3.634366 32 H 3.125427 4.440461 5.149488 6.561049 7.512720 33 H 1.080963 2.858916 3.495130 4.821267 5.814879 34 H 4.215210 2.625143 1.921655 2.517441 3.105467 35 H 4.912287 2.757093 2.171623 1.093877 2.160375 36 H 8.063169 5.683825 5.844357 4.953104 5.701605 37 H 8.459364 6.447324 6.751856 6.296973 7.059300 38 H 9.902991 8.241885 8.490392 8.261549 8.866874 39 H 8.440352 7.244735 6.901293 7.053259 7.171391 40 H 6.700499 5.114253 4.593066 4.584494 4.737962 41 H 3.752422 3.784731 2.716785 3.877902 3.845747 42 H 5.346176 6.082830 5.428259 6.192962 6.127438 43 H 4.970976 5.045132 4.692787 5.099396 5.394517 44 H 2.759481 1.091477 2.191815 2.837825 4.246160 45 H 3.315841 1.091665 2.183754 2.738532 4.175278 46 H 5.931298 4.199227 2.760650 2.162461 1.092016 47 H 6.775580 4.719231 3.508387 2.175910 1.093365 48 H 5.770917 4.236033 2.811590 2.171044 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227121 1.371373 0.000000 19 C 7.728617 6.612988 5.696221 0.000000 20 C 3.589437 2.535845 1.466876 4.229486 0.000000 21 C 4.716614 3.035315 2.501077 3.718272 1.402039 22 C 5.971140 4.412277 3.772018 2.451973 2.423561 23 C 6.315826 5.208260 4.266660 1.429583 2.799908 24 C 5.529552 4.940226 3.758710 2.453706 2.423160 25 C 4.145863 3.758051 2.480764 3.720569 1.401789 26 C 3.850935 6.218157 5.724541 10.231980 6.719680 27 C 4.874089 7.224493 6.535282 10.465503 7.335733 28 C 6.135480 8.524693 7.894744 11.801625 8.721267 29 C 6.577659 8.974710 8.533178 12.848575 9.512164 30 C 5.862113 8.191516 7.934863 12.667714 9.052235 31 C 4.509248 6.818618 6.572903 11.426170 7.716768 32 H 6.666034 7.780254 6.865107 8.556072 6.899959 33 H 5.689339 7.583285 7.137557 11.106131 7.960898 34 H 2.466869 4.186095 3.162028 7.043244 3.747580 35 H 2.120463 4.265958 4.329910 9.786629 5.693257 36 H 3.493620 1.080802 2.212816 6.609088 2.938477 37 H 4.822645 2.750540 2.726332 4.586687 2.160795 38 H 6.864005 5.083268 4.650516 2.668523 3.409667 39 H 6.173706 5.880325 4.630998 2.672018 3.408935 40 H 3.759170 4.020193 2.676306 4.598485 2.149761 41 H 4.895928 7.126554 6.260990 9.699905 6.873221 42 H 7.646472 10.046747 9.613959 13.865999 10.585829 43 H 6.503821 8.747379 8.633239 13.560717 9.826219 44 H 3.391076 5.110277 4.976091 9.816656 6.080344 45 H 2.538405 3.851034 3.471640 8.058867 4.409051 46 H 2.756631 4.809385 4.181195 8.531949 5.063521 47 H 2.706582 4.537661 4.424983 9.432273 5.599080 48 H 3.435129 5.729406 5.403164 10.202151 6.511090 21 22 23 24 25 21 C 0.000000 22 C 1.385679 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789158 2.426592 1.401386 0.000000 25 C 2.415675 2.790502 2.412788 1.386545 0.000000 26 C 7.976736 9.013159 8.974540 7.878290 6.675044 27 C 8.648267 9.547922 9.309340 8.102887 7.029564 28 C 10.034680 10.933268 10.671174 9.445111 8.397627 29 C 10.789281 11.788945 11.654715 10.483294 9.352765 30 C 10.266288 11.368286 11.397204 10.318129 9.096004 31 C 8.908216 10.036005 10.125670 9.096408 7.840350 32 H 7.635679 8.050183 7.778898 7.046488 6.577835 33 H 8.967845 9.908730 9.951702 9.051244 8.016993 34 H 5.061014 5.945571 5.793824 4.687756 3.508350 35 H 6.794876 8.062244 8.387418 7.527315 6.153574 36 H 2.941169 4.260759 5.276516 5.282170 4.283220 37 H 1.085930 2.136992 3.392456 3.874763 3.403110 38 H 2.151523 1.085299 2.155803 3.407498 3.875727 39 H 3.874444 3.407821 2.155227 1.085321 2.151483 40 H 3.396133 3.875234 3.398739 2.147580 1.084778 41 H 8.202238 8.985743 8.615235 7.357975 6.388019 42 H 11.868474 12.856002 12.693111 11.502436 10.394911 43 H 10.993827 12.148669 12.261336 11.228151 9.972663 44 H 7.021896 8.176060 8.500988 7.741503 6.514617 45 H 5.322573 6.427452 6.748658 6.053013 4.867824 46 H 6.428858 7.406816 7.269470 6.099191 4.872244 47 H 6.816190 7.962662 8.092553 7.104866 5.794378 48 H 7.825719 8.918487 8.900540 7.774400 6.497625 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572012 5.487511 6.306408 7.116309 7.182306 33 H 2.989240 3.376832 3.750905 3.807075 3.456251 34 H 3.193785 3.607881 4.995336 5.875794 5.633259 35 H 2.757303 4.045232 5.007560 5.056779 4.096086 36 H 7.272193 8.299739 9.595290 10.015138 9.187329 37 H 8.270440 9.083185 10.455302 11.094636 10.446941 38 H 9.986744 10.564343 11.950025 12.776417 12.311600 39 H 8.111847 8.151570 9.439844 10.571455 10.548177 40 H 5.868025 6.111253 7.458110 8.460595 8.292470 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937643 4.861624 4.910532 3.989971 45 H 3.451621 4.469064 5.685084 6.099240 5.399197 46 H 3.329314 3.690766 4.799133 5.505134 5.269627 47 H 4.014963 4.757373 5.694914 6.019906 5.451340 48 H 2.667993 3.212490 3.980636 4.301751 3.906005 31 32 33 34 35 31 C 0.000000 32 H 6.463268 0.000000 33 H 3.022476 4.157389 0.000000 34 H 4.431279 4.800720 4.800486 0.000000 35 H 2.815077 7.094924 4.787330 3.515880 0.000000 36 H 7.816655 8.575478 8.517687 5.223232 5.213513 37 H 9.066549 8.096385 9.155272 5.586308 6.807217 38 H 10.965475 8.790359 10.749421 6.965758 8.935839 39 H 9.403451 7.108558 9.318341 4.984433 8.067088 40 H 7.093757 6.254841 7.432022 2.743309 5.604667 41 H 3.370408 5.086326 3.914273 3.164231 4.529050 42 H 3.392302 7.889510 4.569263 6.930106 6.067419 43 H 2.136292 7.998746 4.032687 6.554409 4.565050 44 H 2.767163 5.160380 2.733563 3.624529 2.602174 45 H 4.082679 4.580677 3.813263 2.537569 3.037224 46 H 4.264752 7.234292 6.100201 2.667362 3.062577 47 H 4.444964 8.479219 6.765091 3.926138 2.525909 48 H 3.092723 7.761589 5.618032 3.760644 2.483243 36 37 38 39 40 36 H 0.000000 37 H 2.331253 0.000000 38 H 4.731257 2.467733 0.000000 39 H 6.296035 4.959988 4.299969 0.000000 40 H 4.746525 4.296849 4.960480 2.483269 0.000000 41 H 8.201713 8.748956 10.023128 7.304731 5.428258 42 H 11.083594 12.179204 13.847569 11.549205 9.483502 43 H 9.693944 11.090334 13.060721 11.510743 9.209958 44 H 5.999382 7.018523 8.976579 8.268987 6.088158 45 H 4.752111 5.402922 7.237881 6.644778 4.581001 46 H 5.825417 6.874981 8.440104 6.318382 3.973151 47 H 5.437095 7.020156 8.906509 7.509173 5.107291 48 H 6.734162 8.116864 9.916967 8.030550 5.641637 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423705 5.905334 4.471900 0.000000 45 H 4.544725 7.154055 6.047142 1.775764 0.000000 46 H 3.528954 6.471886 6.104955 4.763977 4.384918 47 H 4.924664 6.946506 6.033038 4.946478 4.832027 48 H 3.565960 5.209416 4.607700 4.432802 4.734097 46 47 48 46 H 0.000000 47 H 1.777610 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344441 0.0740701 0.0661380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9263653796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8720184185 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000538 0.000227 -0.000342 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003037 0.000004650 -0.000028911 2 9 0.000002111 0.000000764 -0.000004395 3 9 0.000007240 -0.000000218 -0.000003866 4 8 0.000001375 0.000003241 -0.000013326 5 7 0.000003586 0.000004288 0.000002722 6 7 -0.000000832 0.000002608 -0.000004786 7 7 0.000005699 0.000003947 0.000001074 8 7 -0.000005764 0.000011715 0.000003901 9 7 0.035482463 -0.020815753 0.031759835 10 6 -0.000003251 0.000001104 -0.000000961 11 6 -0.000004061 -0.000003452 0.000004183 12 6 -0.000005839 -0.000004792 0.000002068 13 6 -0.000001429 -0.000010820 0.000001467 14 6 0.000001208 -0.000006816 -0.000000954 15 6 -0.000002067 0.000004166 -0.000003523 16 6 -0.000023433 0.000008309 -0.000000145 17 6 0.000028785 -0.000006196 -0.000004940 18 6 -0.000042239 0.000007093 -0.000007421 19 6 -0.034526120 0.020258608 -0.030905423 20 6 0.000093250 -0.000048446 0.000083933 21 6 -0.000079664 0.000051319 -0.000152869 22 6 0.000460871 -0.000214195 -0.000206648 23 6 -0.001132684 0.000663879 -0.001017662 24 6 -0.000087182 -0.000008296 0.000546435 25 6 -0.000144032 0.000078759 -0.000052077 26 6 0.000004923 0.000003527 0.000003754 27 6 -0.000001174 0.000000559 -0.000001559 28 6 -0.000005948 0.000002373 0.000004223 29 6 0.000002114 -0.000000213 -0.000000526 30 6 -0.000000431 0.000000303 0.000000120 31 6 -0.000001747 0.000000078 0.000001265 32 1 -0.000001046 0.000001243 0.000001198 33 1 -0.000001066 0.000000276 0.000000987 34 1 -0.000004835 -0.000003869 0.000015289 35 1 0.000003126 0.000002529 0.000001464 36 1 0.000003223 -0.000001422 -0.000003839 37 1 -0.000013783 0.000006455 -0.000014387 38 1 -0.000011236 0.000002253 0.000018184 39 1 0.000014704 -0.000004066 -0.000013669 40 1 -0.000014785 0.000006534 -0.000006583 41 1 0.000000089 0.000000797 0.000001887 42 1 0.000000902 0.000000662 0.000000017 43 1 0.000000233 -0.000000113 -0.000000351 44 1 -0.000000075 -0.000000636 -0.000001120 45 1 -0.000002035 -0.000001373 -0.000001481 46 1 0.000000794 -0.000000488 0.000000974 47 1 0.000001120 0.000000719 0.000000234 48 1 0.000001981 -0.000001593 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482463 RMS 0.006045000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971149 RMS 0.003224547 Search for a local minimum. Step number 188 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77205 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86059 -0.00001 0.00000 -0.00001 -0.00001 1.86058 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91282 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11208 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14014 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10439 0.00000 0.00000 0.00000 0.00000 -3.10439 D5 1.19044 -0.00000 0.00000 -0.00000 -0.00000 1.19044 D6 -0.92763 0.00000 0.00000 0.00000 0.00000 -0.92763 D7 -3.03112 -0.00000 0.00000 -0.00000 -0.00000 -3.03112 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03830 0.00000 0.00000 0.00000 0.00000 -3.03830 D13 0.10623 0.00000 0.00000 0.00000 0.00000 0.10623 D14 -1.58774 0.00000 0.00000 0.00000 0.00000 -1.58773 D15 2.55527 0.00000 0.00000 0.00000 0.00000 2.55527 D16 0.50301 0.00000 0.00000 0.00000 0.00000 0.50301 D17 1.42463 0.00000 0.00000 0.00000 0.00000 1.42463 D18 -0.71556 0.00000 0.00000 0.00000 0.00000 -0.71556 D19 -2.76782 0.00000 0.00000 0.00000 0.00000 -2.76782 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01045 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13219 0.00000 0.00000 0.00000 0.00000 3.13220 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D30 0.88150 0.00000 0.00000 0.00000 0.00000 0.88150 D31 3.00794 -0.00000 0.00000 -0.00000 -0.00000 3.00794 D32 -1.16127 0.00000 0.00000 0.00000 0.00000 -1.16127 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04906 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15163 0.00000 0.00000 0.00000 0.00000 -2.15163 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99811 -0.00000 0.00000 -0.00000 -0.00000 0.99810 D55 3.09735 -0.00000 0.00000 -0.00000 -0.00000 3.09735 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 -0.00000 0.00000 -0.00000 -0.00000 -1.10012 D62 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99883 D63 2.33631 0.00001 0.00000 0.00001 0.00001 2.33631 D64 -0.80279 0.00001 0.00000 0.00001 0.00001 -0.80278 D65 -1.81518 0.00001 0.00000 0.00001 0.00001 -1.81517 D66 1.32891 0.00001 0.00000 0.00001 0.00001 1.32892 D67 0.27375 0.00001 0.00000 0.00001 0.00001 0.27375 D68 -2.86535 0.00001 0.00000 0.00001 0.00001 -2.86534 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 D74 -0.29421 0.00000 0.00000 0.00000 0.00000 -0.29421 D75 -0.30955 0.00000 0.00000 0.00000 0.00000 -0.30954 D76 2.83258 0.00000 0.00000 0.00000 0.00000 2.83259 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11080 0.00000 0.00000 0.00000 0.00000 -3.11079 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09794 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13167 -0.00000 0.00000 -0.00000 -0.00000 3.13167 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.970172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998122 7.962533 6.676513 2 9 0 -2.063706 10.764305 2.812125 3 9 0 2.428732 9.543698 0.019582 4 8 0 1.047179 8.399694 4.456329 5 7 0 1.088449 11.116664 5.117339 6 7 0 2.051103 10.815399 6.012605 7 7 0 2.794981 12.356934 4.528872 8 7 0 -0.522747 7.365035 6.468766 9 7 0 3.816541 4.331398 11.958673 10 6 0 3.048132 11.587204 5.618503 11 6 0 1.553159 12.026122 4.237379 12 6 0 -0.156536 10.396701 5.118900 13 6 0 -0.093854 9.162123 4.175721 14 6 0 -1.386122 8.299148 4.349941 15 6 0 -1.353916 7.072975 3.430681 16 6 0 -1.511794 7.858359 5.779729 17 6 0 -2.203169 7.296101 8.044182 18 6 0 -0.885403 7.047556 7.757197 19 6 0 3.018721 4.799631 11.244351 20 6 0 0.115838 6.480817 8.667221 21 6 0 -0.086106 6.465348 10.054480 22 6 0 0.860541 5.913133 10.902556 23 6 0 2.039234 5.370004 10.371985 24 6 0 2.256340 5.391298 8.987887 25 6 0 1.301133 5.942580 8.147423 26 6 0 0.035741 9.647544 2.741040 27 6 0 1.180578 9.352706 2.001540 28 6 0 1.317787 9.841516 0.709757 29 6 0 0.344623 10.630119 0.110804 30 6 0 -0.802650 10.931911 0.838586 31 6 0 -0.936636 10.439960 2.127615 32 1 0 3.993389 11.599599 6.143064 33 1 0 0.957382 12.408754 3.420602 34 1 0 0.910664 8.008369 5.338715 35 1 0 -2.250712 8.920922 4.100049 36 1 0 -2.741481 7.100722 8.960792 37 1 0 -0.982058 6.909098 10.478284 38 1 0 0.703147 5.906179 11.976369 39 1 0 3.172101 4.973289 8.582186 40 1 0 1.461213 5.956648 7.074611 41 1 0 1.963350 8.752837 2.449082 42 1 0 0.489151 10.996786 -0.899726 43 1 0 -1.595806 11.543621 0.421399 44 1 0 -0.966626 11.065649 4.822952 45 1 0 -0.325047 10.071918 6.147419 46 1 0 -0.460611 6.479588 3.636593 47 1 0 -2.237236 6.447782 3.586647 48 1 0 -1.328230 7.382735 2.382637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863801 0.000000 3 F 8.733015 5.428644 0.000000 4 O 4.635168 4.239387 4.785620 0.000000 5 N 5.392553 3.921001 5.500700 2.796527 0.000000 6 N 5.837319 5.213188 6.138090 3.043927 1.348690 7 N 7.581765 5.393563 5.327488 4.326641 2.190163 8 N 2.554925 5.224999 7.419553 2.754104 4.300817 9 N 9.355533 12.634039 13.100991 8.972489 10.014299 10 C 7.128451 5.889296 5.992285 3.938868 2.076760 11 C 6.570867 4.087205 4.971807 3.668097 1.348110 12 C 4.052894 3.015567 5.780507 2.424040 1.438171 13 C 4.015937 2.882135 4.876733 1.400712 2.470772 14 C 2.850402 2.983454 5.903729 2.437700 3.827636 15 C 3.745685 3.809505 5.661138 2.928718 5.016112 16 C 1.739036 4.189965 7.179652 2.931343 4.220968 17 C 1.716566 6.278719 9.534170 4.965417 5.830768 18 C 2.543352 6.297330 8.779801 4.056955 5.236658 19 C 8.189719 11.511335 12.200397 7.932507 9.009503 20 C 3.981852 7.575014 9.461098 4.720285 5.919351 21 C 4.704472 8.651222 10.793508 6.030367 6.884017 22 C 6.078549 9.876243 11.579263 6.911704 7.784434 23 C 6.764072 10.153034 11.168871 6.719984 7.844706 24 C 6.289918 9.255919 9.884464 5.572031 7.008918 25 C 4.972663 7.939558 8.961100 4.441404 5.999816 26 C 5.247050 2.379051 3.625400 2.349969 2.985516 27 C 6.422576 3.629743 2.350005 2.636668 3.581653 28 C 7.599989 4.087296 1.341356 4.023541 4.594058 29 C 7.835719 3.621490 2.352051 4.934772 5.084820 30 C 6.907871 2.348022 3.611057 4.787698 4.681678 31 C 5.574929 1.357954 4.070970 3.677107 3.673873 32 H 7.898990 6.962849 6.646195 4.665257 3.118335 33 H 6.783498 3.493054 4.684053 4.141661 2.136724 34 H 4.131635 4.777627 5.740639 0.974872 3.121236 35 H 2.848736 2.256498 6.239812 3.357782 4.123852 36 H 2.454896 7.189390 10.613410 6.027558 6.750429 37 H 4.430317 8.648849 11.311899 6.527145 7.122524 38 H 6.783543 10.735000 12.616415 7.930130 8.622291 39 H 7.116096 9.707891 9.734444 5.768729 7.354443 40 H 4.905887 7.328534 7.973484 3.604899 5.531332 41 H 6.565969 4.516080 2.597020 2.234529 3.670521 42 H 8.875086 4.510982 2.592020 5.978596 6.048024 43 H 7.342828 2.557700 4.511990 5.757630 5.425805 44 H 4.146322 2.310372 6.075949 3.361122 2.076680 45 H 3.445980 3.824463 6.738894 2.745746 2.037285 46 H 4.228380 4.648490 5.551562 2.575307 5.108294 47 H 3.524301 4.388892 6.639270 3.918378 5.933099 48 H 4.643499 3.487177 4.936451 3.313151 5.221221 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328718 6.299965 0.000000 9 N 8.973003 10.984296 7.627022 0.000000 10 C 1.321009 1.357890 5.594715 9.666175 0.000000 11 C 2.205726 1.317773 5.569040 11.133286 2.082090 12 C 2.418199 3.591948 3.338750 9.967735 3.454967 13 C 3.272355 4.321678 2.944746 9.959992 4.223116 14 C 4.572799 5.829173 2.471316 10.035116 5.664201 15 C 5.680336 6.807318 3.163242 10.342945 6.674043 16 C 4.636006 6.352175 1.302441 8.888755 5.892639 17 C 5.883162 7.934162 2.304453 7.768501 7.202336 18 C 5.085599 7.221967 1.375634 6.865726 6.376137 19 C 8.030997 10.112395 6.475300 1.168766 8.816018 20 C 5.438827 7.670234 2.454147 5.398969 6.630853 21 C 6.310893 8.575767 3.722558 4.838424 7.465571 22 C 7.025758 9.267603 4.866210 3.514997 8.056169 23 C 6.975433 9.139492 5.077304 2.599058 7.890947 24 C 6.189936 8.288126 4.238506 3.518975 7.097108 25 C 5.372548 7.514614 2.857938 4.842398 6.427225 26 C 4.016056 4.260346 4.406551 11.292502 4.595277 27 C 4.357284 4.244890 5.177669 11.458898 4.643615 28 C 5.441176 4.805733 6.533506 12.772755 5.489745 29 C 6.146353 5.339051 7.199776 13.860018 6.209647 30 C 5.909987 5.347135 6.670822 13.731716 6.172968 31 C 4.915352 4.833818 5.335921 12.512271 5.420410 32 H 2.098681 2.148337 6.199443 9.310173 1.081124 33 H 3.233185 2.146560 6.076280 12.096162 3.142761 34 H 3.103893 4.807963 1.935345 8.110986 4.177931 35 H 5.074694 6.119565 3.319257 10.937699 6.123113 36 H 6.742366 8.827349 3.347064 7.724254 8.051027 37 H 6.663449 8.907325 4.061414 5.644700 7.857773 38 H 7.841168 10.072398 5.827930 3.489050 8.842819 39 H 6.479941 8.431475 4.882509 3.496855 7.248631 40 H 5.008323 7.015938 2.507330 5.660660 6.028410 41 H 4.118320 4.243425 4.925903 10.649683 4.388122 42 H 7.088929 6.052812 8.276969 14.860597 7.027395 43 H 6.715045 6.067275 7.428504 14.643031 6.969788 44 H 3.253396 3.987930 4.074343 10.915463 4.125919 45 H 2.493397 4.192322 2.733050 9.158439 3.735529 46 H 5.545575 6.777775 2.968009 9.600301 6.505919 47 H 6.584163 7.818508 3.476699 10.546000 7.647039 48 H 6.031562 6.808072 4.164800 11.290695 6.877567 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304383 1.554895 0.000000 14 C 4.747882 2.550081 1.563661 0.000000 15 C 5.799613 3.915477 2.550956 1.532832 0.000000 16 C 5.398428 2.952389 2.506630 1.501460 2.481890 17 C 7.139667 4.728605 4.785001 3.914216 4.696318 18 C 6.566721 4.325348 4.233783 3.664232 4.351884 19 C 10.171908 8.884290 8.870456 8.898435 9.238046 20 C 7.241533 5.291400 5.235164 4.919463 5.471031 21 C 8.212677 6.310345 6.467802 6.131446 6.771357 22 C 9.070444 7.388336 7.531077 7.326481 7.878958 23 C 9.064964 7.594998 7.571256 7.521833 7.911718 24 C 8.190402 6.770901 6.549769 6.575231 6.836997 25 C 7.236121 5.579959 5.299609 5.214942 5.529442 26 C 3.193622 2.500485 1.520111 2.535434 3.005853 27 C 3.504988 3.549046 2.527362 3.634958 3.696387 28 C 4.155962 4.682136 3.803578 4.789672 4.712350 29 C 4.520841 5.038518 4.344056 5.138014 5.153629 30 C 4.277724 4.361765 3.843307 4.427357 4.681264 31 C 3.628511 3.091636 2.556929 3.118308 3.634376 32 H 3.125425 4.440467 5.149493 6.561052 7.512723 33 H 1.080963 2.858913 3.495127 4.821259 5.814872 34 H 4.215220 2.625141 1.921655 2.517429 3.105459 35 H 4.912287 2.757092 2.171622 1.093877 2.160372 36 H 8.063134 5.683798 5.844332 4.953098 5.701600 37 H 8.459325 6.447315 6.751840 6.296992 7.059310 38 H 9.902939 8.241889 8.490376 8.261583 8.866888 39 H 8.440425 7.244831 6.901429 7.053413 7.171577 40 H 6.700512 5.114293 4.593133 4.584588 4.738076 41 H 3.752420 3.784723 2.716778 3.877893 3.845740 42 H 5.346166 6.082834 5.428263 6.192972 6.127447 43 H 4.970964 5.045139 4.692795 5.099413 5.394530 44 H 2.759479 1.091477 2.191814 2.837824 4.246157 45 H 3.315844 1.091665 2.183751 2.738526 4.175272 46 H 5.931294 4.199222 2.760645 2.162459 1.092017 47 H 6.775576 4.719224 3.508382 2.175907 1.093365 48 H 5.770919 4.236035 2.811593 2.171048 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227139 1.371364 0.000000 19 C 7.729391 6.613742 5.696982 0.000000 20 C 3.589487 2.535874 1.466908 4.230215 0.000000 21 C 4.716626 3.035359 2.501070 3.718919 1.401966 22 C 5.971201 4.412394 3.772071 2.452438 2.423545 23 C 6.315895 5.208310 4.266708 1.430295 2.799925 24 C 5.529693 4.940250 3.758768 2.454165 2.423144 25 C 4.145931 3.758033 2.480764 3.721210 1.401719 26 C 3.850931 6.218143 5.724533 10.232630 6.719687 27 C 4.874079 7.224464 6.535257 10.466080 7.335716 28 C 6.135475 8.524673 7.894724 11.802180 8.721250 29 C 6.577662 8.974709 8.533174 12.849174 9.512167 30 C 5.862123 8.191530 7.934875 12.668373 9.052258 31 C 4.509257 6.818630 6.572916 11.426856 7.716797 32 H 6.666027 7.780210 6.865066 8.556440 6.899905 33 H 5.689323 7.583257 7.137532 11.106706 7.960882 34 H 2.466839 4.186028 3.161973 7.043894 3.747548 35 H 2.120463 4.265968 4.329931 9.787391 5.693306 36 H 3.493610 1.080800 2.212802 6.609810 2.938492 37 H 4.822670 2.750589 2.726321 4.587259 2.160729 38 H 6.864060 5.083370 4.650553 2.668742 3.409634 39 H 6.173837 5.880343 4.631040 2.672229 3.408903 40 H 3.759254 4.020186 2.676306 4.599049 2.149696 41 H 4.895908 7.126506 6.260947 9.700433 6.873181 42 H 7.646477 10.046747 9.613955 13.866581 10.585831 43 H 6.503838 8.747407 8.633261 13.561399 9.826255 44 H 3.391067 5.110269 4.976089 9.817349 6.080363 45 H 2.538387 3.851002 3.471621 8.059560 4.409057 46 H 2.756632 4.809369 4.181198 8.532643 5.063547 47 H 2.706585 4.537667 4.425005 9.433023 5.599132 48 H 3.435134 5.729408 5.403178 10.202862 6.511128 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788953 2.426216 1.401184 0.000000 25 C 2.415489 2.790295 2.412740 1.386619 0.000000 26 C 7.976692 9.013127 8.974556 7.878438 6.675099 27 C 8.648189 9.547836 9.309327 8.103028 7.029607 28 C 10.034604 10.933179 10.671155 9.445250 8.397669 29 C 10.789233 11.788895 11.654714 10.483440 9.352816 30 C 10.266271 11.368281 11.397228 10.318281 9.096066 31 C 8.908206 10.036015 10.125705 9.096561 7.840416 32 H 7.635573 8.050055 7.778840 7.046514 6.577808 33 H 8.967791 9.908688 9.951690 9.051334 8.017007 34 H 5.060919 5.945490 5.793829 4.687895 3.508389 35 H 6.794896 8.062307 8.387481 7.527465 6.153646 36 H 2.941236 4.260913 5.276560 5.282147 4.283175 37 H 1.085934 2.137083 3.392390 3.874561 3.402945 38 H 2.151569 1.085309 2.155611 3.407130 3.875531 39 H 3.874249 3.407452 2.155030 1.085331 2.151526 40 H 3.395967 3.875030 3.398667 2.147666 1.084780 41 H 8.202131 8.985617 8.615202 7.358108 6.388048 42 H 11.868424 12.855945 12.693105 11.502580 10.394961 43 H 10.993830 12.148690 12.261371 11.228304 9.972730 44 H 7.021892 8.176096 8.501019 7.741605 6.514650 45 H 5.322553 6.427476 6.748687 6.053100 4.867844 46 H 6.428820 7.406790 7.269519 6.099389 4.872341 47 H 6.816197 7.962701 8.092627 7.105053 5.794477 48 H 7.825704 8.918490 8.900595 7.774592 6.497719 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.572008 5.487500 6.306388 7.116287 7.182290 33 H 2.989232 3.376830 3.750904 3.807069 3.456238 34 H 3.193790 3.607885 4.995340 5.875800 5.633267 35 H 2.757308 4.045235 5.007570 5.056797 4.096108 36 H 7.272178 8.299709 9.595269 10.015137 9.187344 37 H 8.270426 9.083139 10.455261 11.094626 10.446961 38 H 9.986718 10.564265 11.949945 12.776376 12.311604 39 H 8.111991 8.151709 9.439981 10.571597 10.548325 40 H 5.868093 6.111303 7.458159 8.460657 8.292546 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937642 4.861627 4.910540 3.989980 45 H 3.451619 4.469058 5.685081 6.099243 5.399203 46 H 3.329312 3.690760 4.799128 5.505134 5.269631 47 H 4.014965 4.757373 5.694920 6.019919 5.451356 48 H 2.668000 3.212497 3.980645 4.301763 3.906018 31 32 33 34 35 31 C 0.000000 32 H 6.463261 0.000000 33 H 3.022461 4.157388 0.000000 34 H 4.431288 4.800740 4.800492 0.000000 35 H 2.815096 7.094929 4.787325 3.515870 0.000000 36 H 7.816667 8.575427 8.517658 5.223163 5.213521 37 H 9.066572 8.096296 9.155246 5.586230 6.807261 38 H 10.965492 8.790231 10.749384 6.965681 8.935903 39 H 9.403600 7.108573 9.318426 4.984567 8.067234 40 H 7.093838 6.254806 7.432046 2.743356 5.604760 41 H 3.370407 5.086317 3.914275 3.164231 4.529046 42 H 3.392303 7.889484 4.569259 6.930112 6.067439 43 H 2.136292 7.998730 4.032672 6.554417 4.565075 44 H 2.767169 5.160383 2.733555 3.624526 2.602175 45 H 4.082685 4.580689 3.813260 2.537561 3.037219 46 H 4.264758 7.234295 6.100194 2.667355 3.062575 47 H 4.444977 8.479220 6.765083 3.926124 2.525904 48 H 3.092734 7.761596 5.618030 3.760646 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.331324 0.000000 38 H 4.731395 2.467797 0.000000 39 H 6.296012 4.959797 4.299593 0.000000 40 H 4.746496 4.296711 4.960286 2.483327 0.000000 41 H 8.201663 8.748879 10.023011 7.304862 5.428290 42 H 11.083597 12.179194 13.847523 11.549346 9.483562 43 H 9.693975 11.090375 13.060752 11.510892 9.210041 44 H 5.999373 7.018542 8.976616 8.269084 6.088207 45 H 4.752076 5.402915 7.237902 6.644859 4.581032 46 H 5.825399 6.874964 8.440082 6.318578 3.973266 47 H 5.437098 7.020182 8.906550 7.509358 5.107410 48 H 6.734162 8.116876 9.916975 8.030742 5.641749 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423699 5.905343 4.471911 0.000000 45 H 4.544714 7.154058 6.047151 1.775764 0.000000 46 H 3.528941 6.471886 6.104962 4.763974 4.384912 47 H 4.924657 6.946522 6.033059 4.946473 4.832017 48 H 3.565962 5.209428 4.607713 4.432804 4.734096 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342975 0.0740160 0.0660853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0401023658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9857363536 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245595 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001801 -0.000011106 0.000004193 2 9 -0.000000748 -0.000001123 0.000000568 3 9 -0.000000629 0.000001448 0.000001861 4 8 -0.000003202 -0.000007076 0.000000875 5 7 -0.000003468 0.000001775 0.000001704 6 7 0.000000317 -0.000002172 0.000000116 7 7 -0.000002819 -0.000000142 0.000000767 8 7 0.000002063 -0.000001104 -0.000000477 9 7 -0.009857066 0.005784125 -0.008823151 10 6 -0.000000377 0.000000631 0.000001368 11 6 -0.000000324 0.000002148 -0.000000020 12 6 0.000000426 -0.000000905 0.000000217 13 6 0.000003185 -0.000001426 -0.000000882 14 6 -0.000000365 -0.000003250 -0.000003538 15 6 -0.000003919 -0.000001470 -0.000000369 16 6 0.000008416 -0.000000165 0.000000374 17 6 -0.000006563 0.000006128 0.000002177 18 6 0.000011070 -0.000005838 0.000000453 19 6 0.009590663 -0.005627817 0.008587047 20 6 -0.000025690 0.000014775 -0.000023295 21 6 0.000018660 -0.000020894 0.000041381 22 6 -0.000128558 0.000059942 0.000057398 23 6 0.000314327 -0.000184516 0.000282993 24 6 0.000024266 0.000002538 -0.000151479 25 6 0.000043406 -0.000014885 0.000015199 26 6 0.000001674 0.000002999 0.000000520 27 6 0.000000139 -0.000001388 0.000000034 28 6 0.000002748 0.000000354 -0.000000658 29 6 0.000000206 0.000000387 0.000000268 30 6 0.000000625 -0.000000166 -0.000000203 31 6 0.000000877 -0.000000135 -0.000000555 32 1 -0.000001281 0.000001213 0.000001281 33 1 -0.000000906 0.000000918 0.000000755 34 1 0.000004234 0.000006864 -0.000001304 35 1 0.000002586 0.000003952 0.000001611 36 1 -0.000001422 -0.000000029 0.000000144 37 1 0.000002325 -0.000004072 0.000003533 38 1 0.000001860 -0.000001421 -0.000005224 39 1 -0.000003563 0.000002206 0.000004361 40 1 0.000004345 -0.000002483 0.000001945 41 1 0.000001110 0.000001183 0.000000219 42 1 0.000000892 0.000000604 0.000000332 43 1 0.000000415 -0.000000168 -0.000000201 44 1 -0.000000791 -0.000001023 -0.000001534 45 1 -0.000000846 0.000001617 0.000000741 46 1 0.000000952 -0.000000349 -0.000000243 47 1 0.000000849 -0.000000727 -0.000001680 48 1 0.000001702 0.000000043 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857066 RMS 0.001679375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438224 RMS 0.000895820 Search for a local minimum. Step number 189 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313828 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64696 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46125 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89663 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77205 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86059 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91559 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15486 0.00000 0.00000 0.00001 0.00001 2.15487 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11208 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07659 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10348 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D4 -3.10439 -0.00000 0.00000 -0.00000 -0.00000 -3.10439 D5 1.19044 -0.00000 0.00000 -0.00001 -0.00001 1.19043 D6 -0.92763 -0.00000 0.00000 -0.00002 -0.00002 -0.92764 D7 -3.03112 -0.00000 0.00000 -0.00001 -0.00001 -3.03113 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04814 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03830 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10623 0.00000 0.00000 0.00000 0.00000 0.10623 D14 -1.58773 0.00000 0.00000 0.00001 0.00001 -1.58773 D15 2.55527 0.00000 0.00000 0.00001 0.00001 2.55527 D16 0.50301 0.00000 0.00000 0.00001 0.00001 0.50301 D17 1.42463 0.00000 0.00000 0.00000 0.00000 1.42463 D18 -0.71556 0.00000 0.00000 0.00000 0.00000 -0.71555 D19 -2.76782 0.00000 0.00000 0.00000 0.00000 -2.76781 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88150 -0.00000 0.00000 -0.00000 -0.00000 0.88150 D31 3.00794 0.00000 0.00000 0.00000 0.00000 3.00795 D32 -1.16127 -0.00000 0.00000 -0.00000 -0.00000 -1.16127 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15163 0.00000 0.00000 0.00000 0.00000 -2.15163 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99810 0.00000 0.00000 0.00000 0.00000 0.99811 D55 3.09735 0.00000 0.00000 0.00001 0.00001 3.09735 D56 -1.08689 0.00000 0.00000 0.00001 0.00001 -1.08689 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08382 D61 -1.10012 0.00000 0.00000 0.00000 0.00000 -1.10012 D62 0.99883 0.00000 0.00000 0.00000 0.00000 0.99883 D63 2.33631 0.00001 0.00000 0.00002 0.00002 2.33633 D64 -0.80278 0.00000 0.00000 0.00001 0.00001 -0.80277 D65 -1.81517 0.00001 0.00000 0.00002 0.00002 -1.81515 D66 1.32892 0.00000 0.00000 0.00002 0.00002 1.32894 D67 0.27375 0.00001 0.00000 0.00002 0.00002 0.27378 D68 -2.86534 0.00000 0.00000 0.00001 0.00001 -2.86532 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84684 0.00001 0.00000 0.00003 0.00003 2.84687 D74 -0.29421 0.00001 0.00000 0.00003 0.00003 -0.29418 D75 -0.30954 0.00001 0.00000 0.00003 0.00003 -0.30952 D76 2.83259 0.00001 0.00000 0.00003 0.00003 2.83261 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01362 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13190 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11079 -0.00000 0.00000 -0.00000 -0.00000 -3.11080 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13167 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033030 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997580 7.962052 6.677120 2 9 0 -2.063626 10.763927 2.812731 3 9 0 2.428620 9.543629 0.019748 4 8 0 1.047556 8.399509 4.456621 5 7 0 1.088711 11.116473 5.117648 6 7 0 2.051462 10.815250 6.012827 7 7 0 2.795118 12.356846 4.529047 8 7 0 -0.522169 7.364736 6.469201 9 7 0 3.799062 4.342237 11.942172 10 6 0 3.048412 11.587116 5.618646 11 6 0 1.553291 12.025969 4.237657 12 6 0 -0.156226 10.396437 5.119313 13 6 0 -0.093551 9.161869 4.176119 14 6 0 -1.385755 8.298812 4.350444 15 6 0 -1.353554 7.072648 3.431172 16 6 0 -1.511290 7.857997 5.780237 17 6 0 -2.202510 7.295666 8.044726 18 6 0 -0.884739 7.047220 7.757645 19 6 0 3.019237 4.799829 11.244069 20 6 0 0.116575 6.480553 8.667582 21 6 0 -0.085358 6.465048 10.054917 22 6 0 0.861275 5.912940 10.902954 23 6 0 2.040145 5.369861 10.372203 24 6 0 2.257235 5.391206 8.987899 25 6 0 1.301932 5.942422 8.147623 26 6 0 0.035884 9.647304 2.741431 27 6 0 1.180670 9.352543 2.001820 28 6 0 1.317725 9.841371 0.710028 29 6 0 0.344452 10.629917 0.111174 30 6 0 -0.802771 10.931631 0.839068 31 6 0 -0.936601 10.439662 2.128106 32 1 0 3.993714 11.599560 6.143123 33 1 0 0.957420 12.408579 3.420938 34 1 0 0.911154 8.008181 5.339014 35 1 0 -2.250402 8.920541 4.100631 36 1 0 -2.740754 7.100240 8.961369 37 1 0 -0.981336 6.908712 10.478744 38 1 0 0.703923 5.905946 11.976763 39 1 0 3.172997 4.973297 8.582124 40 1 0 1.461917 5.956555 7.074800 41 1 0 1.963523 8.752720 2.449283 42 1 0 0.488860 10.996600 -0.899367 43 1 0 -1.596005 11.543293 0.421962 44 1 0 -0.966385 11.065335 4.823441 45 1 0 -0.324625 10.071638 6.147846 46 1 0 -0.460199 6.479310 3.637005 47 1 0 -2.236825 6.447401 3.587202 48 1 0 -1.327971 7.382421 2.383131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863772 0.000000 3 F 8.733019 5.428642 0.000000 4 O 4.635203 4.239375 4.785624 0.000000 5 N 5.392597 3.920990 5.500707 2.796523 0.000000 6 N 5.837366 5.213176 6.138099 3.043913 1.348692 7 N 7.581805 5.393563 5.327503 4.326630 2.190159 8 N 2.554931 5.224975 7.419581 2.754137 4.300833 9 N 9.328353 12.607772 13.079633 8.947945 9.990516 10 C 7.128497 5.889290 5.992299 3.938853 2.076760 11 C 6.570908 4.087206 4.971818 3.668096 1.348110 12 C 4.052935 3.015551 5.780508 2.424040 1.438167 13 C 4.015961 2.882120 4.876731 1.400714 2.470769 14 C 2.850405 2.983431 5.903724 2.437707 3.827636 15 C 3.745669 3.809490 5.661130 2.928726 5.016112 16 C 1.739047 4.189940 7.179657 2.931362 4.220983 17 C 1.716552 6.278686 9.534201 4.965470 5.830823 18 C 2.543334 6.297290 8.779832 4.056995 5.236688 19 C 8.188941 11.510579 12.199912 7.931876 9.008882 20 C 3.981801 7.574949 9.461132 4.720308 5.919361 21 C 4.704420 8.651194 10.793626 6.030468 6.884099 22 C 6.078428 9.876175 11.579406 6.911797 7.784488 23 C 6.764005 10.152956 11.168912 6.719979 7.844688 24 C 6.289835 9.255738 9.884317 5.571866 7.008778 25 C 4.972633 7.939456 8.961053 4.441337 5.999751 26 C 5.247059 2.379049 3.625395 2.349968 2.985517 27 C 6.422590 3.629744 2.350001 2.636672 3.581659 28 C 7.599992 4.087298 1.341352 4.023545 4.594066 29 C 7.835708 3.621492 2.352049 4.934773 5.084824 30 C 6.907853 2.348026 3.611055 4.787697 4.681679 31 C 5.574918 1.357956 4.070966 3.677103 3.673871 32 H 7.899038 6.962842 6.646210 4.665240 3.118335 33 H 6.783535 3.493067 4.684064 4.141667 2.136726 34 H 4.131689 4.777610 5.740635 0.974864 3.121219 35 H 2.848732 2.256468 6.239799 3.357786 4.123848 36 H 2.454888 7.189357 10.613443 6.027616 6.750491 37 H 4.430249 8.648803 11.311993 6.527238 7.122619 38 H 6.783429 10.734933 12.616558 7.930225 8.622361 39 H 7.116018 9.707704 9.734286 5.768553 7.354282 40 H 4.905841 7.328405 7.973417 3.604800 5.531227 41 H 6.565996 4.516080 2.597016 2.234538 3.670530 42 H 8.875072 4.510986 2.592019 5.978598 6.048029 43 H 7.342800 2.557706 4.511988 5.757627 5.425804 44 H 4.146353 2.310356 6.075946 3.361122 2.076678 45 H 3.446037 3.824446 6.738897 2.745749 2.037280 46 H 4.228370 4.648478 5.551565 2.575317 5.108297 47 H 3.524274 4.388873 6.639257 3.918389 5.933101 48 H 4.643480 3.487166 4.936434 3.313150 5.221215 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328730 6.299980 0.000000 9 N 8.950482 10.963406 7.600129 0.000000 10 C 1.321009 1.357891 5.594729 9.645659 0.000000 11 C 2.205730 1.317771 5.569059 11.110481 2.082092 12 C 2.418193 3.591942 3.338760 9.942285 3.454961 13 C 3.272346 4.321672 2.944762 9.934428 4.223108 14 C 4.572793 5.829171 2.471317 10.008554 5.664196 15 C 5.680330 6.807316 3.163248 10.317060 6.674037 16 C 4.636016 6.352186 1.302435 8.861707 5.892650 17 C 5.883227 7.934218 2.304473 7.741556 7.202402 18 C 5.085638 7.222002 1.375631 6.838508 6.376178 19 C 8.030427 10.111886 6.474540 1.142307 8.815526 20 C 5.438851 7.670259 2.454110 5.371782 6.630887 21 C 6.311002 8.575876 3.722580 4.812149 7.465694 22 C 7.025847 9.267705 4.866189 3.489652 8.056287 23 C 6.975425 9.139498 5.077244 2.571887 7.890955 24 C 6.189802 8.287992 4.238367 3.493608 7.096981 25 C 5.372485 7.514554 2.857871 4.816104 6.427168 26 C 4.016053 4.260347 4.406565 11.267604 4.595276 27 C 4.357288 4.244897 5.177695 11.435460 4.643619 28 C 5.441184 4.805747 6.533529 12.749845 5.489757 29 C 6.146359 5.339067 7.199788 13.836248 6.209659 30 C 5.909989 5.347147 6.670822 13.706783 6.172976 31 C 4.915348 4.833822 5.335919 12.486833 5.420411 32 H 2.098681 2.148339 6.199457 9.291694 1.081124 33 H 3.233189 2.146558 6.076302 12.072789 3.142764 34 H 3.103862 4.807936 1.935397 8.085843 4.177899 35 H 5.074687 6.119559 3.319253 10.910850 6.123106 36 H 6.742443 8.827415 3.347085 7.698114 8.051106 37 H 6.663581 8.907449 4.061432 5.619664 7.857918 38 H 7.841279 10.072520 5.827917 3.467891 8.842962 39 H 6.479780 8.431312 4.882385 3.475646 7.248471 40 H 5.008219 7.015839 2.507254 5.635564 6.028314 41 H 4.118326 4.243429 4.925942 10.627159 4.388125 42 H 7.088937 6.052831 8.276981 14.837220 7.027411 43 H 6.715046 6.067287 7.428497 14.617702 6.969796 44 H 3.253395 3.987927 4.074345 10.889713 4.125918 45 H 2.493387 4.192312 2.733058 9.132636 3.735519 46 H 5.545569 6.777776 2.968021 9.575186 6.505915 47 H 6.584160 7.818508 3.476703 10.519942 7.647037 48 H 6.031549 6.808063 4.164805 11.265188 6.877554 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304384 1.554896 0.000000 14 C 4.747885 2.550084 1.563664 0.000000 15 C 5.799617 3.915480 2.550960 1.532833 0.000000 16 C 5.398445 2.952405 2.506643 1.501461 2.481886 17 C 7.139719 4.728647 4.785033 3.914219 4.696312 18 C 6.566753 4.325364 4.233798 3.664222 4.351874 19 C 10.171327 8.883592 8.869766 8.897691 9.237335 20 C 7.241549 5.291387 5.235154 4.919425 5.471001 21 C 8.212766 6.310390 6.467856 6.131454 6.771373 22 C 9.070512 7.388339 7.531105 7.326454 7.878954 23 C 9.064958 7.594956 7.571224 7.521777 7.911675 24 C 8.190264 6.770752 6.549604 6.575070 6.836831 25 C 7.236059 5.579886 5.299533 5.214864 5.529370 26 C 3.193629 2.500486 1.520109 2.535431 3.005850 27 C 3.504999 3.549051 2.527365 3.634958 3.696385 28 C 4.155975 4.682138 3.803578 4.789668 4.712343 29 C 4.520853 5.038516 4.344052 5.138003 5.153618 30 C 4.277734 4.361760 3.843301 4.427343 4.681251 31 C 3.628518 3.091630 2.556922 3.118295 3.634366 32 H 3.125427 4.440461 5.149484 6.561046 7.512715 33 H 1.080963 2.858916 3.495135 4.821269 5.814883 34 H 4.215205 2.625135 1.921653 2.517445 3.105477 35 H 4.912285 2.757092 2.171622 1.093877 2.160375 36 H 8.063194 5.683845 5.844366 4.953103 5.701594 37 H 8.459422 6.447366 6.751885 6.296983 7.059298 38 H 9.903023 8.241904 8.490409 8.261556 8.866879 39 H 8.440263 7.244669 6.901257 7.053254 7.171419 40 H 6.700412 5.114182 4.593024 4.584487 4.737992 41 H 3.752430 3.784733 2.716785 3.877900 3.845745 42 H 5.346179 6.082832 5.428259 6.192960 6.127435 43 H 4.970973 5.045132 4.692787 5.099395 5.394515 44 H 2.759479 1.091477 2.191814 2.837824 4.246159 45 H 3.315841 1.091665 2.183754 2.738533 4.175279 46 H 5.931303 4.199228 2.760651 2.162461 1.092016 47 H 6.775581 4.719231 3.508387 2.175910 1.093365 48 H 5.770917 4.236033 2.811589 2.171044 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227121 1.371373 0.000000 19 C 7.728617 6.612990 5.696222 0.000000 20 C 3.589437 2.535846 1.466876 4.229487 0.000000 21 C 4.716617 3.035313 2.501078 3.718272 1.402039 22 C 5.971143 4.412276 3.772019 2.451973 2.423562 23 C 6.315826 5.208262 4.266660 1.429583 2.799909 24 C 5.529551 4.940230 3.758711 2.453706 2.423160 25 C 4.145861 3.758055 2.480764 3.720569 1.401790 26 C 3.850936 6.218163 5.724543 10.231973 6.719679 27 C 4.874089 7.224497 6.535285 10.465500 7.335734 28 C 6.135479 8.524697 7.894747 11.801622 8.721268 29 C 6.577658 8.974714 8.533179 12.848569 9.512164 30 C 5.862113 8.191521 7.934864 12.667706 9.052233 31 C 4.509249 6.818624 6.572904 11.426161 7.716766 32 H 6.666037 7.780282 6.865113 8.556026 6.899951 33 H 5.689343 7.583301 7.137559 11.106103 7.960891 34 H 2.466874 4.186104 3.162033 7.043238 3.747582 35 H 2.120463 4.265958 4.329910 9.786627 5.693256 36 H 3.493620 1.080802 2.212817 6.609093 2.938479 37 H 4.822651 2.750535 2.726333 4.586686 2.160795 38 H 6.864008 5.083266 4.650517 2.668523 3.409667 39 H 6.173703 5.880330 4.630998 2.672018 3.408935 40 H 3.759166 4.020199 2.676307 4.598485 2.149761 41 H 4.895928 7.126558 6.260993 9.699904 6.873223 42 H 7.646472 10.046750 9.613960 13.865994 10.585829 43 H 6.503822 8.747384 8.633240 13.560707 9.826216 44 H 3.391077 5.110292 4.976089 9.816629 6.080333 45 H 2.538408 3.851055 3.471639 8.058838 4.409038 46 H 2.756630 4.809375 4.181199 8.531972 5.063533 47 H 2.706581 4.537648 4.424988 9.432300 5.599094 48 H 3.435128 5.729399 5.403168 10.202167 6.511099 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789158 2.426591 1.401386 0.000000 25 C 2.415674 2.790502 2.412788 1.386545 0.000000 26 C 7.976749 9.013169 8.974535 7.878270 6.675024 27 C 8.648284 9.547935 9.309338 8.102869 7.029546 28 C 10.034696 10.933282 10.671172 9.445093 8.397610 29 C 10.789295 11.788956 11.654711 10.483276 9.352747 30 C 10.266299 11.368294 11.397198 10.318110 9.095985 31 C 8.908226 10.036012 10.125663 9.096387 7.840330 32 H 7.635716 8.050205 7.778862 7.046401 6.577759 33 H 8.967866 9.908740 9.951680 9.051193 8.016945 34 H 5.061031 5.945583 5.793820 4.687735 3.508326 35 H 6.794879 8.062245 8.387416 7.527309 6.153569 36 H 2.941164 4.260757 5.276520 5.282177 4.283228 37 H 1.085930 2.136991 3.392456 3.874762 3.403110 38 H 2.151523 1.085299 2.155803 3.407498 3.875727 39 H 3.874444 3.407820 2.155227 1.085321 2.151483 40 H 3.396133 3.875233 3.398739 2.147580 1.084778 41 H 8.202257 8.985758 8.615235 7.357958 6.388000 42 H 11.868488 12.856013 12.693107 11.502418 10.394894 43 H 10.993837 12.148675 12.261328 11.228131 9.972644 44 H 7.021907 8.176062 8.500965 7.741458 6.514574 45 H 5.322587 6.427455 6.748632 6.052962 4.867773 46 H 6.428864 7.406827 7.269490 6.099220 4.872271 47 H 6.816191 7.962669 8.092577 7.104903 5.794415 48 H 7.825724 8.918496 8.900555 7.774420 6.497642 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.572005 5.487503 6.306399 7.116300 7.182298 33 H 2.989247 3.376846 3.750921 3.807086 3.456255 34 H 3.193785 3.607881 4.995337 5.875794 5.633259 35 H 2.757302 4.045230 5.007559 5.056778 4.096085 36 H 7.272200 8.299745 9.595294 10.015142 9.187334 37 H 8.270468 9.083216 10.455332 11.094664 10.446966 38 H 9.986761 10.564364 11.950047 12.776436 12.311615 39 H 8.111814 8.151537 9.439813 10.571424 10.548146 40 H 5.867988 6.111216 7.458076 8.460563 8.292439 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937645 4.861626 4.910534 3.989972 45 H 3.451622 4.469064 5.685085 6.099241 5.399197 46 H 3.329315 3.690765 4.799131 5.505133 5.269627 47 H 4.014962 4.757369 5.694909 6.019901 5.451337 48 H 2.667991 3.212485 3.980630 4.301746 3.906003 31 32 33 34 35 31 C 0.000000 32 H 6.463261 0.000000 33 H 3.022477 4.157389 0.000000 34 H 4.431279 4.800705 4.800485 0.000000 35 H 2.815077 7.094921 4.787329 3.515883 0.000000 36 H 7.816661 8.575515 8.517707 5.223242 5.213513 37 H 9.066574 8.096467 9.155323 5.586338 6.807225 38 H 10.965489 8.790410 10.749448 6.965777 8.935842 39 H 9.403420 7.108422 9.318264 4.984398 8.067080 40 H 7.093724 6.254720 7.431947 2.743258 5.604659 41 H 3.370408 5.086318 3.914289 3.164232 4.529049 42 H 3.392302 7.889501 4.569274 6.930106 6.067418 43 H 2.136292 7.998739 4.032686 6.554408 4.565049 44 H 2.767163 5.160382 2.733559 3.624522 2.602172 45 H 4.082679 4.580679 3.813261 2.537561 3.037224 46 H 4.264753 7.234288 6.100209 2.667374 3.062577 47 H 4.444963 8.479216 6.765094 3.926150 2.525908 48 H 3.092722 7.761581 5.618036 3.760652 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.331236 0.000000 38 H 4.731252 2.467731 0.000000 39 H 6.296044 4.959988 4.299969 0.000000 40 H 4.746536 4.296850 4.960479 2.483268 0.000000 41 H 8.201718 8.748988 10.023152 7.304698 5.428218 42 H 11.083598 12.179233 13.847589 11.549175 9.483472 43 H 9.693949 11.090357 13.060734 11.510712 9.209929 44 H 5.999401 7.018560 8.976593 8.268924 6.088095 45 H 4.752136 5.402966 7.237898 6.644709 4.580926 46 H 5.825404 6.874980 8.440112 6.318417 3.973190 47 H 5.437078 7.020143 8.906509 7.509222 5.107344 48 H 6.734152 8.116866 9.916973 8.030574 5.641660 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423706 5.905336 4.471900 0.000000 45 H 4.544726 7.154056 6.047142 1.775764 0.000000 46 H 3.528953 6.471885 6.104956 4.763977 4.384919 47 H 4.924661 6.946501 6.033036 4.946476 4.832028 48 H 3.565955 5.209411 4.607699 4.432801 4.734097 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344439 0.0740703 0.0661380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9266426795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8722957241 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000538 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003014 0.000004727 -0.000028887 2 9 0.000002115 0.000000772 -0.000004392 3 9 0.000007241 -0.000000216 -0.000003865 4 8 0.000001406 0.000003310 -0.000013292 5 7 0.000003635 0.000004200 0.000002667 6 7 -0.000000849 0.000002635 -0.000004759 7 7 0.000005697 0.000003952 0.000001078 8 7 -0.000005763 0.000011709 0.000003899 9 7 0.035482639 -0.020815325 0.031759941 10 6 -0.000003253 0.000001108 -0.000000958 11 6 -0.000004073 -0.000003428 0.000004201 12 6 -0.000005830 -0.000004740 0.000002073 13 6 -0.000001439 -0.000010762 0.000001480 14 6 0.000001214 -0.000006761 -0.000000914 15 6 -0.000002024 0.000004172 -0.000003529 16 6 -0.000023449 0.000008257 -0.000000162 17 6 0.000028763 -0.000006269 -0.000004964 18 6 -0.000042234 0.000007133 -0.000007407 19 6 -0.034526291 0.020258188 -0.030905526 20 6 0.000093248 -0.000048464 0.000083929 21 6 -0.000079633 0.000051386 -0.000152862 22 6 0.000460879 -0.000214185 -0.000206647 23 6 -0.001132690 0.000663871 -0.001017667 24 6 -0.000087190 -0.000008311 0.000546434 25 6 -0.000144072 0.000078676 -0.000052085 26 6 0.000004851 0.000003394 0.000003701 27 6 -0.000001130 0.000000645 -0.000001525 28 6 -0.000005948 0.000002372 0.000004223 29 6 0.000002118 -0.000000205 -0.000000522 30 6 -0.000000429 0.000000307 0.000000122 31 6 -0.000001756 0.000000062 0.000001258 32 1 -0.000001045 0.000001241 0.000001197 33 1 -0.000001059 0.000000260 0.000000975 34 1 -0.000004864 -0.000003929 0.000015258 35 1 0.000003097 0.000002487 0.000001461 36 1 0.000003224 -0.000001431 -0.000003840 37 1 -0.000013777 0.000006470 -0.000014388 38 1 -0.000011233 0.000002257 0.000018184 39 1 0.000014703 -0.000004068 -0.000013669 40 1 -0.000014781 0.000006547 -0.000006582 41 1 0.000000082 0.000000785 0.000001882 42 1 0.000000900 0.000000659 0.000000016 43 1 0.000000232 -0.000000116 -0.000000353 44 1 -0.000000065 -0.000000621 -0.000001115 45 1 -0.000002048 -0.000001387 -0.000001487 46 1 0.000000800 -0.000000482 0.000000966 47 1 0.000001125 0.000000713 0.000000242 48 1 0.000001969 -0.000001593 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482639 RMS 0.006045001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971162 RMS 0.003224548 Search for a local minimum. Step number 190 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53479 R5 2.64696 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46125 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89663 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86059 -0.00001 0.00000 -0.00001 -0.00001 1.86058 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91559 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24377 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10348 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07892 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D3 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10439 0.00000 0.00000 0.00000 0.00000 -3.10439 D5 1.19043 -0.00000 0.00000 -0.00000 -0.00000 1.19043 D6 -0.92764 0.00000 0.00000 0.00000 0.00000 -0.92764 D7 -3.03113 -0.00000 0.00000 -0.00000 -0.00000 -3.03114 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04814 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10623 0.00000 0.00000 0.00000 0.00000 0.10623 D14 -1.58773 0.00000 0.00000 0.00000 0.00000 -1.58773 D15 2.55527 0.00000 0.00000 0.00000 0.00000 2.55528 D16 0.50301 0.00000 0.00000 0.00000 0.00000 0.50302 D17 1.42463 0.00000 0.00000 0.00000 0.00000 1.42463 D18 -0.71555 0.00000 0.00000 0.00000 0.00000 -0.71555 D19 -2.76781 0.00000 0.00000 0.00000 0.00000 -2.76781 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88150 0.00000 0.00000 0.00000 0.00000 0.88151 D31 3.00795 -0.00000 0.00000 -0.00000 -0.00000 3.00795 D32 -1.16127 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15163 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99811 -0.00000 0.00000 -0.00000 -0.00000 0.99811 D55 3.09735 -0.00000 0.00000 -0.00000 -0.00000 3.09735 D56 -1.08689 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08382 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10012 -0.00000 0.00000 -0.00000 -0.00000 -1.10012 D62 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99883 D63 2.33633 0.00001 0.00000 0.00001 0.00001 2.33634 D64 -0.80277 0.00001 0.00000 0.00001 0.00001 -0.80276 D65 -1.81515 0.00001 0.00000 0.00001 0.00001 -1.81514 D66 1.32894 0.00001 0.00000 0.00001 0.00001 1.32894 D67 0.27378 0.00001 0.00000 0.00001 0.00001 0.27378 D68 -2.86532 0.00001 0.00000 0.00001 0.00001 -2.86532 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84687 0.00000 0.00000 0.00000 0.00000 2.84687 D74 -0.29418 0.00000 0.00000 0.00000 0.00000 -0.29418 D75 -0.30952 0.00000 0.00000 0.00000 0.00000 -0.30952 D76 2.83261 0.00000 0.00000 0.00000 0.00000 2.83262 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01362 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13190 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13779 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11080 0.00000 0.00000 0.00000 0.00000 -3.11080 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13863 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 -0.00000 0.00000 -0.00000 -0.00000 -0.00984 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.969965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998136 7.962503 6.676503 2 9 0 -2.063698 10.764324 2.812139 3 9 0 2.428715 9.543682 0.019571 4 8 0 1.047174 8.399680 4.456322 5 7 0 1.088467 11.116649 5.117339 6 7 0 2.051127 10.815369 6.012593 7 7 0 2.795004 12.356909 4.528867 8 7 0 -0.522751 7.365044 6.468769 9 7 0 3.816554 4.331445 11.958685 10 6 0 3.048159 11.587168 5.618488 11 6 0 1.553177 12.026110 4.237382 12 6 0 -0.156523 10.396695 5.118904 13 6 0 -0.093854 9.162119 4.175720 14 6 0 -1.386128 8.299154 4.349942 15 6 0 -1.353935 7.072984 3.430677 16 6 0 -1.511799 7.858359 5.779728 17 6 0 -2.203182 7.296073 8.044172 18 6 0 -0.885411 7.047549 7.757195 19 6 0 3.018730 4.799668 11.244360 20 6 0 0.115833 6.480820 8.667222 21 6 0 -0.086135 6.465308 10.054477 22 6 0 0.860517 5.913103 10.902556 23 6 0 2.039238 5.370029 10.371992 24 6 0 2.256367 5.391366 8.987898 25 6 0 1.301156 5.942637 8.147431 26 6 0 0.035739 9.647544 2.741041 27 6 0 1.180569 9.352697 2.001534 28 6 0 1.317777 9.841509 0.709752 29 6 0 0.344617 10.630123 0.110806 30 6 0 -0.802650 10.931923 0.838594 31 6 0 -0.936634 10.439971 2.127623 32 1 0 3.993420 11.599551 6.143042 33 1 0 0.957395 12.408754 3.420614 34 1 0 0.910663 8.008364 5.338712 35 1 0 -2.250714 8.920936 4.100056 36 1 0 -2.741498 7.100682 8.960777 37 1 0 -0.982110 6.909013 10.478278 38 1 0 0.703104 5.906116 11.976366 39 1 0 3.172150 4.973399 8.582202 40 1 0 1.461254 5.956736 7.074623 41 1 0 1.963338 8.752819 2.449071 42 1 0 0.489143 10.996791 -0.899724 43 1 0 -1.595802 11.543642 0.421413 44 1 0 -0.966610 11.065649 4.822962 45 1 0 -0.325031 10.071909 6.147423 46 1 0 -0.460636 6.479588 3.636584 47 1 0 -2.237261 6.447799 3.586642 48 1 0 -1.328249 7.382748 2.382634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863814 0.000000 3 F 8.733017 5.428644 0.000000 4 O 4.635176 4.239387 4.785620 0.000000 5 N 5.392583 3.920997 5.500703 2.796528 0.000000 6 N 5.837351 5.213185 6.138084 3.043921 1.348690 7 N 7.581794 5.393557 5.327491 4.326643 2.190163 8 N 2.554925 5.224994 7.419553 2.754102 4.300805 9 N 9.355534 12.634025 13.100990 8.972483 10.014263 10 C 7.128483 5.889291 5.992280 3.938865 2.076760 11 C 6.570895 4.087200 4.971815 3.668102 1.348110 12 C 4.052921 3.015565 5.780509 2.424040 1.438171 13 C 4.015949 2.882135 4.876733 1.400712 2.470772 14 C 2.850402 2.983455 5.903727 2.437699 3.827636 15 C 3.745668 3.809507 5.661134 2.928719 5.016112 16 C 1.739036 4.189966 7.179651 2.931344 4.220971 17 C 1.716566 6.278726 9.534172 4.965424 5.830789 18 C 2.543353 6.297330 8.779803 4.056958 5.236660 19 C 8.189721 11.511323 12.200397 7.932502 9.009470 20 C 3.981853 7.575009 9.461100 4.720286 5.919341 21 C 4.704472 8.651229 10.793526 6.030384 6.884040 22 C 6.078550 9.876245 11.579279 6.911717 7.784445 23 C 6.764074 10.153023 11.168872 6.719980 7.844679 24 C 6.289920 9.255898 9.884449 5.572009 7.008858 25 C 4.972665 7.939538 8.961084 4.441380 5.999758 26 C 5.247058 2.379052 3.625400 2.349969 2.985515 27 C 6.422581 3.629743 2.350005 2.636668 3.581654 28 C 7.599992 4.087296 1.341356 4.023541 4.594060 29 C 7.835724 3.621490 2.352051 4.934772 5.084820 30 C 6.907879 2.348022 3.611057 4.787698 4.681677 31 C 5.574939 1.357954 4.070970 3.677107 3.673871 32 H 7.899022 6.962844 6.646186 4.665251 3.118335 33 H 6.783522 3.493049 4.684071 4.141670 2.136724 34 H 4.131645 4.777626 5.740640 0.974872 3.121227 35 H 2.848738 2.256499 6.239810 3.357782 4.123851 36 H 2.454895 7.189398 10.613413 6.027566 6.750455 37 H 4.430316 8.648870 11.311931 6.527177 7.122581 38 H 6.783543 10.735010 12.616440 7.930152 8.622320 39 H 7.116098 9.707860 9.734415 5.768692 7.354354 40 H 4.905891 7.328504 7.973451 3.604850 5.531242 41 H 6.565973 4.516080 2.597020 2.234528 3.670523 42 H 8.875090 4.510982 2.592020 5.978596 6.048025 43 H 7.342836 2.557700 4.511990 5.757630 5.425803 44 H 4.146350 2.310370 6.075951 3.361122 2.076680 45 H 3.446013 3.824463 6.738896 2.745746 2.037285 46 H 4.228362 4.648492 5.551559 2.575308 5.108296 47 H 3.524273 4.388892 6.639264 3.918379 5.933099 48 H 4.643484 3.487179 4.936445 3.313150 5.221220 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328704 6.299955 0.000000 9 N 8.972960 10.984254 7.627022 0.000000 10 C 1.321009 1.357890 5.594703 9.666129 0.000000 11 C 2.205726 1.317773 5.569030 11.133251 2.082090 12 C 2.418199 3.591948 3.338737 9.967707 3.454967 13 C 3.272351 4.321677 2.944741 9.959982 4.223113 14 C 4.572796 5.829173 2.471317 10.035117 5.664198 15 C 5.680333 6.807318 3.163253 10.342965 6.674040 16 C 4.636009 6.352178 1.302441 8.888755 5.892642 17 C 5.883188 7.934185 2.304453 7.768504 7.202362 18 C 5.085602 7.221971 1.375634 6.865727 6.376141 19 C 8.030958 10.112359 6.475300 1.168766 8.815977 20 C 5.438817 7.670226 2.454147 5.398970 6.630844 21 C 6.310923 8.575797 3.722562 4.838424 7.465604 22 C 7.025773 9.267620 4.866213 3.514997 8.056187 23 C 6.975401 9.139463 5.077305 2.599058 7.890915 24 C 6.189860 8.288057 4.238504 3.518975 7.097029 25 C 5.372477 7.514551 2.857934 4.842398 6.427154 26 C 4.016050 4.260343 4.406548 11.292494 4.595271 27 C 4.357278 4.244891 5.177668 11.458893 4.643609 28 C 5.441170 4.805734 6.533505 12.772751 5.489740 29 C 6.146348 5.339049 7.199775 13.860012 6.209641 30 C 5.909982 5.347131 6.670820 13.731707 6.172962 31 C 4.915347 4.833813 5.335918 12.512260 5.420404 32 H 2.098681 2.148337 6.199431 9.310121 1.081124 33 H 3.233185 2.146560 6.076272 12.096130 3.142761 34 H 3.103877 4.807956 1.935346 8.110979 4.177919 35 H 5.074693 6.119563 3.319255 10.937696 6.123110 36 H 6.742399 8.827378 3.347064 7.724259 8.051061 37 H 6.663518 8.907393 4.061421 5.644699 7.857847 38 H 7.841206 10.072438 5.827934 3.489050 8.842863 39 H 6.479829 8.431369 4.882505 3.496855 7.248511 40 H 5.008210 7.015838 2.507323 5.660659 6.028297 41 H 4.118314 4.243428 4.925903 10.649681 4.388117 42 H 7.088924 6.052810 8.276968 14.860591 7.027389 43 H 6.715040 6.067269 7.428501 14.643019 6.969782 44 H 3.253398 3.987930 4.074330 10.915434 4.125920 45 H 2.493399 4.192322 2.733034 9.158407 3.735531 46 H 5.545571 6.777777 2.968022 9.600324 6.505917 47 H 6.584161 7.818508 3.476714 10.546029 7.647037 48 H 6.031556 6.808069 4.164809 11.290713 6.877561 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304384 1.554895 0.000000 14 C 4.747882 2.550080 1.563661 0.000000 15 C 5.799614 3.915477 2.550957 1.532833 0.000000 16 C 5.398431 2.952391 2.506632 1.501460 2.481890 17 C 7.139687 4.728622 4.785009 3.914216 4.696310 18 C 6.566724 4.325348 4.233785 3.664233 4.351888 19 C 10.171876 8.884264 8.870447 8.898437 9.238064 20 C 7.241525 5.291390 5.235162 4.919465 5.471041 21 C 8.212702 6.310360 6.467815 6.131452 6.771361 22 C 9.070456 7.388341 7.531085 7.326486 7.878966 23 C 9.064939 7.594976 7.571249 7.521834 7.911734 24 C 8.190343 6.770854 6.549746 6.575229 6.837020 25 C 7.236066 5.579914 5.299586 5.214939 5.529464 26 C 3.193623 2.500485 1.520111 2.535433 3.005852 27 C 3.504994 3.549048 2.527362 3.634956 3.696384 28 C 4.155968 4.682137 3.803578 4.789670 4.712346 29 C 4.520844 5.038519 4.344056 5.138012 5.153626 30 C 4.277723 4.361766 3.843307 4.427356 4.681262 31 C 3.628509 3.091635 2.556929 3.118308 3.634376 32 H 3.125425 4.440467 5.149489 6.561049 7.512719 33 H 1.080963 2.858913 3.495132 4.821261 5.814876 34 H 4.215215 2.625133 1.921654 2.517433 3.105469 35 H 4.912285 2.757091 2.171621 1.093877 2.160372 36 H 8.063159 5.683818 5.844341 4.953097 5.701589 37 H 8.459382 6.447357 6.751868 6.297002 7.059308 38 H 9.902970 8.241907 8.490392 8.261589 8.866893 39 H 8.440336 7.244766 6.901394 7.053408 7.171605 40 H 6.700425 5.114223 4.593091 4.584582 4.738106 41 H 3.752428 3.784725 2.716778 3.877891 3.845737 42 H 5.346169 6.082835 5.428263 6.192970 6.127444 43 H 4.970962 5.045140 4.692795 5.099412 5.394529 44 H 2.759477 1.091477 2.191814 2.837823 4.246157 45 H 3.315844 1.091664 2.183752 2.738526 4.175273 46 H 5.931299 4.199223 2.760646 2.162459 1.092017 47 H 6.775577 4.719224 3.508382 2.175907 1.093365 48 H 5.770920 4.236035 2.811592 2.171048 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227139 1.371364 0.000000 19 C 7.729391 6.613744 5.696982 0.000000 20 C 3.589487 2.535875 1.466908 4.230216 0.000000 21 C 4.716629 3.035357 2.501070 3.718919 1.401966 22 C 5.971203 4.412394 3.772072 2.452438 2.423545 23 C 6.315895 5.208313 4.266709 1.430295 2.799926 24 C 5.529691 4.940254 3.758769 2.454165 2.423145 25 C 4.145929 3.758037 2.480764 3.721210 1.401719 26 C 3.850932 6.218149 5.724534 10.232623 6.719686 27 C 4.874079 7.224469 6.535260 10.466076 7.335717 28 C 6.135474 8.524677 7.894726 11.802177 8.721252 29 C 6.577662 8.974713 8.533175 12.849168 9.512167 30 C 5.862124 8.191535 7.934876 12.668365 9.052256 31 C 4.509258 6.818635 6.572917 11.426846 7.716795 32 H 6.666030 7.780238 6.865072 8.556394 6.899897 33 H 5.689326 7.583274 7.137533 11.106678 7.960874 34 H 2.466844 4.186037 3.161979 7.043888 3.747549 35 H 2.120463 4.265968 4.329930 9.787388 5.693304 36 H 3.493610 1.080800 2.212802 6.609815 2.938494 37 H 4.822676 2.750583 2.726323 4.587258 2.160729 38 H 6.864063 5.083368 4.650554 2.668742 3.409634 39 H 6.173834 5.880347 4.631040 2.672229 3.408903 40 H 3.759251 4.020192 2.676307 4.599048 2.149696 41 H 4.895908 7.126510 6.260950 9.700431 6.873184 42 H 7.646477 10.046751 9.613957 13.866576 10.585831 43 H 6.503838 8.747411 8.633262 13.561389 9.826252 44 H 3.391068 5.110284 4.976087 9.817321 6.080351 45 H 2.538390 3.851023 3.471620 8.059531 4.409044 46 H 2.756631 4.809360 4.181202 8.532665 5.063560 47 H 2.706585 4.537654 4.425010 9.433050 5.599146 48 H 3.435134 5.729401 5.403182 10.202878 6.511136 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788953 2.426215 1.401184 0.000000 25 C 2.415489 2.790295 2.412740 1.386619 0.000000 26 C 7.976706 9.013136 8.974550 7.878418 6.675079 27 C 8.648205 9.547849 9.309325 8.103010 7.029588 28 C 10.034620 10.933193 10.671154 9.445233 8.397652 29 C 10.789247 11.788906 11.654710 10.483422 9.352799 30 C 10.266282 11.368289 11.397222 10.318261 9.096047 31 C 8.908216 10.036021 10.125697 9.096540 7.840396 32 H 7.635611 8.050077 7.778804 7.046427 6.577731 33 H 8.967812 9.908699 9.951668 9.051283 8.016960 34 H 5.060936 5.945502 5.793825 4.687874 3.508364 35 H 6.794899 8.062308 8.387479 7.527459 6.153641 36 H 2.941231 4.260911 5.276564 5.282155 4.283183 37 H 1.085934 2.137082 3.392390 3.874561 3.402945 38 H 2.151568 1.085309 2.155611 3.407130 3.875531 39 H 3.874249 3.407452 2.155030 1.085331 2.151526 40 H 3.395967 3.875030 3.398666 2.147666 1.084780 41 H 8.202149 8.985633 8.615202 7.358090 6.388029 42 H 11.868438 12.855956 12.693102 11.502562 10.394944 43 H 10.993839 12.148696 12.261363 11.228285 9.972712 44 H 7.021903 8.176098 8.500996 7.741560 6.514607 45 H 5.322567 6.427479 6.748661 6.053049 4.867793 46 H 6.428826 7.406800 7.269540 6.099417 4.872368 47 H 6.816198 7.962708 8.092651 7.105091 5.794513 48 H 7.825709 8.918499 8.900609 7.774612 6.497737 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409851 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.572000 5.487492 6.306379 7.116279 7.182282 33 H 2.989239 3.376844 3.750919 3.807080 3.456242 34 H 3.193790 3.607885 4.995341 5.875800 5.633267 35 H 2.757308 4.045234 5.007569 5.056796 4.096107 36 H 7.272185 8.299714 9.595273 10.015142 9.187350 37 H 8.270454 9.083169 10.455291 11.094654 10.446986 38 H 9.986735 10.564287 11.949967 12.776395 12.311620 39 H 8.111958 8.151677 9.439950 10.571567 10.548294 40 H 5.868057 6.111266 7.458125 8.460625 8.292515 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937643 4.861629 4.910541 3.989981 45 H 3.451619 4.469059 5.685083 6.099244 5.399204 46 H 3.329313 3.690759 4.799126 5.505133 5.269631 47 H 4.014964 4.757370 5.694915 6.019914 5.451353 48 H 2.667999 3.212492 3.980640 4.301759 3.906016 31 32 33 34 35 31 C 0.000000 32 H 6.463254 0.000000 33 H 3.022462 4.157388 0.000000 34 H 4.431287 4.800726 4.800491 0.000000 35 H 2.815096 7.094926 4.787324 3.515872 0.000000 36 H 7.816674 8.575464 8.517678 5.223172 5.213521 37 H 9.066597 8.096377 9.155296 5.586260 6.807269 38 H 10.965506 8.790282 10.749411 6.965700 8.935907 39 H 9.403568 7.108437 9.318349 4.984532 8.067226 40 H 7.093805 6.254684 7.431971 2.743304 5.604751 41 H 3.370407 5.086308 3.914291 3.164231 4.529045 42 H 3.392303 7.889476 4.569269 6.930112 6.067437 43 H 2.136292 7.998723 4.032671 6.554417 4.565075 44 H 2.767169 5.160384 2.733552 3.624519 2.602173 45 H 4.082685 4.580691 3.813259 2.537553 3.037219 46 H 4.264759 7.234291 6.100201 2.667368 3.062575 47 H 4.444975 8.479217 6.765085 3.926135 2.525903 48 H 3.092734 7.761589 5.618034 3.760654 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.331308 0.000000 38 H 4.731389 2.467795 0.000000 39 H 6.296022 4.959796 4.299593 0.000000 40 H 4.746506 4.296711 4.960286 2.483326 0.000000 41 H 8.201668 8.748911 10.023036 7.304830 5.428250 42 H 11.083600 12.179222 13.847543 11.549316 9.483531 43 H 9.693980 11.090399 13.060765 11.510861 9.210012 44 H 5.999392 7.018580 8.976631 8.269022 6.088144 45 H 4.752102 5.402960 7.237919 6.644790 4.580957 46 H 5.825386 6.874963 8.440090 6.318613 3.973304 47 H 5.437081 7.020169 8.906550 7.509407 5.107462 48 H 6.734152 8.116877 9.916982 8.030765 5.641773 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423701 5.905345 4.471912 0.000000 45 H 4.544715 7.154059 6.047151 1.775764 0.000000 46 H 3.528940 6.471885 6.104962 4.763974 4.384913 47 H 4.924654 6.946516 6.033056 4.946471 4.832018 48 H 3.565957 5.209423 4.607712 4.432803 4.734096 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342973 0.0740162 0.0660852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0403785634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9860125568 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245595 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001778 -0.000011030 0.000004218 2 9 -0.000000743 -0.000001115 0.000000571 3 9 -0.000000628 0.000001450 0.000001862 4 8 -0.000003171 -0.000007007 0.000000909 5 7 -0.000003419 0.000001688 0.000001649 6 7 0.000000300 -0.000002144 0.000000143 7 7 -0.000002821 -0.000000137 0.000000772 8 7 0.000002065 -0.000001109 -0.000000479 9 7 -0.009857103 0.005783999 -0.008823170 10 6 -0.000000379 0.000000636 0.000001371 11 6 -0.000000336 0.000002172 -0.000000002 12 6 0.000000436 -0.000000853 0.000000222 13 6 0.000003174 -0.000001369 -0.000000869 14 6 -0.000000358 -0.000003195 -0.000003499 15 6 -0.000003877 -0.000001463 -0.000000374 16 6 0.000008400 -0.000000216 0.000000357 17 6 -0.000006586 0.000006054 0.000002153 18 6 0.000011077 -0.000005799 0.000000468 19 6 0.009590697 -0.005627699 0.008587065 20 6 -0.000025694 0.000014757 -0.000023300 21 6 0.000018690 -0.000020829 0.000041389 22 6 -0.000128565 0.000059925 0.000057396 23 6 0.000314328 -0.000184508 0.000282994 24 6 0.000024269 0.000002544 -0.000151479 25 6 0.000043369 -0.000014963 0.000015192 26 6 0.000001602 0.000002867 0.000000467 27 6 0.000000183 -0.000001303 0.000000068 28 6 0.000002747 0.000000353 -0.000000658 29 6 0.000000210 0.000000395 0.000000271 30 6 0.000000627 -0.000000162 -0.000000201 31 6 0.000000868 -0.000000151 -0.000000561 32 1 -0.000001280 0.000001211 0.000001280 33 1 -0.000000899 0.000000902 0.000000742 34 1 0.000004206 0.000006803 -0.000001334 35 1 0.000002557 0.000003909 0.000001608 36 1 -0.000001422 -0.000000039 0.000000142 37 1 0.000002331 -0.000004057 0.000003531 38 1 0.000001864 -0.000001415 -0.000005224 39 1 -0.000003564 0.000002204 0.000004361 40 1 0.000004349 -0.000002470 0.000001945 41 1 0.000001103 0.000001170 0.000000213 42 1 0.000000891 0.000000602 0.000000331 43 1 0.000000413 -0.000000171 -0.000000202 44 1 -0.000000781 -0.000001008 -0.000001529 45 1 -0.000000859 0.000001604 0.000000735 46 1 0.000000957 -0.000000343 -0.000000251 47 1 0.000000855 -0.000000733 -0.000001672 48 1 0.000001691 0.000000043 0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857103 RMS 0.001679374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438210 RMS 0.000895819 Search for a local minimum. Step number 191 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313827 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53479 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86059 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15486 0.00000 0.00000 0.00001 0.00001 2.15487 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24377 0.00000 0.00000 0.00001 0.00001 2.24378 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07659 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08012 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07892 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10439 -0.00000 0.00000 -0.00000 -0.00000 -3.10440 D5 1.19043 -0.00000 0.00000 -0.00001 -0.00001 1.19042 D6 -0.92764 -0.00000 0.00000 -0.00002 -0.00002 -0.92766 D7 -3.03114 -0.00000 0.00000 -0.00001 -0.00001 -3.03115 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10623 0.00000 0.00000 0.00000 0.00000 0.10624 D14 -1.58773 0.00000 0.00000 0.00001 0.00001 -1.58772 D15 2.55528 0.00000 0.00000 0.00001 0.00001 2.55528 D16 0.50302 0.00000 0.00000 0.00001 0.00001 0.50302 D17 1.42463 0.00000 0.00000 0.00000 0.00000 1.42463 D18 -0.71555 0.00000 0.00000 0.00000 0.00000 -0.71555 D19 -2.76781 0.00000 0.00000 0.00000 0.00000 -2.76781 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13220 0.00000 0.00000 0.00000 0.00000 3.13221 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 -0.00000 0.00000 -0.00000 -0.00000 0.88150 D31 3.00795 0.00000 0.00000 0.00000 0.00000 3.00795 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16127 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95381 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 0.00000 0.00000 0.00000 0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99811 0.00000 0.00000 0.00000 0.00000 0.99811 D55 3.09735 0.00000 0.00000 0.00001 0.00001 3.09736 D56 -1.08689 0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10012 0.00000 0.00000 0.00000 0.00000 -1.10011 D62 0.99883 0.00000 0.00000 0.00000 0.00000 0.99883 D63 2.33634 0.00001 0.00000 0.00002 0.00002 2.33636 D64 -0.80276 0.00000 0.00000 0.00001 0.00001 -0.80275 D65 -1.81514 0.00001 0.00000 0.00002 0.00002 -1.81512 D66 1.32894 0.00000 0.00000 0.00002 0.00002 1.32896 D67 0.27378 0.00001 0.00000 0.00002 0.00002 0.27380 D68 -2.86532 0.00000 0.00000 0.00001 0.00001 -2.86530 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84687 0.00001 0.00000 0.00003 0.00003 2.84690 D74 -0.29418 0.00001 0.00000 0.00003 0.00003 -0.29416 D75 -0.30952 0.00001 0.00000 0.00003 0.00003 -0.30949 D76 2.83262 0.00001 0.00000 0.00003 0.00003 2.83264 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12851 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03705 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13779 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11080 -0.00000 0.00000 -0.00000 -0.00000 -3.11080 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00984 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033031 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997593 7.962022 6.677110 2 9 0 -2.063618 10.763946 2.812744 3 9 0 2.428603 9.543613 0.019736 4 8 0 1.047551 8.399495 4.456614 5 7 0 1.088729 11.116458 5.117648 6 7 0 2.051486 10.815219 6.012816 7 7 0 2.795140 12.356821 4.529042 8 7 0 -0.522173 7.364745 6.469204 9 7 0 3.799074 4.342283 11.942183 10 6 0 3.048438 11.587081 5.618632 11 6 0 1.553308 12.025958 4.237660 12 6 0 -0.156213 10.396430 5.119317 13 6 0 -0.093551 9.161865 4.176119 14 6 0 -1.385761 8.298818 4.350445 15 6 0 -1.353574 7.072657 3.431168 16 6 0 -1.511295 7.857996 5.780236 17 6 0 -2.202523 7.295639 8.044717 18 6 0 -0.884746 7.047214 7.757643 19 6 0 3.019246 4.799866 11.244078 20 6 0 0.116571 6.480556 8.667583 21 6 0 -0.085385 6.465008 10.054914 22 6 0 0.861252 5.912911 10.902954 23 6 0 2.040149 5.369886 10.372210 24 6 0 2.257262 5.391273 8.987910 25 6 0 1.301955 5.942478 8.147631 26 6 0 0.035882 9.647305 2.741431 27 6 0 1.180662 9.352534 2.001815 28 6 0 1.317715 9.841364 0.710023 29 6 0 0.344446 10.629921 0.111176 30 6 0 -0.802770 10.931643 0.839076 31 6 0 -0.936599 10.439673 2.128113 32 1 0 3.993746 11.599512 6.143101 33 1 0 0.957433 12.408579 3.420950 34 1 0 0.911153 8.008176 5.339010 35 1 0 -2.250404 8.920555 4.100638 36 1 0 -2.740772 7.100200 8.961355 37 1 0 -0.981386 6.908629 10.478738 38 1 0 0.703881 5.905884 11.976760 39 1 0 3.173046 4.973406 8.582140 40 1 0 1.461958 5.956642 7.074812 41 1 0 1.963512 8.752703 2.449272 42 1 0 0.488853 10.996605 -0.899365 43 1 0 -1.596001 11.543314 0.421975 44 1 0 -0.966368 11.065335 4.823451 45 1 0 -0.324610 10.071629 6.147850 46 1 0 -0.460224 6.479311 3.636997 47 1 0 -2.236851 6.447418 3.587198 48 1 0 -1.327991 7.382434 2.383128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863785 0.000000 3 F 8.733021 5.428642 0.000000 4 O 4.635210 4.239375 4.785623 0.000000 5 N 5.392626 3.920987 5.500710 2.796524 0.000000 6 N 5.837398 5.213172 6.138094 3.043908 1.348692 7 N 7.581835 5.393557 5.327506 4.326632 2.190159 8 N 2.554931 5.224970 7.419581 2.754135 4.300821 9 N 9.328355 12.607758 13.079632 8.947939 9.990480 10 C 7.128529 5.889285 5.992294 3.938850 2.076760 11 C 6.570935 4.087201 4.971826 3.668100 1.348110 12 C 4.052962 3.015550 5.780510 2.424040 1.438167 13 C 4.015973 2.882120 4.876731 1.400714 2.470769 14 C 2.850404 2.983432 5.903721 2.437707 3.827636 15 C 3.745652 3.809491 5.661126 2.928726 5.016113 16 C 1.739047 4.189942 7.179656 2.931363 4.220986 17 C 1.716552 6.278693 9.534203 4.965477 5.830843 18 C 2.543334 6.297290 8.779835 4.056998 5.236690 19 C 8.188942 11.510566 12.199912 7.931871 9.008850 20 C 3.981801 7.574945 9.461135 4.720309 5.919351 21 C 4.704420 8.651202 10.793644 6.030485 6.884121 22 C 6.078429 9.876178 11.579422 6.911809 7.784498 23 C 6.764006 10.152946 11.168913 6.719975 7.844661 24 C 6.289837 9.255716 9.884302 5.571844 7.008719 25 C 4.972636 7.939436 8.961037 4.441313 5.999694 26 C 5.247067 2.379049 3.625395 2.349968 2.985516 27 C 6.422595 3.629744 2.350001 2.636672 3.581661 28 C 7.599995 4.087298 1.341352 4.023545 4.594067 29 C 7.835713 3.621492 2.352049 4.934773 5.084824 30 C 6.907861 2.348026 3.611055 4.787697 4.681677 31 C 5.574928 1.357956 4.070966 3.677103 3.673869 32 H 7.899071 6.962837 6.646201 4.665234 3.118335 33 H 6.783559 3.493062 4.684082 4.141675 2.136726 34 H 4.131699 4.777609 5.740636 0.974864 3.121210 35 H 2.848734 2.256468 6.239797 3.357786 4.123847 36 H 2.454887 7.189366 10.613446 6.027624 6.750517 37 H 4.430249 8.648824 11.312024 6.527270 7.122674 38 H 6.783428 10.734943 12.616582 7.930246 8.622390 39 H 7.116021 9.707674 9.734257 5.768517 7.354194 40 H 4.905844 7.328374 7.973384 3.604750 5.531138 41 H 6.566000 4.516080 2.597016 2.234538 3.670533 42 H 8.875076 4.510986 2.592019 5.978598 6.048030 43 H 7.342808 2.557706 4.511988 5.757627 5.425802 44 H 4.146381 2.310354 6.075948 3.361122 2.076678 45 H 3.446070 3.824445 6.738899 2.745749 2.037280 46 H 4.228352 4.648480 5.551562 2.575318 5.108299 47 H 3.524246 4.388872 6.639252 3.918390 5.933102 48 H 4.643466 3.487168 4.936427 3.313149 5.221214 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328716 6.299970 0.000000 9 N 8.950440 10.963365 7.600129 0.000000 10 C 1.321009 1.357891 5.594717 9.645613 0.000000 11 C 2.205730 1.317771 5.569049 11.110445 2.082092 12 C 2.418193 3.591942 3.338748 9.942258 3.454961 13 C 3.272342 4.321671 2.944757 9.934418 4.223105 14 C 4.572791 5.829170 2.471319 10.008555 5.664194 15 C 5.680327 6.807316 3.163259 10.317079 6.674034 16 C 4.636019 6.352189 1.302435 8.861707 5.892653 17 C 5.883253 7.934241 2.304473 7.741559 7.202428 18 C 5.085641 7.222006 1.375631 6.838509 6.376182 19 C 8.030389 10.111850 6.474540 1.142307 8.815485 20 C 5.438841 7.670251 2.454110 5.371783 6.630878 21 C 6.311031 8.575906 3.722583 4.812149 7.465727 22 C 7.025862 9.267721 4.866192 3.489652 8.056305 23 C 6.975393 9.139469 5.077245 2.571887 7.890923 24 C 6.189727 8.287924 4.238364 3.493608 7.096903 25 C 5.372415 7.514492 2.857867 4.816104 6.427097 26 C 4.016047 4.260344 4.406562 11.267595 4.595270 27 C 4.357282 4.244898 5.177694 11.435455 4.643614 28 C 5.441178 4.805748 6.533528 12.749842 5.489751 29 C 6.146354 5.339066 7.199786 13.836242 6.209653 30 C 5.909984 5.347143 6.670820 13.706773 6.172970 31 C 4.915343 4.833818 5.335916 12.486822 5.420405 32 H 2.098681 2.148339 6.199445 9.291643 1.081124 33 H 3.233189 2.146558 6.076294 12.072757 3.142764 34 H 3.103847 4.807928 1.935398 8.085837 4.177887 35 H 5.074686 6.119557 3.319251 10.910848 6.123103 36 H 6.742476 8.827445 3.347085 7.698119 8.051139 37 H 6.663650 8.907516 4.061439 5.619663 7.857992 38 H 7.841316 10.072560 5.827920 3.467891 8.843005 39 H 6.479669 8.431207 4.882381 3.475647 7.248352 40 H 5.008108 7.015740 2.507247 5.635563 6.028202 41 H 4.118319 4.243432 4.925942 10.627157 4.388121 42 H 7.088932 6.052830 8.276979 14.837215 7.027405 43 H 6.715041 6.067282 7.428494 14.617691 6.969790 44 H 3.253396 3.987927 4.074332 10.889684 4.125918 45 H 2.493389 4.192312 2.733042 9.132605 3.735521 46 H 5.545566 6.777778 2.968034 9.575209 6.505913 47 H 6.584158 7.818507 3.476718 10.519970 7.647035 48 H 6.031543 6.808060 4.164814 11.265206 6.877548 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304385 1.554896 0.000000 14 C 4.747886 2.550084 1.563664 0.000000 15 C 5.799619 3.915481 2.550960 1.532833 0.000000 16 C 5.398448 2.952407 2.506644 1.501461 2.481886 17 C 7.139739 4.728663 4.785041 3.914219 4.696304 18 C 6.566756 4.325364 4.233799 3.664223 4.351878 19 C 10.171296 8.883567 8.869757 8.897692 9.237353 20 C 7.241540 5.291377 5.235152 4.919427 5.471011 21 C 8.212790 6.310405 6.467869 6.131460 6.771378 22 C 9.070525 7.388344 7.531113 7.326458 7.878963 23 C 9.064933 7.594935 7.571217 7.521779 7.911691 24 C 8.190205 6.770707 6.549582 6.575068 6.836854 25 C 7.236005 5.579841 5.299509 5.214861 5.529391 26 C 3.193630 2.500486 1.520109 2.535431 3.005850 27 C 3.505005 3.549053 2.527365 3.634956 3.696382 28 C 4.155981 4.682140 3.803578 4.789666 4.712340 29 C 4.520856 5.038517 4.344052 5.138002 5.153615 30 C 4.277733 4.361760 3.843301 4.427342 4.681250 31 C 3.628516 3.091630 2.556922 3.118295 3.634365 32 H 3.125427 4.440461 5.149480 6.561043 7.512711 33 H 1.080963 2.858916 3.495139 4.821271 5.814888 34 H 4.215199 2.625127 1.921652 2.517449 3.105487 35 H 4.912284 2.757091 2.171622 1.093877 2.160375 36 H 8.063219 5.683865 5.844375 4.953103 5.701583 37 H 8.459479 6.447407 6.751913 6.296993 7.059297 38 H 9.903054 8.241922 8.490424 8.261562 8.866883 39 H 8.440174 7.244605 6.901222 7.053249 7.171447 40 H 6.700325 5.114113 4.592982 4.584481 4.738022 41 H 3.752438 3.784734 2.716785 3.877899 3.845742 42 H 5.346182 6.082833 5.428260 6.192959 6.127431 43 H 4.970971 5.045132 4.692787 5.099395 5.394514 44 H 2.759478 1.091477 2.191814 2.837824 4.246159 45 H 3.315841 1.091665 2.183754 2.738533 4.175280 46 H 5.931307 4.199229 2.760652 2.162461 1.092016 47 H 6.775582 4.719231 3.508387 2.175910 1.093365 48 H 5.770917 4.236032 2.811589 2.171045 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227122 1.371373 0.000000 19 C 7.728617 6.612992 5.696222 0.000000 20 C 3.589437 2.535847 1.466876 4.229488 0.000000 21 C 4.716620 3.035311 2.501078 3.718272 1.402040 22 C 5.971145 4.412275 3.772019 2.451973 2.423562 23 C 6.315827 5.208264 4.266661 1.429583 2.799910 24 C 5.529549 4.940233 3.758711 2.453706 2.423160 25 C 4.145859 3.758058 2.480765 3.720569 1.401790 26 C 3.850937 6.218169 5.724545 10.231965 6.719678 27 C 4.874089 7.224502 6.535287 10.465496 7.335735 28 C 6.135479 8.524701 7.894749 11.801619 8.721269 29 C 6.577658 8.974718 8.533181 12.848564 9.512164 30 C 5.862114 8.191526 7.934865 12.667698 9.052231 31 C 4.509250 6.818630 6.572905 11.426151 7.716763 32 H 6.666040 7.780310 6.865118 8.555981 6.899942 33 H 5.689346 7.583317 7.137560 11.106075 7.960883 34 H 2.466879 4.186112 3.162038 7.043233 3.747583 35 H 2.120463 4.265959 4.329909 9.786624 5.693255 36 H 3.493620 1.080802 2.212817 6.609097 2.938480 37 H 4.822657 2.750529 2.726335 4.586685 2.160796 38 H 6.864011 5.083263 4.650517 2.668523 3.409667 39 H 6.173700 5.880334 4.630999 2.672019 3.408936 40 H 3.759163 4.020205 2.676308 4.598484 2.149761 41 H 4.895928 7.126562 6.260996 9.699902 6.873226 42 H 7.646472 10.046754 9.613962 13.865990 10.585830 43 H 6.503823 8.747389 8.633240 13.560697 9.826213 44 H 3.391078 5.110308 4.976087 9.816602 6.080321 45 H 2.538412 3.851076 3.471639 8.058809 4.409025 46 H 2.756628 4.809365 4.181203 8.531994 5.063546 47 H 2.706581 4.537635 4.424993 9.432327 5.599108 48 H 3.435128 5.729392 5.403171 10.202184 6.511107 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789158 2.426591 1.401386 0.000000 25 C 2.415674 2.790501 2.412788 1.386545 0.000000 26 C 7.976763 9.013178 8.974529 7.878250 6.675004 27 C 8.648300 9.547948 9.309335 8.102850 7.029527 28 C 10.034712 10.933295 10.671171 9.445076 8.397593 29 C 10.789309 11.788967 11.654707 10.483258 9.352730 30 C 10.266311 11.368301 11.397192 10.318091 9.095967 31 C 8.908237 10.036018 10.125655 9.096367 7.840311 32 H 7.635753 8.050227 7.778827 7.046315 6.577683 33 H 8.967886 9.908750 9.951657 9.051142 8.016899 34 H 5.061048 5.945594 5.793816 4.687713 3.508302 35 H 6.794882 8.062247 8.387414 7.527304 6.153564 36 H 2.941159 4.260755 5.276524 5.282185 4.283235 37 H 1.085930 2.136990 3.392455 3.874762 3.403110 38 H 2.151523 1.085299 2.155803 3.407498 3.875727 39 H 3.874444 3.407820 2.155227 1.085321 2.151483 40 H 3.396132 3.875233 3.398738 2.147579 1.084778 41 H 8.202275 8.985774 8.615235 7.357940 6.387982 42 H 11.868502 12.856024 12.693104 11.502401 10.394877 43 H 10.993847 12.148681 12.261320 11.228111 9.972626 44 H 7.021919 8.176064 8.500942 7.741414 6.514532 45 H 5.322602 6.427458 6.748607 6.052911 4.867723 46 H 6.428870 7.406837 7.269511 6.099248 4.872298 47 H 6.816191 7.962677 8.092601 7.104941 5.794451 48 H 7.825729 8.918504 8.900570 7.774439 6.497660 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729631 2.396937 1.386204 32 H 5.571997 5.487495 6.306390 7.116292 7.182290 33 H 2.989253 3.376860 3.750936 3.807096 3.456259 34 H 3.193784 3.607882 4.995337 5.875794 5.633259 35 H 2.757302 4.045229 5.007557 5.056777 4.096084 36 H 7.272207 8.299750 9.595299 10.015147 9.187340 37 H 8.270495 9.083246 10.455362 11.094692 10.446991 38 H 9.986778 10.564386 11.950069 12.776455 12.311631 39 H 8.111782 8.151506 9.439783 10.571394 10.548116 40 H 5.867952 6.111179 7.458043 8.460531 8.292408 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937646 4.861628 4.910536 3.989973 45 H 3.451622 4.469065 5.685086 6.099242 5.399198 46 H 3.329316 3.690764 4.799129 5.505132 5.269627 47 H 4.014961 4.757366 5.694905 6.019897 5.451334 48 H 2.667990 3.212481 3.980625 4.301742 3.906001 31 32 33 34 35 31 C 0.000000 32 H 6.463254 0.000000 33 H 3.022479 4.157389 0.000000 34 H 4.431278 4.800691 4.800484 0.000000 35 H 2.815077 7.094919 4.787328 3.515885 0.000000 36 H 7.816668 8.575552 8.517728 5.223251 5.213513 37 H 9.066599 8.096547 9.155372 5.586368 6.807232 38 H 10.965503 8.790460 10.749475 6.965796 8.935845 39 H 9.403389 7.108288 9.318188 4.984363 8.067072 40 H 7.093692 6.254600 7.431873 2.743206 5.604651 41 H 3.370408 5.086309 3.914304 3.164232 4.529047 42 H 3.392302 7.889493 4.569284 6.930107 6.067416 43 H 2.136292 7.998732 4.032686 6.554408 4.565049 44 H 2.767162 5.160383 2.733555 3.624516 2.602171 45 H 4.082679 4.580681 3.813260 2.537552 3.037224 46 H 4.264754 7.234284 6.100217 2.667387 3.062577 47 H 4.444961 8.479213 6.765096 3.926161 2.525908 48 H 3.092722 7.761574 5.618040 3.760660 2.483244 36 37 38 39 40 36 H 0.000000 37 H 2.331220 0.000000 38 H 4.731246 2.467730 0.000000 39 H 6.296054 4.959988 4.299969 0.000000 40 H 4.746547 4.296850 4.960479 2.483267 0.000000 41 H 8.201723 8.749020 10.023177 7.304665 5.428179 42 H 11.083602 12.179260 13.847609 11.549146 9.483441 43 H 9.693955 11.090380 13.060747 11.510682 9.209900 44 H 5.999421 7.018597 8.976608 8.268863 6.088032 45 H 4.752161 5.403010 7.237915 6.644640 4.580851 46 H 5.825392 6.874980 8.440119 6.318452 3.973228 47 H 5.437060 7.020131 8.906509 7.509270 5.107396 48 H 6.734142 8.116867 9.916979 8.030598 5.641684 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423708 5.905338 4.471901 0.000000 45 H 4.544727 7.154057 6.047143 1.775764 0.000000 46 H 3.528951 6.471883 6.104956 4.763977 4.384920 47 H 4.924658 6.946496 6.033033 4.946475 4.832030 48 H 3.565950 5.209406 4.607697 4.432800 4.734097 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344438 0.0740705 0.0661379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9269158913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8725689414 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002992 0.000004802 -0.000028864 2 9 0.000002119 0.000000779 -0.000004389 3 9 0.000007241 -0.000000214 -0.000003864 4 8 0.000001437 0.000003378 -0.000013258 5 7 0.000003683 0.000004116 0.000002615 6 7 -0.000000865 0.000002662 -0.000004733 7 7 0.000005695 0.000003957 0.000001083 8 7 -0.000005762 0.000011702 0.000003897 9 7 0.035482812 -0.020814904 0.031760045 10 6 -0.000003255 0.000001113 -0.000000955 11 6 -0.000004084 -0.000003406 0.000004218 12 6 -0.000005821 -0.000004690 0.000002077 13 6 -0.000001450 -0.000010706 0.000001493 14 6 0.000001220 -0.000006708 -0.000000876 15 6 -0.000001982 0.000004179 -0.000003533 16 6 -0.000023465 0.000008208 -0.000000179 17 6 0.000028742 -0.000006341 -0.000004987 18 6 -0.000042230 0.000007172 -0.000007393 19 6 -0.034526460 0.020257774 -0.030905626 20 6 0.000093246 -0.000048482 0.000083925 21 6 -0.000079602 0.000051451 -0.000152854 22 6 0.000460888 -0.000214175 -0.000206645 23 6 -0.001132697 0.000663862 -0.001017672 24 6 -0.000087198 -0.000008325 0.000546433 25 6 -0.000144110 0.000078595 -0.000052093 26 6 0.000004782 0.000003266 0.000003650 27 6 -0.000001087 0.000000728 -0.000001492 28 6 -0.000005949 0.000002371 0.000004222 29 6 0.000002123 -0.000000197 -0.000000519 30 6 -0.000000428 0.000000310 0.000000124 31 6 -0.000001765 0.000000047 0.000001252 32 1 -0.000001044 0.000001239 0.000001196 33 1 -0.000001052 0.000000244 0.000000963 34 1 -0.000004891 -0.000003989 0.000015229 35 1 0.000003069 0.000002444 0.000001457 36 1 0.000003225 -0.000001440 -0.000003842 37 1 -0.000013771 0.000006484 -0.000014390 38 1 -0.000011231 0.000002261 0.000018185 39 1 0.000014703 -0.000004069 -0.000013668 40 1 -0.000014776 0.000006560 -0.000006582 41 1 0.000000076 0.000000773 0.000001877 42 1 0.000000899 0.000000657 0.000000015 43 1 0.000000230 -0.000000119 -0.000000354 44 1 -0.000000056 -0.000000606 -0.000001110 45 1 -0.000002061 -0.000001401 -0.000001493 46 1 0.000000805 -0.000000476 0.000000958 47 1 0.000001131 0.000000707 0.000000250 48 1 0.000001958 -0.000001593 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482812 RMS 0.006045003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971175 RMS 0.003224548 Search for a local minimum. Step number 192 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86059 -0.00001 0.00000 -0.00001 -0.00001 1.86058 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89469 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24378 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08012 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10440 0.00000 0.00000 0.00000 0.00000 -3.10440 D5 1.19042 -0.00000 0.00000 -0.00000 -0.00000 1.19042 D6 -0.92766 0.00000 0.00000 0.00000 0.00000 -0.92766 D7 -3.03115 -0.00000 0.00000 -0.00000 -0.00000 -3.03115 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10624 0.00000 0.00000 0.00000 0.00000 0.10624 D14 -1.58772 0.00000 0.00000 0.00000 0.00000 -1.58772 D15 2.55528 0.00000 0.00000 0.00000 0.00000 2.55528 D16 0.50302 0.00000 0.00000 0.00000 0.00000 0.50302 D17 1.42463 0.00000 0.00000 0.00000 0.00000 1.42464 D18 -0.71555 0.00000 0.00000 0.00000 0.00000 -0.71555 D19 -2.76781 0.00000 0.00000 0.00000 0.00000 -2.76781 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88150 0.00000 0.00000 0.00000 0.00000 0.88151 D31 3.00795 -0.00000 0.00000 -0.00000 -0.00000 3.00795 D32 -1.16127 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02711 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99811 -0.00000 0.00000 -0.00000 -0.00000 0.99811 D55 3.09736 -0.00000 0.00000 -0.00000 -0.00000 3.09735 D56 -1.08688 -0.00000 0.00000 -0.00000 -0.00000 -1.08689 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 -0.00000 0.00000 -0.00000 -0.00000 -1.10011 D62 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99883 D63 2.33636 0.00001 0.00000 0.00001 0.00001 2.33637 D64 -0.80275 0.00001 0.00000 0.00001 0.00001 -0.80274 D65 -1.81512 0.00001 0.00000 0.00001 0.00001 -1.81512 D66 1.32896 0.00001 0.00000 0.00001 0.00001 1.32896 D67 0.27380 0.00001 0.00000 0.00001 0.00001 0.27381 D68 -2.86530 0.00001 0.00000 0.00001 0.00001 -2.86530 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09575 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84690 0.00000 0.00000 0.00000 0.00000 2.84690 D74 -0.29416 0.00000 0.00000 0.00000 0.00000 -0.29416 D75 -0.30949 0.00000 0.00000 0.00000 0.00000 -0.30949 D76 2.83264 0.00000 0.00000 0.00000 0.00000 2.83265 D77 3.12851 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03705 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D87 -3.11080 0.00000 0.00000 0.00000 0.00000 -3.11080 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.969765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998149 7.962474 6.676493 2 9 0 -2.063689 10.764343 2.812152 3 9 0 2.428699 9.543667 0.019559 4 8 0 1.047169 8.399666 4.456314 5 7 0 1.088484 11.116634 5.117339 6 7 0 2.051150 10.815338 6.012582 7 7 0 2.795026 12.356885 4.528861 8 7 0 -0.522754 7.365053 6.468772 9 7 0 3.816566 4.331491 11.958696 10 6 0 3.048185 11.587133 5.618474 11 6 0 1.553194 12.026098 4.237385 12 6 0 -0.156510 10.396688 5.118908 13 6 0 -0.093854 9.162115 4.175720 14 6 0 -1.386133 8.299159 4.349943 15 6 0 -1.353955 7.072994 3.430672 16 6 0 -1.511805 7.858358 5.779728 17 6 0 -2.203195 7.296046 8.044162 18 6 0 -0.885418 7.047543 7.757194 19 6 0 3.018739 4.799705 11.244369 20 6 0 0.115829 6.480823 8.667223 21 6 0 -0.086162 6.465268 10.054475 22 6 0 0.860494 5.913075 10.902555 23 6 0 2.039242 5.370054 10.371999 24 6 0 2.256394 5.391433 8.987909 25 6 0 1.301179 5.942692 8.147440 26 6 0 0.035737 9.647544 2.741042 27 6 0 1.180561 9.352689 2.001528 28 6 0 1.317767 9.841502 0.709747 29 6 0 0.344611 10.630127 0.110807 30 6 0 -0.802649 10.931936 0.838602 31 6 0 -0.936632 10.439981 2.127630 32 1 0 3.993451 11.599504 6.143019 33 1 0 0.957407 12.408754 3.420626 34 1 0 0.910662 8.008359 5.338708 35 1 0 -2.250716 8.920950 4.100063 36 1 0 -2.741516 7.100643 8.960763 37 1 0 -0.982160 6.908930 10.478273 38 1 0 0.703062 5.906054 11.976362 39 1 0 3.172198 4.973507 8.582218 40 1 0 1.461295 5.956823 7.074635 41 1 0 1.963326 8.752803 2.449060 42 1 0 0.489136 10.996796 -0.899722 43 1 0 -1.595798 11.543663 0.421426 44 1 0 -0.966594 11.065649 4.822972 45 1 0 -0.325016 10.071901 6.147426 46 1 0 -0.460661 6.479589 3.636576 47 1 0 -2.237286 6.447815 3.586637 48 1 0 -1.328268 7.382761 2.382631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863827 0.000000 3 F 8.733019 5.428644 0.000000 4 O 4.635184 4.239387 4.785620 0.000000 5 N 5.392612 3.920994 5.500705 2.796530 0.000000 6 N 5.837383 5.213181 6.138079 3.043916 1.348690 7 N 7.581824 5.393552 5.327494 4.326644 2.190163 8 N 2.554925 5.224990 7.419553 2.754100 4.300793 9 N 9.355536 12.634012 13.100990 8.972477 10.014228 10 C 7.128514 5.889286 5.992276 3.938861 2.076760 11 C 6.570922 4.087195 4.971824 3.668106 1.348110 12 C 4.052948 3.015564 5.780511 2.424040 1.438171 13 C 4.015960 2.882135 4.876733 1.400712 2.470772 14 C 2.850401 2.983456 5.903725 2.437699 3.827636 15 C 3.745651 3.809508 5.661130 2.928719 5.016112 16 C 1.739037 4.189968 7.179650 2.931345 4.220974 17 C 1.716566 6.278732 9.534175 4.965431 5.830810 18 C 2.543353 6.297330 8.779806 4.056962 5.236662 19 C 8.189722 11.511311 12.200397 7.932497 9.009438 20 C 3.981853 7.575005 9.461103 4.720287 5.919331 21 C 4.704472 8.651237 10.793544 6.030401 6.884062 22 C 6.078550 9.876248 11.579295 6.911730 7.784455 23 C 6.764075 10.153013 11.168873 6.719976 7.844652 24 C 6.289922 9.255877 9.884434 5.571988 7.008798 25 C 4.972668 7.939518 8.961069 4.441357 5.999702 26 C 5.247066 2.379052 3.625400 2.349969 2.985513 27 C 6.422586 3.629743 2.350005 2.636668 3.581656 28 C 7.599996 4.087296 1.341356 4.023541 4.594062 29 C 7.835729 3.621490 2.352051 4.934772 5.084820 30 C 6.907886 2.348022 3.611057 4.787698 4.681676 31 C 5.574948 1.357954 4.070970 3.677108 3.673869 32 H 7.899055 6.962839 6.646178 4.665246 3.118335 33 H 6.783546 3.493044 4.684088 4.141678 2.136724 34 H 4.131655 4.777625 5.740640 0.974872 3.121218 35 H 2.848740 2.256500 6.239808 3.357781 4.123849 36 H 2.454894 7.189406 10.613416 6.027574 6.750481 37 H 4.430316 8.648891 11.311962 6.527209 7.122636 38 H 6.783542 10.735019 12.616465 7.930173 8.622349 39 H 7.116101 9.707829 9.734386 5.768656 7.354267 40 H 4.905894 7.328473 7.973419 3.604801 5.531153 41 H 6.565976 4.516080 2.597020 2.234528 3.670526 42 H 8.875094 4.510982 2.592020 5.978596 6.048025 43 H 7.342844 2.557700 4.511990 5.757630 5.425801 44 H 4.146378 2.310368 6.075954 3.361122 2.076679 45 H 3.446046 3.824463 6.738897 2.745746 2.037285 46 H 4.228344 4.648494 5.551557 2.575309 5.108297 47 H 3.524246 4.388892 6.639259 3.918380 5.933099 48 H 4.643470 3.487180 4.936438 3.313149 5.221219 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328691 6.299945 0.000000 9 N 8.972917 10.984213 7.627022 0.000000 10 C 1.321009 1.357890 5.594691 9.666083 0.000000 11 C 2.205726 1.317773 5.569021 11.133215 2.082090 12 C 2.418199 3.591948 3.338724 9.967680 3.454966 13 C 3.272347 4.321677 2.944737 9.959972 4.223110 14 C 4.572794 5.829172 2.471318 10.035118 5.664196 15 C 5.680330 6.807317 3.163264 10.342984 6.674037 16 C 4.636011 6.352181 1.302441 8.888755 5.892645 17 C 5.883213 7.934208 2.304452 7.768506 7.202388 18 C 5.085606 7.221974 1.375634 6.865728 6.376146 19 C 8.030920 10.112323 6.475301 1.168766 8.815937 20 C 5.438806 7.670218 2.454147 5.398970 6.630836 21 C 6.310952 8.575827 3.722565 4.838424 7.465637 22 C 7.025788 9.267636 4.866216 3.514997 8.056205 23 C 6.975369 9.139435 5.077305 2.599058 7.890883 24 C 6.189786 8.287989 4.238501 3.518975 7.096952 25 C 5.372407 7.514490 2.857930 4.842398 6.427084 26 C 4.016044 4.260341 4.406546 11.292486 4.595265 27 C 4.357272 4.244892 5.177667 11.458889 4.643604 28 C 5.441165 4.805734 6.533505 12.772747 5.489734 29 C 6.146343 5.339048 7.199774 13.860005 6.209635 30 C 5.909978 5.347126 6.670817 13.731697 6.172956 31 C 4.915342 4.833808 5.335915 12.512250 5.420398 32 H 2.098681 2.148337 6.199420 9.310070 1.081124 33 H 3.233185 2.146560 6.076265 12.096099 3.142761 34 H 3.103861 4.807948 1.935347 8.110972 4.177906 35 H 5.074691 6.119561 3.319254 10.937694 6.123108 36 H 6.742431 8.827408 3.347064 7.724263 8.051094 37 H 6.663587 8.907460 4.061428 5.644698 7.857920 38 H 7.841243 10.072478 5.827938 3.489050 8.842907 39 H 6.479719 8.431264 4.882501 3.496856 7.248393 40 H 5.008100 7.015739 2.507316 5.660659 6.028185 41 H 4.118307 4.243431 4.925903 10.649679 4.388113 42 H 7.088919 6.052809 8.276967 14.860585 7.027383 43 H 6.715036 6.067264 7.428498 14.643008 6.969776 44 H 3.253399 3.987929 4.074317 10.915405 4.125920 45 H 2.493401 4.192323 2.733018 9.158377 3.735533 46 H 5.545568 6.777779 2.968036 9.600348 6.505915 47 H 6.584159 7.818507 3.476729 10.546057 7.647035 48 H 6.031550 6.808066 4.164818 11.290730 6.877555 11 12 13 14 15 11 C 0.000000 12 C 2.520942 0.000000 13 C 3.304386 1.554895 0.000000 14 C 4.747882 2.550080 1.563660 0.000000 15 C 5.799616 3.915477 2.550957 1.532833 0.000000 16 C 5.398435 2.952393 2.506633 1.501461 2.481889 17 C 7.139707 4.728638 4.785017 3.914216 4.696302 18 C 6.566726 4.325348 4.233786 3.664235 4.351891 19 C 10.171844 8.884239 8.870438 8.898438 9.238082 20 C 7.241516 5.291380 5.235160 4.919466 5.471051 21 C 8.212725 6.310375 6.467829 6.131457 6.771365 22 C 9.070468 7.388347 7.531093 7.326491 7.878974 23 C 9.064913 7.594955 7.571242 7.521836 7.911751 24 C 8.190284 6.770809 6.549723 6.575227 6.837042 25 C 7.236012 5.579869 5.299562 5.214937 5.529485 26 C 3.193624 2.500485 1.520111 2.535433 3.005852 27 C 3.505000 3.549049 2.527362 3.634954 3.696381 28 C 4.155974 4.682139 3.803578 4.789669 4.712343 29 C 4.520846 5.038521 4.344056 5.138011 5.153623 30 C 4.277723 4.361766 3.843307 4.427356 4.681261 31 C 3.628507 3.091635 2.556929 3.118308 3.634375 32 H 3.125425 4.440467 5.149485 6.561046 7.512714 33 H 1.080963 2.858913 3.495136 4.821263 5.814880 34 H 4.215210 2.625126 1.921653 2.517437 3.105479 35 H 4.912283 2.757090 2.171621 1.093877 2.160372 36 H 8.063184 5.683839 5.844349 4.953096 5.701578 37 H 8.459439 6.447398 6.751896 6.297012 7.059307 38 H 9.903001 8.241926 8.490408 8.261596 8.866898 39 H 8.440248 7.244701 6.901359 7.053403 7.171633 40 H 6.700339 5.114153 4.593049 4.584576 4.738136 41 H 3.752436 3.784726 2.716777 3.877889 3.845735 42 H 5.346172 6.082836 5.428263 6.192969 6.127440 43 H 4.970959 5.045140 4.692795 5.099412 5.394528 44 H 2.759475 1.091477 2.191814 2.837822 4.246156 45 H 3.315844 1.091664 2.183752 2.738527 4.175274 46 H 5.931303 4.199224 2.760647 2.162459 1.092017 47 H 6.775578 4.719225 3.508382 2.175907 1.093365 48 H 5.770920 4.236034 2.811592 2.171048 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227140 1.371365 0.000000 19 C 7.729391 6.613746 5.696983 0.000000 20 C 3.589488 2.535875 1.466909 4.230216 0.000000 21 C 4.716632 3.035354 2.501071 3.718919 1.401966 22 C 5.971205 4.412393 3.772072 2.452438 2.423546 23 C 6.315896 5.208315 4.266710 1.430295 2.799926 24 C 5.529690 4.940258 3.758769 2.454165 2.423145 25 C 4.145927 3.758041 2.480765 3.721211 1.401719 26 C 3.850933 6.218155 5.724536 10.232616 6.719685 27 C 4.874079 7.224473 6.535262 10.466072 7.335718 28 C 6.135474 8.524680 7.894729 11.802174 8.721253 29 C 6.577662 8.974717 8.533177 12.849163 9.512167 30 C 5.862124 8.191540 7.934876 12.668356 9.052254 31 C 4.509259 6.818641 6.572917 11.426837 7.716792 32 H 6.666033 7.780266 6.865077 8.556349 6.899888 33 H 5.689330 7.583290 7.137535 11.106650 7.960867 34 H 2.466849 4.186046 3.161984 7.043883 3.747551 35 H 2.120463 4.265969 4.329930 9.787386 5.693303 36 H 3.493609 1.080800 2.212803 6.609819 2.938496 37 H 4.822682 2.750578 2.726324 4.587257 2.160730 38 H 6.864066 5.083365 4.650554 2.668742 3.409634 39 H 6.173831 5.880352 4.631041 2.672229 3.408903 40 H 3.759248 4.020198 2.676307 4.599048 2.149697 41 H 4.895907 7.126515 6.260953 9.700430 6.873186 42 H 7.646477 10.046754 9.613958 13.866571 10.585831 43 H 6.503839 8.747416 8.633262 13.561380 9.826249 44 H 3.391069 5.110299 4.976085 9.817295 6.080340 45 H 2.538393 3.851044 3.471619 8.059502 4.409031 46 H 2.756630 4.809350 4.181206 8.532688 5.063572 47 H 2.706584 4.537641 4.425015 9.433076 5.599160 48 H 3.435134 5.729394 5.403185 10.202895 6.511145 21 22 23 24 25 21 C 0.000000 22 C 1.385755 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788952 2.426215 1.401184 0.000000 25 C 2.415488 2.790295 2.412740 1.386619 0.000000 26 C 7.976719 9.013146 8.974545 7.878398 6.675059 27 C 8.648221 9.547862 9.309322 8.102992 7.029570 28 C 10.034636 10.933206 10.671152 9.445216 8.397635 29 C 10.789260 11.788916 11.654707 10.483404 9.352782 30 C 10.266294 11.368296 11.397216 10.318242 9.096029 31 C 8.908227 10.036028 10.125690 9.096520 7.840377 32 H 7.635648 8.050099 7.778769 7.046341 6.577656 33 H 8.967832 9.908709 9.951645 9.051232 8.016913 34 H 5.060953 5.945513 5.793821 4.687853 3.508340 35 H 6.794901 8.062310 8.387477 7.527454 6.153635 36 H 2.941226 4.260909 5.276568 5.282162 4.283191 37 H 1.085934 2.137082 3.392389 3.874560 3.402945 38 H 2.151568 1.085309 2.155611 3.407129 3.875530 39 H 3.874249 3.407452 2.155030 1.085331 2.151526 40 H 3.395967 3.875029 3.398666 2.147665 1.084780 41 H 8.202167 8.985648 8.615202 7.358073 6.388011 42 H 11.868452 12.855967 12.693098 11.502545 10.394927 43 H 10.993849 12.148702 12.261356 11.228265 9.972694 44 H 7.021915 8.176100 8.500973 7.741516 6.514565 45 H 5.322582 6.427482 6.748636 6.052999 4.867743 46 H 6.428832 7.406811 7.269560 6.099446 4.872395 47 H 6.816198 7.962716 8.092675 7.105128 5.794549 48 H 7.825715 8.918507 8.900624 7.774631 6.497754 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571992 5.487484 6.306370 7.116270 7.182274 33 H 2.989246 3.376858 3.750934 3.807090 3.456246 34 H 3.193790 3.607886 4.995341 5.875800 5.633267 35 H 2.757307 4.045232 5.007567 5.056794 4.096106 36 H 7.272192 8.299719 9.595278 10.015146 9.187356 37 H 8.270481 9.083199 10.455321 11.094682 10.447011 38 H 9.986752 10.564308 11.949989 12.776414 12.311635 39 H 8.111926 8.151645 9.439920 10.571536 10.548263 40 H 5.868021 6.111229 7.458092 8.460594 8.292484 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937645 4.861631 4.910543 3.989982 45 H 3.451619 4.469060 5.685084 6.099245 5.399204 46 H 3.329315 3.690758 4.799124 5.505132 5.269631 47 H 4.014964 4.757367 5.694911 6.019910 5.451350 48 H 2.667997 3.212488 3.980634 4.301754 3.906013 31 32 33 34 35 31 C 0.000000 32 H 6.463247 0.000000 33 H 3.022464 4.157388 0.000000 34 H 4.431287 4.800712 4.800490 0.000000 35 H 2.815096 7.094923 4.787323 3.515874 0.000000 36 H 7.816680 8.575501 8.517699 5.223182 5.213521 37 H 9.066621 8.096457 9.155346 5.586290 6.807276 38 H 10.965519 8.790332 10.749438 6.965718 8.935910 39 H 9.403537 7.108304 9.318273 4.984498 8.067218 40 H 7.093773 6.254565 7.431897 2.743253 5.604744 41 H 3.370407 5.086300 3.914306 3.164232 4.529043 42 H 3.392303 7.889467 4.569279 6.930112 6.067436 43 H 2.136292 7.998715 4.032671 6.554417 4.565075 44 H 2.767169 5.160385 2.733548 3.624513 2.602171 45 H 4.082685 4.580694 3.813258 2.537544 3.037219 46 H 4.264760 7.234287 6.100209 2.667381 3.062575 47 H 4.444974 8.479214 6.765088 3.926146 2.525902 48 H 3.092733 7.761581 5.618038 3.760661 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.331292 0.000000 38 H 4.731384 2.467794 0.000000 39 H 6.296031 4.959796 4.299592 0.000000 40 H 4.746517 4.296712 4.960285 2.483325 0.000000 41 H 8.201673 8.748943 10.023060 7.304797 5.428211 42 H 11.083604 12.179250 13.847562 11.549286 9.483501 43 H 9.693986 11.090422 13.060778 11.510831 9.209983 44 H 5.999411 7.018616 8.976645 8.268961 6.088081 45 H 4.752126 5.403004 7.237936 6.644722 4.580883 46 H 5.825374 6.874963 8.440097 6.318648 3.973342 47 H 5.437063 7.020157 8.906550 7.509456 5.107514 48 H 6.734143 8.116879 9.916988 8.030789 5.641796 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423702 5.905347 4.471912 0.000000 45 H 4.544716 7.154060 6.047152 1.775764 0.000000 46 H 3.528939 6.471883 6.104963 4.763974 4.384915 47 H 4.924651 6.946512 6.033053 4.946470 4.832019 48 H 3.565953 5.209419 4.607710 4.432801 4.734096 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342972 0.0740165 0.0660852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0406507007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9862846996 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245595 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001756 -0.000010956 0.000004241 2 9 -0.000000739 -0.000001108 0.000000574 3 9 -0.000000627 0.000001452 0.000001863 4 8 -0.000003139 -0.000006939 0.000000942 5 7 -0.000003372 0.000001605 0.000001597 6 7 0.000000284 -0.000002118 0.000000169 7 7 -0.000002823 -0.000000132 0.000000776 8 7 0.000002066 -0.000001115 -0.000000481 9 7 -0.009857139 0.005783875 -0.008823189 10 6 -0.000000381 0.000000640 0.000001374 11 6 -0.000000346 0.000002194 0.000000015 12 6 0.000000445 -0.000000803 0.000000227 13 6 0.000003163 -0.000001313 -0.000000856 14 6 -0.000000352 -0.000003141 -0.000003460 15 6 -0.000003835 -0.000001457 -0.000000378 16 6 0.000008384 -0.000000266 0.000000341 17 6 -0.000006608 0.000005982 0.000002130 18 6 0.000011083 -0.000005760 0.000000483 19 6 0.009590731 -0.005627581 0.008587082 20 6 -0.000025697 0.000014739 -0.000023305 21 6 0.000018720 -0.000020765 0.000041397 22 6 -0.000128571 0.000059908 0.000057394 23 6 0.000314330 -0.000184501 0.000282995 24 6 0.000024273 0.000002551 -0.000151478 25 6 0.000043333 -0.000015040 0.000015184 26 6 0.000001533 0.000002741 0.000000417 27 6 0.000000225 -0.000001221 0.000000100 28 6 0.000002747 0.000000352 -0.000000659 29 6 0.000000214 0.000000403 0.000000275 30 6 0.000000628 -0.000000158 -0.000000200 31 6 0.000000859 -0.000000166 -0.000000567 32 1 -0.000001279 0.000001210 0.000001279 33 1 -0.000000892 0.000000887 0.000000730 34 1 0.000004178 0.000006743 -0.000001364 35 1 0.000002529 0.000003867 0.000001603 36 1 -0.000001421 -0.000000048 0.000000141 37 1 0.000002337 -0.000004042 0.000003530 38 1 0.000001867 -0.000001410 -0.000005223 39 1 -0.000003565 0.000002201 0.000004361 40 1 0.000004354 -0.000002457 0.000001945 41 1 0.000001097 0.000001158 0.000000208 42 1 0.000000890 0.000000600 0.000000330 43 1 0.000000412 -0.000000174 -0.000000204 44 1 -0.000000771 -0.000000994 -0.000001525 45 1 -0.000000872 0.000001590 0.000000729 46 1 0.000000963 -0.000000336 -0.000000260 47 1 0.000000860 -0.000000739 -0.000001664 48 1 0.000001680 0.000000043 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857139 RMS 0.001679372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438197 RMS 0.000895818 Search for a local minimum. Step number 193 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313826 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77199 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64824 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89469 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15486 0.00000 0.00000 0.00001 0.00001 2.15487 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08912 A50 2.07659 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10440 -0.00000 0.00000 -0.00000 -0.00000 -3.10440 D5 1.19042 -0.00000 0.00000 -0.00001 -0.00001 1.19040 D6 -0.92766 -0.00000 0.00000 -0.00001 -0.00001 -0.92767 D7 -3.03115 -0.00000 0.00000 -0.00001 -0.00001 -3.03116 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10624 0.00000 0.00000 0.00000 0.00000 0.10624 D14 -1.58772 0.00000 0.00000 0.00001 0.00001 -1.58771 D15 2.55528 0.00000 0.00000 0.00001 0.00001 2.55529 D16 0.50302 0.00000 0.00000 0.00001 0.00001 0.50303 D17 1.42464 0.00000 0.00000 0.00000 0.00000 1.42464 D18 -0.71555 0.00000 0.00000 0.00000 0.00000 -0.71554 D19 -2.76781 0.00000 0.00000 0.00000 0.00000 -2.76780 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D27 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 -0.00000 0.00000 -0.00000 -0.00000 0.88150 D31 3.00795 0.00000 0.00000 0.00000 0.00000 3.00795 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16127 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02711 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99811 0.00000 0.00000 0.00000 0.00000 0.99811 D55 3.09735 0.00000 0.00000 0.00001 0.00001 3.09736 D56 -1.08689 0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97840 D59 3.07735 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 0.00000 0.00000 0.00000 0.00000 -1.10011 D62 0.99883 0.00000 0.00000 0.00000 0.00000 0.99883 D63 2.33637 0.00001 0.00000 0.00002 0.00002 2.33639 D64 -0.80274 0.00000 0.00000 0.00001 0.00001 -0.80272 D65 -1.81512 0.00001 0.00000 0.00002 0.00002 -1.81509 D66 1.32896 0.00000 0.00000 0.00002 0.00002 1.32898 D67 0.27381 0.00001 0.00000 0.00002 0.00002 0.27383 D68 -2.86530 0.00000 0.00000 0.00001 0.00001 -2.86528 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01432 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09575 0.00000 0.00000 0.00000 0.00000 3.09576 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84690 0.00001 0.00000 0.00003 0.00003 2.84692 D74 -0.29416 0.00001 0.00000 0.00003 0.00003 -0.29413 D75 -0.30949 0.00001 0.00000 0.00003 0.00003 -0.30946 D76 2.83265 0.00001 0.00000 0.00003 0.00003 2.83267 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13733 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 -0.00000 0.00000 -0.00000 -0.00000 -3.11080 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D97 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12441 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033031 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997607 7.961993 6.677100 2 9 0 -2.063610 10.763964 2.812757 3 9 0 2.428587 9.543598 0.019725 4 8 0 1.047546 8.399482 4.456606 5 7 0 1.088746 11.116443 5.117648 6 7 0 2.051509 10.815190 6.012804 7 7 0 2.795162 12.356797 4.529036 8 7 0 -0.522176 7.364754 6.469207 9 7 0 3.799087 4.342329 11.942195 10 6 0 3.048464 11.587046 5.618618 11 6 0 1.553325 12.025946 4.237663 12 6 0 -0.156200 10.396424 5.119321 13 6 0 -0.093551 9.161861 4.176118 14 6 0 -1.385767 8.298824 4.350446 15 6 0 -1.353593 7.072666 3.431164 16 6 0 -1.511301 7.857995 5.780236 17 6 0 -2.202536 7.295611 8.044707 18 6 0 -0.884753 7.047207 7.757642 19 6 0 3.019254 4.799902 11.244087 20 6 0 0.116566 6.480559 8.667584 21 6 0 -0.085413 6.464969 10.054911 22 6 0 0.861228 5.912883 10.902954 23 6 0 2.040153 5.369911 10.372217 24 6 0 2.257289 5.391339 8.987921 25 6 0 1.301978 5.942533 8.147639 26 6 0 0.035880 9.647305 2.741432 27 6 0 1.180654 9.352526 2.001809 28 6 0 1.317705 9.841357 0.710018 29 6 0 0.344441 10.629925 0.111177 30 6 0 -0.802770 10.931656 0.839084 31 6 0 -0.936597 10.439683 2.128120 32 1 0 3.993776 11.599466 6.143079 33 1 0 0.957446 12.408579 3.420962 34 1 0 0.911152 8.008171 5.339007 35 1 0 -2.250406 8.920568 4.100645 36 1 0 -2.740789 7.100161 8.961340 37 1 0 -0.981436 6.908547 10.478732 38 1 0 0.703839 5.905823 11.976756 39 1 0 3.173093 4.973513 8.582156 40 1 0 1.461998 5.956728 7.074823 41 1 0 1.963500 8.752687 2.449261 42 1 0 0.488845 10.996610 -0.899363 43 1 0 -1.595997 11.543335 0.421988 44 1 0 -0.966352 11.065336 4.823461 45 1 0 -0.324595 10.071621 6.147853 46 1 0 -0.460248 6.479311 3.636988 47 1 0 -2.236876 6.447434 3.587193 48 1 0 -1.328010 7.382447 2.383125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863798 0.000000 3 F 8.733023 5.428642 0.000000 4 O 4.635218 4.239376 4.785623 0.000000 5 N 5.392655 3.920984 5.500712 2.796526 0.000000 6 N 5.837430 5.213169 6.138089 3.043902 1.348692 7 N 7.581864 5.393552 5.327509 4.326634 2.190159 8 N 2.554930 5.224966 7.419581 2.754133 4.300809 9 N 9.328356 12.607745 13.079631 8.947933 9.990446 10 C 7.128560 5.889280 5.992289 3.938847 2.076760 11 C 6.570962 4.087197 4.971834 3.668105 1.348110 12 C 4.052989 3.015549 5.780512 2.424041 1.438167 13 C 4.015984 2.882120 4.876731 1.400714 2.470769 14 C 2.850403 2.983433 5.903719 2.437706 3.827636 15 C 3.745635 3.809492 5.661122 2.928727 5.016113 16 C 1.739047 4.189943 7.179656 2.931365 4.220989 17 C 1.716552 6.278700 9.534206 4.965484 5.830864 18 C 2.543335 6.297290 8.779837 4.057002 5.236692 19 C 8.188944 11.510554 12.199911 7.931866 9.008818 20 C 3.981802 7.574940 9.461137 4.720310 5.919341 21 C 4.704420 8.651209 10.793661 6.030502 6.884144 22 C 6.078429 9.876181 11.579437 6.911822 7.784508 23 C 6.764008 10.152936 11.168914 6.719972 7.844635 24 C 6.289839 9.255696 9.884287 5.571823 7.008660 25 C 4.972638 7.939417 8.961022 4.441290 5.999638 26 C 5.247075 2.379049 3.625395 2.349968 2.985515 27 C 6.422599 3.629744 2.350001 2.636672 3.581662 28 C 7.599999 4.087298 1.341352 4.023545 4.594069 29 C 7.835718 3.621492 2.352049 4.934773 5.084825 30 C 6.907868 2.348026 3.611055 4.787697 4.681676 31 C 5.574937 1.357956 4.070966 3.677103 3.673867 32 H 7.899103 6.962832 6.646192 4.665229 3.118335 33 H 6.783583 3.493057 4.684099 4.141683 2.136726 34 H 4.131709 4.777609 5.740637 0.974864 3.121201 35 H 2.848736 2.256469 6.239795 3.357786 4.123845 36 H 2.454886 7.189374 10.613450 6.027632 6.750543 37 H 4.430248 8.648845 11.312055 6.527301 7.122729 38 H 6.783428 10.734952 12.616607 7.930267 8.622418 39 H 7.116023 9.707643 9.734228 5.768481 7.354108 40 H 4.905848 7.328344 7.973352 3.604702 5.531050 41 H 6.566003 4.516080 2.597016 2.234538 3.670535 42 H 8.875080 4.510986 2.592019 5.978598 6.048030 43 H 7.342816 2.557706 4.511988 5.757627 5.425800 44 H 4.146409 2.310352 6.075951 3.361123 2.076677 45 H 3.446103 3.824445 6.738900 2.745749 2.037280 46 H 4.228334 4.648481 5.551560 2.575320 5.108301 47 H 3.524219 4.388872 6.639247 3.918391 5.933102 48 H 4.643452 3.487169 4.936421 3.313148 5.221212 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328703 6.299960 0.000000 9 N 8.950398 10.963325 7.600129 0.000000 10 C 1.321009 1.357891 5.594705 9.645568 0.000000 11 C 2.205730 1.317771 5.569040 11.110410 2.082092 12 C 2.418193 3.591942 3.338735 9.942231 3.454961 13 C 3.272338 4.321671 2.944753 9.934408 4.223102 14 C 4.572789 5.829169 2.471320 10.008556 5.664192 15 C 5.680323 6.807315 3.163270 10.317098 6.674031 16 C 4.636022 6.352192 1.302435 8.861708 5.892656 17 C 5.883278 7.934264 2.304472 7.741561 7.202453 18 C 5.085645 7.222009 1.375632 6.838509 6.376187 19 C 8.030350 10.111814 6.474540 1.142307 8.815445 20 C 5.438830 7.670243 2.454110 5.371784 6.630869 21 C 6.311060 8.575935 3.722587 4.812149 7.465759 22 C 7.025876 9.267738 4.866194 3.489652 8.056323 23 C 6.975361 9.139441 5.077245 2.571887 7.890891 24 C 6.189654 8.287856 4.238362 3.493608 7.096826 25 C 5.372345 7.514431 2.857863 4.816104 6.427028 26 C 4.016042 4.260342 4.406560 11.267587 4.595264 27 C 4.357276 4.244898 5.177693 11.435451 4.643609 28 C 5.441173 4.805748 6.533527 12.749838 5.489746 29 C 6.146349 5.339064 7.199785 13.836235 6.209648 30 C 5.909979 5.347139 6.670818 13.706764 6.172964 31 C 4.915338 4.833813 5.335913 12.486812 5.420399 32 H 2.098681 2.148339 6.199433 9.291592 1.081124 33 H 3.233189 2.146558 6.076286 12.072726 3.142764 34 H 3.103832 4.807921 1.935398 8.085830 4.177874 35 H 5.074684 6.119554 3.319250 10.910845 6.123101 36 H 6.742508 8.827474 3.347085 7.698123 8.051172 37 H 6.663717 8.907582 4.061445 5.619662 7.858064 38 H 7.841353 10.072599 5.827924 3.467891 8.843048 39 H 6.479560 8.431103 4.882377 3.475647 7.248235 40 H 5.007999 7.015643 2.507241 5.635563 6.028091 41 H 4.118313 4.243435 4.925942 10.627155 4.388116 42 H 7.088927 6.052828 8.276978 14.837209 7.027399 43 H 6.715037 6.067277 7.428491 14.617680 6.969784 44 H 3.253398 3.987926 4.074319 10.889656 4.125919 45 H 2.493392 4.192313 2.733027 9.132575 3.735523 46 H 5.545563 6.777780 2.968048 9.575233 6.505911 47 H 6.584157 7.818507 3.476733 10.519998 7.647033 48 H 6.031538 6.808058 4.164823 11.265223 6.877543 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304387 1.554896 0.000000 14 C 4.747886 2.550084 1.563664 0.000000 15 C 5.799620 3.915481 2.550960 1.532833 0.000000 16 C 5.398451 2.952410 2.506645 1.501461 2.481885 17 C 7.139758 4.728680 4.785048 3.914219 4.696296 18 C 6.566758 4.325364 4.233801 3.664224 4.351881 19 C 10.171265 8.883542 8.869748 8.897693 9.237371 20 C 7.241532 5.291367 5.235150 4.919428 5.471020 21 C 8.212813 6.310420 6.467882 6.131465 6.771382 22 C 9.070537 7.388349 7.531121 7.326463 7.878971 23 C 9.064908 7.594914 7.571210 7.521780 7.911707 24 C 8.190147 6.770662 6.549559 6.575066 6.836876 25 C 7.235952 5.579797 5.299486 5.214859 5.529412 26 C 3.193631 2.500486 1.520109 2.535431 3.005850 27 C 3.505011 3.549054 2.527365 3.634955 3.696379 28 C 4.155986 4.682141 3.803578 4.789664 4.712336 29 C 4.520859 5.038518 4.344052 5.138000 5.153612 30 C 4.277733 4.361761 3.843301 4.427342 4.681248 31 C 3.628514 3.091629 2.556922 3.118295 3.634365 32 H 3.125427 4.440461 5.149475 6.561040 7.512707 33 H 1.080963 2.858916 3.495144 4.821273 5.814892 34 H 4.215194 2.625120 1.921651 2.517453 3.105497 35 H 4.912282 2.757090 2.171621 1.093877 2.160375 36 H 8.063243 5.683885 5.844384 4.953102 5.701572 37 H 8.459535 6.447448 6.751941 6.297003 7.059296 38 H 9.903085 8.241940 8.490440 8.261568 8.866888 39 H 8.440087 7.244541 6.901188 7.053245 7.171475 40 H 6.700240 5.114044 4.592940 4.584475 4.738051 41 H 3.752446 3.784735 2.716785 3.877897 3.845739 42 H 5.346185 6.082834 5.428260 6.192957 6.127428 43 H 4.970968 5.045132 4.692787 5.099395 5.394513 44 H 2.759476 1.091477 2.191814 2.837823 4.246158 45 H 3.315840 1.091665 2.183754 2.738534 4.175281 46 H 5.931311 4.199230 2.760653 2.162460 1.092017 47 H 6.775583 4.719231 3.508388 2.175910 1.093365 48 H 5.770918 4.236032 2.811588 2.171045 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227122 1.371373 0.000000 19 C 7.728618 6.612994 5.696223 0.000000 20 C 3.589438 2.535848 1.466877 4.229488 0.000000 21 C 4.716623 3.035309 2.501079 3.718272 1.402040 22 C 5.971147 4.412274 3.772020 2.451974 2.423562 23 C 6.315828 5.208266 4.266662 1.429583 2.799910 24 C 5.529548 4.940237 3.758712 2.453706 2.423161 25 C 4.145857 3.758062 2.480765 3.720569 1.401790 26 C 3.850938 6.218175 5.724546 10.231958 6.719677 27 C 4.874089 7.224506 6.535289 10.465493 7.335737 28 C 6.135479 8.524704 7.894751 11.801616 8.721270 29 C 6.577658 8.974722 8.533182 12.848559 9.512164 30 C 5.862114 8.191531 7.934866 12.667689 9.052229 31 C 4.509251 6.818635 6.572905 11.426142 7.716761 32 H 6.666043 7.780337 6.865124 8.555936 6.899934 33 H 5.689349 7.583333 7.137562 11.106048 7.960875 34 H 2.466883 4.186121 3.162044 7.043227 3.747584 35 H 2.120463 4.265959 4.329909 9.786622 5.693253 36 H 3.493620 1.080802 2.212818 6.609101 2.938482 37 H 4.822663 2.750524 2.726336 4.586685 2.160796 38 H 6.864014 5.083261 4.650518 2.668523 3.409667 39 H 6.173697 5.880339 4.630999 2.672019 3.408936 40 H 3.759160 4.020211 2.676309 4.598484 2.149761 41 H 4.895927 7.126566 6.260999 9.699901 6.873228 42 H 7.646472 10.046757 9.613963 13.865985 10.585830 43 H 6.503823 8.747393 8.633240 13.560688 9.826211 44 H 3.391079 5.110323 4.976086 9.816576 6.080310 45 H 2.538415 3.851097 3.471638 8.058780 4.409012 46 H 2.756627 4.809356 4.181208 8.532016 5.063557 47 H 2.706580 4.537622 4.424997 9.432353 5.599121 48 H 3.435128 5.729385 5.403174 10.202200 6.511116 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789157 2.426591 1.401386 0.000000 25 C 2.415673 2.790501 2.412788 1.386545 0.000000 26 C 7.976776 9.013187 8.974524 7.878231 6.674984 27 C 8.648316 9.547960 9.309333 8.102833 7.029509 28 C 10.034728 10.933308 10.671169 9.445059 8.397576 29 C 10.789322 11.788977 11.654703 10.483241 9.352713 30 C 10.266322 11.368309 11.397185 10.318072 9.095949 31 C 8.908248 10.036025 10.125648 9.096347 7.840292 32 H 7.635789 8.050248 7.778792 7.046229 6.577608 33 H 8.967906 9.908760 9.951635 9.051092 8.016853 34 H 5.061064 5.945605 5.793812 4.687692 3.508278 35 H 6.794884 8.062248 8.387412 7.527299 6.153558 36 H 2.941154 4.260753 5.276528 5.282192 4.283243 37 H 1.085930 2.136989 3.392455 3.874762 3.403110 38 H 2.151523 1.085299 2.155803 3.407497 3.875726 39 H 3.874443 3.407820 2.155227 1.085321 2.151483 40 H 3.396132 3.875233 3.398738 2.147578 1.084778 41 H 8.202293 8.985789 8.615235 7.357923 6.387964 42 H 11.868516 12.856035 12.693101 11.502384 10.394861 43 H 10.993856 12.148686 12.261313 11.228092 9.972608 44 H 7.021930 8.176066 8.500919 7.741371 6.514490 45 H 5.322617 6.427461 6.748582 6.052862 4.867673 46 H 6.428876 7.406848 7.269531 6.099276 4.872324 47 H 6.816192 7.962684 8.092624 7.104977 5.794486 48 H 7.825735 8.918512 8.900585 7.774458 6.497677 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571990 5.487487 6.306382 7.116284 7.182282 33 H 2.989260 3.376873 3.750950 3.807106 3.456263 34 H 3.193784 3.607882 4.995338 5.875794 5.633259 35 H 2.757301 4.045228 5.007556 5.056775 4.096084 36 H 7.272214 8.299755 9.595303 10.015151 9.187345 37 H 8.270523 9.083275 10.455391 11.094719 10.447016 38 H 9.986795 10.564407 11.950090 12.776473 12.311646 39 H 8.111750 8.151474 9.439752 10.571364 10.548086 40 H 5.867917 6.111143 7.458010 8.460500 8.292377 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937648 4.861630 4.910537 3.989974 45 H 3.451622 4.469066 5.685088 6.099243 5.399199 46 H 3.329317 3.690763 4.799128 5.505131 5.269627 47 H 4.014960 4.757363 5.694900 6.019893 5.451331 48 H 2.667989 3.212477 3.980620 4.301738 3.905998 31 32 33 34 35 31 C 0.000000 32 H 6.463247 0.000000 33 H 3.022480 4.157389 0.000000 34 H 4.431278 4.800677 4.800482 0.000000 35 H 2.815076 7.094916 4.787327 3.515887 0.000000 36 H 7.816675 8.575588 8.517748 5.223261 5.213513 37 H 9.066623 8.096626 9.155421 5.586398 6.807240 38 H 10.965516 8.790510 10.749501 6.965814 8.935848 39 H 9.403358 7.108155 9.318112 4.984329 8.067064 40 H 7.093660 6.254481 7.431800 2.743156 5.604643 41 H 3.370408 5.086301 3.914319 3.164233 4.529046 42 H 3.392302 7.889484 4.569294 6.930107 6.067415 43 H 2.136292 7.998724 4.032686 6.554407 4.565049 44 H 2.767162 5.160384 2.733552 3.624509 2.602169 45 H 4.082679 4.580684 3.813258 2.537544 3.037224 46 H 4.264755 7.234280 6.100225 2.667400 3.062577 47 H 4.444960 8.479210 6.765099 3.926172 2.525907 48 H 3.092721 7.761566 5.618044 3.760667 2.483245 36 37 38 39 40 36 H 0.000000 37 H 2.331204 0.000000 38 H 4.731240 2.467729 0.000000 39 H 6.296063 4.959987 4.299969 0.000000 40 H 4.746557 4.296851 4.960478 2.483266 0.000000 41 H 8.201728 8.749052 10.023200 7.304633 5.428141 42 H 11.083606 12.179288 13.847628 11.549116 9.483411 43 H 9.693961 11.090403 13.060760 11.510652 9.209871 44 H 5.999440 7.018633 8.976622 8.268803 6.087971 45 H 4.752186 5.403054 7.237932 6.644573 4.580778 46 H 5.825380 6.874979 8.440126 6.318487 3.973265 47 H 5.437043 7.020118 8.906510 7.509318 5.107448 48 H 6.734133 8.116868 9.916985 8.030621 5.641707 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423709 5.905340 4.471901 0.000000 45 H 4.544728 7.154058 6.047143 1.775764 0.000000 46 H 3.528950 6.471882 6.104956 4.763978 4.384922 47 H 4.924656 6.946492 6.033030 4.946473 4.832031 48 H 3.565946 5.209402 4.607696 4.432799 4.734097 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344436 0.0740707 0.0661378 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9271851194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8728381750 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002970 0.000004876 -0.000028840 2 9 0.000002124 0.000000786 -0.000004386 3 9 0.000007242 -0.000000212 -0.000003863 4 8 0.000001469 0.000003445 -0.000013226 5 7 0.000003729 0.000004035 0.000002565 6 7 -0.000000881 0.000002689 -0.000004707 7 7 0.000005693 0.000003962 0.000001087 8 7 -0.000005761 0.000011696 0.000003894 9 7 0.035482983 -0.020814489 0.031760147 10 6 -0.000003256 0.000001117 -0.000000952 11 6 -0.000004094 -0.000003384 0.000004235 12 6 -0.000005812 -0.000004642 0.000002082 13 6 -0.000001461 -0.000010652 0.000001505 14 6 0.000001226 -0.000006656 -0.000000837 15 6 -0.000001941 0.000004184 -0.000003538 16 6 -0.000023482 0.000008160 -0.000000195 17 6 0.000028721 -0.000006412 -0.000005010 18 6 -0.000042225 0.000007210 -0.000007379 19 6 -0.034526627 0.020257366 -0.030905725 20 6 0.000093243 -0.000048499 0.000083922 21 6 -0.000079572 0.000051516 -0.000152847 22 6 0.000460896 -0.000214165 -0.000206643 23 6 -0.001132703 0.000663854 -0.001017677 24 6 -0.000087205 -0.000008340 0.000546432 25 6 -0.000144149 0.000078515 -0.000052101 26 6 0.000004715 0.000003144 0.000003601 27 6 -0.000001047 0.000000806 -0.000001461 28 6 -0.000005949 0.000002369 0.000004222 29 6 0.000002127 -0.000000189 -0.000000516 30 6 -0.000000426 0.000000314 0.000000125 31 6 -0.000001774 0.000000033 0.000001247 32 1 -0.000001044 0.000001238 0.000001195 33 1 -0.000001045 0.000000230 0.000000951 34 1 -0.000004919 -0.000004048 0.000015199 35 1 0.000003041 0.000002403 0.000001452 36 1 0.000003225 -0.000001450 -0.000003843 37 1 -0.000013765 0.000006498 -0.000014391 38 1 -0.000011228 0.000002265 0.000018185 39 1 0.000014702 -0.000004071 -0.000013668 40 1 -0.000014772 0.000006572 -0.000006582 41 1 0.000000070 0.000000761 0.000001872 42 1 0.000000898 0.000000655 0.000000014 43 1 0.000000228 -0.000000122 -0.000000355 44 1 -0.000000047 -0.000000592 -0.000001106 45 1 -0.000002074 -0.000001414 -0.000001499 46 1 0.000000811 -0.000000470 0.000000949 47 1 0.000001137 0.000000701 0.000000258 48 1 0.000001947 -0.000001592 -0.000003791 ------------------------------------------------------------------- Cartesian Forces: Max 0.035482983 RMS 0.006045004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971188 RMS 0.003224549 Search for a local minimum. Step number 194 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54865 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77199 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64824 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86058 -0.00001 0.00000 -0.00001 -0.00001 1.86058 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15486 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08912 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08015 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10645 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D2 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10440 0.00000 0.00000 0.00000 0.00000 -3.10440 D5 1.19040 -0.00000 0.00000 -0.00000 -0.00000 1.19040 D6 -0.92767 0.00000 0.00000 0.00000 0.00000 -0.92767 D7 -3.03116 -0.00000 0.00000 -0.00000 -0.00000 -3.03116 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10624 0.00000 0.00000 0.00000 0.00000 0.10624 D14 -1.58771 0.00000 0.00000 0.00000 0.00000 -1.58771 D15 2.55529 0.00000 0.00000 0.00000 0.00000 2.55529 D16 0.50303 0.00000 0.00000 0.00000 0.00000 0.50303 D17 1.42464 0.00000 0.00000 0.00000 0.00000 1.42464 D18 -0.71554 0.00000 0.00000 0.00000 0.00000 -0.71554 D19 -2.76780 0.00000 0.00000 0.00000 0.00000 -2.76780 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88150 0.00000 0.00000 0.00000 0.00000 0.88151 D31 3.00795 -0.00000 0.00000 -0.00000 -0.00000 3.00795 D32 -1.16127 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04905 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99811 -0.00000 0.00000 -0.00000 -0.00000 0.99811 D55 3.09736 -0.00000 0.00000 -0.00000 -0.00000 3.09735 D56 -1.08688 -0.00000 0.00000 -0.00000 -0.00000 -1.08688 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97840 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 -0.00000 0.00000 -0.00000 -0.00000 -1.10011 D62 0.99883 -0.00000 0.00000 -0.00000 -0.00000 0.99883 D63 2.33639 0.00001 0.00000 0.00001 0.00001 2.33640 D64 -0.80272 0.00001 0.00000 0.00001 0.00001 -0.80272 D65 -1.81509 0.00001 0.00000 0.00001 0.00001 -1.81509 D66 1.32898 0.00001 0.00000 0.00001 0.00001 1.32898 D67 0.27383 0.00001 0.00000 0.00001 0.00001 0.27384 D68 -2.86528 0.00001 0.00000 0.00001 0.00001 -2.86528 D69 -0.01432 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09576 0.00000 0.00000 0.00000 0.00000 3.09576 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84692 0.00000 0.00000 0.00000 0.00000 2.84692 D74 -0.29413 0.00000 0.00000 0.00000 0.00000 -0.29413 D75 -0.30946 0.00000 0.00000 0.00000 0.00000 -0.30946 D76 2.83267 0.00000 0.00000 0.00000 0.00000 2.83267 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10401 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 0.00000 0.00000 0.00000 0.00000 -3.11080 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09506 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12441 -0.00000 0.00000 -0.00000 -0.00000 -3.12441 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.969572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998163 7.962445 6.676483 2 9 0 -2.063681 10.764361 2.812165 3 9 0 2.428683 9.543651 0.019548 4 8 0 1.047164 8.399652 4.456306 5 7 0 1.088502 11.116619 5.117339 6 7 0 2.051173 10.815309 6.012571 7 7 0 2.795048 12.356861 4.528856 8 7 0 -0.522758 7.365061 6.468775 9 7 0 3.816578 4.331536 11.958707 10 6 0 3.048211 11.587098 5.618461 11 6 0 1.553211 12.026087 4.237388 12 6 0 -0.156497 10.396682 5.118912 13 6 0 -0.093854 9.162112 4.175719 14 6 0 -1.386139 8.299165 4.349944 15 6 0 -1.353974 7.073003 3.430668 16 6 0 -1.511810 7.858357 5.779727 17 6 0 -2.203208 7.296018 8.044153 18 6 0 -0.885426 7.047536 7.757192 19 6 0 3.018748 4.799741 11.244378 20 6 0 0.115824 6.480826 8.667225 21 6 0 -0.086190 6.465229 10.054472 22 6 0 0.860470 5.913046 10.902555 23 6 0 2.039246 5.370079 10.372005 24 6 0 2.256421 5.391499 8.987920 25 6 0 1.301201 5.942747 8.147448 26 6 0 0.035735 9.647545 2.741043 27 6 0 1.180553 9.352680 2.001523 28 6 0 1.317757 9.841496 0.709742 29 6 0 0.344605 10.630130 0.110809 30 6 0 -0.802649 10.931948 0.838610 31 6 0 -0.936630 10.439991 2.127637 32 1 0 3.993482 11.599458 6.142997 33 1 0 0.957420 12.408754 3.420638 34 1 0 0.910661 8.008354 5.338705 35 1 0 -2.250717 8.920964 4.100070 36 1 0 -2.741533 7.100604 8.960749 37 1 0 -0.982210 6.908848 10.478267 38 1 0 0.703020 5.905993 11.976359 39 1 0 3.172245 4.973614 8.582233 40 1 0 1.461335 5.956908 7.074646 41 1 0 1.963315 8.752786 2.449050 42 1 0 0.489129 10.996800 -0.899721 43 1 0 -1.595794 11.543683 0.421439 44 1 0 -0.966578 11.065649 4.822981 45 1 0 -0.325001 10.071892 6.147430 46 1 0 -0.460685 6.479589 3.636567 47 1 0 -2.237311 6.447832 3.586633 48 1 0 -1.328288 7.382774 2.382628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863840 0.000000 3 F 8.733020 5.428644 0.000000 4 O 4.635192 4.239387 4.785619 0.000000 5 N 5.392641 3.920991 5.500708 2.796531 0.000000 6 N 5.837414 5.213178 6.138074 3.043910 1.348690 7 N 7.581853 5.393546 5.327497 4.326646 2.190163 8 N 2.554925 5.224986 7.419554 2.754099 4.300781 9 N 9.355537 12.633998 13.100989 8.972471 10.014193 10 C 7.128545 5.889281 5.992271 3.938858 2.076760 11 C 6.570949 4.087190 4.971832 3.668111 1.348110 12 C 4.052974 3.015563 5.780513 2.424041 1.438171 13 C 4.015971 2.882135 4.876733 1.400713 2.470772 14 C 2.850400 2.983457 5.903723 2.437699 3.827635 15 C 3.745634 3.809508 5.661126 2.928720 5.016112 16 C 1.739037 4.189969 7.179649 2.931346 4.220977 17 C 1.716566 6.278739 9.534178 4.965438 5.830831 18 C 2.543353 6.297329 8.779808 4.056965 5.236664 19 C 8.189724 11.511299 12.200397 7.932492 9.009407 20 C 3.981854 7.575000 9.461106 4.720288 5.919321 21 C 4.704472 8.651244 10.793562 6.030419 6.884084 22 C 6.078550 9.876251 11.579310 6.911743 7.784465 23 C 6.764077 10.153003 11.168874 6.719973 7.844626 24 C 6.289924 9.255856 9.884419 5.571966 7.008740 25 C 4.972670 7.939498 8.961053 4.441333 5.999646 26 C 5.247074 2.379052 3.625400 2.349969 2.985512 27 C 6.422590 3.629743 2.350005 2.636668 3.581657 28 C 7.599999 4.087296 1.341356 4.023541 4.594063 29 C 7.835734 3.621490 2.352051 4.934772 5.084821 30 C 6.907893 2.348022 3.611057 4.787698 4.681675 31 C 5.574957 1.357954 4.070970 3.677108 3.673867 32 H 7.899086 6.962834 6.646169 4.665241 3.118335 33 H 6.783570 3.493039 4.684105 4.141686 2.136724 34 H 4.131665 4.777624 5.740641 0.974872 3.121209 35 H 2.848743 2.256500 6.239807 3.357781 4.123848 36 H 2.454893 7.189414 10.613420 6.027582 6.750507 37 H 4.430315 8.648912 11.311993 6.527240 7.122691 38 H 6.783542 10.735028 12.616489 7.930193 8.622377 39 H 7.116103 9.707799 9.734357 5.768620 7.354182 40 H 4.905898 7.328444 7.973387 3.604752 5.531064 41 H 6.565980 4.516081 2.597020 2.234528 3.670528 42 H 8.875098 4.510982 2.592020 5.978596 6.048026 43 H 7.342852 2.557700 4.511990 5.757630 5.425800 44 H 4.146406 2.310366 6.075956 3.361122 2.076679 45 H 3.446079 3.824462 6.738898 2.745746 2.037286 46 H 4.228326 4.648495 5.551554 2.575311 5.108299 47 H 3.524219 4.388892 6.639254 3.918381 5.933099 48 H 4.643456 3.487181 4.936432 3.313148 5.221218 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328677 6.299935 0.000000 9 N 8.972875 10.984173 7.627022 0.000000 10 C 1.321009 1.357890 5.594680 9.666038 0.000000 11 C 2.205726 1.317773 5.569011 11.133180 2.082090 12 C 2.418199 3.591948 3.338712 9.967653 3.454966 13 C 3.272343 4.321676 2.944733 9.959962 4.223107 14 C 4.572792 5.829171 2.471319 10.035119 5.664194 15 C 5.680326 6.807317 3.163275 10.343002 6.674034 16 C 4.636014 6.352184 1.302441 8.888756 5.892648 17 C 5.883238 7.934230 2.304452 7.768508 7.202413 18 C 5.085609 7.221978 1.375634 6.865729 6.376150 19 C 8.030882 10.112287 6.475301 1.168766 8.815897 20 C 5.438795 7.670210 2.454147 5.398971 6.630827 21 C 6.310981 8.575856 3.722569 4.838424 7.465669 22 C 7.025802 9.267653 4.866218 3.514997 8.056223 23 C 6.975338 9.139407 5.077305 2.599058 7.890851 24 C 6.189712 8.287921 4.238499 3.518976 7.096875 25 C 5.372338 7.514429 2.857927 4.842398 6.427014 26 C 4.016038 4.260338 4.406544 11.292478 4.595260 27 C 4.357266 4.244892 5.177667 11.458884 4.643599 28 C 5.441159 4.805735 6.533504 12.772744 5.489728 29 C 6.146337 5.339046 7.199772 13.859999 6.209629 30 C 5.909973 5.347122 6.670815 13.731688 6.172950 31 C 4.915337 4.833804 5.335912 12.512240 5.420392 32 H 2.098681 2.148337 6.199408 9.310019 1.081124 33 H 3.233185 2.146560 6.076257 12.096068 3.142761 34 H 3.103846 4.807940 1.935347 8.110966 4.177893 35 H 5.074689 6.119558 3.319253 10.937691 6.123105 36 H 6.742463 8.827437 3.347064 7.724267 8.051127 37 H 6.663654 8.907526 4.061435 5.644697 7.857991 38 H 7.841280 10.072516 5.827941 3.489050 8.842949 39 H 6.479611 8.431161 4.882496 3.496856 7.248276 40 H 5.007990 7.015642 2.507309 5.660658 6.028075 41 H 4.118301 4.243434 4.925903 10.649677 4.388108 42 H 7.088914 6.052807 8.276966 14.860580 7.027378 43 H 6.715032 6.067258 7.428496 14.642998 6.969770 44 H 3.253401 3.987928 4.074305 10.915376 4.125921 45 H 2.493404 4.192323 2.733003 9.158346 3.735534 46 H 5.545565 6.777780 2.968049 9.600371 6.505913 47 H 6.584157 7.818507 3.476743 10.546085 7.647034 48 H 6.031545 6.808064 4.164827 11.290748 6.877549 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304388 1.554895 0.000000 14 C 4.747883 2.550080 1.563660 0.000000 15 C 5.799617 3.915477 2.550957 1.532833 0.000000 16 C 5.398438 2.952396 2.506634 1.501461 2.481889 17 C 7.139726 4.728655 4.785024 3.914216 4.696294 18 C 6.566729 4.325348 4.233788 3.664236 4.351895 19 C 10.171813 8.884214 8.870429 8.898439 9.238099 20 C 7.241508 5.291371 5.235157 4.919467 5.471060 21 C 8.212749 6.310390 6.467841 6.131463 6.771370 22 C 9.070480 7.388352 7.531101 7.326495 7.878982 23 C 9.064888 7.594934 7.571234 7.521837 7.911767 24 C 8.190227 6.770764 6.549701 6.575225 6.837064 25 C 7.235958 5.579825 5.299539 5.214934 5.529507 26 C 3.193625 2.500484 1.520111 2.535433 3.005852 27 C 3.505006 3.549050 2.527362 3.634953 3.696379 28 C 4.155979 4.682140 3.803578 4.789667 4.712339 29 C 4.520849 5.038522 4.344056 5.138010 5.153620 30 C 4.277722 4.361766 3.843307 4.427355 4.681259 31 C 3.628505 3.091635 2.556929 3.118308 3.634375 32 H 3.125425 4.440467 5.149481 6.561044 7.512710 33 H 1.080963 2.858913 3.495141 4.821265 5.814885 34 H 4.215204 2.625118 1.921651 2.517441 3.105489 35 H 4.912282 2.757089 2.171620 1.093877 2.160372 36 H 8.063209 5.683859 5.844358 4.953096 5.701567 37 H 8.459495 6.447439 6.751924 6.297021 7.059306 38 H 9.903032 8.241944 8.490424 8.261602 8.866903 39 H 8.440161 7.244638 6.901324 7.053398 7.171661 40 H 6.700254 5.114085 4.593008 4.584570 4.738165 41 H 3.752444 3.784727 2.716777 3.877888 3.845732 42 H 5.346175 6.082838 5.428263 6.192967 6.127437 43 H 4.970956 5.045140 4.692795 5.099412 5.394527 44 H 2.759474 1.091477 2.191814 2.837821 4.246155 45 H 3.315843 1.091664 2.183752 2.738527 4.175275 46 H 5.931307 4.199225 2.760648 2.162459 1.092017 47 H 6.775579 4.719225 3.508382 2.175907 1.093365 48 H 5.770920 4.236033 2.811591 2.171048 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227140 1.371365 0.000000 19 C 7.729392 6.613748 5.696984 0.000000 20 C 3.589488 2.535876 1.466909 4.230217 0.000000 21 C 4.716635 3.035352 2.501072 3.718919 1.401966 22 C 5.971207 4.412392 3.772073 2.452438 2.423546 23 C 6.315896 5.208317 4.266711 1.430295 2.799927 24 C 5.529688 4.940261 3.758770 2.454165 2.423145 25 C 4.145925 3.758044 2.480765 3.721211 1.401719 26 C 3.850934 6.218161 5.724538 10.232609 6.719684 27 C 4.874079 7.224477 6.535264 10.466069 7.335719 28 C 6.135474 8.524684 7.894731 11.802171 8.721254 29 C 6.577662 8.974721 8.533178 12.849158 9.512167 30 C 5.862125 8.191544 7.934877 12.668348 9.052253 31 C 4.509260 6.818647 6.572918 11.426828 7.716790 32 H 6.666036 7.780293 6.865082 8.556305 6.899880 33 H 5.689333 7.583306 7.137537 11.106623 7.960859 34 H 2.466853 4.186054 3.161989 7.043877 3.747552 35 H 2.120463 4.265969 4.329929 9.787384 5.693302 36 H 3.493609 1.080800 2.212803 6.609823 2.938498 37 H 4.822688 2.750572 2.726326 4.587257 2.160731 38 H 6.864069 5.083363 4.650554 2.668742 3.409634 39 H 6.173828 5.880356 4.631041 2.672230 3.408903 40 H 3.759244 4.020204 2.676308 4.599047 2.149697 41 H 4.895907 7.126519 6.260956 9.700429 6.873189 42 H 7.646477 10.046758 9.613960 13.866566 10.585831 43 H 6.503839 8.747421 8.633262 13.561370 9.826247 44 H 3.391070 5.110315 4.976083 9.817268 6.080328 45 H 2.538396 3.851064 3.471619 8.059474 4.409019 46 H 2.756629 4.809341 4.181210 8.532710 5.063583 47 H 2.706584 4.537628 4.425020 9.433102 5.599174 48 H 3.435133 5.729387 5.403188 10.202911 6.511153 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788952 2.426215 1.401184 0.000000 25 C 2.415488 2.790294 2.412740 1.386619 0.000000 26 C 7.976732 9.013155 8.974540 7.878378 6.675039 27 C 8.648237 9.547875 9.309320 8.102974 7.029551 28 C 10.034652 10.933219 10.671150 9.445199 8.397618 29 C 10.789274 11.788927 11.654703 10.483387 9.352764 30 C 10.266305 11.368304 11.397209 10.318223 9.096011 31 C 8.908238 10.036034 10.125683 9.096500 7.840358 32 H 7.635684 8.050120 7.778735 7.046256 6.577581 33 H 8.967852 9.908719 9.951623 9.051182 8.016867 34 H 5.060969 5.945524 5.793816 4.687832 3.508317 35 H 6.794904 8.062311 8.387475 7.527449 6.153630 36 H 2.941221 4.260907 5.276572 5.282170 4.283198 37 H 1.085934 2.137081 3.392389 3.874560 3.402945 38 H 2.151568 1.085309 2.155611 3.407129 3.875530 39 H 3.874248 3.407452 2.155030 1.085331 2.151526 40 H 3.395966 3.875029 3.398665 2.147665 1.084780 41 H 8.202185 8.985663 8.615202 7.358056 6.387993 42 H 11.868466 12.855978 12.693095 11.502528 10.394911 43 H 10.993859 12.148707 12.261349 11.228246 9.972676 44 H 7.021926 8.176102 8.500951 7.741473 6.514524 45 H 5.322596 6.427485 6.748611 6.052950 4.867694 46 H 6.428838 7.406821 7.269580 6.099473 4.872421 47 H 6.816199 7.962723 8.092699 7.105164 5.794585 48 H 7.825720 8.918516 8.900639 7.774650 6.497772 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571985 5.487475 6.306362 7.116262 7.182267 33 H 2.989252 3.376871 3.750948 3.807100 3.456250 34 H 3.193790 3.607886 4.995342 5.875801 5.633266 35 H 2.757307 4.045231 5.007566 5.056793 4.096106 36 H 7.272198 8.299724 9.595282 10.015151 9.187361 37 H 8.270508 9.083229 10.455350 11.094709 10.447036 38 H 9.986769 10.564329 11.950011 12.776432 12.311650 39 H 8.111894 8.151614 9.439890 10.571507 10.548233 40 H 5.867985 6.111193 7.458059 8.460563 8.292454 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937646 4.861633 4.910544 3.989983 45 H 3.451619 4.469061 5.685085 6.099246 5.399205 46 H 3.329316 3.690757 4.799123 5.505130 5.269631 47 H 4.014963 4.757364 5.694907 6.019906 5.451347 48 H 2.667996 3.212483 3.980629 4.301750 3.906011 31 32 33 34 35 31 C 0.000000 32 H 6.463240 0.000000 33 H 3.022466 4.157388 0.000000 34 H 4.431287 4.800698 4.800489 0.000000 35 H 2.815096 7.094921 4.787322 3.515876 0.000000 36 H 7.816687 8.575537 8.517719 5.223191 5.213521 37 H 9.066646 8.096536 9.155395 5.586320 6.807284 38 H 10.965533 8.790381 10.749465 6.965737 8.935913 39 H 9.403507 7.108172 9.318198 4.984464 8.067210 40 H 7.093741 6.254447 7.431825 2.743203 5.604736 41 H 3.370407 5.086292 3.914321 3.164233 4.529042 42 H 3.392303 7.889459 4.569289 6.930113 6.067435 43 H 2.136292 7.998708 4.032671 6.554416 4.565075 44 H 2.767169 5.160386 2.733545 3.624507 2.602170 45 H 4.082685 4.580696 3.813256 2.537536 3.037219 46 H 4.264761 7.234283 6.100217 2.667393 3.062575 47 H 4.444972 8.479211 6.765091 3.926157 2.525902 48 H 3.092732 7.761573 5.618042 3.760669 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.331276 0.000000 38 H 4.731378 2.467792 0.000000 39 H 6.296040 4.959796 4.299592 0.000000 40 H 4.746527 4.296713 4.960285 2.483324 0.000000 41 H 8.201678 8.748974 10.023084 7.304765 5.428173 42 H 11.083608 12.179277 13.847581 11.549257 9.483471 43 H 9.693992 11.090444 13.060791 11.510802 9.209954 44 H 5.999430 7.018653 8.976660 8.268900 6.088020 45 H 4.752151 5.403047 7.237953 6.644655 4.580810 46 H 5.825361 6.874962 8.440104 6.318683 3.973379 47 H 5.437046 7.020145 8.906550 7.509503 5.107566 48 H 6.734133 8.116880 9.916994 8.030813 5.641819 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423704 5.905348 4.471912 0.000000 45 H 4.544717 7.154061 6.047152 1.775764 0.000000 46 H 3.528938 6.471882 6.104963 4.763974 4.384916 47 H 4.924649 6.946507 6.033050 4.946469 4.832021 48 H 3.565949 5.209414 4.607709 4.432800 4.734097 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342970 0.0740167 0.0660851 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0409188762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9865528805 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245595 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001734 -0.000010882 0.000004265 2 9 -0.000000735 -0.000001101 0.000000577 3 9 -0.000000627 0.000001454 0.000001864 4 8 -0.000003108 -0.000006872 0.000000975 5 7 -0.000003326 0.000001524 0.000001547 6 7 0.000000268 -0.000002091 0.000000194 7 7 -0.000002825 -0.000000127 0.000000781 8 7 0.000002067 -0.000001120 -0.000000484 9 7 -0.009857175 0.005783753 -0.008823208 10 6 -0.000000382 0.000000645 0.000001377 11 6 -0.000000356 0.000002215 0.000000031 12 6 0.000000454 -0.000000755 0.000000231 13 6 0.000003152 -0.000001259 -0.000000844 14 6 -0.000000346 -0.000003090 -0.000003422 15 6 -0.000003793 -0.000001452 -0.000000382 16 6 0.000008369 -0.000000313 0.000000325 17 6 -0.000006630 0.000005911 0.000002108 18 6 0.000011090 -0.000005722 0.000000497 19 6 0.009590765 -0.005627466 0.008587100 20 6 -0.000025700 0.000014721 -0.000023310 21 6 0.000018750 -0.000020701 0.000041405 22 6 -0.000128578 0.000059892 0.000057392 23 6 0.000314332 -0.000184493 0.000282996 24 6 0.000024276 0.000002558 -0.000151478 25 6 0.000043297 -0.000015115 0.000015177 26 6 0.000001467 0.000002620 0.000000369 27 6 0.000000265 -0.000001144 0.000000131 28 6 0.000002747 0.000000350 -0.000000659 29 6 0.000000218 0.000000410 0.000000278 30 6 0.000000630 -0.000000155 -0.000000198 31 6 0.000000851 -0.000000180 -0.000000573 32 1 -0.000001278 0.000001208 0.000001278 33 1 -0.000000886 0.000000872 0.000000719 34 1 0.000004150 0.000006684 -0.000001394 35 1 0.000002502 0.000003826 0.000001598 36 1 -0.000001421 -0.000000058 0.000000139 37 1 0.000002344 -0.000004028 0.000003528 38 1 0.000001870 -0.000001405 -0.000005223 39 1 -0.000003566 0.000002198 0.000004362 40 1 0.000004358 -0.000002444 0.000001946 41 1 0.000001091 0.000001146 0.000000203 42 1 0.000000889 0.000000598 0.000000329 43 1 0.000000410 -0.000000177 -0.000000205 44 1 -0.000000762 -0.000000980 -0.000001520 45 1 -0.000000884 0.000001577 0.000000723 46 1 0.000000968 -0.000000331 -0.000000268 47 1 0.000000866 -0.000000745 -0.000001656 48 1 0.000001668 0.000000044 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857175 RMS 0.001679371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438184 RMS 0.000895817 Search for a local minimum. Step number 195 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313825 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54865 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95490 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15486 0.00000 0.00000 0.00001 0.00001 2.15487 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00008 0.00008 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08015 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10645 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10440 -0.00000 0.00000 -0.00000 -0.00000 -3.10440 D5 1.19040 -0.00000 0.00000 -0.00001 -0.00001 1.19039 D6 -0.92767 -0.00000 0.00000 -0.00001 -0.00001 -0.92768 D7 -3.03116 -0.00000 0.00000 -0.00001 -0.00001 -3.03117 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10624 0.00000 0.00000 0.00000 0.00000 0.10624 D14 -1.58771 0.00000 0.00000 0.00001 0.00001 -1.58771 D15 2.55529 0.00000 0.00000 0.00001 0.00001 2.55530 D16 0.50303 0.00000 0.00000 0.00001 0.00001 0.50304 D17 1.42464 0.00000 0.00000 0.00000 0.00000 1.42464 D18 -0.71554 0.00000 0.00000 0.00000 0.00000 -0.71554 D19 -2.76780 0.00000 0.00000 0.00000 0.00000 -2.76780 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13221 0.00000 0.00000 0.00000 0.00000 3.13222 D28 0.01401 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00795 0.00000 0.00000 0.00000 0.00000 3.00795 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05253 D48 -0.04905 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99811 0.00000 0.00000 0.00000 0.00000 0.99811 D55 3.09735 0.00000 0.00000 0.00001 0.00001 3.09736 D56 -1.08688 0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 0.00000 0.00000 0.00000 0.00000 -1.10011 D62 0.99883 0.00000 0.00000 0.00000 0.00000 0.99884 D63 2.33640 0.00001 0.00000 0.00002 0.00002 2.33642 D64 -0.80272 0.00000 0.00000 0.00001 0.00001 -0.80270 D65 -1.81509 0.00001 0.00000 0.00002 0.00002 -1.81506 D66 1.32898 0.00000 0.00000 0.00002 0.00002 1.32900 D67 0.27384 0.00001 0.00000 0.00002 0.00002 0.27386 D68 -2.86528 0.00000 0.00000 0.00001 0.00001 -2.86526 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09576 0.00000 0.00000 0.00000 0.00000 3.09576 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84692 0.00001 0.00000 0.00003 0.00003 2.84695 D74 -0.29413 0.00001 0.00000 0.00003 0.00003 -0.29410 D75 -0.30946 0.00001 0.00000 0.00003 0.00003 -0.30943 D76 2.83267 0.00001 0.00000 0.00003 0.00003 2.83270 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 -0.00000 0.00000 -0.00000 -0.00000 -3.11080 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09506 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12441 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033031 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.112006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997620 7.961964 6.677090 2 9 0 -2.063602 10.763981 2.812770 3 9 0 2.428571 9.543583 0.019714 4 8 0 1.047541 8.399468 4.456599 5 7 0 1.088764 11.116429 5.117648 6 7 0 2.051532 10.815160 6.012794 7 7 0 2.795184 12.356774 4.529031 8 7 0 -0.522180 7.364762 6.469210 9 7 0 3.799099 4.342373 11.942206 10 6 0 3.048489 11.587012 5.618604 11 6 0 1.553342 12.025934 4.237666 12 6 0 -0.156188 10.396417 5.119325 13 6 0 -0.093552 9.161857 4.176118 14 6 0 -1.385773 8.298829 4.350447 15 6 0 -1.353613 7.072675 3.431160 16 6 0 -1.511306 7.857995 5.780235 17 6 0 -2.202549 7.295584 8.044698 18 6 0 -0.884761 7.047201 7.757640 19 6 0 3.019263 4.799938 11.244096 20 6 0 0.116562 6.480562 8.667585 21 6 0 -0.085440 6.464930 10.054909 22 6 0 0.861205 5.912854 10.902953 23 6 0 2.040157 5.369935 10.372223 24 6 0 2.257315 5.391405 8.987931 25 6 0 1.302000 5.942588 8.147648 26 6 0 0.035879 9.647305 2.741433 27 6 0 1.180645 9.352517 2.001804 28 6 0 1.317695 9.841351 0.710013 29 6 0 0.344435 10.629928 0.111179 30 6 0 -0.802769 10.931668 0.839092 31 6 0 -0.936595 10.439693 2.128128 32 1 0 3.993806 11.599420 6.143057 33 1 0 0.957458 12.408578 3.420973 34 1 0 0.911151 8.008166 5.339004 35 1 0 -2.250408 8.920582 4.100652 36 1 0 -2.740805 7.100123 8.961326 37 1 0 -0.981486 6.908466 10.478727 38 1 0 0.703797 5.905762 11.976753 39 1 0 3.173140 4.973619 8.582171 40 1 0 1.462038 5.956813 7.074835 41 1 0 1.963489 8.752670 2.449251 42 1 0 0.488838 10.996615 -0.899361 43 1 0 -1.595993 11.543355 0.422001 44 1 0 -0.966336 11.065336 4.823470 45 1 0 -0.324580 10.071612 6.147857 46 1 0 -0.460272 6.479311 3.636980 47 1 0 -2.236900 6.447451 3.587189 48 1 0 -1.328029 7.382460 2.383122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863811 0.000000 3 F 8.733025 5.428642 0.000000 4 O 4.635226 4.239376 4.785623 0.000000 5 N 5.392684 3.920981 5.500715 2.796527 0.000000 6 N 5.837461 5.213166 6.138083 3.043897 1.348692 7 N 7.581892 5.393547 5.327512 4.326635 2.190159 8 N 2.554930 5.224962 7.419581 2.754132 4.300797 9 N 9.328358 12.607732 13.079630 8.947927 9.990411 10 C 7.128590 5.889275 5.992284 3.938843 2.076760 11 C 6.570989 4.087192 4.971842 3.668109 1.348110 12 C 4.053015 3.015548 5.780514 2.424041 1.438167 13 C 4.015995 2.882120 4.876731 1.400714 2.470769 14 C 2.850403 2.983434 5.903718 2.437706 3.827635 15 C 3.745619 3.809492 5.661118 2.928727 5.016113 16 C 1.739047 4.189945 7.179655 2.931366 4.220992 17 C 1.716552 6.278706 9.534209 4.965491 5.830884 18 C 2.543335 6.297290 8.779840 4.057005 5.236694 19 C 8.188945 11.510542 12.199911 7.931861 9.008787 20 C 3.981802 7.574936 9.461139 4.720310 5.919331 21 C 4.704419 8.651216 10.793678 6.030519 6.884166 22 C 6.078429 9.876183 11.579453 6.911835 7.784518 23 C 6.764009 10.152926 11.168914 6.719968 7.844609 24 C 6.289841 9.255675 9.884272 5.571802 7.008602 25 C 4.972640 7.939397 8.961006 4.441267 5.999583 26 C 5.247084 2.379049 3.625395 2.349968 2.985513 27 C 6.422604 3.629744 2.350001 2.636672 3.581663 28 C 7.600003 4.087298 1.341352 4.023545 4.594070 29 C 7.835723 3.621492 2.352049 4.934773 5.084825 30 C 6.907875 2.348026 3.611055 4.787697 4.681675 31 C 5.574946 1.357956 4.070966 3.677103 3.673865 32 H 7.899134 6.962827 6.646183 4.665224 3.118335 33 H 6.783607 3.493053 4.684115 4.141691 2.136726 34 H 4.131719 4.777608 5.740637 0.974864 3.121193 35 H 2.848738 2.256470 6.239794 3.357785 4.123844 36 H 2.454885 7.189382 10.613453 6.027639 6.750568 37 H 4.430248 8.648865 11.312085 6.527332 7.122784 38 H 6.783427 10.734961 12.616631 7.930287 8.622446 39 H 7.116025 9.707613 9.734199 5.768445 7.354023 40 H 4.905851 7.328315 7.973320 3.604654 5.530962 41 H 6.566007 4.516080 2.597016 2.234538 3.670537 42 H 8.875084 4.510986 2.592019 5.978598 6.048030 43 H 7.342823 2.557706 4.511988 5.757627 5.425799 44 H 4.146436 2.310351 6.075953 3.361123 2.076677 45 H 3.446135 3.824445 6.738901 2.745749 2.037281 46 H 4.228317 4.648482 5.551558 2.575321 5.108303 47 H 3.524193 4.388872 6.639242 3.918392 5.933102 48 H 4.643438 3.487170 4.936416 3.313147 5.221211 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328689 6.299951 0.000000 9 N 8.950357 10.963285 7.600129 0.000000 10 C 1.321009 1.357891 5.594694 9.645524 0.000000 11 C 2.205730 1.317771 5.569031 11.110376 2.082092 12 C 2.418193 3.591941 3.338723 9.942205 3.454961 13 C 3.272334 4.321670 2.944748 9.934398 4.223099 14 C 4.572786 5.829168 2.471321 10.008558 5.664190 15 C 5.680320 6.807315 3.163281 10.317116 6.674028 16 C 4.636024 6.352195 1.302434 8.861708 5.892659 17 C 5.883303 7.934286 2.304472 7.741563 7.202478 18 C 5.085648 7.222013 1.375632 6.838510 6.376191 19 C 8.030313 10.111779 6.474541 1.142307 8.815406 20 C 5.438820 7.670235 2.454110 5.371784 6.630860 21 C 6.311089 8.575963 3.722590 4.812149 7.465791 22 C 7.025891 9.267754 4.866197 3.489652 8.056340 23 C 6.975330 9.139413 5.077245 2.571887 7.890860 24 C 6.189581 8.287790 4.238359 3.493608 7.096750 25 C 5.372277 7.514371 2.857860 4.816104 6.426959 26 C 4.016036 4.260340 4.406558 11.267579 4.595258 27 C 4.357270 4.244899 5.177693 11.435446 4.643603 28 C 5.441167 4.805749 6.533527 12.749834 5.489740 29 C 6.146344 5.339062 7.199784 13.836229 6.209642 30 C 5.909975 5.347134 6.670815 13.706755 6.172958 31 C 4.915334 4.833809 5.335910 12.486802 5.420393 32 H 2.098681 2.148339 6.199422 9.291542 1.081124 33 H 3.233189 2.146558 6.076278 12.072696 3.142764 34 H 3.103816 4.807913 1.935399 8.085824 4.177862 35 H 5.074682 6.119552 3.319249 10.910842 6.123099 36 H 6.742540 8.827503 3.347085 7.698128 8.051205 37 H 6.663784 8.907647 4.061452 5.619661 7.858135 38 H 7.841390 10.072637 5.827927 3.467891 8.843090 39 H 6.479453 8.431001 4.882372 3.475648 7.248119 40 H 5.007891 7.015546 2.507234 5.635563 6.027982 41 H 4.118307 4.243437 4.925942 10.627153 4.388111 42 H 7.088923 6.052826 8.276977 14.837203 7.027393 43 H 6.715033 6.067272 7.428489 14.617669 6.969778 44 H 3.253399 3.987925 4.074307 10.889627 4.125919 45 H 2.493394 4.192314 2.733011 9.132545 3.735525 46 H 5.545560 6.777782 2.968061 9.575256 6.505909 47 H 6.584155 7.818506 3.476747 10.520025 7.647031 48 H 6.031532 6.808055 4.164831 11.265241 6.877537 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304389 1.554896 0.000000 14 C 4.747886 2.550084 1.563663 0.000000 15 C 5.799622 3.915481 2.550960 1.532834 0.000000 16 C 5.398454 2.952412 2.506647 1.501462 2.481885 17 C 7.139777 4.728696 4.785056 3.914219 4.696288 18 C 6.566760 4.325364 4.233802 3.664225 4.351885 19 C 10.171234 8.883518 8.869739 8.897695 9.237389 20 C 7.241524 5.291357 5.235148 4.919429 5.471030 21 C 8.212837 6.310435 6.467895 6.131471 6.771386 22 C 9.070548 7.388354 7.531129 7.326467 7.878979 23 C 9.064883 7.594893 7.571203 7.521782 7.911723 24 C 8.190090 6.770617 6.549537 6.575064 6.836899 25 C 7.235899 5.579753 5.299463 5.214856 5.529433 26 C 3.193632 2.500486 1.520109 2.535430 3.005849 27 C 3.505017 3.549055 2.527365 3.634954 3.696377 28 C 4.155992 4.682143 3.803578 4.789663 4.712333 29 C 4.520861 5.038519 4.344053 5.137999 5.153609 30 C 4.277732 4.361761 3.843301 4.427341 4.681246 31 C 3.628512 3.091629 2.556922 3.118295 3.634364 32 H 3.125427 4.440461 5.149471 6.561038 7.512702 33 H 1.080963 2.858916 3.495149 4.821275 5.814896 34 H 4.215189 2.625113 1.921649 2.517457 3.105506 35 H 4.912280 2.757089 2.171621 1.093877 2.160375 36 H 8.063268 5.683905 5.844392 4.953102 5.701561 37 H 8.459590 6.447488 6.751968 6.297012 7.059295 38 H 9.903116 8.241959 8.490456 8.261575 8.866893 39 H 8.440001 7.244479 6.901154 7.053240 7.171503 40 H 6.700156 5.113977 4.592900 4.584469 4.738080 41 H 3.752453 3.784737 2.716785 3.877896 3.845737 42 H 5.346187 6.082835 5.428260 6.192956 6.127425 43 H 4.970966 5.045132 4.692787 5.099395 5.394512 44 H 2.759474 1.091477 2.191814 2.837822 4.246157 45 H 3.315840 1.091665 2.183755 2.738534 4.175282 46 H 5.931315 4.199231 2.760654 2.162460 1.092017 47 H 6.775584 4.719231 3.508388 2.175910 1.093365 48 H 5.770918 4.236031 2.811587 2.171045 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227122 1.371373 0.000000 19 C 7.728618 6.612996 5.696224 0.000000 20 C 3.589438 2.535848 1.466877 4.229489 0.000000 21 C 4.716626 3.035307 2.501079 3.718272 1.402040 22 C 5.971149 4.412273 3.772020 2.451974 2.423563 23 C 6.315828 5.208268 4.266663 1.429583 2.799911 24 C 5.529547 4.940241 3.758712 2.453707 2.423161 25 C 4.145855 3.758066 2.480765 3.720569 1.401790 26 C 3.850939 6.218181 5.724548 10.231951 6.719677 27 C 4.874089 7.224511 6.535292 10.465489 7.335737 28 C 6.135479 8.524708 7.894753 11.801613 8.721271 29 C 6.577658 8.974726 8.533184 12.848554 9.512163 30 C 5.862115 8.191535 7.934867 12.667681 9.052228 31 C 4.509252 6.818641 6.572906 11.426133 7.716759 32 H 6.666046 7.780364 6.865129 8.555892 6.899925 33 H 5.689352 7.583349 7.137564 11.106021 7.960868 34 H 2.466888 4.186130 3.162049 7.043222 3.747585 35 H 2.120463 4.265959 4.329909 9.786620 5.693252 36 H 3.493620 1.080802 2.212818 6.609105 2.938484 37 H 4.822669 2.750518 2.726337 4.586684 2.160797 38 H 6.864017 5.083258 4.650518 2.668523 3.409668 39 H 6.173695 5.880343 4.630999 2.672019 3.408936 40 H 3.759156 4.020217 2.676310 4.598483 2.149761 41 H 4.895927 7.126570 6.261002 9.699900 6.873231 42 H 7.646472 10.046760 9.613965 13.865980 10.585830 43 H 6.503824 8.747398 8.633241 13.560678 9.826208 44 H 3.391080 5.110338 4.976084 9.816550 6.080299 45 H 2.538418 3.851117 3.471637 8.058752 4.409000 46 H 2.756626 4.809346 4.181212 8.532038 5.063569 47 H 2.706580 4.537609 4.425002 9.432379 5.599135 48 H 3.435128 5.729378 5.403178 10.202217 6.511125 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789157 2.426590 1.401386 0.000000 25 C 2.415673 2.790501 2.412788 1.386545 0.000000 26 C 7.976789 9.013196 8.974519 7.878211 6.674964 27 C 8.648332 9.547973 9.309331 8.102815 7.029491 28 C 10.034744 10.933320 10.671167 9.445043 8.397559 29 C 10.789336 11.788988 11.654700 10.483223 9.352696 30 C 10.266333 11.368316 11.397179 10.318053 9.095931 31 C 8.908258 10.036031 10.125641 9.096328 7.840273 32 H 7.635825 8.050269 7.778758 7.046145 6.577534 33 H 8.967926 9.908770 9.951614 9.051043 8.016807 34 H 5.061080 5.945616 5.793808 4.687672 3.508255 35 H 6.794887 8.062249 8.387410 7.527294 6.153553 36 H 2.941149 4.260751 5.276531 5.282199 4.283250 37 H 1.085930 2.136989 3.392454 3.874761 3.403110 38 H 2.151523 1.085299 2.155803 3.407497 3.875726 39 H 3.874443 3.407820 2.155227 1.085321 2.151483 40 H 3.396132 3.875232 3.398738 2.147578 1.084777 41 H 8.202311 8.985804 8.615234 7.357906 6.387946 42 H 11.868530 12.856046 12.693098 11.502367 10.394844 43 H 10.993866 12.148692 12.261306 11.228073 9.972591 44 H 7.021942 8.176068 8.500897 7.741328 6.514449 45 H 5.322631 6.427464 6.748557 6.052813 4.867624 46 H 6.428882 7.406858 7.269551 6.099304 4.872350 47 H 6.816193 7.962692 8.092648 7.105014 5.794522 48 H 7.825740 8.918521 8.900599 7.774477 6.497695 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391755 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571982 5.487479 6.306373 7.116275 7.182275 33 H 2.989266 3.376887 3.750964 3.807116 3.456267 34 H 3.193784 3.607882 4.995338 5.875795 5.633258 35 H 2.757301 4.045226 5.007554 5.056774 4.096083 36 H 7.272220 8.299760 9.595307 10.015156 9.187351 37 H 8.270549 9.083305 10.455420 11.094746 10.447041 38 H 9.986812 10.564427 11.950111 12.776492 12.311660 39 H 8.111718 8.151443 9.439723 10.571335 10.548056 40 H 5.867882 6.111107 7.457977 8.460469 8.292347 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937649 4.861632 4.910539 3.989974 45 H 3.451622 4.469067 5.685089 6.099244 5.399199 46 H 3.329318 3.690763 4.799126 5.505129 5.269626 47 H 4.014959 4.757360 5.694896 6.019888 5.451328 48 H 2.667987 3.212473 3.980615 4.301734 3.905996 31 32 33 34 35 31 C 0.000000 32 H 6.463241 0.000000 33 H 3.022482 4.157389 0.000000 34 H 4.431277 4.800663 4.800481 0.000000 35 H 2.815076 7.094914 4.787326 3.515889 0.000000 36 H 7.816682 8.575623 8.517768 5.223270 5.213513 37 H 9.066647 8.096704 9.155470 5.586427 6.807247 38 H 10.965530 8.790558 10.749527 6.965832 8.935851 39 H 9.403327 7.108025 9.318038 4.984295 8.067056 40 H 7.093628 6.254364 7.431728 2.743106 5.604636 41 H 3.370408 5.086293 3.914333 3.164234 4.529045 42 H 3.392302 7.889476 4.569304 6.930107 6.067414 43 H 2.136292 7.998718 4.032687 6.554407 4.565048 44 H 2.767162 5.160385 2.733548 3.624503 2.602167 45 H 4.082679 4.580686 3.813257 2.537536 3.037224 46 H 4.264756 7.234277 6.100232 2.667412 3.062577 47 H 4.444958 8.479207 6.765102 3.926183 2.525907 48 H 3.092720 7.761559 5.618047 3.760675 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.331189 0.000000 38 H 4.731235 2.467727 0.000000 39 H 6.296072 4.959987 4.299969 0.000000 40 H 4.746567 4.296851 4.960478 2.483265 0.000000 41 H 8.201733 8.749083 10.023224 7.304601 5.428103 42 H 11.083610 12.179315 13.847647 11.549087 9.483381 43 H 9.693966 11.090426 13.060773 11.510623 9.209842 44 H 5.999459 7.018670 8.976637 8.268743 6.087910 45 H 4.752210 5.403097 7.237949 6.644507 4.580706 46 H 5.825367 6.874979 8.440133 6.318521 3.973302 47 H 5.437026 7.020106 8.906510 7.509365 5.107499 48 H 6.734124 8.116870 9.916991 8.030644 5.641730 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423711 5.905341 4.471901 0.000000 45 H 4.544728 7.154059 6.047143 1.775764 0.000000 46 H 3.528949 6.471881 6.104956 4.763978 4.384923 47 H 4.924654 6.946487 6.033027 4.946472 4.832032 48 H 3.565942 5.209398 4.607694 4.432798 4.734098 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344435 0.0740709 0.0661378 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9274504427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8731035037 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000227 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002948 0.000004949 -0.000028818 2 9 0.000002128 0.000000793 -0.000004383 3 9 0.000007243 -0.000000211 -0.000003863 4 8 0.000001500 0.000003512 -0.000013193 5 7 0.000003774 0.000003956 0.000002516 6 7 -0.000000896 0.000002715 -0.000004682 7 7 0.000005691 0.000003966 0.000001092 8 7 -0.000005760 0.000011689 0.000003892 9 7 0.035483152 -0.020814081 0.031760247 10 6 -0.000003258 0.000001122 -0.000000949 11 6 -0.000004103 -0.000003364 0.000004250 12 6 -0.000005803 -0.000004595 0.000002086 13 6 -0.000001473 -0.000010599 0.000001517 14 6 0.000001232 -0.000006605 -0.000000800 15 6 -0.000001899 0.000004190 -0.000003542 16 6 -0.000023497 0.000008114 -0.000000211 17 6 0.000028700 -0.000006481 -0.000005032 18 6 -0.000042220 0.000007248 -0.000007366 19 6 -0.034526791 0.020256964 -0.030905821 20 6 0.000093241 -0.000048517 0.000083919 21 6 -0.000079542 0.000051581 -0.000152840 22 6 0.000460904 -0.000214155 -0.000206642 23 6 -0.001132710 0.000663845 -0.001017682 24 6 -0.000087213 -0.000008354 0.000546431 25 6 -0.000144186 0.000078437 -0.000052109 26 6 0.000004650 0.000003027 0.000003555 27 6 -0.000001008 0.000000882 -0.000001431 28 6 -0.000005949 0.000002368 0.000004221 29 6 0.000002130 -0.000000182 -0.000000513 30 6 -0.000000424 0.000000317 0.000000127 31 6 -0.000001781 0.000000020 0.000001241 32 1 -0.000001043 0.000001236 0.000001194 33 1 -0.000001039 0.000000215 0.000000940 34 1 -0.000004946 -0.000004106 0.000015170 35 1 0.000003014 0.000002362 0.000001446 36 1 0.000003226 -0.000001460 -0.000003845 37 1 -0.000013759 0.000006512 -0.000014393 38 1 -0.000011226 0.000002269 0.000018185 39 1 0.000014702 -0.000004072 -0.000013668 40 1 -0.000014768 0.000006584 -0.000006582 41 1 0.000000064 0.000000749 0.000001867 42 1 0.000000897 0.000000654 0.000000013 43 1 0.000000227 -0.000000125 -0.000000356 44 1 -0.000000037 -0.000000578 -0.000001101 45 1 -0.000002085 -0.000001427 -0.000001505 46 1 0.000000816 -0.000000464 0.000000941 47 1 0.000001142 0.000000695 0.000000267 48 1 0.000001935 -0.000001592 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483152 RMS 0.006045005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971201 RMS 0.003224550 Search for a local minimum. Step number 196 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313775 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95490 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04242 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86058 -0.00001 0.00000 -0.00001 -0.00001 1.86058 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15487 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00844 D4 -3.10440 0.00000 0.00000 0.00000 0.00000 -3.10440 D5 1.19039 -0.00000 0.00000 -0.00000 -0.00000 1.19039 D6 -0.92768 0.00000 0.00000 0.00000 0.00000 -0.92768 D7 -3.03117 -0.00000 0.00000 -0.00000 -0.00000 -3.03118 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03829 D13 0.10624 0.00000 0.00000 0.00000 0.00000 0.10624 D14 -1.58771 0.00000 0.00000 0.00000 0.00000 -1.58770 D15 2.55530 0.00000 0.00000 0.00000 0.00000 2.55530 D16 0.50304 0.00000 0.00000 0.00000 0.00000 0.50304 D17 1.42464 0.00000 0.00000 0.00000 0.00000 1.42464 D18 -0.71554 0.00000 0.00000 0.00000 0.00000 -0.71554 D19 -2.76780 0.00000 0.00000 0.00000 0.00000 -2.76780 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88151 D31 3.00795 -0.00000 0.00000 -0.00000 -0.00000 3.00795 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09914 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05253 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99811 -0.00000 0.00000 -0.00000 -0.00000 0.99811 D55 3.09736 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08688 -0.00000 0.00000 -0.00000 -0.00000 -1.08688 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 -0.00000 0.00000 -0.00000 -0.00000 -1.10011 D62 0.99884 -0.00000 0.00000 -0.00000 -0.00000 0.99884 D63 2.33642 0.00001 0.00000 0.00001 0.00001 2.33642 D64 -0.80270 0.00001 0.00000 0.00001 0.00001 -0.80270 D65 -1.81506 0.00001 0.00000 0.00001 0.00001 -1.81506 D66 1.32900 0.00001 0.00000 0.00000 0.00000 1.32901 D67 0.27386 0.00001 0.00000 0.00001 0.00001 0.27386 D68 -2.86526 0.00001 0.00000 0.00001 0.00001 -2.86526 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01432 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09576 0.00000 0.00000 0.00000 0.00000 3.09576 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84695 0.00000 0.00000 0.00000 0.00000 2.84695 D74 -0.29410 0.00000 0.00000 0.00000 0.00000 -0.29410 D75 -0.30943 0.00000 0.00000 0.00000 0.00000 -0.30943 D76 2.83270 0.00000 0.00000 0.00000 0.00000 2.83270 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00327 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 0.00000 0.00000 0.00000 0.00000 -3.11080 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13727 D97 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02886 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.969376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998176 7.962416 6.676473 2 9 0 -2.063674 10.764378 2.812178 3 9 0 2.428667 9.543637 0.019537 4 8 0 1.047159 8.399639 4.456299 5 7 0 1.088519 11.116605 5.117339 6 7 0 2.051196 10.815279 6.012560 7 7 0 2.795070 12.356837 4.528851 8 7 0 -0.522761 7.365070 6.468778 9 7 0 3.816590 4.331581 11.958718 10 6 0 3.048236 11.587064 5.618447 11 6 0 1.553227 12.026075 4.237391 12 6 0 -0.156485 10.396675 5.118916 13 6 0 -0.093854 9.162108 4.175719 14 6 0 -1.386145 8.299170 4.349945 15 6 0 -1.353994 7.073012 3.430664 16 6 0 -1.511815 7.858357 5.779727 17 6 0 -2.203221 7.295991 8.044144 18 6 0 -0.885433 7.047530 7.757190 19 6 0 3.018756 4.799776 11.244387 20 6 0 0.115820 6.480829 8.667226 21 6 0 -0.086217 6.465190 10.054470 22 6 0 0.860448 5.913018 10.902555 23 6 0 2.039251 5.370103 10.372012 24 6 0 2.256447 5.391564 8.987930 25 6 0 1.301223 5.942802 8.147456 26 6 0 0.035733 9.647545 2.741043 27 6 0 1.180545 9.352672 2.001518 28 6 0 1.317747 9.841489 0.709737 29 6 0 0.344600 10.630134 0.110810 30 6 0 -0.802648 10.931960 0.838618 31 6 0 -0.936627 10.440001 2.127645 32 1 0 3.993512 11.599412 6.142975 33 1 0 0.957433 12.408754 3.420649 34 1 0 0.910660 8.008349 5.338702 35 1 0 -2.250719 8.920977 4.100077 36 1 0 -2.741549 7.100565 8.960735 37 1 0 -0.982259 6.908768 10.478261 38 1 0 0.702979 5.905932 11.976356 39 1 0 3.172292 4.973720 8.582249 40 1 0 1.461375 5.956993 7.074657 41 1 0 1.963304 8.752770 2.449039 42 1 0 0.489122 10.996805 -0.899719 43 1 0 -1.595790 11.543703 0.421452 44 1 0 -0.966562 11.065649 4.822991 45 1 0 -0.324987 10.071884 6.147434 46 1 0 -0.460709 6.479589 3.636559 47 1 0 -2.237336 6.447848 3.586629 48 1 0 -1.328307 7.382787 2.382625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863853 0.000000 3 F 8.733022 5.428644 0.000000 4 O 4.635199 4.239388 4.785619 0.000000 5 N 5.392669 3.920989 5.500710 2.796532 0.000000 6 N 5.837445 5.213175 6.138068 3.043905 1.348690 7 N 7.581881 5.393541 5.327500 4.326647 2.190163 8 N 2.554924 5.224981 7.419554 2.754097 4.300770 9 N 9.355539 12.633985 13.100988 8.972465 10.014159 10 C 7.128576 5.889277 5.992266 3.938855 2.076760 11 C 6.570976 4.087185 4.971839 3.668115 1.348110 12 C 4.053000 3.015562 5.780514 2.424041 1.438171 13 C 4.015983 2.882135 4.876733 1.400713 2.470772 14 C 2.850400 2.983458 5.903721 2.437698 3.827635 15 C 3.745617 3.809509 5.661122 2.928720 5.016113 16 C 1.739037 4.189971 7.179649 2.931347 4.220980 17 C 1.716566 6.278746 9.534181 4.965444 5.830851 18 C 2.543354 6.297329 8.779811 4.056968 5.236666 19 C 8.189725 11.511287 12.200396 7.932487 9.009376 20 C 3.981854 7.574996 9.461108 4.720289 5.919311 21 C 4.704472 8.651251 10.793579 6.030435 6.884106 22 C 6.078550 9.876253 11.579325 6.911755 7.784475 23 C 6.764078 10.152994 11.168874 6.719969 7.844600 24 C 6.289926 9.255836 9.884404 5.571945 7.008682 25 C 4.972672 7.939479 8.961038 4.441310 5.999591 26 C 5.247082 2.379052 3.625400 2.349969 2.985511 27 C 6.422595 3.629743 2.350005 2.636668 3.581658 28 C 7.600003 4.087296 1.341356 4.023540 4.594064 29 C 7.835738 3.621490 2.352051 4.934772 5.084821 30 C 6.907900 2.348022 3.611057 4.787698 4.681673 31 C 5.574967 1.357954 4.070970 3.677108 3.673865 32 H 7.899118 6.962829 6.646160 4.665235 3.118335 33 H 6.783594 3.493035 4.684121 4.141693 2.136724 34 H 4.131675 4.777623 5.740642 0.974872 3.121200 35 H 2.848745 2.256501 6.239805 3.357780 4.123847 36 H 2.454892 7.189422 10.613423 6.027590 6.750532 37 H 4.430315 8.648932 11.312023 6.527271 7.122745 38 H 6.783541 10.735037 12.616513 7.930214 8.622404 39 H 7.116105 9.707769 9.734328 5.768585 7.354097 40 H 4.905901 7.328414 7.973355 3.604705 5.530978 41 H 6.565983 4.516081 2.597020 2.234528 3.670530 42 H 8.875103 4.510982 2.592020 5.978596 6.048026 43 H 7.342860 2.557700 4.511990 5.757630 5.425798 44 H 4.146433 2.310365 6.075958 3.361122 2.076679 45 H 3.446111 3.824462 6.738900 2.745747 2.037286 46 H 4.228308 4.648496 5.551552 2.575312 5.108301 47 H 3.524192 4.388891 6.639249 3.918382 5.933100 48 H 4.643443 3.487182 4.936427 3.313148 5.221216 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328664 6.299925 0.000000 9 N 8.972834 10.984133 7.627022 0.000000 10 C 1.321009 1.357890 5.594668 9.665994 0.000000 11 C 2.205726 1.317773 5.569002 11.133146 2.082090 12 C 2.418199 3.591948 3.338700 9.967627 3.454966 13 C 3.272339 4.321676 2.944728 9.959952 4.223104 14 C 4.572790 5.829170 2.471321 10.035120 5.664192 15 C 5.680323 6.807317 3.163286 10.343021 6.674031 16 C 4.636017 6.352187 1.302441 8.888756 5.892651 17 C 5.883263 7.934252 2.304452 7.768510 7.202438 18 C 5.085613 7.221982 1.375634 6.865729 6.376154 19 C 8.030844 10.112252 6.475301 1.168766 8.815858 20 C 5.438785 7.670202 2.454148 5.398971 6.630818 21 C 6.311010 8.575884 3.722572 4.838424 7.465701 22 C 7.025816 9.267668 4.866221 3.514997 8.056241 23 C 6.975307 9.139379 5.077306 2.599058 7.890819 24 C 6.189640 8.287855 4.238496 3.518976 7.096800 25 C 5.372269 7.514369 2.857923 4.842398 6.426946 26 C 4.016032 4.260336 4.406542 11.292470 4.595254 27 C 4.357260 4.244893 5.177666 11.458880 4.643593 28 C 5.441153 4.805735 6.533504 12.772740 5.489723 29 C 6.146332 5.339044 7.199771 13.859993 6.209623 30 C 5.909968 5.347118 6.670813 13.731679 6.172944 31 C 4.915333 4.833799 5.335909 12.512229 5.420387 32 H 2.098681 2.148337 6.199397 9.309969 1.081124 33 H 3.233185 2.146560 6.076249 12.096037 3.142761 34 H 3.103831 4.807932 1.935348 8.110959 4.177881 35 H 5.074687 6.119556 3.319251 10.937689 6.123103 36 H 6.742495 8.827465 3.347064 7.724272 8.051160 37 H 6.663720 8.907590 4.061442 5.644697 7.858062 38 H 7.841316 10.072555 5.827945 3.489050 8.842991 39 H 6.479504 8.431059 4.882492 3.496857 7.248160 40 H 5.007882 7.015546 2.507303 5.660658 6.027966 41 H 4.118295 4.243436 4.925903 10.649675 4.388103 42 H 7.088909 6.052805 8.276965 14.860574 7.027372 43 H 6.715028 6.067253 7.428493 14.642987 6.969764 44 H 3.253402 3.987927 4.074292 10.915348 4.125922 45 H 2.493406 4.192324 2.732987 9.158317 3.735536 46 H 5.545562 6.777782 2.968062 9.600394 6.505911 47 H 6.584156 7.818506 3.476758 10.546112 7.647032 48 H 6.031539 6.808061 4.164836 11.290765 6.877544 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304389 1.554895 0.000000 14 C 4.747883 2.550080 1.563660 0.000000 15 C 5.799619 3.915477 2.550957 1.532833 0.000000 16 C 5.398441 2.952398 2.506636 1.501461 2.481888 17 C 7.139745 4.728671 4.785032 3.914216 4.696286 18 C 6.566731 4.325347 4.233789 3.664237 4.351899 19 C 10.171783 8.884190 8.870420 8.898441 9.238117 20 C 7.241500 5.291361 5.235155 4.919469 5.471070 21 C 8.212772 6.310405 6.467854 6.131468 6.771374 22 C 9.070492 7.388357 7.531109 7.326499 7.878990 23 C 9.064864 7.594913 7.571227 7.521838 7.911783 24 C 8.190170 6.770720 6.549679 6.575223 6.837087 25 C 7.235906 5.579781 5.299516 5.214931 5.529528 26 C 3.193627 2.500484 1.520111 2.535432 3.005851 27 C 3.505012 3.549051 2.527362 3.634952 3.696376 28 C 4.155985 4.682142 3.803578 4.789666 4.712336 29 C 4.520852 5.038523 4.344056 5.138009 5.153617 30 C 4.277721 4.361767 3.843307 4.427355 4.681257 31 C 3.628503 3.091635 2.556929 3.118308 3.634374 32 H 3.125425 4.440467 5.149477 6.561041 7.512706 33 H 1.080963 2.858912 3.495145 4.821267 5.814889 34 H 4.215199 2.625111 1.921650 2.517445 3.105498 35 H 4.912280 2.757088 2.171620 1.093877 2.160372 36 H 8.063233 5.683878 5.844367 4.953095 5.701557 37 H 8.459550 6.447479 6.751951 6.297031 7.059305 38 H 9.903063 8.241962 8.490439 8.261608 8.866908 39 H 8.440075 7.244576 6.901290 7.053394 7.171688 40 H 6.700170 5.114018 4.592967 4.584564 4.738194 41 H 3.752451 3.784728 2.716777 3.877886 3.845730 42 H 5.346178 6.082839 5.428263 6.192966 6.127434 43 H 4.970954 5.045140 4.692795 5.099412 5.394525 44 H 2.759472 1.091477 2.191814 2.837820 4.246154 45 H 3.315843 1.091664 2.183752 2.738528 4.175276 46 H 5.931311 4.199226 2.760649 2.162459 1.092017 47 H 6.775579 4.719225 3.508382 2.175907 1.093365 48 H 5.770920 4.236033 2.811590 2.171048 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227141 1.371365 0.000000 19 C 7.729392 6.613750 5.696985 0.000000 20 C 3.589488 2.535877 1.466909 4.230218 0.000000 21 C 4.716638 3.035350 2.501072 3.718919 1.401966 22 C 5.971209 4.412391 3.772073 2.452438 2.423546 23 C 6.315897 5.208318 4.266712 1.430295 2.799928 24 C 5.529687 4.940265 3.758770 2.454165 2.423146 25 C 4.145923 3.758048 2.480766 3.721211 1.401719 26 C 3.850935 6.218167 5.724540 10.232602 6.719683 27 C 4.874079 7.224482 6.535267 10.466065 7.335720 28 C 6.135474 8.524688 7.894733 11.802167 8.721255 29 C 6.577662 8.974724 8.533180 12.849152 9.512166 30 C 5.862125 8.191549 7.934878 12.668340 9.052251 31 C 4.509261 6.818653 6.572919 11.426819 7.716787 32 H 6.666039 7.780319 6.865087 8.556261 6.899871 33 H 5.689336 7.583322 7.137539 11.106596 7.960852 34 H 2.466858 4.186063 3.161994 7.043871 3.747553 35 H 2.120463 4.265970 4.329929 9.787381 5.693301 36 H 3.493609 1.080799 2.212804 6.609827 2.938499 37 H 4.822694 2.750567 2.726327 4.587256 2.160731 38 H 6.864072 5.083361 4.650555 2.668742 3.409634 39 H 6.173825 5.880361 4.631041 2.672230 3.408903 40 H 3.759241 4.020210 2.676309 4.599047 2.149697 41 H 4.895907 7.126523 6.260959 9.700427 6.873191 42 H 7.646477 10.046761 9.613961 13.866562 10.585831 43 H 6.503840 8.747425 8.633263 13.561361 9.826244 44 H 3.391072 5.110330 4.976081 9.817243 6.080318 45 H 2.538400 3.851085 3.471618 8.059446 4.409006 46 H 2.756627 4.809331 4.181214 8.532731 5.063595 47 H 2.706584 4.537615 4.425025 9.433128 5.599187 48 H 3.435133 5.729380 5.403192 10.202927 6.511162 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788952 2.426214 1.401184 0.000000 25 C 2.415488 2.790294 2.412740 1.386619 0.000000 26 C 7.976745 9.013164 8.974534 7.878359 6.675020 27 C 8.648253 9.547887 9.309318 8.102957 7.029533 28 C 10.034667 10.933231 10.671149 9.445183 8.397601 29 C 10.789288 11.788937 11.654699 10.483369 9.352748 30 C 10.266316 11.368311 11.397203 10.318205 9.095993 31 C 8.908248 10.036041 10.125676 9.096481 7.840339 32 H 7.635720 8.050141 7.778700 7.046172 6.577507 33 H 8.967872 9.908729 9.951602 9.051133 8.016822 34 H 5.060985 5.945535 5.793812 4.687811 3.508294 35 H 6.794907 8.062312 8.387473 7.527444 6.153625 36 H 2.941216 4.260905 5.276575 5.282177 4.283205 37 H 1.085934 2.137080 3.392388 3.874560 3.402945 38 H 2.151568 1.085309 2.155611 3.407129 3.875530 39 H 3.874248 3.407452 2.155030 1.085331 2.151526 40 H 3.395966 3.875029 3.398665 2.147664 1.084780 41 H 8.202203 8.985678 8.615201 7.358039 6.387975 42 H 11.868479 12.855989 12.693092 11.502512 10.394895 43 H 10.993868 12.148713 12.261341 11.228227 9.972658 44 H 7.021937 8.176104 8.500929 7.741431 6.514483 45 H 5.322611 6.427488 6.748587 6.052902 4.867645 46 H 6.428844 7.406832 7.269600 6.099501 4.872447 47 H 6.816200 7.962731 8.092722 7.105201 5.794620 48 H 7.825725 8.918524 8.900654 7.774669 6.497789 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388413 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571978 5.487467 6.306353 7.116254 7.182260 33 H 2.989259 3.376884 3.750962 3.807110 3.456254 34 H 3.193790 3.607886 4.995342 5.875801 5.633266 35 H 2.757306 4.045230 5.007564 5.056792 4.096105 36 H 7.272205 8.299729 9.595286 10.015155 9.187367 37 H 8.270535 9.083258 10.455379 11.094736 10.447060 38 H 9.986785 10.564350 11.950032 12.776451 12.311664 39 H 8.111863 8.151583 9.439860 10.571477 10.548203 40 H 5.867950 6.111158 7.458026 8.460532 8.292424 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937647 4.861634 4.910546 3.989983 45 H 3.451620 4.469062 5.685086 6.099247 5.399205 46 H 3.329317 3.690756 4.799121 5.505129 5.269631 47 H 4.014962 4.757361 5.694903 6.019902 5.451344 48 H 2.667995 3.212479 3.980625 4.301746 3.906009 31 32 33 34 35 31 C 0.000000 32 H 6.463233 0.000000 33 H 3.022467 4.157387 0.000000 34 H 4.431286 4.800684 4.800487 0.000000 35 H 2.815095 7.094918 4.787321 3.515878 0.000000 36 H 7.816694 8.575572 8.517739 5.223200 5.213521 37 H 9.066670 8.096613 9.155443 5.586349 6.807291 38 H 10.965546 8.790430 10.749491 6.965755 8.935916 39 H 9.403476 7.108041 9.318124 4.984430 8.067202 40 H 7.093710 6.254330 7.431753 2.743153 5.604728 41 H 3.370407 5.086283 3.914335 3.164234 4.529041 42 H 3.392303 7.889450 4.569299 6.930113 6.067434 43 H 2.136292 7.998701 4.032672 6.554416 4.565074 44 H 2.767168 5.160387 2.733541 3.624500 2.602168 45 H 4.082685 4.580698 3.813255 2.537528 3.037219 46 H 4.264761 7.234279 6.100224 2.667406 3.062575 47 H 4.444971 8.479209 6.765093 3.926169 2.525901 48 H 3.092731 7.761566 5.618045 3.760677 2.483247 36 37 38 39 40 36 H 0.000000 37 H 2.331260 0.000000 38 H 4.731373 2.467791 0.000000 39 H 6.296050 4.959795 4.299592 0.000000 40 H 4.746538 4.296713 4.960284 2.483323 0.000000 41 H 8.201683 8.749005 10.023107 7.304733 5.428135 42 H 11.083612 12.179304 13.847600 11.549228 9.483442 43 H 9.693997 11.090467 13.060804 11.510772 9.209926 44 H 5.999449 7.018689 8.976674 8.268841 6.087959 45 H 4.752176 5.403090 7.237970 6.644589 4.580738 46 H 5.825349 6.874962 8.440111 6.318717 3.973416 47 H 5.437029 7.020133 8.906551 7.509550 5.107616 48 H 6.734124 8.116882 9.917000 8.030836 5.641842 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423705 5.905350 4.471913 0.000000 45 H 4.544717 7.154062 6.047153 1.775764 0.000000 46 H 3.528937 6.471880 6.104963 4.763975 4.384917 47 H 4.924647 6.946502 6.033047 4.946467 4.832022 48 H 3.565945 5.209410 4.607707 4.432799 4.734097 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342968 0.0740169 0.0660850 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0411831645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9868171741 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001713 -0.000010809 0.000004288 2 9 -0.000000731 -0.000001094 0.000000580 3 9 -0.000000626 0.000001456 0.000001864 4 8 -0.000003077 -0.000006805 0.000001007 5 7 -0.000003282 0.000001447 0.000001499 6 7 0.000000253 -0.000002066 0.000000219 7 7 -0.000002827 -0.000000122 0.000000785 8 7 0.000002069 -0.000001126 -0.000000487 9 7 -0.009857211 0.005783632 -0.008823226 10 6 -0.000000384 0.000000649 0.000001380 11 6 -0.000000366 0.000002235 0.000000047 12 6 0.000000463 -0.000000709 0.000000235 13 6 0.000003141 -0.000001207 -0.000000832 14 6 -0.000000340 -0.000003039 -0.000003384 15 6 -0.000003752 -0.000001446 -0.000000386 16 6 0.000008353 -0.000000359 0.000000309 17 6 -0.000006652 0.000005841 0.000002085 18 6 0.000011096 -0.000005685 0.000000511 19 6 0.009590798 -0.005627352 0.008587116 20 6 -0.000025704 0.000014703 -0.000023314 21 6 0.000018779 -0.000020639 0.000041412 22 6 -0.000128584 0.000059876 0.000057390 23 6 0.000314334 -0.000184486 0.000282997 24 6 0.000024279 0.000002564 -0.000151478 25 6 0.000043262 -0.000015190 0.000015170 26 6 0.000001403 0.000002504 0.000000323 27 6 0.000000303 -0.000001069 0.000000161 28 6 0.000002746 0.000000349 -0.000000660 29 6 0.000000222 0.000000417 0.000000281 30 6 0.000000632 -0.000000152 -0.000000197 31 6 0.000000843 -0.000000193 -0.000000578 32 1 -0.000001278 0.000001207 0.000001277 33 1 -0.000000879 0.000000858 0.000000707 34 1 0.000004123 0.000006626 -0.000001423 35 1 0.000002475 0.000003784 0.000001592 36 1 -0.000001420 -0.000000068 0.000000138 37 1 0.000002350 -0.000004014 0.000003526 38 1 0.000001872 -0.000001400 -0.000005223 39 1 -0.000003567 0.000002196 0.000004362 40 1 0.000004363 -0.000002432 0.000001946 41 1 0.000001085 0.000001135 0.000000198 42 1 0.000000887 0.000000596 0.000000329 43 1 0.000000408 -0.000000180 -0.000000206 44 1 -0.000000753 -0.000000966 -0.000001515 45 1 -0.000000896 0.000001563 0.000000717 46 1 0.000000974 -0.000000325 -0.000000276 47 1 0.000000871 -0.000000751 -0.000001648 48 1 0.000001657 0.000000044 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857211 RMS 0.001679369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438171 RMS 0.000895816 Search for a local minimum. Step number 197 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313824 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84223 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04242 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86058 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14719 A41 2.15487 0.00000 0.00000 0.00001 0.00001 2.15488 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11208 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D3 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10440 -0.00000 0.00000 -0.00000 -0.00000 -3.10441 D5 1.19039 -0.00000 0.00000 -0.00001 -0.00001 1.19038 D6 -0.92768 -0.00000 0.00000 -0.00001 -0.00001 -0.92770 D7 -3.03118 -0.00000 0.00000 -0.00001 -0.00001 -3.03119 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03829 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10624 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58770 0.00000 0.00000 0.00001 0.00001 -1.58770 D15 2.55530 0.00000 0.00000 0.00001 0.00001 2.55531 D16 0.50304 0.00000 0.00000 0.00001 0.00001 0.50305 D17 1.42464 0.00000 0.00000 0.00000 0.00000 1.42465 D18 -0.71554 0.00000 0.00000 0.00000 0.00000 -0.71553 D19 -2.76780 0.00000 0.00000 0.00000 0.00000 -2.76779 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01401 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00795 0.00000 0.00000 0.00000 0.00000 3.00795 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09914 0.00000 0.00000 0.00000 0.00000 1.09914 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15162 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99811 0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 0.00000 0.00000 0.00001 0.00001 3.09736 D56 -1.08688 0.00000 0.00000 0.00001 0.00001 -1.08688 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 0.00000 0.00000 0.00000 0.00000 -1.10011 D62 0.99884 0.00000 0.00000 0.00000 0.00000 0.99884 D63 2.33642 0.00001 0.00000 0.00002 0.00002 2.33644 D64 -0.80270 0.00000 0.00000 0.00001 0.00001 -0.80268 D65 -1.81506 0.00001 0.00000 0.00002 0.00002 -1.81504 D66 1.32901 0.00000 0.00000 0.00002 0.00002 1.32902 D67 0.27386 0.00001 0.00000 0.00002 0.00002 0.27389 D68 -2.86526 0.00000 0.00000 0.00001 0.00001 -2.86524 D69 -0.01432 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09576 0.00000 0.00000 0.00000 0.00000 3.09576 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84695 0.00001 0.00000 0.00003 0.00003 2.84698 D74 -0.29410 0.00001 0.00000 0.00003 0.00003 -0.29408 D75 -0.30943 0.00001 0.00000 0.00003 0.00003 -0.30940 D76 2.83270 0.00001 0.00000 0.00003 0.00003 2.83273 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00327 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 -0.00000 0.00000 -0.00000 -0.00000 -3.11080 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01951 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13727 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00405 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02886 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033032 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997633 7.961935 6.677080 2 9 0 -2.063595 10.763999 2.812783 3 9 0 2.428556 9.543569 0.019704 4 8 0 1.047536 8.399455 4.456591 5 7 0 1.088781 11.116414 5.117649 6 7 0 2.051554 10.815131 6.012783 7 7 0 2.795206 12.356750 4.529025 8 7 0 -0.522183 7.364771 6.469213 9 7 0 3.799111 4.342418 11.942216 10 6 0 3.048515 11.586978 5.618591 11 6 0 1.553359 12.025923 4.237669 12 6 0 -0.156176 10.396411 5.119329 13 6 0 -0.093552 9.161854 4.176117 14 6 0 -1.385778 8.298835 4.350449 15 6 0 -1.353632 7.072684 3.431156 16 6 0 -1.511311 7.857994 5.780235 17 6 0 -2.202562 7.295558 8.044689 18 6 0 -0.884768 7.047195 7.757638 19 6 0 3.019272 4.799973 11.244105 20 6 0 0.116558 6.480565 8.667587 21 6 0 -0.085467 6.464892 10.054907 22 6 0 0.861183 5.912827 10.902953 23 6 0 2.040162 5.369959 10.372229 24 6 0 2.257341 5.391469 8.987942 25 6 0 1.302021 5.942641 8.147656 26 6 0 0.035877 9.647305 2.741434 27 6 0 1.180638 9.352509 2.001798 28 6 0 1.317685 9.841345 0.710009 29 6 0 0.344430 10.629932 0.111181 30 6 0 -0.802769 10.931679 0.839099 31 6 0 -0.936593 10.439703 2.128135 32 1 0 3.993836 11.599375 6.143035 33 1 0 0.957471 12.408578 3.420984 34 1 0 0.911150 8.008161 5.339001 35 1 0 -2.250409 8.920595 4.100659 36 1 0 -2.740822 7.100085 8.961313 37 1 0 -0.981534 6.908386 10.478721 38 1 0 0.703757 5.905702 11.976750 39 1 0 3.173186 4.973723 8.582186 40 1 0 1.462077 5.956897 7.074846 41 1 0 1.963478 8.752655 2.449241 42 1 0 0.488831 10.996620 -0.899360 43 1 0 -1.595989 11.543374 0.422014 44 1 0 -0.966321 11.065336 4.823479 45 1 0 -0.324566 10.071604 6.147861 46 1 0 -0.460296 6.479311 3.636971 47 1 0 -2.236925 6.447467 3.587185 48 1 0 -1.328048 7.382473 2.383119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863824 0.000000 3 F 8.733027 5.428642 0.000000 4 O 4.635233 4.239376 4.785623 0.000000 5 N 5.392712 3.920978 5.500717 2.796528 0.000000 6 N 5.837491 5.213163 6.138078 3.043892 1.348692 7 N 7.581921 5.393542 5.327514 4.326637 2.190159 8 N 2.554930 5.224958 7.419582 2.754130 4.300786 9 N 9.328359 12.607719 13.079629 8.947921 9.990378 10 C 7.128621 5.889271 5.992279 3.938840 2.076760 11 C 6.571016 4.087188 4.971849 3.668113 1.348110 12 C 4.053041 3.015547 5.780515 2.424042 1.438167 13 C 4.016006 2.882120 4.876731 1.400714 2.470769 14 C 2.850402 2.983435 5.903716 2.437706 3.827635 15 C 3.745602 3.809493 5.661115 2.928728 5.016113 16 C 1.739048 4.189946 7.179654 2.931367 4.220995 17 C 1.716552 6.278713 9.534212 4.965498 5.830904 18 C 2.543335 6.297290 8.779842 4.057008 5.236696 19 C 8.188947 11.510531 12.199911 7.931856 9.008756 20 C 3.981803 7.574932 9.461142 4.720311 5.919322 21 C 4.704419 8.651224 10.793695 6.030536 6.884187 22 C 6.078429 9.876186 11.579468 6.911847 7.784528 23 C 6.764011 10.152916 11.168915 6.719964 7.844584 24 C 6.289843 9.255655 9.884257 5.571781 7.008545 25 C 4.972642 7.939378 8.960991 4.441244 5.999528 26 C 5.247092 2.379049 3.625395 2.349968 2.985512 27 C 6.422609 3.629744 2.350001 2.636672 3.581664 28 C 7.600006 4.087298 1.341352 4.023544 4.594071 29 C 7.835728 3.621492 2.352049 4.934773 5.084825 30 C 6.907882 2.348026 3.611055 4.787697 4.681674 31 C 5.574955 1.357956 4.070966 3.677103 3.673863 32 H 7.899165 6.962823 6.646174 4.665219 3.118336 33 H 6.783630 3.493048 4.684131 4.141698 2.136726 34 H 4.131728 4.777607 5.740638 0.974864 3.121184 35 H 2.848740 2.256471 6.239792 3.357785 4.123843 36 H 2.454884 7.189390 10.613456 6.027647 6.750593 37 H 4.430247 8.648885 11.312115 6.527362 7.122837 38 H 6.783427 10.734970 12.616655 7.930307 8.622473 39 H 7.116028 9.707584 9.734171 5.768410 7.353939 40 H 4.905855 7.328286 7.973289 3.604607 5.530876 41 H 6.566010 4.516080 2.597016 2.234537 3.670539 42 H 8.875088 4.510986 2.592019 5.978597 6.048031 43 H 7.342831 2.557706 4.511988 5.757627 5.425797 44 H 4.146464 2.310349 6.075954 3.361123 2.076677 45 H 3.446166 3.824444 6.738903 2.745749 2.037281 46 H 4.228299 4.648484 5.551556 2.575323 5.108304 47 H 3.524166 4.388871 6.639238 3.918393 5.933103 48 H 4.643424 3.487170 4.936410 3.313146 5.221210 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328676 6.299941 0.000000 9 N 8.950316 10.963245 7.600129 0.000000 10 C 1.321009 1.357891 5.594682 9.645480 0.000000 11 C 2.205730 1.317771 5.569021 11.110342 2.082092 12 C 2.418193 3.591941 3.338711 9.942179 3.454960 13 C 3.272330 4.321670 2.944744 9.934389 4.223096 14 C 4.572784 5.829168 2.471322 10.008559 5.664188 15 C 5.680317 6.807314 3.163292 10.317135 6.674025 16 C 4.636027 6.352198 1.302434 8.861708 5.892662 17 C 5.883327 7.934308 2.304472 7.741565 7.202503 18 C 5.085651 7.222017 1.375632 6.838511 6.376195 19 C 8.030276 10.111744 6.474541 1.142307 8.815367 20 C 5.438810 7.670227 2.454110 5.371785 6.630852 21 C 6.311117 8.575992 3.722594 4.812149 7.465822 22 C 7.025905 9.267769 4.866199 3.489652 8.056357 23 C 6.975299 9.139386 5.077245 2.571887 7.890829 24 C 6.189509 8.287724 4.238357 3.493609 7.096676 25 C 5.372209 7.514311 2.857856 4.816104 6.426892 26 C 4.016030 4.260337 4.406556 11.267571 4.595253 27 C 4.357265 4.244899 5.177692 11.435442 4.643598 28 C 5.441161 4.805749 6.533526 12.749830 5.489734 29 C 6.146339 5.339060 7.199783 13.836223 6.209636 30 C 5.909970 5.347131 6.670813 13.706746 6.172952 31 C 4.915329 4.833805 5.335907 12.486792 5.420388 32 H 2.098681 2.148339 6.199410 9.291493 1.081124 33 H 3.233189 2.146558 6.076271 12.072666 3.142764 34 H 3.103802 4.807906 1.935400 8.085817 4.177850 35 H 5.074680 6.119550 3.319248 10.910840 6.123096 36 H 6.742571 8.827531 3.347085 7.698132 8.051237 37 H 6.663849 8.907711 4.061459 5.619660 7.858205 38 H 7.841426 10.072675 5.827931 3.467891 8.843131 39 H 6.479347 8.430900 4.882368 3.475648 7.248005 40 H 5.007784 7.015451 2.507227 5.635562 6.027875 41 H 4.118301 4.243440 4.925942 10.627150 4.388106 42 H 7.088918 6.052824 8.276976 14.837197 7.027388 43 H 6.715029 6.067267 7.428486 14.617659 6.969773 44 H 3.253401 3.987924 4.074295 10.889600 4.125920 45 H 2.493396 4.192314 2.732996 9.132516 3.735526 46 H 5.545558 6.777783 2.968074 9.575278 6.505907 47 H 6.584153 7.818506 3.476762 10.520053 7.647029 48 H 6.031527 6.808052 4.164840 11.265258 6.877532 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304390 1.554896 0.000000 14 C 4.747887 2.550083 1.563663 0.000000 15 C 5.799624 3.915481 2.550961 1.532834 0.000000 16 C 5.398457 2.952414 2.506648 1.501462 2.481884 17 C 7.139796 4.728712 4.785063 3.914219 4.696280 18 C 6.566763 4.325364 4.233804 3.664227 4.351889 19 C 10.171204 8.883494 8.869730 8.897696 9.237406 20 C 7.241516 5.291348 5.235145 4.919431 5.471039 21 C 8.212860 6.310449 6.467908 6.131476 6.771391 22 C 9.070560 7.388359 7.531136 7.326471 7.878987 23 C 9.064858 7.594872 7.571196 7.521783 7.911739 24 C 8.190034 6.770574 6.549515 6.575062 6.836920 25 C 7.235846 5.579710 5.299440 5.214853 5.529454 26 C 3.193633 2.500486 1.520109 2.535430 3.005849 27 C 3.505022 3.549056 2.527365 3.634952 3.696375 28 C 4.155997 4.682144 3.803578 4.789661 4.712331 29 C 4.520864 5.038520 4.344053 5.137998 5.153607 30 C 4.277731 4.361761 3.843301 4.427341 4.681245 31 C 3.628511 3.091629 2.556922 3.118295 3.634364 32 H 3.125427 4.440461 5.149467 6.561035 7.512698 33 H 1.080963 2.858916 3.495153 4.821277 5.814900 34 H 4.215184 2.625106 1.921648 2.517461 3.105516 35 H 4.912279 2.757088 2.171620 1.093877 2.160375 36 H 8.063292 5.683925 5.844401 4.953101 5.701551 37 H 8.459645 6.447528 6.751996 6.297022 7.059294 38 H 9.903146 8.241977 8.490471 8.261581 8.866898 39 H 8.439916 7.244417 6.901120 7.053235 7.171530 40 H 6.700073 5.113910 4.592859 4.584463 4.738109 41 H 3.752460 3.784738 2.716785 3.877894 3.845735 42 H 5.346190 6.082836 5.428260 6.192955 6.127422 43 H 4.970963 5.045132 4.692787 5.099395 5.394510 44 H 2.759472 1.091477 2.191814 2.837821 4.246156 45 H 3.315840 1.091665 2.183755 2.738535 4.175283 46 H 5.931319 4.199232 2.760655 2.162460 1.092017 47 H 6.775585 4.719231 3.508388 2.175910 1.093365 48 H 5.770918 4.236030 2.811587 2.171045 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227123 1.371373 0.000000 19 C 7.728619 6.612998 5.696225 0.000000 20 C 3.589438 2.535849 1.466877 4.229490 0.000000 21 C 4.716629 3.035304 2.501080 3.718272 1.402040 22 C 5.971151 4.412273 3.772021 2.451974 2.423563 23 C 6.315829 5.208270 4.266664 1.429583 2.799912 24 C 5.529545 4.940244 3.758713 2.453707 2.423161 25 C 4.145853 3.758070 2.480766 3.720569 1.401790 26 C 3.850940 6.218186 5.724550 10.231944 6.719676 27 C 4.874089 7.224515 6.535294 10.465485 7.335738 28 C 6.135479 8.524712 7.894755 11.801610 8.721272 29 C 6.577659 8.974730 8.533185 12.848548 9.512163 30 C 5.862115 8.191540 7.934868 12.667674 9.052226 31 C 4.509253 6.818647 6.572907 11.426125 7.716756 32 H 6.666048 7.780390 6.865134 8.555849 6.899917 33 H 5.689355 7.583365 7.137565 11.105994 7.960861 34 H 2.466892 4.186138 3.162054 7.043216 3.747587 35 H 2.120463 4.265960 4.329908 9.786617 5.693251 36 H 3.493620 1.080802 2.212818 6.609109 2.938486 37 H 4.822675 2.750513 2.726339 4.586683 2.160797 38 H 6.864020 5.083256 4.650518 2.668523 3.409668 39 H 6.173692 5.880348 4.630999 2.672019 3.408936 40 H 3.759153 4.020223 2.676311 4.598483 2.149762 41 H 4.895927 7.126575 6.261005 9.699898 6.873233 42 H 7.646471 10.046764 9.613966 13.865976 10.585830 43 H 6.503824 8.747403 8.633241 13.560669 9.826206 44 H 3.391082 5.110353 4.976082 9.816524 6.080288 45 H 2.538421 3.851138 3.471637 8.058725 4.408987 46 H 2.756625 4.809337 4.181216 8.532060 5.063581 47 H 2.706579 4.537597 4.425007 9.432405 5.599148 48 H 3.435128 5.729372 5.403181 10.202233 6.511133 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789157 2.426590 1.401385 0.000000 25 C 2.415673 2.790500 2.412788 1.386545 0.000000 26 C 7.976802 9.013205 8.974514 7.878192 6.674945 27 C 8.648347 9.547985 9.309329 8.102797 7.029473 28 C 10.034759 10.933333 10.671165 9.445026 8.397543 29 C 10.789349 11.788998 11.654696 10.483206 9.352679 30 C 10.266344 11.368323 11.397173 10.318034 9.095913 31 C 8.908269 10.036037 10.125634 9.096308 7.840254 32 H 7.635860 8.050289 7.778724 7.046062 6.577461 33 H 8.967946 9.908780 9.951592 9.050994 8.016762 34 H 5.061096 5.945627 5.793804 4.687651 3.508232 35 H 6.794889 8.062251 8.387408 7.527289 6.153548 36 H 2.941144 4.260750 5.276535 5.282207 4.283257 37 H 1.085930 2.136988 3.392454 3.874761 3.403110 38 H 2.151523 1.085299 2.155803 3.407497 3.875726 39 H 3.874443 3.407820 2.155227 1.085321 2.151483 40 H 3.396132 3.875232 3.398737 2.147577 1.084777 41 H 8.202328 8.985818 8.615234 7.357889 6.387929 42 H 11.868543 12.856056 12.693095 11.502350 10.394828 43 H 10.993875 12.148698 12.261299 11.228055 9.972573 44 H 7.021953 8.176070 8.500875 7.741286 6.514409 45 H 5.322645 6.427467 6.748533 6.052765 4.867576 46 H 6.428888 7.406869 7.269570 6.099331 4.872376 47 H 6.816194 7.962699 8.092671 7.105050 5.794556 48 H 7.825745 8.918529 8.900614 7.774496 6.497712 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571975 5.487471 6.306364 7.116267 7.182268 33 H 2.989273 3.376899 3.750977 3.807125 3.456270 34 H 3.193784 3.607883 4.995338 5.875795 5.633258 35 H 2.757300 4.045225 5.007553 5.056773 4.096083 36 H 7.272227 8.299765 9.595312 10.015160 9.187357 37 H 8.270576 9.083333 10.455448 11.094773 10.447065 38 H 9.986828 10.564448 11.950132 12.776510 12.311675 39 H 8.111687 8.151412 9.439693 10.571305 10.548026 40 H 5.867847 6.111072 7.457945 8.460439 8.292317 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937650 4.861633 4.910540 3.989975 45 H 3.451622 4.469068 5.685089 6.099245 5.399199 46 H 3.329319 3.690762 4.799125 5.505128 5.269626 47 H 4.014958 4.757358 5.694893 6.019885 5.451325 48 H 2.667986 3.212469 3.980610 4.301730 3.905994 31 32 33 34 35 31 C 0.000000 32 H 6.463234 0.000000 33 H 3.022484 4.157389 0.000000 34 H 4.431277 4.800650 4.800480 0.000000 35 H 2.815076 7.094911 4.787325 3.515891 0.000000 36 H 7.816688 8.575658 8.517788 5.223279 5.213513 37 H 9.066671 8.096781 9.155518 5.586455 6.807254 38 H 10.965543 8.790606 10.749553 6.965849 8.935854 39 H 9.403297 7.107896 9.317965 4.984262 8.067049 40 H 7.093597 6.254249 7.431657 2.743057 5.604628 41 H 3.370408 5.086284 3.914347 3.164235 4.529043 42 H 3.392302 7.889467 4.569313 6.930107 6.067413 43 H 2.136292 7.998711 4.032687 6.554407 4.565048 44 H 2.767162 5.160386 2.733545 3.624497 2.602165 45 H 4.082679 4.580688 3.813256 2.537528 3.037224 46 H 4.264757 7.234273 6.100240 2.667424 3.062577 47 H 4.444957 8.479204 6.765104 3.926194 2.525906 48 H 3.092719 7.761552 5.618051 3.760683 2.483246 36 37 38 39 40 36 H 0.000000 37 H 2.331173 0.000000 38 H 4.731230 2.467726 0.000000 39 H 6.296081 4.959987 4.299969 0.000000 40 H 4.746577 4.296852 4.960478 2.483264 0.000000 41 H 8.201738 8.749113 10.023247 7.304570 5.428065 42 H 11.083614 12.179341 13.847665 11.549059 9.483352 43 H 9.693972 11.090448 13.060785 11.510594 9.209814 44 H 5.999478 7.018705 8.976651 8.268684 6.087850 45 H 4.752235 5.403139 7.237965 6.644442 4.580635 46 H 5.825356 6.874979 8.440140 6.318555 3.973339 47 H 5.437010 7.020094 8.906510 7.509412 5.107549 48 H 6.734115 8.116871 9.916997 8.030667 5.641752 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423712 5.905343 4.471902 0.000000 45 H 4.544729 7.154060 6.047144 1.775764 0.000000 46 H 3.528949 6.471879 6.104956 4.763978 4.384924 47 H 4.924652 6.946483 6.033024 4.946471 4.832034 48 H 3.565939 5.209393 4.607692 4.432796 4.734098 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344433 0.0740712 0.0661377 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9277119308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8733649970 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000228 -0.000343 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002927 0.000005021 -0.000028795 2 9 0.000002131 0.000000799 -0.000004380 3 9 0.000007244 -0.000000209 -0.000003862 4 8 0.000001531 0.000003579 -0.000013161 5 7 0.000003817 0.000003881 0.000002469 6 7 -0.000000911 0.000002740 -0.000004658 7 7 0.000005689 0.000003971 0.000001096 8 7 -0.000005759 0.000011682 0.000003889 9 7 0.035483319 -0.020813678 0.031760345 10 6 -0.000003259 0.000001126 -0.000000947 11 6 -0.000004113 -0.000003345 0.000004265 12 6 -0.000005795 -0.000004550 0.000002089 13 6 -0.000001484 -0.000010548 0.000001528 14 6 0.000001237 -0.000006556 -0.000000763 15 6 -0.000001858 0.000004195 -0.000003545 16 6 -0.000023513 0.000008070 -0.000000226 17 6 0.000028680 -0.000006549 -0.000005053 18 6 -0.000042216 0.000007284 -0.000007353 19 6 -0.034526954 0.020256568 -0.030905916 20 6 0.000093238 -0.000048534 0.000083915 21 6 -0.000079513 0.000051644 -0.000152833 22 6 0.000460912 -0.000214145 -0.000206640 23 6 -0.001132716 0.000663837 -0.001017687 24 6 -0.000087220 -0.000008369 0.000546431 25 6 -0.000144223 0.000078359 -0.000052117 26 6 0.000004588 0.000002914 0.000003510 27 6 -0.000000971 0.000000954 -0.000001402 28 6 -0.000005950 0.000002367 0.000004221 29 6 0.000002134 -0.000000176 -0.000000510 30 6 -0.000000423 0.000000320 0.000000128 31 6 -0.000001789 0.000000007 0.000001236 32 1 -0.000001042 0.000001235 0.000001193 33 1 -0.000001033 0.000000202 0.000000929 34 1 -0.000004973 -0.000004164 0.000015142 35 1 0.000002988 0.000002321 0.000001439 36 1 0.000003226 -0.000001469 -0.000003846 37 1 -0.000013753 0.000006526 -0.000014394 38 1 -0.000011224 0.000002273 0.000018186 39 1 0.000014701 -0.000004074 -0.000013667 40 1 -0.000014764 0.000006595 -0.000006582 41 1 0.000000058 0.000000738 0.000001862 42 1 0.000000895 0.000000652 0.000000013 43 1 0.000000225 -0.000000128 -0.000000358 44 1 -0.000000029 -0.000000564 -0.000001096 45 1 -0.000002097 -0.000001440 -0.000001510 46 1 0.000000822 -0.000000458 0.000000933 47 1 0.000001148 0.000000689 0.000000274 48 1 0.000001924 -0.000001592 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483319 RMS 0.006045007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971214 RMS 0.003224551 Search for a local minimum. Step number 198 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84223 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63510 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86058 -0.00001 0.00000 -0.00001 -0.00001 1.86057 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91282 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91484 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14719 0.00001 0.00000 0.00001 0.00001 2.14720 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11208 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09498 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09779 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D5 1.19038 -0.00000 0.00000 -0.00000 -0.00000 1.19038 D6 -0.92770 0.00000 0.00000 0.00000 0.00000 -0.92770 D7 -3.03119 -0.00000 0.00000 -0.00000 -0.00000 -3.03119 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01231 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04813 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58770 0.00000 0.00000 0.00000 0.00000 -1.58770 D15 2.55531 0.00000 0.00000 0.00000 0.00000 2.55531 D16 0.50305 0.00000 0.00000 0.00000 0.00000 0.50305 D17 1.42465 0.00000 0.00000 0.00000 0.00000 1.42465 D18 -0.71553 0.00000 0.00000 0.00000 0.00000 -0.71553 D19 -2.76779 0.00000 0.00000 0.00000 0.00000 -2.76779 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13222 0.00000 0.00000 0.00000 0.00000 3.13223 D28 0.01401 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88151 D31 3.00795 -0.00000 0.00000 -0.00000 -0.00000 3.00795 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09914 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15162 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99811 D55 3.09736 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08688 -0.00000 0.00000 -0.00000 -0.00000 -1.08688 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12084 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 -0.00000 0.00000 -0.00000 -0.00000 -1.10011 D62 0.99884 -0.00000 0.00000 -0.00000 -0.00000 0.99884 D63 2.33644 0.00001 0.00000 0.00001 0.00001 2.33645 D64 -0.80268 0.00001 0.00000 0.00001 0.00001 -0.80268 D65 -1.81504 0.00001 0.00000 0.00001 0.00001 -1.81503 D66 1.32902 0.00001 0.00000 0.00000 0.00000 1.32903 D67 0.27389 0.00001 0.00000 0.00001 0.00001 0.27389 D68 -2.86524 0.00001 0.00000 0.00001 0.00001 -2.86524 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09576 0.00000 0.00000 0.00000 0.00000 3.09576 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84698 0.00000 0.00000 0.00000 0.00000 2.84698 D74 -0.29408 0.00000 0.00000 0.00000 0.00000 -0.29408 D75 -0.30940 0.00000 0.00000 0.00000 0.00000 -0.30940 D76 2.83273 0.00000 0.00000 0.00000 0.00000 2.83273 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 0.00000 0.00000 0.00000 0.00000 -3.11080 D88 0.01951 0.00000 0.00000 0.00000 0.00000 0.01951 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00405 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00143 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.969183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998189 7.962387 6.676463 2 9 0 -2.063666 10.764395 2.812190 3 9 0 2.428652 9.543623 0.019527 4 8 0 1.047154 8.399625 4.456292 5 7 0 1.088536 11.116590 5.117340 6 7 0 2.051219 10.815250 6.012550 7 7 0 2.795092 12.356814 4.528845 8 7 0 -0.522764 7.365078 6.468781 9 7 0 3.816602 4.331625 11.958729 10 6 0 3.048261 11.587030 5.618434 11 6 0 1.553244 12.026064 4.237394 12 6 0 -0.156473 10.396669 5.118920 13 6 0 -0.093855 9.162104 4.175719 14 6 0 -1.386151 8.299176 4.349947 15 6 0 -1.354013 7.073020 3.430661 16 6 0 -1.511821 7.858356 5.779727 17 6 0 -2.203234 7.295965 8.044135 18 6 0 -0.885440 7.047524 7.757188 19 6 0 3.018765 4.799811 11.244396 20 6 0 0.115816 6.480832 8.667227 21 6 0 -0.086243 6.465152 10.054467 22 6 0 0.860425 5.912990 10.902555 23 6 0 2.039255 5.370127 10.372018 24 6 0 2.256473 5.391628 8.987941 25 6 0 1.301245 5.942855 8.147464 26 6 0 0.035732 9.647545 2.741044 27 6 0 1.180537 9.352664 2.001512 28 6 0 1.317738 9.841483 0.709732 29 6 0 0.344594 10.630138 0.110812 30 6 0 -0.802648 10.931972 0.838625 31 6 0 -0.936625 10.440011 2.127651 32 1 0 3.993542 11.599367 6.142954 33 1 0 0.957445 12.408753 3.420660 34 1 0 0.910659 8.008344 5.338699 35 1 0 -2.250721 8.920991 4.100084 36 1 0 -2.741566 7.100527 8.960721 37 1 0 -0.982308 6.908688 10.478256 38 1 0 0.702938 5.905873 11.976353 39 1 0 3.172338 4.973824 8.582264 40 1 0 1.461414 5.957076 7.074669 41 1 0 1.963293 8.752754 2.449029 42 1 0 0.489115 10.996810 -0.899717 43 1 0 -1.595786 11.543722 0.421465 44 1 0 -0.966546 11.065649 4.823000 45 1 0 -0.324973 10.071876 6.147437 46 1 0 -0.460733 6.479589 3.636550 47 1 0 -2.237360 6.447864 3.586624 48 1 0 -1.328326 7.382800 2.382623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863866 0.000000 3 F 8.733024 5.428644 0.000000 4 O 4.635206 4.239388 4.785619 0.000000 5 N 5.392697 3.920986 5.500712 2.796533 0.000000 6 N 5.837476 5.213172 6.138063 3.043900 1.348690 7 N 7.581909 5.393536 5.327502 4.326649 2.190163 8 N 2.554924 5.224977 7.419554 2.754095 4.300758 9 N 9.355541 12.633972 13.100987 8.972459 10.014125 10 C 7.128606 5.889272 5.992260 3.938852 2.076760 11 C 6.571002 4.087181 4.971846 3.668119 1.348110 12 C 4.053026 3.015561 5.780516 2.424041 1.438171 13 C 4.015994 2.882135 4.876733 1.400713 2.470772 14 C 2.850399 2.983459 5.903719 2.437698 3.827635 15 C 3.745601 3.809509 5.661119 2.928720 5.016113 16 C 1.739037 4.189972 7.179648 2.931348 4.220983 17 C 1.716566 6.278752 9.534184 4.965451 5.830871 18 C 2.543354 6.297329 8.779813 4.056971 5.236667 19 C 8.189727 11.511275 12.200396 7.932482 9.009345 20 C 3.981855 7.574992 9.461110 4.720289 5.919302 21 C 4.704472 8.651259 10.793596 6.030452 6.884128 22 C 6.078551 9.876256 11.579340 6.911767 7.784485 23 C 6.764080 10.152984 11.168875 6.719966 7.844575 24 C 6.289928 9.255815 9.884389 5.571924 7.008625 25 C 4.972674 7.939460 8.961023 4.441288 5.999536 26 C 5.247090 2.379052 3.625400 2.349969 2.985510 27 C 6.422600 3.629743 2.350005 2.636668 3.581659 28 C 7.600007 4.087296 1.341356 4.023540 4.594065 29 C 7.835743 3.621490 2.352051 4.934771 5.084821 30 C 6.907908 2.348022 3.611057 4.787698 4.681672 31 C 5.574976 1.357954 4.070970 3.677108 3.673863 32 H 7.899148 6.962825 6.646151 4.665230 3.118336 33 H 6.783617 3.493030 4.684136 4.141701 2.136724 34 H 4.131684 4.777622 5.740643 0.974872 3.121192 35 H 2.848747 2.256502 6.239804 3.357780 4.123845 36 H 2.454891 7.189430 10.613426 6.027598 6.750557 37 H 4.430314 8.648952 11.312053 6.527301 7.122799 38 H 6.783541 10.735046 12.616537 7.930234 8.622432 39 H 7.116108 9.707739 9.734300 5.768550 7.354013 40 H 4.905905 7.328385 7.973324 3.604657 5.530892 41 H 6.565987 4.516081 2.597020 2.234528 3.670532 42 H 8.875107 4.510982 2.592020 5.978596 6.048026 43 H 7.342868 2.557700 4.511990 5.757630 5.425796 44 H 4.146460 2.310363 6.075960 3.361123 2.076679 45 H 3.446142 3.824462 6.738901 2.745747 2.037286 46 H 4.228291 4.648498 5.551550 2.575313 5.108302 47 H 3.524166 4.388890 6.639245 3.918383 5.933100 48 H 4.643429 3.487182 4.936422 3.313147 5.221215 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328651 6.299916 0.000000 9 N 8.972793 10.984093 7.627022 0.000000 10 C 1.321009 1.357890 5.594657 9.665950 0.000000 11 C 2.205726 1.317773 5.568993 11.133112 2.082090 12 C 2.418199 3.591948 3.338688 9.967601 3.454966 13 C 3.272335 4.321675 2.944724 9.959942 4.223101 14 C 4.572787 5.829170 2.471322 10.035122 5.664190 15 C 5.680320 6.807316 3.163297 10.343039 6.674028 16 C 4.636019 6.352190 1.302440 8.888756 5.892654 17 C 5.883287 7.934274 2.304451 7.768512 7.202462 18 C 5.085616 7.221985 1.375634 6.865730 6.376158 19 C 8.030807 10.112217 6.475301 1.168766 8.815819 20 C 5.438775 7.670194 2.454148 5.398972 6.630809 21 C 6.311038 8.575912 3.722576 4.838424 7.465732 22 C 7.025830 9.267684 4.866223 3.514997 8.056258 23 C 6.975276 9.139352 5.077306 2.599058 7.890788 24 C 6.189568 8.287789 4.238494 3.518976 7.096725 25 C 5.372202 7.514309 2.857920 4.842398 6.426879 26 C 4.016027 4.260333 4.406540 11.292462 4.595248 27 C 4.357255 4.244893 5.177665 11.458876 4.643588 28 C 5.441148 4.805735 6.533503 12.772736 5.489717 29 C 6.146327 5.339042 7.199770 13.859987 6.209618 30 C 5.909964 5.347114 6.670810 13.731669 6.172938 31 C 4.915328 4.833795 5.335906 12.512219 5.420381 32 H 2.098681 2.148337 6.199385 9.309920 1.081124 33 H 3.233185 2.146560 6.076242 12.096007 3.142761 34 H 3.103816 4.807925 1.935349 8.110953 4.177869 35 H 5.074685 6.119554 3.319250 10.937686 6.123101 36 H 6.742526 8.827494 3.347064 7.724276 8.051192 37 H 6.663786 8.907654 4.061449 5.644696 7.858132 38 H 7.841352 10.072592 5.827948 3.489050 8.843033 39 H 6.479398 8.430958 4.882488 3.496857 7.248046 40 H 5.007776 7.015451 2.507296 5.660658 6.027859 41 H 4.118289 4.243439 4.925903 10.649673 4.388098 42 H 7.088904 6.052803 8.276964 14.860568 7.027366 43 H 6.715024 6.067248 7.428490 14.642976 6.969759 44 H 3.253403 3.987926 4.074280 10.915320 4.125922 45 H 2.493408 4.192324 2.732972 9.158288 3.735538 46 H 5.545560 6.777784 2.968075 9.600417 6.505909 47 H 6.584154 7.818506 3.476772 10.546140 7.647030 48 H 6.031534 6.808058 4.164845 11.290782 6.877539 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304391 1.554895 0.000000 14 C 4.747884 2.550080 1.563659 0.000000 15 C 5.799621 3.915477 2.550957 1.532833 0.000000 16 C 5.398444 2.952400 2.506637 1.501461 2.481888 17 C 7.139764 4.728687 4.785039 3.914216 4.696278 18 C 6.566734 4.325347 4.233791 3.664238 4.351902 19 C 10.171752 8.884166 8.870411 8.898442 9.238134 20 C 7.241492 5.291352 5.235153 4.919470 5.471079 21 C 8.212795 6.310420 6.467867 6.131473 6.771378 22 C 9.070503 7.388362 7.531117 7.326504 7.878998 23 C 9.064839 7.594892 7.571220 7.521840 7.911798 24 C 8.190113 6.770677 6.549657 6.575221 6.837108 25 C 7.235854 5.579739 5.299493 5.214929 5.529548 26 C 3.193628 2.500484 1.520111 2.535432 3.005851 27 C 3.505017 3.549052 2.527362 3.634950 3.696374 28 C 4.155990 4.682143 3.803578 4.789664 4.712333 29 C 4.520854 5.038523 4.344056 5.138008 5.153615 30 C 4.277720 4.361767 3.843307 4.427354 4.681256 31 C 3.628502 3.091634 2.556929 3.118308 3.634374 32 H 3.125425 4.440467 5.149473 6.561038 7.512702 33 H 1.080963 2.858912 3.495150 4.821269 5.814893 34 H 4.215194 2.625104 1.921649 2.517449 3.105508 35 H 4.912279 2.757087 2.171619 1.093877 2.160372 36 H 8.063257 5.683898 5.844375 4.953095 5.701546 37 H 8.459605 6.447519 6.751978 6.297041 7.059304 38 H 9.903093 8.241980 8.490455 8.261614 8.866913 39 H 8.439991 7.244514 6.901257 7.053389 7.171715 40 H 6.700087 5.113951 4.592927 4.584558 4.738223 41 H 3.752458 3.784730 2.716777 3.877885 3.845728 42 H 5.346180 6.082840 5.428263 6.192965 6.127431 43 H 4.970952 5.045140 4.692795 5.099411 5.394524 44 H 2.759470 1.091477 2.191813 2.837819 4.246154 45 H 3.315843 1.091664 2.183752 2.738528 4.175276 46 H 5.931315 4.199227 2.760651 2.162459 1.092017 47 H 6.775580 4.719225 3.508382 2.175907 1.093365 48 H 5.770920 4.236032 2.811590 2.171049 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227141 1.371365 0.000000 19 C 7.729393 6.613752 5.696985 0.000000 20 C 3.589489 2.535877 1.466909 4.230218 0.000000 21 C 4.716641 3.035348 2.501073 3.718919 1.401967 22 C 5.971211 4.412390 3.772074 2.452438 2.423547 23 C 6.315897 5.208320 4.266712 1.430295 2.799928 24 C 5.529685 4.940268 3.758771 2.454165 2.423146 25 C 4.145921 3.758052 2.480766 3.721211 1.401719 26 C 3.850936 6.218172 5.724541 10.232595 6.719682 27 C 4.874079 7.224486 6.535269 10.466062 7.335721 28 C 6.135473 8.524691 7.894735 11.802164 8.721256 29 C 6.577662 8.974728 8.533181 12.849147 9.512166 30 C 5.862126 8.191554 7.934879 12.668333 9.052249 31 C 4.509262 6.818658 6.572920 11.426810 7.716785 32 H 6.666041 7.780346 6.865092 8.556217 6.899863 33 H 5.689339 7.583338 7.137540 11.106569 7.960844 34 H 2.466862 4.186071 3.161999 7.043866 3.747554 35 H 2.120463 4.265970 4.329929 9.787379 5.693299 36 H 3.493609 1.080799 2.212804 6.609831 2.938501 37 H 4.822700 2.750562 2.726328 4.587255 2.160732 38 H 6.864075 5.083358 4.650555 2.668742 3.409635 39 H 6.173822 5.880365 4.631041 2.672230 3.408904 40 H 3.759237 4.020216 2.676310 4.599046 2.149697 41 H 4.895907 7.126527 6.260962 9.700426 6.873193 42 H 7.646476 10.046765 9.613962 13.866557 10.585831 43 H 6.503841 8.747430 8.633263 13.561352 9.826242 44 H 3.391073 5.110345 4.976080 9.817217 6.080307 45 H 2.538403 3.851105 3.471618 8.059419 4.408994 46 H 2.756626 4.809322 4.181218 8.532753 5.063607 47 H 2.706583 4.537603 4.425029 9.433154 5.599200 48 H 3.435133 5.729374 5.403195 10.202943 6.511170 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788952 2.426214 1.401184 0.000000 25 C 2.415487 2.790294 2.412740 1.386619 0.000000 26 C 7.976758 9.013172 8.974529 7.878340 6.675000 27 C 8.648268 9.547899 9.309316 8.102939 7.029516 28 C 10.034682 10.933244 10.671147 9.445166 8.397585 29 C 10.789301 11.788947 11.654696 10.483352 9.352731 30 C 10.266327 11.368318 11.397197 10.318186 9.095976 31 C 8.908259 10.036047 10.125669 9.096462 7.840320 32 H 7.635755 8.050161 7.778666 7.046089 6.577435 33 H 8.967892 9.908738 9.951580 9.051084 8.016777 34 H 5.061001 5.945546 5.793808 4.687790 3.508271 35 H 6.794909 8.062314 8.387471 7.527439 6.153620 36 H 2.941211 4.260904 5.276579 5.282184 4.283212 37 H 1.085934 2.137079 3.392388 3.874559 3.402945 38 H 2.151568 1.085309 2.155611 3.407129 3.875529 39 H 3.874248 3.407452 2.155030 1.085331 2.151525 40 H 3.395966 3.875028 3.398665 2.147664 1.084780 41 H 8.202220 8.985693 8.615201 7.358022 6.387958 42 H 11.868493 12.855999 12.693089 11.502495 10.394879 43 H 10.993878 12.148719 12.261334 11.228209 9.972641 44 H 7.021949 8.176106 8.500907 7.741389 6.514442 45 H 5.322625 6.427491 6.748563 6.052854 4.867597 46 H 6.428850 7.406842 7.269620 6.099528 4.872473 47 H 6.816201 7.962738 8.092745 7.105237 5.794654 48 H 7.825730 8.918532 8.900668 7.774688 6.497806 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571971 5.487459 6.306344 7.116246 7.182252 33 H 2.989265 3.376897 3.750976 3.807119 3.456257 34 H 3.193789 3.607887 4.995342 5.875801 5.633266 35 H 2.757306 4.045229 5.007563 5.056791 4.096105 36 H 7.272212 8.299735 9.595290 10.015160 9.187372 37 H 8.270562 9.083287 10.455408 11.094762 10.447084 38 H 9.986802 10.564370 11.950052 12.776469 12.311679 39 H 8.111832 8.151552 9.439830 10.571448 10.548174 40 H 5.867916 6.111123 7.457994 8.460502 8.292394 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937648 4.861636 4.910547 3.989984 45 H 3.451620 4.469062 5.685087 6.099247 5.399206 46 H 3.329318 3.690755 4.799120 5.505128 5.269630 47 H 4.014961 4.757359 5.694899 6.019898 5.451341 48 H 2.667993 3.212476 3.980620 4.301742 3.906006 31 32 33 34 35 31 C 0.000000 32 H 6.463227 0.000000 33 H 3.022469 4.157387 0.000000 34 H 4.431286 4.800671 4.800486 0.000000 35 H 2.815095 7.094916 4.787320 3.515880 0.000000 36 H 7.816700 8.575607 8.517759 5.223209 5.213521 37 H 9.066693 8.096690 9.155491 5.586377 6.807298 38 H 10.965560 8.790477 10.749516 6.965772 8.935919 39 H 9.403446 7.107913 9.318051 4.984397 8.067195 40 H 7.093679 6.254215 7.431682 2.743104 5.604720 41 H 3.370407 5.086275 3.914349 3.164234 4.529040 42 H 3.392303 7.889442 4.569308 6.930113 6.067433 43 H 2.136292 7.998695 4.032672 6.554415 4.565074 44 H 2.767168 5.160388 2.733538 3.624494 2.602166 45 H 4.082685 4.580700 3.813253 2.537520 3.037219 46 H 4.264762 7.234276 6.100232 2.667418 3.062575 47 H 4.444969 8.479206 6.765096 3.926179 2.525901 48 H 3.092730 7.761559 5.618049 3.760684 2.483247 36 37 38 39 40 36 H 0.000000 37 H 2.331245 0.000000 38 H 4.731368 2.467790 0.000000 39 H 6.296059 4.959795 4.299592 0.000000 40 H 4.746548 4.296714 4.960284 2.483322 0.000000 41 H 8.201688 8.749036 10.023130 7.304702 5.428097 42 H 11.083616 12.179331 13.847619 11.549199 9.483412 43 H 9.694003 11.090489 13.060816 11.510743 9.209898 44 H 5.999468 7.018725 8.976688 8.268782 6.087900 45 H 4.752200 5.403132 7.237986 6.644524 4.580667 46 H 5.825337 6.874962 8.440118 6.318751 3.973453 47 H 5.437013 7.020121 8.906551 7.509597 5.107667 48 H 6.734115 8.116883 9.917006 8.030859 5.641864 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423706 5.905351 4.471913 0.000000 45 H 4.544718 7.154063 6.047153 1.775764 0.000000 46 H 3.528936 6.471879 6.104963 4.763975 4.384918 47 H 4.924645 6.946498 6.033044 4.946466 4.832023 48 H 3.565941 5.209406 4.607706 4.432798 4.734097 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342967 0.0740171 0.0660850 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0414436432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9870776580 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001692 -0.000010738 0.000004311 2 9 -0.000000727 -0.000001088 0.000000583 3 9 -0.000000625 0.000001458 0.000001865 4 8 -0.000003046 -0.000006739 0.000001039 5 7 -0.000003240 0.000001372 0.000001453 6 7 0.000000238 -0.000002041 0.000000243 7 7 -0.000002829 -0.000000118 0.000000789 8 7 0.000002070 -0.000001132 -0.000000489 9 7 -0.009857246 0.005783513 -0.008823243 10 6 -0.000000385 0.000000653 0.000001382 11 6 -0.000000375 0.000002254 0.000000061 12 6 0.000000471 -0.000000664 0.000000238 13 6 0.000003129 -0.000001156 -0.000000821 14 6 -0.000000335 -0.000002990 -0.000003347 15 6 -0.000003711 -0.000001441 -0.000000390 16 6 0.000008338 -0.000000403 0.000000294 17 6 -0.000006673 0.000005773 0.000002064 18 6 0.000011102 -0.000005649 0.000000524 19 6 0.009590830 -0.005627239 0.008587133 20 6 -0.000025707 0.000014686 -0.000023318 21 6 0.000018808 -0.000020577 0.000041420 22 6 -0.000128590 0.000059861 0.000057388 23 6 0.000314336 -0.000184479 0.000282998 24 6 0.000024283 0.000002571 -0.000151477 25 6 0.000043227 -0.000015263 0.000015163 26 6 0.000001341 0.000002392 0.000000278 27 6 0.000000340 -0.000000998 0.000000189 28 6 0.000002746 0.000000348 -0.000000661 29 6 0.000000226 0.000000424 0.000000284 30 6 0.000000633 -0.000000149 -0.000000196 31 6 0.000000836 -0.000000205 -0.000000583 32 1 -0.000001277 0.000001205 0.000001276 33 1 -0.000000873 0.000000844 0.000000697 34 1 0.000004096 0.000006569 -0.000001452 35 1 0.000002448 0.000003744 0.000001585 36 1 -0.000001420 -0.000000078 0.000000136 37 1 0.000002355 -0.000004000 0.000003525 38 1 0.000001875 -0.000001396 -0.000005222 39 1 -0.000003568 0.000002193 0.000004362 40 1 0.000004367 -0.000002420 0.000001946 41 1 0.000001079 0.000001124 0.000000194 42 1 0.000000886 0.000000594 0.000000328 43 1 0.000000407 -0.000000182 -0.000000207 44 1 -0.000000744 -0.000000952 -0.000001510 45 1 -0.000000907 0.000001550 0.000000712 46 1 0.000000979 -0.000000319 -0.000000284 47 1 0.000000877 -0.000000757 -0.000001640 48 1 0.000001646 0.000000044 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857246 RMS 0.001679368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438158 RMS 0.000895816 Search for a local minimum. Step number 199 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313824 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63510 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86057 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91484 0.00000 0.00000 0.00001 0.00001 1.91485 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14720 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15487 0.00000 0.00000 0.00001 0.00001 2.15488 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07668 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09498 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09779 -0.00001 0.00000 -0.00003 -0.00003 2.09776 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10441 -0.00000 0.00000 -0.00000 -0.00000 -3.10441 D5 1.19038 -0.00000 0.00000 -0.00001 -0.00001 1.19036 D6 -0.92770 -0.00000 0.00000 -0.00001 -0.00001 -0.92771 D7 -3.03119 -0.00000 0.00000 -0.00001 -0.00001 -3.03120 D8 0.01231 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04813 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58770 0.00000 0.00000 0.00001 0.00001 -1.58769 D15 2.55531 0.00000 0.00000 0.00001 0.00001 2.55531 D16 0.50305 0.00000 0.00000 0.00001 0.00001 0.50305 D17 1.42465 0.00000 0.00000 0.00000 0.00000 1.42465 D18 -0.71553 0.00000 0.00000 0.00000 0.00000 -0.71553 D19 -2.76779 0.00000 0.00000 0.00000 0.00000 -2.76779 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00795 0.00000 0.00000 0.00000 0.00000 3.00795 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99811 0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 0.00000 0.00000 0.00001 0.00001 3.09736 D56 -1.08688 0.00000 0.00000 0.00001 0.00001 -1.08687 D57 -1.12084 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 0.00000 0.00000 0.00000 0.00000 -1.10011 D62 0.99884 0.00000 0.00000 0.00000 0.00000 0.99884 D63 2.33645 0.00001 0.00000 0.00002 0.00002 2.33647 D64 -0.80268 0.00000 0.00000 0.00001 0.00001 -0.80266 D65 -1.81503 0.00001 0.00000 0.00002 0.00002 -1.81501 D66 1.32903 0.00000 0.00000 0.00002 0.00002 1.32904 D67 0.27389 0.00001 0.00000 0.00002 0.00002 0.27391 D68 -2.86524 0.00000 0.00000 0.00001 0.00001 -2.86522 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09576 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03172 D73 2.84698 0.00001 0.00000 0.00002 0.00002 2.84700 D74 -0.29408 0.00001 0.00000 0.00003 0.00003 -0.29405 D75 -0.30940 0.00001 0.00000 0.00003 0.00003 -0.30938 D76 2.83273 0.00001 0.00000 0.00003 0.00003 2.83276 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03704 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D88 0.01951 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12733 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13863 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00644 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033032 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997646 7.961907 6.677071 2 9 0 -2.063587 10.764016 2.812795 3 9 0 2.428541 9.543555 0.019693 4 8 0 1.047531 8.399441 4.456584 5 7 0 1.088797 11.116400 5.117649 6 7 0 2.051576 10.815102 6.012772 7 7 0 2.795228 12.356727 4.529020 8 7 0 -0.522186 7.364779 6.469216 9 7 0 3.799123 4.342461 11.942227 10 6 0 3.048539 11.586944 5.618578 11 6 0 1.553375 12.025911 4.237672 12 6 0 -0.156164 10.396405 5.119333 13 6 0 -0.093552 9.161850 4.176117 14 6 0 -1.385784 8.298840 4.350450 15 6 0 -1.353651 7.072693 3.431152 16 6 0 -1.511317 7.857994 5.780235 17 6 0 -2.202574 7.295532 8.044680 18 6 0 -0.884775 7.047189 7.757637 19 6 0 3.019280 4.800008 11.244113 20 6 0 0.116554 6.480568 8.667588 21 6 0 -0.085493 6.464854 10.054904 22 6 0 0.861161 5.912799 10.902953 23 6 0 2.040166 5.369982 10.372235 24 6 0 2.257367 5.391533 8.987952 25 6 0 1.302043 5.942694 8.147664 26 6 0 0.035875 9.647306 2.741434 27 6 0 1.180630 9.352501 2.001793 28 6 0 1.317676 9.841339 0.710004 29 6 0 0.344424 10.629936 0.111182 30 6 0 -0.802768 10.931691 0.839107 31 6 0 -0.936591 10.439712 2.128141 32 1 0 3.993865 11.599330 6.143014 33 1 0 0.957483 12.408578 3.420995 34 1 0 0.911149 8.008156 5.338998 35 1 0 -2.250411 8.920609 4.100666 36 1 0 -2.740838 7.100047 8.961299 37 1 0 -0.981582 6.908307 10.478716 38 1 0 0.703717 5.905643 11.976747 39 1 0 3.173232 4.973826 8.582201 40 1 0 1.462116 5.956979 7.074857 41 1 0 1.963467 8.752639 2.449231 42 1 0 0.488825 10.996625 -0.899358 43 1 0 -1.595985 11.543393 0.422026 44 1 0 -0.966305 11.065336 4.823488 45 1 0 -0.324552 10.071596 6.147864 46 1 0 -0.460320 6.479311 3.636963 47 1 0 -2.236949 6.447483 3.587181 48 1 0 -1.328068 7.382485 2.383117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863837 0.000000 3 F 8.733029 5.428642 0.000000 4 O 4.635240 4.239376 4.785623 0.000000 5 N 5.392740 3.920976 5.500718 2.796529 0.000000 6 N 5.837522 5.213160 6.138072 3.043887 1.348692 7 N 7.581949 5.393537 5.327516 4.326638 2.190159 8 N 2.554930 5.224953 7.419582 2.754128 4.300775 9 N 9.328361 12.607706 13.079628 8.947916 9.990344 10 C 7.128650 5.889267 5.992274 3.938837 2.076760 11 C 6.571042 4.087184 4.971856 3.668117 1.348110 12 C 4.053067 3.015546 5.780517 2.424042 1.438167 13 C 4.016017 2.882120 4.876731 1.400714 2.470769 14 C 2.850401 2.983436 5.903714 2.437705 3.827635 15 C 3.745586 3.809493 5.661112 2.928728 5.016113 16 C 1.739048 4.189948 7.179654 2.931368 4.220998 17 C 1.716552 6.278720 9.534215 4.965504 5.830924 18 C 2.543336 6.297290 8.779845 4.057011 5.236698 19 C 8.188948 11.510519 12.199910 7.931851 9.008726 20 C 3.981803 7.574928 9.461144 4.720312 5.919313 21 C 4.704419 8.651231 10.793712 6.030552 6.884209 22 C 6.078430 9.876189 11.579482 6.911859 7.784538 23 C 6.764012 10.152907 11.168915 6.719961 7.844559 24 C 6.289845 9.255635 9.884243 5.571760 7.008488 25 C 4.972644 7.939359 8.960976 4.441222 5.999474 26 C 5.247099 2.379049 3.625395 2.349968 2.985511 27 C 6.422613 3.629744 2.350001 2.636672 3.581665 28 C 7.600010 4.087298 1.341352 4.023544 4.594072 29 C 7.835733 3.621492 2.352049 4.934773 5.084825 30 C 6.907889 2.348026 3.611055 4.787697 4.681673 31 C 5.574964 1.357956 4.070966 3.677103 3.673861 32 H 7.899195 6.962819 6.646165 4.665214 3.118336 33 H 6.783654 3.493044 4.684146 4.141706 2.136726 34 H 4.131737 4.777606 5.740639 0.974863 3.121175 35 H 2.848742 2.256472 6.239791 3.357784 4.123841 36 H 2.454883 7.189398 10.613460 6.027655 6.750618 37 H 4.430247 8.648905 11.312145 6.527392 7.122890 38 H 6.783426 10.734979 12.616678 7.930327 8.622500 39 H 7.116030 9.707555 9.734142 5.768376 7.353857 40 H 4.905858 7.328257 7.973258 3.604560 5.530791 41 H 6.566014 4.516080 2.597016 2.234537 3.670541 42 H 8.875092 4.510986 2.592019 5.978597 6.048031 43 H 7.342839 2.557706 4.511988 5.757627 5.425795 44 H 4.146491 2.310348 6.075956 3.361123 2.076677 45 H 3.446198 3.824444 6.738904 2.745750 2.037281 46 H 4.228282 4.648485 5.551554 2.575324 5.108306 47 H 3.524140 4.388870 6.639234 3.918394 5.933103 48 H 4.643411 3.487171 4.936405 3.313146 5.221209 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328663 6.299931 0.000000 9 N 8.950275 10.963206 7.600129 0.000000 10 C 1.321009 1.357891 5.594671 9.645437 0.000000 11 C 2.205730 1.317771 5.569012 11.110308 2.082092 12 C 2.418193 3.591941 3.338699 9.942153 3.454960 13 C 3.272327 4.321669 2.944740 9.934379 4.223093 14 C 4.572782 5.829167 2.471324 10.008560 5.664186 15 C 5.680314 6.807314 3.163302 10.317153 6.674023 16 C 4.636030 6.352201 1.302434 8.861709 5.892664 17 C 5.883351 7.934330 2.304471 7.741567 7.202527 18 C 5.085654 7.222020 1.375632 6.838512 6.376199 19 C 8.030239 10.111710 6.474541 1.142307 8.815328 20 C 5.438799 7.670220 2.454110 5.371785 6.630843 21 C 6.311145 8.576019 3.722597 4.812149 7.465853 22 C 7.025918 9.267785 4.866202 3.489652 8.056374 23 C 6.975269 9.139359 5.077246 2.571887 7.890798 24 C 6.189438 8.287659 4.238354 3.493609 7.096602 25 C 5.372143 7.514252 2.857853 4.816105 6.426825 26 C 4.016024 4.260335 4.406553 11.267564 4.595247 27 C 4.357259 4.244900 5.177691 11.435437 4.643593 28 C 5.441156 4.805749 6.533526 12.749826 5.489729 29 C 6.146334 5.339058 7.199781 13.836217 6.209630 30 C 5.909966 5.347127 6.670811 13.706737 6.172947 31 C 4.915325 4.833801 5.335904 12.486782 5.420383 32 H 2.098681 2.148339 6.199399 9.291444 1.081124 33 H 3.233189 2.146558 6.076263 12.072636 3.142764 34 H 3.103787 4.807898 1.935401 8.085811 4.177838 35 H 5.074678 6.119548 3.319246 10.910837 6.123094 36 H 6.742602 8.827559 3.347085 7.698136 8.051268 37 H 6.663914 8.907774 4.061466 5.619659 7.858274 38 H 7.841461 10.072712 5.827934 3.467891 8.843172 39 H 6.479242 8.430800 4.882364 3.475649 7.247892 40 H 5.007679 7.015357 2.507221 5.635562 6.027768 41 H 4.118294 4.243442 4.925942 10.627148 4.388101 42 H 7.088913 6.052822 8.276975 14.837192 7.027382 43 H 6.715025 6.067262 7.428483 14.617648 6.969767 44 H 3.253402 3.987923 4.074283 10.889573 4.125921 45 H 2.493399 4.192315 2.732981 9.132487 3.735528 46 H 5.545555 6.777785 2.968086 9.575301 6.505906 47 H 6.584151 7.818506 3.476776 10.520080 7.647027 48 H 6.031521 6.808050 4.164849 11.265275 6.877527 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304392 1.554896 0.000000 14 C 4.747887 2.550083 1.563663 0.000000 15 C 5.799625 3.915481 2.550961 1.532834 0.000000 16 C 5.398460 2.952416 2.506649 1.501462 2.481884 17 C 7.139815 4.728728 4.785071 3.914219 4.696272 18 C 6.566765 4.325364 4.233806 3.664228 4.351892 19 C 10.171174 8.883470 8.869722 8.897697 9.237423 20 C 7.241508 5.291339 5.235143 4.919432 5.471049 21 C 8.212882 6.310464 6.467920 6.131481 6.771395 22 C 9.070571 7.388365 7.531144 7.326476 7.878995 23 C 9.064834 7.594852 7.571189 7.521785 7.911754 24 C 8.189978 6.770531 6.549494 6.575060 6.836942 25 C 7.235795 5.579668 5.299418 5.214851 5.529475 26 C 3.193634 2.500486 1.520109 2.535430 3.005848 27 C 3.505027 3.549057 2.527364 3.634951 3.696373 28 C 4.156002 4.682145 3.803578 4.789660 4.712328 29 C 4.520866 5.038521 4.344053 5.137997 5.153604 30 C 4.277731 4.361762 3.843301 4.427340 4.681243 31 C 3.628509 3.091629 2.556922 3.118295 3.634363 32 H 3.125427 4.440461 5.149464 6.561032 7.512694 33 H 1.080963 2.858916 3.495157 4.821279 5.814904 34 H 4.215179 2.625099 1.921647 2.517464 3.105526 35 H 4.912277 2.757087 2.171620 1.093877 2.160375 36 H 8.063316 5.683944 5.844409 4.953101 5.701541 37 H 8.459699 6.447568 6.752022 6.297031 7.059293 38 H 9.903175 8.241994 8.490486 8.261587 8.866903 39 H 8.439833 7.244356 6.901087 7.053231 7.171556 40 H 6.699991 5.113844 4.592820 4.584457 4.738138 41 H 3.752467 3.784739 2.716785 3.877893 3.845733 42 H 5.346193 6.082837 5.428260 6.192954 6.127420 43 H 4.970961 5.045132 4.692787 5.099394 5.394509 44 H 2.759470 1.091477 2.191813 2.837820 4.246155 45 H 3.315839 1.091665 2.183755 2.738535 4.175283 46 H 5.931323 4.199233 2.760656 2.162460 1.092017 47 H 6.775586 4.719231 3.508388 2.175911 1.093365 48 H 5.770918 4.236030 2.811586 2.171045 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227123 1.371373 0.000000 19 C 7.728619 6.613000 5.696225 0.000000 20 C 3.589439 2.535850 1.466877 4.229490 0.000000 21 C 4.716631 3.035302 2.501080 3.718272 1.402040 22 C 5.971153 4.412272 3.772021 2.451974 2.423563 23 C 6.315829 5.208272 4.266664 1.429583 2.799912 24 C 5.529544 4.940248 3.758713 2.453707 2.423162 25 C 4.145851 3.758074 2.480766 3.720569 1.401790 26 C 3.850941 6.218192 5.724552 10.231938 6.719675 27 C 4.874090 7.224519 6.535296 10.465482 7.335739 28 C 6.135478 8.524715 7.894757 11.801607 8.721273 29 C 6.577659 8.974734 8.533187 12.848543 9.512163 30 C 5.862116 8.191545 7.934869 12.667666 9.052224 31 C 4.509254 6.818652 6.572908 11.426116 7.716754 32 H 6.666051 7.780416 6.865138 8.555805 6.899908 33 H 5.689358 7.583381 7.137567 11.105968 7.960853 34 H 2.466897 4.186146 3.162058 7.043211 3.747588 35 H 2.120463 4.265960 4.329908 9.786615 5.693250 36 H 3.493619 1.080802 2.212819 6.609113 2.938487 37 H 4.822680 2.750508 2.726340 4.586683 2.160798 38 H 6.864023 5.083254 4.650519 2.668523 3.409668 39 H 6.173689 5.880352 4.631000 2.672020 3.408936 40 H 3.759150 4.020228 2.676311 4.598482 2.149762 41 H 4.895927 7.126579 6.261008 9.699897 6.873235 42 H 7.646471 10.046767 9.613968 13.865971 10.585830 43 H 6.503825 8.747408 8.633242 13.560660 9.826204 44 H 3.391083 5.110368 4.976081 9.816499 6.080278 45 H 2.538424 3.851158 3.471636 8.058698 4.408975 46 H 2.756624 4.809328 4.181220 8.532081 5.063593 47 H 2.706579 4.537584 4.425011 9.432430 5.599161 48 H 3.435127 5.729365 5.403184 10.202249 6.511141 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789157 2.426590 1.401385 0.000000 25 C 2.415672 2.790500 2.412788 1.386545 0.000000 26 C 7.976815 9.013214 8.974508 7.878173 6.674926 27 C 8.648362 9.547997 9.309327 8.102780 7.029456 28 C 10.034774 10.933345 10.671164 9.445010 8.397526 29 C 10.789362 11.789008 11.654693 10.483189 9.352662 30 C 10.266355 11.368330 11.397167 10.318016 9.095896 31 C 8.908279 10.036044 10.125627 9.096289 7.840236 32 H 7.635895 8.050310 7.778690 7.045980 6.577389 33 H 8.967965 9.908789 9.951571 9.050946 8.016718 34 H 5.061111 5.945638 5.793800 4.687631 3.508209 35 H 6.794892 8.062252 8.387406 7.527284 6.153543 36 H 2.941139 4.260748 5.276539 5.282214 4.283265 37 H 1.085930 2.136987 3.392454 3.874761 3.403110 38 H 2.151522 1.085299 2.155803 3.407497 3.875726 39 H 3.874442 3.407819 2.155227 1.085321 2.151482 40 H 3.396132 3.875231 3.398737 2.147577 1.084777 41 H 8.202345 8.985833 8.615234 7.357873 6.387911 42 H 11.868557 12.856067 12.693092 11.502334 10.394813 43 H 10.993884 12.148703 12.261291 11.228036 9.972556 44 H 7.021964 8.176072 8.500854 7.741244 6.514369 45 H 5.322660 6.427471 6.748509 6.052718 4.867529 46 H 6.428894 7.406879 7.269590 6.099358 4.872402 47 H 6.816195 7.962706 8.092693 7.105085 5.794591 48 H 7.825750 8.918537 8.900628 7.774515 6.497729 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571968 5.487463 6.306356 7.116259 7.182261 33 H 2.989279 3.376912 3.750991 3.807134 3.456274 34 H 3.193784 3.607883 4.995339 5.875795 5.633258 35 H 2.757300 4.045224 5.007552 5.056773 4.096083 36 H 7.272233 8.299770 9.595316 10.015165 9.187362 37 H 8.270602 9.083362 10.455477 11.094799 10.447089 38 H 9.986844 10.564468 11.950153 12.776528 12.311689 39 H 8.111657 8.151382 9.439664 10.571277 10.547997 40 H 5.867812 6.111037 7.457913 8.460409 8.292288 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937651 4.861635 4.910541 3.989975 45 H 3.451622 4.469068 5.685090 6.099246 5.399200 46 H 3.329320 3.690761 4.799124 5.505127 5.269626 47 H 4.014957 4.757355 5.694889 6.019881 5.451322 48 H 2.667985 3.212465 3.980606 4.301726 3.905991 31 32 33 34 35 31 C 0.000000 32 H 6.463228 0.000000 33 H 3.022486 4.157389 0.000000 34 H 4.431276 4.800637 4.800478 0.000000 35 H 2.815076 7.094908 4.787324 3.515892 0.000000 36 H 7.816695 8.575693 8.517807 5.223288 5.213513 37 H 9.066694 8.096856 9.155565 5.586483 6.807261 38 H 10.965556 8.790653 10.749579 6.965867 8.935857 39 H 9.403268 7.107768 9.317892 4.984229 8.067041 40 H 7.093566 6.254135 7.431587 2.743009 5.604621 41 H 3.370408 5.086276 3.914361 3.164235 4.529042 42 H 3.392302 7.889459 4.569322 6.930107 6.067412 43 H 2.136292 7.998704 4.032687 6.554406 4.565048 44 H 2.767161 5.160387 2.733541 3.624491 2.602164 45 H 4.082679 4.580690 3.813254 2.537520 3.037224 46 H 4.264757 7.234269 6.100247 2.667437 3.062577 47 H 4.444955 8.479202 6.765107 3.926205 2.525906 48 H 3.092718 7.761545 5.618055 3.760690 2.483247 36 37 38 39 40 36 H 0.000000 37 H 2.331158 0.000000 38 H 4.731224 2.467725 0.000000 39 H 6.296090 4.959986 4.299969 0.000000 40 H 4.746587 4.296852 4.960477 2.483263 0.000000 41 H 8.201743 8.749143 10.023269 7.304539 5.428028 42 H 11.083618 12.179368 13.847684 11.549030 9.483323 43 H 9.693977 11.090470 13.060798 11.510565 9.209787 44 H 5.999497 7.018741 8.976665 8.268627 6.087791 45 H 4.752258 5.403181 7.237982 6.644377 4.580565 46 H 5.825344 6.874979 8.440147 6.318589 3.973375 47 H 5.436993 7.020083 8.906511 7.509458 5.107599 48 H 6.734105 8.116873 9.917003 8.030690 5.641774 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423713 5.905344 4.471902 0.000000 45 H 4.544730 7.154061 6.047144 1.775764 0.000000 46 H 3.528948 6.471878 6.104956 4.763978 4.384925 47 H 4.924650 6.946478 6.033021 4.946469 4.832035 48 H 3.565935 5.209390 4.607691 4.432795 4.734098 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344432 0.0740714 0.0661376 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9279696944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8736227658 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156636 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002906 0.000005091 -0.000028773 2 9 0.000002135 0.000000805 -0.000004377 3 9 0.000007245 -0.000000207 -0.000003861 4 8 0.000001562 0.000003644 -0.000013130 5 7 0.000003858 0.000003808 0.000002425 6 7 -0.000000926 0.000002765 -0.000004634 7 7 0.000005688 0.000003975 0.000001100 8 7 -0.000005758 0.000011675 0.000003887 9 7 0.035483484 -0.020813281 0.031760441 10 6 -0.000003261 0.000001130 -0.000000944 11 6 -0.000004121 -0.000003328 0.000004279 12 6 -0.000005787 -0.000004507 0.000002092 13 6 -0.000001496 -0.000010499 0.000001540 14 6 0.000001243 -0.000006508 -0.000000726 15 6 -0.000001817 0.000004200 -0.000003548 16 6 -0.000023529 0.000008027 -0.000000240 17 6 0.000028660 -0.000006615 -0.000005074 18 6 -0.000042211 0.000007320 -0.000007341 19 6 -0.034527114 0.020256178 -0.030906009 20 6 0.000093236 -0.000048551 0.000083912 21 6 -0.000079483 0.000051707 -0.000152826 22 6 0.000460920 -0.000214135 -0.000206638 23 6 -0.001132722 0.000663828 -0.001017692 24 6 -0.000087228 -0.000008382 0.000546430 25 6 -0.000144259 0.000078283 -0.000052125 26 6 0.000004528 0.000002806 0.000003467 27 6 -0.000000936 0.000001023 -0.000001375 28 6 -0.000005950 0.000002366 0.000004220 29 6 0.000002137 -0.000000169 -0.000000507 30 6 -0.000000421 0.000000323 0.000000129 31 6 -0.000001796 -0.000000004 0.000001231 32 1 -0.000001041 0.000001234 0.000001192 33 1 -0.000001027 0.000000189 0.000000919 34 1 -0.000005000 -0.000004220 0.000015114 35 1 0.000002962 0.000002280 0.000001431 36 1 0.000003226 -0.000001479 -0.000003848 37 1 -0.000013747 0.000006540 -0.000014396 38 1 -0.000011222 0.000002276 0.000018186 39 1 0.000014701 -0.000004075 -0.000013667 40 1 -0.000014760 0.000006607 -0.000006582 41 1 0.000000052 0.000000728 0.000001857 42 1 0.000000894 0.000000650 0.000000012 43 1 0.000000223 -0.000000130 -0.000000359 44 1 -0.000000020 -0.000000551 -0.000001091 45 1 -0.000002108 -0.000001453 -0.000001516 46 1 0.000000827 -0.000000453 0.000000926 47 1 0.000001153 0.000000683 0.000000282 48 1 0.000001913 -0.000001592 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483484 RMS 0.006045008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971226 RMS 0.003224552 Search for a local minimum. Step number 200 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89663 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86058 -0.00001 0.00000 -0.00001 -0.00001 1.86057 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91485 -0.00001 0.00000 -0.00001 -0.00001 1.91485 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91559 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91642 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07668 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10482 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09776 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D5 1.19036 -0.00000 0.00000 -0.00000 -0.00000 1.19036 D6 -0.92771 0.00000 0.00000 0.00000 0.00000 -0.92771 D7 -3.03120 -0.00000 0.00000 -0.00000 -0.00000 -3.03120 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58769 0.00000 0.00000 0.00000 0.00000 -1.58769 D15 2.55531 0.00000 0.00000 0.00000 0.00000 2.55532 D16 0.50305 0.00000 0.00000 0.00000 0.00000 0.50305 D17 1.42465 0.00000 0.00000 0.00000 0.00000 1.42465 D18 -0.71553 0.00000 0.00000 0.00000 0.00000 -0.71553 D19 -2.76779 0.00000 0.00000 0.00000 0.00000 -2.76779 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88151 D31 3.00795 -0.00000 0.00000 -0.00000 -0.00000 3.00795 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04596 D46 -3.11784 0.00000 0.00000 0.00000 0.00000 -3.11784 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02712 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09736 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08687 -0.00000 0.00000 -0.00000 -0.00000 -1.08688 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 -0.00000 0.00000 -0.00000 -0.00000 -1.10011 D62 0.99884 -0.00000 0.00000 -0.00000 -0.00000 0.99884 D63 2.33647 0.00001 0.00000 0.00001 0.00001 2.33648 D64 -0.80266 0.00001 0.00000 0.00001 0.00001 -0.80266 D65 -1.81501 0.00001 0.00000 0.00000 0.00000 -1.81500 D66 1.32904 0.00001 0.00000 0.00000 0.00000 1.32905 D67 0.27391 0.00001 0.00000 0.00001 0.00001 0.27392 D68 -2.86522 0.00001 0.00000 0.00001 0.00001 -2.86522 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03172 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84700 0.00000 0.00000 0.00000 0.00000 2.84700 D74 -0.29405 0.00000 0.00000 0.00000 0.00000 -0.29405 D75 -0.30938 0.00000 0.00000 0.00000 0.00000 -0.30937 D76 2.83276 0.00000 0.00000 0.00000 0.00000 2.83276 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03704 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11080 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01079 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13863 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00644 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09795 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033054 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.969007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998202 7.962359 6.676454 2 9 0 -2.063659 10.764412 2.812203 3 9 0 2.428637 9.543609 0.019517 4 8 0 1.047149 8.399612 4.456285 5 7 0 1.088552 11.116576 5.117340 6 7 0 2.051241 10.815221 6.012539 7 7 0 2.795113 12.356790 4.528840 8 7 0 -0.522767 7.365087 6.468783 9 7 0 3.816614 4.331669 11.958739 10 6 0 3.048286 11.586996 5.618421 11 6 0 1.553261 12.026052 4.237397 12 6 0 -0.156461 10.396663 5.118923 13 6 0 -0.093855 9.162101 4.175718 14 6 0 -1.386157 8.299181 4.349948 15 6 0 -1.354032 7.073029 3.430657 16 6 0 -1.511826 7.858356 5.779726 17 6 0 -2.203246 7.295939 8.044126 18 6 0 -0.885447 7.047518 7.757187 19 6 0 3.018773 4.799846 11.244405 20 6 0 0.115811 6.480835 8.667228 21 6 0 -0.086269 6.465114 10.054465 22 6 0 0.860403 5.912963 10.902554 23 6 0 2.039259 5.370150 10.372024 24 6 0 2.256499 5.391692 8.987951 25 6 0 1.301266 5.942908 8.147472 26 6 0 0.035730 9.647545 2.741045 27 6 0 1.180529 9.352656 2.001507 28 6 0 1.317728 9.841477 0.709728 29 6 0 0.344589 10.630141 0.110814 30 6 0 -0.802647 10.931983 0.838633 31 6 0 -0.936623 10.440021 2.127658 32 1 0 3.993571 11.599322 6.142933 33 1 0 0.957457 12.408753 3.420671 34 1 0 0.910658 8.008339 5.338696 35 1 0 -2.250723 8.921004 4.100091 36 1 0 -2.741582 7.100490 8.960708 37 1 0 -0.982355 6.908609 10.478251 38 1 0 0.702898 5.905814 11.976350 39 1 0 3.172384 4.973926 8.582278 40 1 0 1.461453 5.957158 7.074680 41 1 0 1.963282 8.752739 2.449019 42 1 0 0.489108 10.996815 -0.899715 43 1 0 -1.595782 11.543742 0.421477 44 1 0 -0.966531 11.065649 4.823008 45 1 0 -0.324959 10.071868 6.147440 46 1 0 -0.460757 6.479589 3.636542 47 1 0 -2.237385 6.447880 3.586620 48 1 0 -1.328345 7.382813 2.382620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863878 0.000000 3 F 8.733026 5.428644 0.000000 4 O 4.635214 4.239388 4.785619 0.000000 5 N 5.392725 3.920983 5.500714 2.796534 0.000000 6 N 5.837506 5.213169 6.138057 3.043895 1.348690 7 N 7.581937 5.393531 5.327504 4.326650 2.190163 8 N 2.554924 5.224973 7.419554 2.754094 4.300747 9 N 9.355542 12.633959 13.100986 8.972454 10.014092 10 C 7.128635 5.889268 5.992255 3.938849 2.076760 11 C 6.571028 4.087177 4.971853 3.668123 1.348110 12 C 4.053052 3.015560 5.780517 2.424042 1.438171 13 C 4.016004 2.882135 4.876733 1.400713 2.470772 14 C 2.850398 2.983460 5.903718 2.437698 3.827635 15 C 3.745584 3.809510 5.661115 2.928721 5.016113 16 C 1.739037 4.189974 7.179648 2.931349 4.220986 17 C 1.716565 6.278759 9.534187 4.965458 5.830891 18 C 2.543354 6.297329 8.779816 4.056975 5.236669 19 C 8.189728 11.511264 12.200396 7.932477 9.009315 20 C 3.981855 7.574988 9.461113 4.720290 5.919293 21 C 4.704472 8.651266 10.793613 6.030468 6.884150 22 C 6.078551 9.876259 11.579355 6.911779 7.784494 23 C 6.764081 10.152975 11.168875 6.719962 7.844550 24 C 6.289930 9.255796 9.884374 5.571904 7.008568 25 C 4.972676 7.939441 8.961008 4.441265 5.999483 26 C 5.247098 2.379052 3.625400 2.349969 2.985509 27 C 6.422604 3.629743 2.350005 2.636667 3.581660 28 C 7.600011 4.087296 1.341356 4.023540 4.594066 29 C 7.835748 3.621490 2.352051 4.934771 5.084821 30 C 6.907915 2.348022 3.611057 4.787698 4.681671 31 C 5.574985 1.357954 4.070970 3.677108 3.673862 32 H 7.899179 6.962820 6.646142 4.665225 3.118336 33 H 6.783640 3.493026 4.684151 4.141709 2.136724 34 H 4.131694 4.777621 5.740643 0.974872 3.121183 35 H 2.848749 2.256503 6.239803 3.357779 4.123844 36 H 2.454890 7.189438 10.613430 6.027605 6.750582 37 H 4.430314 8.648972 11.312082 6.527331 7.122851 38 H 6.783540 10.735055 12.616560 7.930254 8.622459 39 H 7.116110 9.707710 9.734272 5.768515 7.353931 40 H 4.905908 7.328357 7.973293 3.604611 5.530807 41 H 6.565990 4.516081 2.597020 2.234527 3.670533 42 H 8.875111 4.510982 2.592020 5.978596 6.048026 43 H 7.342875 2.557700 4.511990 5.757630 5.425795 44 H 4.146487 2.310362 6.075961 3.361123 2.076678 45 H 3.446174 3.824462 6.738902 2.745747 2.037287 46 H 4.228274 4.648499 5.551548 2.575315 5.108304 47 H 3.524140 4.388890 6.639241 3.918384 5.933100 48 H 4.643415 3.487183 4.936417 3.313146 5.221214 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328638 6.299906 0.000000 9 N 8.972753 10.984054 7.627023 0.000000 10 C 1.321009 1.357890 5.594646 9.665906 0.000000 11 C 2.205726 1.317773 5.568983 11.133078 2.082090 12 C 2.418199 3.591947 3.338676 9.967575 3.454966 13 C 3.272332 4.321675 2.944720 9.959933 4.223098 14 C 4.572785 5.829169 2.471323 10.035123 5.664188 15 C 5.680317 6.807316 3.163307 10.343057 6.674025 16 C 4.636022 6.352193 1.302440 8.888757 5.892657 17 C 5.883311 7.934296 2.304451 7.768514 7.202487 18 C 5.085619 7.221989 1.375634 6.865731 6.376162 19 C 8.030771 10.112183 6.475301 1.168766 8.815780 20 C 5.438765 7.670186 2.454148 5.398973 6.630800 21 C 6.311066 8.575940 3.722579 4.838424 7.465762 22 C 7.025844 9.267699 4.866225 3.514997 8.056275 23 C 6.975246 9.139325 5.077306 2.599058 7.890758 24 C 6.189498 8.287724 4.238492 3.518976 7.096651 25 C 5.372135 7.514251 2.857917 4.842399 6.426812 26 C 4.016021 4.260331 4.406537 11.292454 4.595243 27 C 4.357249 4.244893 5.177664 11.458871 4.643582 28 C 5.441142 4.805735 6.533503 12.772732 5.489712 29 C 6.146322 5.339040 7.199769 13.859980 6.209612 30 C 5.909959 5.347110 6.670808 13.731661 6.172933 31 C 4.915324 4.833791 5.335903 12.512209 5.420376 32 H 2.098681 2.148337 6.199374 9.309871 1.081124 33 H 3.233185 2.146560 6.076234 12.095977 3.142761 34 H 3.103801 4.807917 1.935350 8.110947 4.177857 35 H 5.074683 6.119552 3.319249 10.937684 6.123098 36 H 6.742557 8.827522 3.347064 7.724280 8.051223 37 H 6.663850 8.907717 4.061455 5.644695 7.858201 38 H 7.841387 10.072629 5.827952 3.489050 8.843073 39 H 6.479294 8.430858 4.882484 3.496858 7.247934 40 H 5.007671 7.015357 2.507290 5.660657 6.027753 41 H 4.118282 4.243441 4.925903 10.649670 4.388093 42 H 7.088899 6.052802 8.276963 14.860562 7.027361 43 H 6.715020 6.067244 7.428488 14.642966 6.969753 44 H 3.253405 3.987926 4.074268 10.915293 4.125923 45 H 2.493410 4.192325 2.732957 9.158259 3.735539 46 H 5.545557 6.777786 2.968087 9.600439 6.505908 47 H 6.584152 7.818506 3.476786 10.546166 7.647028 48 H 6.031529 6.808056 4.164853 11.290799 6.877533 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304393 1.554895 0.000000 14 C 4.747884 2.550079 1.563659 0.000000 15 C 5.799622 3.915478 2.550957 1.532833 0.000000 16 C 5.398447 2.952403 2.506638 1.501462 2.481887 17 C 7.139783 4.728703 4.785047 3.914216 4.696270 18 C 6.566736 4.325348 4.233792 3.664239 4.351906 19 C 10.171723 8.884143 8.870403 8.898443 9.238152 20 C 7.241484 5.291342 5.235151 4.919471 5.471089 21 C 8.212818 6.310434 6.467879 6.131478 6.771383 22 C 9.070515 7.388367 7.531124 7.326508 7.879006 23 C 9.064815 7.594872 7.571213 7.521841 7.911814 24 C 8.190058 6.770634 6.549636 6.575219 6.837130 25 C 7.235802 5.579696 5.299471 5.214926 5.529569 26 C 3.193629 2.500484 1.520111 2.535432 3.005850 27 C 3.505022 3.549053 2.527362 3.634949 3.696372 28 C 4.155995 4.682144 3.803578 4.789663 4.712331 29 C 4.520856 5.038524 4.344056 5.138007 5.153612 30 C 4.277720 4.361767 3.843307 4.427354 4.681254 31 C 3.628500 3.091634 2.556929 3.118308 3.634373 32 H 3.125425 4.440467 5.149469 6.561036 7.512698 33 H 1.080963 2.858912 3.495154 4.821271 5.814897 34 H 4.215189 2.625097 1.921648 2.517453 3.105517 35 H 4.912277 2.757086 2.171618 1.093877 2.160372 36 H 8.063281 5.683917 5.844384 4.953095 5.701536 37 H 8.459658 6.447558 6.752005 6.297050 7.059303 38 H 9.903122 8.241998 8.490470 8.261620 8.866918 39 H 8.439907 7.244453 6.901224 7.053384 7.171742 40 H 6.700005 5.113886 4.592887 4.584552 4.738251 41 H 3.752465 3.784731 2.716777 3.877884 3.845726 42 H 5.346183 6.082841 5.428264 6.192964 6.127429 43 H 4.970949 5.045140 4.692795 5.099411 5.394523 44 H 2.759468 1.091477 2.191813 2.837819 4.246153 45 H 3.315842 1.091664 2.183752 2.738529 4.175277 46 H 5.931319 4.199228 2.760652 2.162459 1.092017 47 H 6.775581 4.719225 3.508383 2.175908 1.093365 48 H 5.770920 4.236032 2.811589 2.171049 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227141 1.371365 0.000000 19 C 7.729393 6.613754 5.696986 0.000000 20 C 3.589489 2.535878 1.466909 4.230219 0.000000 21 C 4.716643 3.035346 2.501073 3.718919 1.401967 22 C 5.971213 4.412390 3.772074 2.452438 2.423547 23 C 6.315898 5.208322 4.266713 1.430295 2.799929 24 C 5.529684 4.940272 3.758771 2.454165 2.423146 25 C 4.145920 3.758056 2.480766 3.721211 1.401719 26 C 3.850937 6.218178 5.724543 10.232588 6.719681 27 C 4.874079 7.224490 6.535271 10.466058 7.335722 28 C 6.135473 8.524695 7.894737 11.802161 8.721257 29 C 6.577663 8.974732 8.533183 12.849142 9.512166 30 C 5.862127 8.191559 7.934880 12.668325 9.052248 31 C 4.509263 6.818664 6.572921 11.426802 7.716783 32 H 6.666044 7.780372 6.865097 8.556174 6.899854 33 H 5.689342 7.583353 7.137542 11.106543 7.960837 34 H 2.466866 4.186080 3.162004 7.043860 3.747555 35 H 2.120463 4.265970 4.329928 9.787377 5.693298 36 H 3.493609 1.080799 2.212805 6.609835 2.938503 37 H 4.822705 2.750556 2.726330 4.587254 2.160732 38 H 6.864078 5.083356 4.650555 2.668742 3.409635 39 H 6.173820 5.880370 4.631042 2.672230 3.408904 40 H 3.759234 4.020221 2.676311 4.599046 2.149697 41 H 4.895907 7.126531 6.260965 9.700424 6.873195 42 H 7.646476 10.046768 9.613964 13.866552 10.585831 43 H 6.503841 8.747435 8.633264 13.561342 9.826239 44 H 3.391075 5.110360 4.976079 9.817192 6.080296 45 H 2.538406 3.851125 3.471617 8.059392 4.408982 46 H 2.756625 4.809313 4.181222 8.532774 5.063619 47 H 2.706583 4.537590 4.425034 9.433179 5.599213 48 H 3.435133 5.729367 5.403198 10.202959 6.511179 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788951 2.426214 1.401184 0.000000 25 C 2.415487 2.790293 2.412740 1.386619 0.000000 26 C 7.976771 9.013181 8.974524 7.878321 6.674981 27 C 8.648284 9.547911 9.309314 8.102922 7.029498 28 C 10.034698 10.933256 10.671145 9.445150 8.397568 29 C 10.789314 11.788957 11.654692 10.483335 9.352714 30 C 10.266338 11.368325 11.397191 10.318168 9.095958 31 C 8.908269 10.036053 10.125662 9.096443 7.840302 32 H 7.635789 8.050181 7.778633 7.046007 6.577363 33 H 8.967911 9.908748 9.951559 9.051036 8.016733 34 H 5.061016 5.945557 5.793804 4.687770 3.508248 35 H 6.794912 8.062315 8.387470 7.527434 6.153615 36 H 2.941206 4.260902 5.276583 5.282191 4.283220 37 H 1.085934 2.137078 3.392388 3.874559 3.402945 38 H 2.151568 1.085309 2.155611 3.407129 3.875529 39 H 3.874247 3.407451 2.155030 1.085331 2.151525 40 H 3.395966 3.875028 3.398664 2.147663 1.084779 41 H 8.202237 8.985707 8.615201 7.358005 6.387940 42 H 11.868506 12.856009 12.693086 11.502479 10.394863 43 H 10.993887 12.148724 12.261327 11.228190 9.972624 44 H 7.021960 8.176108 8.500885 7.741347 6.514403 45 H 5.322639 6.427494 6.748539 6.052807 4.867550 46 H 6.428856 7.406853 7.269639 6.099555 4.872499 47 H 6.816202 7.962745 8.092767 7.105272 5.794689 48 H 7.825735 8.918540 8.900682 7.774707 6.497823 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571964 5.487451 6.306336 7.116238 7.182245 33 H 2.989271 3.376909 3.750989 3.807128 3.456261 34 H 3.193789 3.607887 4.995343 5.875801 5.633266 35 H 2.757306 4.045228 5.007562 5.056791 4.096105 36 H 7.272218 8.299740 9.595295 10.015164 9.187378 37 H 8.270588 9.083315 10.455436 11.094788 10.447108 38 H 9.986818 10.564390 11.950073 12.776486 12.311693 39 H 8.111801 8.151522 9.439801 10.571419 10.548145 40 H 5.867882 6.111088 7.457962 8.460472 8.292365 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937649 4.861637 4.910548 3.989984 45 H 3.451620 4.469063 5.685088 6.099248 5.399206 46 H 3.329318 3.690755 4.799119 5.505127 5.269630 47 H 4.014960 4.757356 5.694896 6.019894 5.451338 48 H 2.667992 3.212472 3.980616 4.301739 3.906004 31 32 33 34 35 31 C 0.000000 32 H 6.463221 0.000000 33 H 3.022471 4.157387 0.000000 34 H 4.431285 4.800657 4.800485 0.000000 35 H 2.815095 7.094913 4.787319 3.515882 0.000000 36 H 7.816707 8.575641 8.517778 5.223218 5.213521 37 H 9.066717 8.096765 9.155538 5.586405 6.807305 38 H 10.965573 8.790524 10.749542 6.965789 8.935922 39 H 9.403417 7.107786 9.317979 4.984365 8.067187 40 H 7.093648 6.254101 7.431612 2.743056 5.604713 41 H 3.370407 5.086267 3.914362 3.164235 4.529039 42 H 3.392303 7.889434 4.569317 6.930113 6.067432 43 H 2.136292 7.998688 4.032672 6.554415 4.565074 44 H 2.767168 5.160389 2.733534 3.624488 2.602164 45 H 4.082685 4.580702 3.813252 2.537512 3.037218 46 H 4.264762 7.234272 6.100239 2.667430 3.062575 47 H 4.444968 8.479203 6.765098 3.926190 2.525900 48 H 3.092729 7.761552 5.618053 3.760692 2.483248 36 37 38 39 40 36 H 0.000000 37 H 2.331230 0.000000 38 H 4.731363 2.467788 0.000000 39 H 6.296068 4.959795 4.299592 0.000000 40 H 4.746558 4.296714 4.960284 2.483321 0.000000 41 H 8.201692 8.749066 10.023152 7.304671 5.428060 42 H 11.083620 12.179357 13.847637 11.549171 9.483384 43 H 9.694008 11.090511 13.060829 11.510715 9.209870 44 H 5.999487 7.018760 8.976702 8.268725 6.087841 45 H 4.752223 5.403174 7.238003 6.644460 4.580598 46 H 5.825326 6.874962 8.440125 6.318785 3.973489 47 H 5.436996 7.020109 8.906551 7.509643 5.107716 48 H 6.734106 8.116884 9.917012 8.030881 5.641887 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423707 5.905352 4.471913 0.000000 45 H 4.544719 7.154064 6.047153 1.775764 0.000000 46 H 3.528935 6.471878 6.104962 4.763975 4.384920 47 H 4.924643 6.946494 6.033041 4.946465 4.832024 48 H 3.565938 5.209402 4.607704 4.432797 4.734097 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342965 0.0740173 0.0660849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0417004120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9873344320 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001671 -0.000010667 0.000004333 2 9 -0.000000724 -0.000001082 0.000000586 3 9 -0.000000624 0.000001460 0.000001866 4 8 -0.000003015 -0.000006674 0.000001070 5 7 -0.000003199 0.000001300 0.000001409 6 7 0.000000223 -0.000002016 0.000000267 7 7 -0.000002830 -0.000000114 0.000000793 8 7 0.000002071 -0.000001138 -0.000000492 9 7 -0.009857281 0.005783396 -0.008823260 10 6 -0.000000386 0.000000657 0.000001385 11 6 -0.000000383 0.000002271 0.000000075 12 6 0.000000479 -0.000000621 0.000000241 13 6 0.000003117 -0.000001107 -0.000000810 14 6 -0.000000329 -0.000002942 -0.000003310 15 6 -0.000003670 -0.000001436 -0.000000393 16 6 0.000008323 -0.000000446 0.000000280 17 6 -0.000006693 0.000005706 0.000002042 18 6 0.000011108 -0.000005614 0.000000538 19 6 0.009590863 -0.005627128 0.008587149 20 6 -0.000025711 0.000014668 -0.000023323 21 6 0.000018837 -0.000020516 0.000041428 22 6 -0.000128596 0.000059846 0.000057387 23 6 0.000314337 -0.000184472 0.000282999 24 6 0.000024286 0.000002577 -0.000151477 25 6 0.000043193 -0.000015335 0.000015156 26 6 0.000001282 0.000002286 0.000000236 27 6 0.000000375 -0.000000929 0.000000217 28 6 0.000002745 0.000000346 -0.000000661 29 6 0.000000229 0.000000430 0.000000287 30 6 0.000000634 -0.000000146 -0.000000194 31 6 0.000000829 -0.000000217 -0.000000588 32 1 -0.000001276 0.000001204 0.000001275 33 1 -0.000000867 0.000000831 0.000000686 34 1 0.000004069 0.000006513 -0.000001480 35 1 0.000002422 0.000003703 0.000001577 36 1 -0.000001420 -0.000000088 0.000000135 37 1 0.000002361 -0.000003987 0.000003523 38 1 0.000001878 -0.000001391 -0.000005222 39 1 -0.000003569 0.000002191 0.000004362 40 1 0.000004371 -0.000002408 0.000001946 41 1 0.000001074 0.000001114 0.000000189 42 1 0.000000885 0.000000592 0.000000327 43 1 0.000000405 -0.000000185 -0.000000208 44 1 -0.000000736 -0.000000939 -0.000001505 45 1 -0.000000918 0.000001538 0.000000706 46 1 0.000000985 -0.000000313 -0.000000291 47 1 0.000000882 -0.000000763 -0.000001632 48 1 0.000001635 0.000000044 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857281 RMS 0.001679366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438146 RMS 0.000895815 Search for a local minimum. Step number 201 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313832 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89663 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86057 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96352 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92816 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91559 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15487 0.00000 0.00000 0.00001 0.00001 2.15488 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10482 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14474 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10441 -0.00000 0.00000 -0.00000 -0.00000 -3.10441 D5 1.19036 -0.00000 0.00000 -0.00001 -0.00001 1.19035 D6 -0.92771 -0.00000 0.00000 -0.00001 -0.00001 -0.92772 D7 -3.03120 -0.00000 0.00000 -0.00001 -0.00001 -3.03121 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58769 0.00000 0.00000 0.00001 0.00001 -1.58768 D15 2.55532 0.00000 0.00000 0.00001 0.00001 2.55532 D16 0.50305 0.00000 0.00000 0.00001 0.00001 0.50306 D17 1.42465 0.00000 0.00000 0.00000 0.00000 1.42466 D18 -0.71553 0.00000 0.00000 0.00000 0.00000 -0.71552 D19 -2.76779 0.00000 0.00000 0.00000 0.00000 -2.76778 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13223 0.00000 0.00000 0.00000 0.00000 3.13224 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 0.88151 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00795 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04247 D45 1.04596 0.00000 0.00000 0.00000 0.00000 1.04596 D46 -3.11784 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02712 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99812 0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 0.00000 0.00000 0.00001 0.00001 3.09737 D56 -1.08688 0.00000 0.00000 0.00001 0.00001 -1.08687 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08383 D61 -1.10011 0.00000 0.00000 0.00000 0.00000 -1.10011 D62 0.99884 0.00000 0.00000 0.00000 0.00000 0.99884 D63 2.33648 0.00001 0.00000 0.00002 0.00002 2.33650 D64 -0.80266 0.00000 0.00000 0.00001 0.00001 -0.80264 D65 -1.81500 0.00001 0.00000 0.00002 0.00002 -1.81498 D66 1.32905 0.00000 0.00000 0.00002 0.00002 1.32906 D67 0.27392 0.00001 0.00000 0.00002 0.00002 0.27394 D68 -2.86522 0.00000 0.00000 0.00001 0.00001 -2.86520 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84700 0.00001 0.00000 0.00002 0.00002 2.84703 D74 -0.29405 0.00001 0.00000 0.00002 0.00002 -0.29403 D75 -0.30937 0.00001 0.00000 0.00002 0.00002 -0.30935 D76 2.83276 0.00001 0.00000 0.00002 0.00002 2.83278 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10402 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11080 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01079 0.00000 0.00000 0.00000 0.00000 0.01079 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09795 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13111 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033032 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997659 7.961879 6.677062 2 9 0 -2.063580 10.764032 2.812807 3 9 0 2.428526 9.543541 0.019683 4 8 0 1.047526 8.399428 4.456577 5 7 0 1.088814 11.116386 5.117649 6 7 0 2.051598 10.815074 6.012762 7 7 0 2.795249 12.356704 4.529015 8 7 0 -0.522189 7.364787 6.469219 9 7 0 3.799134 4.342504 11.942237 10 6 0 3.048564 11.586911 5.618565 11 6 0 1.553392 12.025900 4.237675 12 6 0 -0.156152 10.396399 5.119336 13 6 0 -0.093553 9.161846 4.176117 14 6 0 -1.385790 8.298846 4.350451 15 6 0 -1.353670 7.072701 3.431148 16 6 0 -1.511322 7.857993 5.780234 17 6 0 -2.202587 7.295506 8.044671 18 6 0 -0.884782 7.047183 7.757635 19 6 0 3.019288 4.800042 11.244122 20 6 0 0.116550 6.480571 8.667589 21 6 0 -0.085519 6.464816 10.054902 22 6 0 0.861139 5.912772 10.902953 23 6 0 2.040170 5.370006 10.372242 24 6 0 2.257392 5.391596 8.987962 25 6 0 1.302064 5.942747 8.147671 26 6 0 0.035873 9.647306 2.741435 27 6 0 1.180622 9.352493 2.001788 28 6 0 1.317667 9.841333 0.710000 29 6 0 0.344419 10.629939 0.111184 30 6 0 -0.802768 10.931702 0.839114 31 6 0 -0.936589 10.439722 2.128148 32 1 0 3.993894 11.599285 6.142994 33 1 0 0.957496 12.408577 3.421006 34 1 0 0.911148 8.008151 5.338995 35 1 0 -2.250413 8.920622 4.100673 36 1 0 -2.740854 7.100010 8.961286 37 1 0 -0.981629 6.908229 10.478710 38 1 0 0.703677 5.905585 11.976744 39 1 0 3.173277 4.973928 8.582216 40 1 0 1.462154 5.957061 7.074868 41 1 0 1.963457 8.752624 2.449221 42 1 0 0.488818 10.996629 -0.899356 43 1 0 -1.595982 11.543412 0.422038 44 1 0 -0.966290 11.065336 4.823497 45 1 0 -0.324538 10.071589 6.147867 46 1 0 -0.460344 6.479311 3.636955 47 1 0 -2.236973 6.447499 3.587177 48 1 0 -1.328086 7.382498 2.383114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863849 0.000000 3 F 8.733031 5.428642 0.000000 4 O 4.635247 4.239376 4.785623 0.000000 5 N 5.392767 3.920974 5.500720 2.796530 0.000000 6 N 5.837551 5.213157 6.138067 3.043882 1.348692 7 N 7.581976 5.393532 5.327517 4.326640 2.190159 8 N 2.554930 5.224949 7.419582 2.754127 4.300763 9 N 9.328362 12.607694 13.079627 8.947910 9.990311 10 C 7.128680 5.889263 5.992268 3.938834 2.076760 11 C 6.571068 4.087180 4.971863 3.668121 1.348110 12 C 4.053092 3.015545 5.780518 2.424042 1.438167 13 C 4.016028 2.882121 4.876731 1.400714 2.470769 14 C 2.850401 2.983436 5.903713 2.437705 3.827635 15 C 3.745570 3.809493 5.661109 2.928729 5.016114 16 C 1.739048 4.189949 7.179654 2.931369 4.221001 17 C 1.716552 6.278726 9.534218 4.965511 5.830944 18 C 2.543336 6.297290 8.779847 4.057014 5.236700 19 C 8.188950 11.510508 12.199910 7.931847 9.008696 20 C 3.981804 7.574924 9.461146 4.720312 5.919303 21 C 4.704419 8.651238 10.793729 6.030568 6.884230 22 C 6.078430 9.876191 11.579497 6.911871 7.784547 23 C 6.764013 10.152898 11.168916 6.719957 7.844534 24 C 6.289847 9.255615 9.884228 5.571740 7.008432 25 C 4.972646 7.939341 8.960961 4.441199 5.999421 26 C 5.247107 2.379049 3.625395 2.349968 2.985510 27 C 6.422618 3.629744 2.350001 2.636671 3.581666 28 C 7.600014 4.087298 1.341352 4.023544 4.594073 29 C 7.835737 3.621492 2.352049 4.934773 5.084825 30 C 6.907896 2.348026 3.611055 4.787697 4.681672 31 C 5.574974 1.357956 4.070966 3.677104 3.673860 32 H 7.899226 6.962814 6.646156 4.665209 3.118336 33 H 6.783677 3.493041 4.684161 4.141713 2.136726 34 H 4.131747 4.777605 5.740639 0.974863 3.121167 35 H 2.848744 2.256472 6.239790 3.357784 4.123840 36 H 2.454882 7.189405 10.613463 6.027662 6.750643 37 H 4.430247 8.648925 11.312174 6.527422 7.122942 38 H 6.783426 10.734988 12.616701 7.930347 8.622527 39 H 7.116032 9.707526 9.734115 5.768342 7.353775 40 H 4.905862 7.328229 7.973227 3.604514 5.530708 41 H 6.566017 4.516080 2.597016 2.234537 3.670542 42 H 8.875096 4.510986 2.592019 5.978597 6.048031 43 H 7.342847 2.557706 4.511988 5.757627 5.425794 44 H 4.146517 2.310347 6.075958 3.361123 2.076676 45 H 3.446229 3.824444 6.738905 2.745750 2.037282 46 H 4.228265 4.648486 5.551552 2.575325 5.108308 47 H 3.524114 4.388869 6.639230 3.918395 5.933103 48 H 4.643398 3.487171 4.936401 3.313145 5.221208 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328650 6.299922 0.000000 9 N 8.950236 10.963167 7.600130 0.000000 10 C 1.321009 1.357891 5.594660 9.645394 0.000000 11 C 2.205730 1.317771 5.569003 11.110275 2.082092 12 C 2.418193 3.591941 3.338688 9.942128 3.454960 13 C 3.272323 4.321669 2.944736 9.934370 4.223090 14 C 4.572780 5.829166 2.471325 10.008561 5.664184 15 C 5.680311 6.807314 3.163313 10.317171 6.674020 16 C 4.636032 6.352204 1.302434 8.861709 5.892667 17 C 5.883375 7.934351 2.304471 7.741569 7.202551 18 C 5.085657 7.222024 1.375632 6.838512 6.376203 19 C 8.030203 10.111676 6.474541 1.142307 8.815290 20 C 5.438789 7.670212 2.454110 5.371786 6.630834 21 C 6.311173 8.576047 3.722600 4.812149 7.465883 22 C 7.025932 9.267800 4.866204 3.489652 8.056391 23 C 6.975239 9.139332 5.077246 2.571887 7.890768 24 C 6.189368 8.287595 4.238352 3.493609 7.096529 25 C 5.372077 7.514194 2.857850 4.816105 6.426759 26 C 4.016019 4.260333 4.406551 11.267556 4.595242 27 C 4.357253 4.244900 5.177690 11.435433 4.643587 28 C 5.441150 4.805749 6.533525 12.749822 5.489723 29 C 6.146329 5.339056 7.199780 13.836211 6.209625 30 C 5.909961 5.347123 6.670809 13.706728 6.172941 31 C 4.915320 4.833797 5.335901 12.486772 5.420378 32 H 2.098681 2.148339 6.199388 9.291396 1.081124 33 H 3.233189 2.146558 6.076256 12.072606 3.142764 34 H 3.103772 4.807891 1.935401 8.085805 4.177826 35 H 5.074676 6.119546 3.319245 10.910835 6.123092 36 H 6.742632 8.827587 3.347085 7.698140 8.051300 37 H 6.663978 8.907837 4.061472 5.619658 7.858342 38 H 7.841496 10.072749 5.827938 3.467891 8.843212 39 H 6.479139 8.430701 4.882360 3.475649 7.247781 40 H 5.007575 7.015265 2.507215 5.635562 6.027664 41 H 4.118288 4.243444 4.925943 10.627146 4.388096 42 H 7.088908 6.052821 8.276974 14.837186 7.027376 43 H 6.715021 6.067257 7.428481 14.617638 6.969762 44 H 3.253403 3.987923 4.074271 10.889546 4.125921 45 H 2.493401 4.192315 2.732966 9.132459 3.735530 46 H 5.545552 6.777787 2.968099 9.575323 6.505904 47 H 6.584149 7.818505 3.476790 10.520106 7.647026 48 H 6.031516 6.808048 4.164857 11.265291 6.877521 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304394 1.554896 0.000000 14 C 4.747888 2.550083 1.563662 0.000000 15 C 5.799627 3.915481 2.550961 1.532834 0.000000 16 C 5.398463 2.952419 2.506651 1.501463 2.481883 17 C 7.139834 4.728744 4.785078 3.914219 4.696264 18 C 6.566768 4.325364 4.233807 3.664229 4.351896 19 C 10.171144 8.883447 8.869713 8.897698 9.237440 20 C 7.241500 5.291330 5.235141 4.919433 5.471058 21 C 8.212905 6.310478 6.467933 6.131486 6.771399 22 C 9.070583 7.388370 7.531151 7.326480 7.879002 23 C 9.064810 7.594832 7.571182 7.521786 7.911770 24 C 8.189923 6.770489 6.549472 6.575058 6.836964 25 C 7.235744 5.579626 5.299396 5.214848 5.529495 26 C 3.193635 2.500486 1.520109 2.535430 3.005848 27 C 3.505032 3.549058 2.527364 3.634950 3.696371 28 C 4.156007 4.682146 3.803578 4.789659 4.712325 29 C 4.520868 5.038522 4.344053 5.137996 5.153602 30 C 4.277730 4.361762 3.843301 4.427340 4.681242 31 C 3.628508 3.091628 2.556922 3.118295 3.634363 32 H 3.125427 4.440461 5.149460 6.561030 7.512690 33 H 1.080963 2.858915 3.495162 4.821281 5.814909 34 H 4.215174 2.625092 1.921646 2.517468 3.105535 35 H 4.912276 2.757086 2.171619 1.093877 2.160375 36 H 8.063339 5.683964 5.844418 4.953100 5.701530 37 H 8.459752 6.447607 6.752049 6.297041 7.059292 38 H 9.903205 8.242012 8.490501 8.261593 8.866908 39 H 8.439750 7.244296 6.901054 7.053226 7.171583 40 H 6.699910 5.113780 4.592781 4.584451 4.738166 41 H 3.752474 3.784740 2.716785 3.877892 3.845732 42 H 5.346195 6.082838 5.428260 6.192953 6.127417 43 H 4.970959 5.045132 4.692788 5.099394 5.394508 44 H 2.759469 1.091477 2.191813 2.837820 4.246155 45 H 3.315839 1.091665 2.183755 2.738535 4.175284 46 H 5.931327 4.199234 2.760657 2.162460 1.092017 47 H 6.775587 4.719231 3.508388 2.175911 1.093365 48 H 5.770918 4.236029 2.811586 2.171046 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227124 1.371373 0.000000 19 C 7.728619 6.613002 5.696226 0.000000 20 C 3.589439 2.535850 1.466877 4.229491 0.000000 21 C 4.716634 3.035300 2.501081 3.718272 1.402040 22 C 5.971155 4.412271 3.772022 2.451974 2.423564 23 C 6.315830 5.208274 4.266665 1.429583 2.799913 24 C 5.529542 4.940251 3.758714 2.453707 2.423162 25 C 4.145850 3.758077 2.480767 3.720569 1.401790 26 C 3.850942 6.218198 5.724553 10.231931 6.719674 27 C 4.874090 7.224523 6.535298 10.465478 7.335740 28 C 6.135478 8.524719 7.894759 11.801604 8.721274 29 C 6.577659 8.974737 8.533188 12.848538 9.512163 30 C 5.862117 8.191549 7.934870 12.667658 9.052223 31 C 4.509255 6.818658 6.572909 11.426107 7.716752 32 H 6.666053 7.780442 6.865143 8.555763 6.899900 33 H 5.689362 7.583397 7.137569 11.105941 7.960846 34 H 2.466901 4.186155 3.162063 7.043205 3.747589 35 H 2.120463 4.265960 4.329907 9.786613 5.693249 36 H 3.493619 1.080802 2.212819 6.609117 2.938489 37 H 4.822686 2.750503 2.726341 4.586682 2.160798 38 H 6.864026 5.083251 4.650519 2.668523 3.409668 39 H 6.173686 5.880356 4.631000 2.672020 3.408936 40 H 3.759146 4.020234 2.676312 4.598482 2.149762 41 H 4.895927 7.126583 6.261011 9.699895 6.873237 42 H 7.646471 10.046771 9.613969 13.865966 10.585830 43 H 6.503826 8.747412 8.633242 13.560651 9.826201 44 H 3.391085 5.110383 4.976080 9.816475 6.080268 45 H 2.538427 3.851178 3.471636 8.058672 4.408964 46 H 2.756622 4.809319 4.181224 8.532103 5.063604 47 H 2.706579 4.537572 4.425016 9.432455 5.599174 48 H 3.435127 5.729359 5.403187 10.202265 6.511150 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789156 2.426590 1.401385 0.000000 25 C 2.415672 2.790500 2.412788 1.386545 0.000000 26 C 7.976827 9.013222 8.974503 7.878154 6.674907 27 C 8.648377 9.548009 9.309324 8.102763 7.029438 28 C 10.034789 10.933357 10.671162 9.444994 8.397510 29 C 10.789375 11.789018 11.654689 10.483172 9.352646 30 C 10.266366 11.368337 11.397161 10.317998 9.095879 31 C 8.908289 10.036050 10.125621 9.096271 7.840218 32 H 7.635929 8.050329 7.778657 7.045899 6.577318 33 H 8.967984 9.908799 9.951550 9.050898 8.016674 34 H 5.061126 5.945648 5.793796 4.687611 3.508187 35 H 6.794894 8.062253 8.387404 7.527279 6.153538 36 H 2.941135 4.260746 5.276543 5.282221 4.283272 37 H 1.085930 2.136986 3.392453 3.874760 3.403110 38 H 2.151522 1.085299 2.155803 3.407496 3.875725 39 H 3.874442 3.407819 2.155227 1.085321 2.151482 40 H 3.396132 3.875231 3.398736 2.147576 1.084777 41 H 8.202362 8.985847 8.615233 7.357856 6.387894 42 H 11.868570 12.856077 12.693088 11.502318 10.394797 43 H 10.993894 12.148709 12.261284 11.228018 9.972539 44 H 7.021975 8.176075 8.500833 7.741203 6.514330 45 H 5.322674 6.427474 6.748486 6.052672 4.867483 46 H 6.428900 7.406889 7.269609 6.099385 4.872427 47 H 6.816196 7.962714 8.092716 7.105120 5.794625 48 H 7.825755 8.918545 8.900642 7.774533 6.497746 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571962 5.487455 6.306347 7.116251 7.182254 33 H 2.989285 3.376924 3.751003 3.807143 3.456278 34 H 3.193783 3.607884 4.995339 5.875795 5.633258 35 H 2.757300 4.045224 5.007551 5.056772 4.096082 36 H 7.272240 8.299775 9.595320 10.015169 9.187368 37 H 8.270628 9.083390 10.455504 11.094825 10.447112 38 H 9.986860 10.564488 11.950173 12.776545 12.311703 39 H 8.111627 8.151352 9.439635 10.571248 10.547969 40 H 5.867779 6.111003 7.457881 8.460379 8.292259 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937652 4.861636 4.910542 3.989976 45 H 3.451622 4.469069 5.685091 6.099246 5.399200 46 H 3.329321 3.690761 4.799123 5.505126 5.269626 47 H 4.014956 4.757353 5.694886 6.019877 5.451319 48 H 2.667983 3.212462 3.980602 4.301723 3.905989 31 32 33 34 35 31 C 0.000000 32 H 6.463222 0.000000 33 H 3.022487 4.157389 0.000000 34 H 4.431276 4.800623 4.800477 0.000000 35 H 2.815076 7.094906 4.787323 3.515894 0.000000 36 H 7.816701 8.575727 8.517827 5.223297 5.213513 37 H 9.066717 8.096930 9.155612 5.586511 6.807268 38 H 10.965570 8.790700 10.749604 6.965884 8.935860 39 H 9.403238 7.107643 9.317821 4.984197 8.067034 40 H 7.093536 6.254022 7.431518 2.742961 5.604613 41 H 3.370408 5.086268 3.914374 3.164236 4.529042 42 H 3.392302 7.889451 4.569331 6.930107 6.067412 43 H 2.136292 7.998698 4.032687 6.554406 4.565048 44 H 2.767161 5.160388 2.733538 3.624485 2.602162 45 H 4.082679 4.580692 3.813253 2.537512 3.037223 46 H 4.264758 7.234266 6.100254 2.667449 3.062577 47 H 4.444953 8.479199 6.765109 3.926216 2.525905 48 H 3.092717 7.761538 5.618059 3.760698 2.483248 36 37 38 39 40 36 H 0.000000 37 H 2.331143 0.000000 38 H 4.731219 2.467723 0.000000 39 H 6.296099 4.959986 4.299969 0.000000 40 H 4.746597 4.296853 4.960477 2.483262 0.000000 41 H 8.201748 8.749173 10.023292 7.304508 5.427991 42 H 11.083622 12.179393 13.847702 11.549002 9.483295 43 H 9.693983 11.090492 13.060810 11.510537 9.209759 44 H 5.999516 7.018776 8.976679 8.268570 6.087733 45 H 4.752282 5.403222 7.237998 6.644314 4.580496 46 H 5.825332 6.874979 8.440154 6.318622 3.973411 47 H 5.436977 7.020071 8.906511 7.509503 5.107648 48 H 6.734096 8.116874 9.917009 8.030713 5.641797 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423714 5.905345 4.471902 0.000000 45 H 4.544730 7.154062 6.047144 1.775764 0.000000 46 H 3.528948 6.471877 6.104956 4.763978 4.384927 47 H 4.924648 6.946474 6.033018 4.946468 4.832036 48 H 3.565932 5.209386 4.607689 4.432794 4.734098 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344430 0.0740716 0.0661376 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9282237853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8738768618 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002885 0.000005161 -0.000028751 2 9 0.000002138 0.000000811 -0.000004375 3 9 0.000007245 -0.000000205 -0.000003860 4 8 0.000001593 0.000003709 -0.000013099 5 7 0.000003898 0.000003738 0.000002381 6 7 -0.000000940 0.000002789 -0.000004611 7 7 0.000005686 0.000003979 0.000001103 8 7 -0.000005757 0.000011668 0.000003884 9 7 0.035483647 -0.020812890 0.031760535 10 6 -0.000003262 0.000001133 -0.000000941 11 6 -0.000004129 -0.000003311 0.000004292 12 6 -0.000005779 -0.000004465 0.000002095 13 6 -0.000001508 -0.000010451 0.000001550 14 6 0.000001249 -0.000006461 -0.000000690 15 6 -0.000001776 0.000004205 -0.000003551 16 6 -0.000023545 0.000007985 -0.000000254 17 6 0.000028641 -0.000006680 -0.000005095 18 6 -0.000042207 0.000007354 -0.000007329 19 6 -0.034527273 0.020255793 -0.030906100 20 6 0.000093233 -0.000048568 0.000083909 21 6 -0.000079455 0.000051769 -0.000152819 22 6 0.000460928 -0.000214125 -0.000206637 23 6 -0.001132728 0.000663820 -0.001017696 24 6 -0.000087235 -0.000008396 0.000546429 25 6 -0.000144295 0.000078208 -0.000052132 26 6 0.000004470 0.000002703 0.000003426 27 6 -0.000000902 0.000001088 -0.000001348 28 6 -0.000005951 0.000002364 0.000004219 29 6 0.000002141 -0.000000163 -0.000000504 30 6 -0.000000420 0.000000326 0.000000130 31 6 -0.000001803 -0.000000015 0.000001227 32 1 -0.000001041 0.000001232 0.000001191 33 1 -0.000001021 0.000000176 0.000000909 34 1 -0.000005026 -0.000004276 0.000015086 35 1 0.000002936 0.000002240 0.000001423 36 1 0.000003227 -0.000001489 -0.000003849 37 1 -0.000013742 0.000006553 -0.000014397 38 1 -0.000011220 0.000002279 0.000018186 39 1 0.000014700 -0.000004077 -0.000013667 40 1 -0.000014756 0.000006618 -0.000006582 41 1 0.000000047 0.000000718 0.000001853 42 1 0.000000893 0.000000648 0.000000011 43 1 0.000000222 -0.000000133 -0.000000360 44 1 -0.000000012 -0.000000538 -0.000001086 45 1 -0.000002118 -0.000001466 -0.000001521 46 1 0.000000833 -0.000000447 0.000000918 47 1 0.000001159 0.000000678 0.000000290 48 1 0.000001902 -0.000001592 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483647 RMS 0.006045009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971239 RMS 0.003224552 Search for a local minimum. Step number 202 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46126 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86058 -0.00001 0.00000 -0.00001 -0.00001 1.86057 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96352 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92816 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91486 -0.00001 0.00000 -0.00001 -0.00001 1.91485 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92706 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14474 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D5 1.19035 -0.00000 0.00000 -0.00000 -0.00000 1.19035 D6 -0.92772 0.00000 0.00000 0.00000 0.00000 -0.92772 D7 -3.03121 -0.00000 0.00000 -0.00000 -0.00000 -3.03121 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 -0.00000 0.00000 -0.00000 -0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58768 0.00000 0.00000 0.00000 0.00000 -1.58768 D15 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 D16 0.50306 0.00000 0.00000 0.00000 0.00000 0.50306 D17 1.42466 0.00000 0.00000 0.00000 0.00000 1.42466 D18 -0.71552 0.00000 0.00000 0.00000 0.00000 -0.71552 D19 -2.76778 0.00000 0.00000 0.00000 0.00000 -2.76778 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16126 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04247 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04596 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08687 -0.00000 0.00000 -0.00000 -0.00000 -1.08688 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08383 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10011 -0.00000 0.00000 -0.00000 -0.00000 -1.10011 D62 0.99884 -0.00000 0.00000 -0.00000 -0.00000 0.99884 D63 2.33650 0.00001 0.00000 0.00001 0.00001 2.33650 D64 -0.80264 0.00001 0.00000 0.00001 0.00001 -0.80264 D65 -1.81498 0.00001 0.00000 0.00000 0.00000 -1.81498 D66 1.32906 0.00001 0.00000 0.00000 0.00000 1.32907 D67 0.27394 0.00001 0.00000 0.00001 0.00001 0.27394 D68 -2.86520 0.00001 0.00000 0.00001 0.00001 -2.86520 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03172 D73 2.84703 0.00000 0.00000 0.00000 0.00000 2.84703 D74 -0.29403 0.00000 0.00000 0.00000 0.00000 -0.29402 D75 -0.30935 0.00000 0.00000 0.00000 0.00000 -0.30935 D76 2.83278 0.00000 0.00000 0.00000 0.00000 2.83279 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10402 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00703 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01079 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 0.00000 0.00000 0.00000 0.00000 -3.13111 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.968822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998215 7.962331 6.676445 2 9 0 -2.063651 10.764429 2.812214 3 9 0 2.428623 9.543595 0.019507 4 8 0 1.047144 8.399599 4.456278 5 7 0 1.088569 11.116562 5.117340 6 7 0 2.051262 10.815193 6.012529 7 7 0 2.795135 12.356767 4.528835 8 7 0 -0.522771 7.365095 6.468786 9 7 0 3.816626 4.331712 11.958750 10 6 0 3.048310 11.586963 5.618408 11 6 0 1.553277 12.026041 4.237400 12 6 0 -0.156449 10.396657 5.118927 13 6 0 -0.093855 9.162097 4.175718 14 6 0 -1.386162 8.299187 4.349949 15 6 0 -1.354051 7.073038 3.430653 16 6 0 -1.511831 7.858355 5.779726 17 6 0 -2.203259 7.295913 8.044117 18 6 0 -0.885454 7.047512 7.757185 19 6 0 3.018781 4.799880 11.244413 20 6 0 0.115807 6.480838 8.667229 21 6 0 -0.086295 6.465077 10.054463 22 6 0 0.860381 5.912936 10.902554 23 6 0 2.039263 5.370174 10.372030 24 6 0 2.256524 5.391754 8.987961 25 6 0 1.301288 5.942960 8.147480 26 6 0 0.035728 9.647545 2.741045 27 6 0 1.180521 9.352648 2.001502 28 6 0 1.317719 9.841471 0.709723 29 6 0 0.344584 10.630145 0.110815 30 6 0 -0.802647 10.931995 0.838640 31 6 0 -0.936621 10.440030 2.127665 32 1 0 3.993600 11.599278 6.142912 33 1 0 0.957470 12.408752 3.420682 34 1 0 0.910656 8.008334 5.338693 35 1 0 -2.250725 8.921017 4.100098 36 1 0 -2.741598 7.100453 8.960694 37 1 0 -0.982402 6.908532 10.478245 38 1 0 0.702859 5.905756 11.976347 39 1 0 3.172428 4.974028 8.582293 40 1 0 1.461491 5.957239 7.074690 41 1 0 1.963271 8.752723 2.449009 42 1 0 0.489102 10.996820 -0.899713 43 1 0 -1.595779 11.543761 0.421489 44 1 0 -0.966516 11.065649 4.823017 45 1 0 -0.324945 10.071860 6.147444 46 1 0 -0.460781 6.479589 3.636534 47 1 0 -2.237409 6.447896 3.586616 48 1 0 -1.328364 7.382825 2.382617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863891 0.000000 3 F 8.733028 5.428644 0.000000 4 O 4.635221 4.239388 4.785619 0.000000 5 N 5.392753 3.920981 5.500715 2.796535 0.000000 6 N 5.837535 5.213166 6.138052 3.043890 1.348690 7 N 7.581965 5.393527 5.327505 4.326652 2.190163 8 N 2.554924 5.224969 7.419555 2.754092 4.300736 9 N 9.355544 12.633947 13.100985 8.972448 10.014059 10 C 7.128665 5.889264 5.992250 3.938846 2.076760 11 C 6.571054 4.087174 4.971860 3.668127 1.348110 12 C 4.053077 3.015560 5.780519 2.424042 1.438171 13 C 4.016015 2.882135 4.876733 1.400713 2.470772 14 C 2.850398 2.983460 5.903716 2.437697 3.827635 15 C 3.745568 3.809510 5.661112 2.928721 5.016113 16 C 1.739037 4.189975 7.179647 2.931350 4.220989 17 C 1.716565 6.278766 9.534190 4.965464 5.830910 18 C 2.543354 6.297329 8.779818 4.056978 5.236671 19 C 8.189730 11.511253 12.200395 7.932472 9.009285 20 C 3.981856 7.574984 9.461115 4.720291 5.919283 21 C 4.704471 8.651273 10.793629 6.030484 6.884171 22 C 6.078551 9.876262 11.579369 6.911791 7.784504 23 C 6.764083 10.152966 11.168876 6.719959 7.844525 24 C 6.289932 9.255776 9.884360 5.571883 7.008513 25 C 4.972678 7.939423 8.960994 4.441243 5.999430 26 C 5.247106 2.379052 3.625400 2.349969 2.985508 27 C 6.422609 3.629743 2.350005 2.636667 3.581661 28 C 7.600014 4.087296 1.341356 4.023540 4.594067 29 C 7.835753 3.621490 2.352051 4.934771 5.084821 30 C 6.907922 2.348022 3.611057 4.787698 4.681670 31 C 5.574994 1.357954 4.070970 3.677108 3.673860 32 H 7.899209 6.962816 6.646133 4.665220 3.118336 33 H 6.783663 3.493023 4.684166 4.141716 2.136724 34 H 4.131703 4.777621 5.740644 0.974872 3.121175 35 H 2.848751 2.256503 6.239802 3.357779 4.123843 36 H 2.454890 7.189446 10.613433 6.027613 6.750606 37 H 4.430314 8.648992 11.312111 6.527360 7.122903 38 H 6.783540 10.735064 12.616583 7.930273 8.622485 39 H 7.116112 9.707682 9.734244 5.768481 7.353849 40 H 4.905911 7.328328 7.973262 3.604565 5.530724 41 H 6.565994 4.516081 2.597020 2.234527 3.670535 42 H 8.875115 4.510982 2.592020 5.978595 6.048026 43 H 7.342883 2.557700 4.511990 5.757631 5.425793 44 H 4.146514 2.310361 6.075963 3.361123 2.076678 45 H 3.446204 3.824461 6.738903 2.745747 2.037287 46 H 4.228257 4.648499 5.551546 2.575316 5.108306 47 H 3.524114 4.388889 6.639237 3.918385 5.933101 48 H 4.643402 3.487183 4.936412 3.313146 5.221213 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328625 6.299897 0.000000 9 N 8.972713 10.984015 7.627023 0.000000 10 C 1.321009 1.357890 5.594635 9.665864 0.000000 11 C 2.205726 1.317773 5.568974 11.133045 2.082090 12 C 2.418199 3.591947 3.338665 9.967550 3.454966 13 C 3.272328 4.321675 2.944715 9.959923 4.223095 14 C 4.572783 5.829168 2.471324 10.035124 5.664186 15 C 5.680314 6.807316 3.163318 10.343075 6.674023 16 C 4.636024 6.352196 1.302440 8.888757 5.892659 17 C 5.883335 7.934317 2.304451 7.768516 7.202510 18 C 5.085622 7.221992 1.375635 6.865732 6.376166 19 C 8.030734 10.112149 6.475301 1.168766 8.815742 20 C 5.438754 7.670179 2.454148 5.398973 6.630792 21 C 6.311093 8.575967 3.722582 4.838424 7.465793 22 C 7.025857 9.267714 4.866228 3.514997 8.056291 23 C 6.975216 9.139298 5.077306 2.599058 7.890727 24 C 6.189428 8.287660 4.238489 3.518976 7.096579 25 C 5.372070 7.514193 2.857913 4.842399 6.426746 26 C 4.016016 4.260329 4.406535 11.292447 4.595238 27 C 4.357243 4.244894 5.177664 11.458867 4.643577 28 C 5.441137 4.805735 6.533502 12.772728 5.489706 29 C 6.146317 5.339038 7.199768 13.859974 6.209606 30 C 5.909955 5.347107 6.670806 13.731652 6.172927 31 C 4.915319 4.833788 5.335901 12.512200 5.420371 32 H 2.098681 2.148337 6.199363 9.309823 1.081124 33 H 3.233185 2.146560 6.076227 12.095948 3.142761 34 H 3.103787 4.807910 1.935350 8.110941 4.177845 35 H 5.074681 6.119550 3.319247 10.937681 6.123096 36 H 6.742587 8.827549 3.347064 7.724284 8.051254 37 H 6.663914 8.907779 4.061462 5.644694 7.858269 38 H 7.841421 10.072666 5.827955 3.489050 8.843113 39 H 6.479191 8.430760 4.882480 3.496858 7.247823 40 H 5.007567 7.015265 2.507284 5.660657 6.027648 41 H 4.118276 4.243443 4.925904 10.649668 4.388087 42 H 7.088894 6.052800 8.276962 14.860557 7.027355 43 H 6.715016 6.067239 7.428485 14.642956 6.969748 44 H 3.253406 3.987925 4.074257 10.915266 4.125923 45 H 2.493413 4.192325 2.732942 9.158231 3.735541 46 H 5.545554 6.777788 2.968100 9.600462 6.505906 47 H 6.584150 7.818506 3.476800 10.546193 7.647026 48 H 6.031524 6.808054 4.164862 11.290816 6.877528 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304394 1.554896 0.000000 14 C 4.747885 2.550079 1.563659 0.000000 15 C 5.799624 3.915478 2.550957 1.532833 0.000000 16 C 5.398450 2.952405 2.506640 1.501462 2.481887 17 C 7.139802 4.728719 4.785054 3.914216 4.696262 18 C 6.566738 4.325348 4.233794 3.664241 4.351910 19 C 10.171693 8.884119 8.870394 8.898444 9.238169 20 C 7.241476 5.291333 5.235149 4.919473 5.471098 21 C 8.212840 6.310448 6.467891 6.131484 6.771387 22 C 9.070526 7.388372 7.531132 7.326512 7.879014 23 C 9.064791 7.594852 7.571206 7.521843 7.911829 24 C 8.190003 6.770592 6.549615 6.575217 6.837151 25 C 7.235751 5.579655 5.299449 5.214924 5.529589 26 C 3.193630 2.500484 1.520111 2.535432 3.005850 27 C 3.505027 3.549054 2.527362 3.634948 3.696370 28 C 4.156000 4.682145 3.803578 4.789662 4.712328 29 C 4.520859 5.038525 4.344056 5.138006 5.153610 30 C 4.277719 4.361767 3.843307 4.427354 4.681253 31 C 3.628499 3.091634 2.556929 3.118308 3.634372 32 H 3.125425 4.440467 5.149465 6.561033 7.512694 33 H 1.080963 2.858912 3.495159 4.821273 5.814901 34 H 4.215184 2.625090 1.921646 2.517456 3.105527 35 H 4.912276 2.757085 2.171618 1.093877 2.160372 36 H 8.063304 5.683937 5.844392 4.953094 5.701526 37 H 8.459712 6.447597 6.752031 6.297059 7.059302 38 H 9.903151 8.242015 8.490485 8.261626 8.866922 39 H 8.439825 7.244394 6.901191 7.053380 7.171768 40 H 6.699925 5.113821 4.592848 4.584546 4.738280 41 H 3.752472 3.784731 2.716777 3.877883 3.845725 42 H 5.346185 6.082841 5.428264 6.192963 6.127426 43 H 4.970947 5.045140 4.692795 5.099411 5.394521 44 H 2.759466 1.091477 2.191813 2.837818 4.246152 45 H 3.315842 1.091664 2.183753 2.738529 4.175278 46 H 5.931323 4.199229 2.760652 2.162459 1.092017 47 H 6.775582 4.719225 3.508383 2.175908 1.093365 48 H 5.770920 4.236031 2.811588 2.171049 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227142 1.371365 0.000000 19 C 7.729393 6.613756 5.696987 0.000000 20 C 3.589489 2.535879 1.466909 4.230219 0.000000 21 C 4.716646 3.035344 2.501074 3.718919 1.401967 22 C 5.971216 4.412389 3.772075 2.452438 2.423547 23 C 6.315899 5.208324 4.266714 1.430295 2.799929 24 C 5.529683 4.940275 3.758772 2.454165 2.423147 25 C 4.145918 3.758059 2.480767 3.721211 1.401719 26 C 3.850938 6.218184 5.724545 10.232582 6.719680 27 C 4.874079 7.224495 6.535273 10.466055 7.335722 28 C 6.135473 8.524699 7.894739 11.802158 8.721258 29 C 6.577663 8.974736 8.533184 12.849137 9.512166 30 C 5.862127 8.191563 7.934881 12.668317 9.052246 31 C 4.509264 6.818669 6.572922 11.426793 7.716781 32 H 6.666046 7.780397 6.865101 8.556132 6.899846 33 H 5.689345 7.583369 7.137544 11.106516 7.960830 34 H 2.466870 4.186088 3.162008 7.043855 3.747556 35 H 2.120463 4.265970 4.329928 9.787375 5.693297 36 H 3.493609 1.080799 2.212805 6.609839 2.938504 37 H 4.822711 2.750551 2.726331 4.587254 2.160733 38 H 6.864081 5.083354 4.650556 2.668742 3.409635 39 H 6.173817 5.880374 4.631042 2.672231 3.408904 40 H 3.759231 4.020227 2.676312 4.599046 2.149698 41 H 4.895907 7.126535 6.260968 9.700423 6.873197 42 H 7.646476 10.046772 9.613965 13.866548 10.585831 43 H 6.503842 8.747440 8.633264 13.561334 9.826237 44 H 3.391076 5.110375 4.976077 9.817168 6.080286 45 H 2.538409 3.851145 3.471617 8.059366 4.408970 46 H 2.756624 4.809304 4.181226 8.532796 5.063630 47 H 2.706582 4.537578 4.425038 9.433204 5.599226 48 H 3.435133 5.729361 5.403201 10.202975 6.511187 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411982 1.402073 0.000000 24 C 2.788951 2.426214 1.401184 0.000000 25 C 2.415487 2.790293 2.412740 1.386619 0.000000 26 C 7.976783 9.013190 8.974519 7.878302 6.674963 27 C 8.648299 9.547923 9.309311 8.102905 7.029481 28 C 10.034712 10.933268 10.671143 9.445134 8.397552 29 C 10.789327 11.788967 11.654689 10.483318 9.352698 30 C 10.266348 11.368333 11.397185 10.318150 9.095941 31 C 8.908279 10.036059 10.125655 9.096424 7.840284 32 H 7.635823 8.050201 7.778599 7.045927 6.577292 33 H 8.967930 9.908757 9.951538 9.050989 8.016689 34 H 5.061031 5.945567 5.793801 4.687750 3.508225 35 H 6.794914 8.062316 8.387468 7.527429 6.153610 36 H 2.941201 4.260900 5.276587 5.282198 4.283227 37 H 1.085934 2.137078 3.392387 3.874559 3.402945 38 H 2.151567 1.085309 2.155611 3.407128 3.875529 39 H 3.874247 3.407451 2.155030 1.085331 2.151525 40 H 3.395966 3.875027 3.398664 2.147663 1.084779 41 H 8.202254 8.985721 8.615200 7.357989 6.387923 42 H 11.868519 12.856020 12.693083 11.502462 10.394847 43 H 10.993896 12.148730 12.261320 11.228172 9.972607 44 H 7.021971 8.176110 8.500865 7.741307 6.514363 45 H 5.322653 6.427498 6.748516 6.052761 4.867504 46 H 6.428862 7.406863 7.269658 6.099582 4.872524 47 H 6.816203 7.962753 8.092790 7.105307 5.794722 48 H 7.825740 8.918548 8.900696 7.774725 6.497840 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571957 5.487443 6.306327 7.116230 7.182239 33 H 2.989277 3.376921 3.751001 3.807137 3.456265 34 H 3.193789 3.607887 4.995343 5.875801 5.633265 35 H 2.757306 4.045227 5.007561 5.056790 4.096104 36 H 7.272225 8.299745 9.595299 10.015169 9.187383 37 H 8.270613 9.083343 10.455463 11.094814 10.447131 38 H 9.986834 10.564410 11.950093 12.776504 12.311707 39 H 8.111771 8.151492 9.439773 10.571391 10.548116 40 H 5.867848 6.111054 7.457931 8.460442 8.292336 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937650 4.861638 4.910549 3.989985 45 H 3.451620 4.469063 5.685088 6.099249 5.399206 46 H 3.329319 3.690754 4.799118 5.505126 5.269630 47 H 4.014959 4.757354 5.694892 6.019891 5.451335 48 H 2.667991 3.212469 3.980612 4.301735 3.906002 31 32 33 34 35 31 C 0.000000 32 H 6.463215 0.000000 33 H 3.022473 4.157387 0.000000 34 H 4.431285 4.800644 4.800483 0.000000 35 H 2.815095 7.094911 4.787318 3.515884 0.000000 36 H 7.816713 8.575675 8.517798 5.223227 5.213521 37 H 9.066740 8.096839 9.155584 5.586433 6.807312 38 H 10.965586 8.790570 10.749567 6.965807 8.935925 39 H 9.403388 7.107661 9.317908 4.984332 8.067180 40 H 7.093618 6.253989 7.431543 2.743008 5.604705 41 H 3.370407 5.086258 3.914375 3.164236 4.529038 42 H 3.392303 7.889426 4.569326 6.930113 6.067431 43 H 2.136292 7.998682 4.032672 6.554415 4.565074 44 H 2.767167 5.160390 2.733531 3.624482 2.602163 45 H 4.082685 4.580704 3.813251 2.537504 3.037218 46 H 4.264763 7.234269 6.100246 2.667442 3.062575 47 H 4.444966 8.479201 6.765101 3.926201 2.525900 48 H 3.092728 7.761545 5.618057 3.760699 2.483249 36 37 38 39 40 36 H 0.000000 37 H 2.331215 0.000000 38 H 4.731357 2.467787 0.000000 39 H 6.296076 4.959794 4.299592 0.000000 40 H 4.746567 4.296715 4.960283 2.483320 0.000000 41 H 8.201697 8.749095 10.023175 7.304640 5.428024 42 H 11.083624 12.179383 13.847655 11.549143 9.483355 43 H 9.694014 11.090533 13.060841 11.510687 9.209843 44 H 5.999506 7.018795 8.976717 8.268668 6.087783 45 H 4.752247 5.403215 7.238019 6.644397 4.580529 46 H 5.825314 6.874962 8.440132 6.318818 3.973525 47 H 5.436980 7.020098 8.906552 7.509688 5.107765 48 H 6.734097 8.116886 9.917018 8.030904 5.641909 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423708 5.905354 4.471913 0.000000 45 H 4.544719 7.154065 6.047153 1.775764 0.000000 46 H 3.528935 6.471877 6.104962 4.763975 4.384921 47 H 4.924641 6.946490 6.033039 4.946463 4.832026 48 H 3.565935 5.209398 4.607702 4.432796 4.734097 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342964 0.0740175 0.0660848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0419535443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9875875693 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001650 -0.000010598 0.000004356 2 9 -0.000000720 -0.000001076 0.000000588 3 9 -0.000000623 0.000001461 0.000001867 4 8 -0.000002984 -0.000006609 0.000001101 5 7 -0.000003159 0.000001231 0.000001366 6 7 0.000000209 -0.000001992 0.000000290 7 7 -0.000002832 -0.000000110 0.000000797 8 7 0.000002072 -0.000001144 -0.000000495 9 7 -0.009857315 0.005783281 -0.008823277 10 6 -0.000000388 0.000000661 0.000001388 11 6 -0.000000391 0.000002288 0.000000088 12 6 0.000000487 -0.000000580 0.000000244 13 6 0.000003105 -0.000001059 -0.000000799 14 6 -0.000000323 -0.000002896 -0.000003275 15 6 -0.000003629 -0.000001432 -0.000000395 16 6 0.000008308 -0.000000487 0.000000266 17 6 -0.000006714 0.000005641 0.000002022 18 6 0.000011114 -0.000005579 0.000000550 19 6 0.009590895 -0.005627019 0.008587164 20 6 -0.000025714 0.000014651 -0.000023327 21 6 0.000018865 -0.000020456 0.000041435 22 6 -0.000128601 0.000059831 0.000057385 23 6 0.000314339 -0.000184465 0.000283000 24 6 0.000024289 0.000002584 -0.000151477 25 6 0.000043159 -0.000015407 0.000015150 26 6 0.000001224 0.000002183 0.000000195 27 6 0.000000408 -0.000000864 0.000000243 28 6 0.000002744 0.000000345 -0.000000662 29 6 0.000000233 0.000000436 0.000000289 30 6 0.000000636 -0.000000143 -0.000000193 31 6 0.000000822 -0.000000228 -0.000000592 32 1 -0.000001276 0.000001203 0.000001274 33 1 -0.000000862 0.000000819 0.000000677 34 1 0.000004043 0.000006457 -0.000001508 35 1 0.000002397 0.000003664 0.000001569 36 1 -0.000001419 -0.000000098 0.000000133 37 1 0.000002367 -0.000003974 0.000003522 38 1 0.000001880 -0.000001387 -0.000005222 39 1 -0.000003570 0.000002189 0.000004362 40 1 0.000004375 -0.000002397 0.000001946 41 1 0.000001068 0.000001103 0.000000185 42 1 0.000000884 0.000000591 0.000000326 43 1 0.000000404 -0.000000187 -0.000000209 44 1 -0.000000728 -0.000000926 -0.000001500 45 1 -0.000000928 0.000001525 0.000000701 46 1 0.000000990 -0.000000308 -0.000000299 47 1 0.000000888 -0.000000769 -0.000001624 48 1 0.000001624 0.000000044 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857315 RMS 0.001679365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438133 RMS 0.000895814 Search for a local minimum. Step number 203 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313822 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28632 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46126 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86057 0.00000 0.00000 0.00000 0.00000 1.86058 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15487 0.00000 0.00000 0.00001 0.00001 2.15488 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10441 -0.00000 0.00000 -0.00000 -0.00000 -3.10441 D5 1.19035 -0.00000 0.00000 -0.00001 -0.00001 1.19034 D6 -0.92772 -0.00000 0.00000 -0.00001 -0.00001 -0.92774 D7 -3.03121 -0.00000 0.00000 -0.00001 -0.00001 -3.03122 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58768 0.00000 0.00000 0.00001 0.00001 -1.58768 D15 2.55532 0.00000 0.00000 0.00001 0.00001 2.55533 D16 0.50306 0.00000 0.00000 0.00001 0.00001 0.50307 D17 1.42466 0.00000 0.00000 0.00000 0.00000 1.42466 D18 -0.71552 0.00000 0.00000 0.00000 0.00000 -0.71552 D19 -2.76778 0.00000 0.00000 0.00000 0.00000 -2.76778 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16126 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02284 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99812 0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 0.00000 0.00000 0.00001 0.00001 3.09737 D56 -1.08688 0.00000 0.00000 0.00001 0.00001 -1.08687 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10011 0.00000 0.00000 0.00000 0.00000 -1.10010 D62 0.99884 0.00000 0.00000 0.00000 0.00000 0.99884 D63 2.33650 0.00001 0.00000 0.00002 0.00002 2.33652 D64 -0.80264 0.00000 0.00000 0.00001 0.00001 -0.80262 D65 -1.81498 0.00001 0.00000 0.00002 0.00002 -1.81495 D66 1.32907 0.00000 0.00000 0.00002 0.00002 1.32908 D67 0.27394 0.00001 0.00000 0.00002 0.00002 0.27396 D68 -2.86520 0.00000 0.00000 0.00001 0.00001 -2.86518 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03172 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84703 0.00001 0.00000 0.00002 0.00002 2.84705 D74 -0.29402 0.00001 0.00000 0.00002 0.00002 -0.29400 D75 -0.30935 0.00001 0.00000 0.00002 0.00002 -0.30932 D76 2.83279 0.00001 0.00000 0.00002 0.00002 2.83281 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01361 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13111 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033033 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997671 7.961852 6.677053 2 9 0 -2.063573 10.764048 2.812819 3 9 0 2.428512 9.543528 0.019673 4 8 0 1.047521 8.399415 4.456570 5 7 0 1.088830 11.116372 5.117649 6 7 0 2.051619 10.815046 6.012752 7 7 0 2.795270 12.356681 4.529010 8 7 0 -0.522193 7.364795 6.469221 9 7 0 3.799146 4.342546 11.942247 10 6 0 3.048588 11.586878 5.618552 11 6 0 1.553408 12.025889 4.237678 12 6 0 -0.156140 10.396393 5.119340 13 6 0 -0.093553 9.161843 4.176116 14 6 0 -1.385796 8.298851 4.350452 15 6 0 -1.353689 7.072710 3.431144 16 6 0 -1.511327 7.857993 5.780234 17 6 0 -2.202599 7.295480 8.044663 18 6 0 -0.884789 7.047177 7.757634 19 6 0 3.019297 4.800076 11.244130 20 6 0 0.116545 6.480574 8.667590 21 6 0 -0.085544 6.464780 10.054899 22 6 0 0.861117 5.912746 10.902952 23 6 0 2.040174 5.370029 10.372248 24 6 0 2.257417 5.391658 8.987972 25 6 0 1.302085 5.942798 8.147679 26 6 0 0.035871 9.647306 2.741436 27 6 0 1.180615 9.352486 2.001783 28 6 0 1.317658 9.841327 0.709995 29 6 0 0.344414 10.629943 0.111185 30 6 0 -0.802767 10.931714 0.839121 31 6 0 -0.936587 10.439731 2.128154 32 1 0 3.993923 11.599242 6.142973 33 1 0 0.957508 12.408577 3.421017 34 1 0 0.911147 8.008146 5.338992 35 1 0 -2.250415 8.920635 4.100680 36 1 0 -2.740870 7.099973 8.961273 37 1 0 -0.981676 6.908153 10.478705 38 1 0 0.703638 5.905528 11.976741 39 1 0 3.173321 4.974028 8.582230 40 1 0 1.462192 5.957141 7.074878 41 1 0 1.963446 8.752609 2.449211 42 1 0 0.488812 10.996634 -0.899354 43 1 0 -1.595978 11.543431 0.422050 44 1 0 -0.966275 11.065336 4.823505 45 1 0 -0.324525 10.071581 6.147870 46 1 0 -0.460367 6.479311 3.636946 47 1 0 -2.236997 6.447514 3.587173 48 1 0 -1.328105 7.382510 2.383111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863862 0.000000 3 F 8.733033 5.428642 0.000000 4 O 4.635255 4.239376 4.785622 0.000000 5 N 5.392795 3.920971 5.500721 2.796531 0.000000 6 N 5.837581 5.213154 6.138061 3.043877 1.348692 7 N 7.582004 5.393528 5.327519 4.326641 2.190159 8 N 2.554929 5.224945 7.419582 2.754125 4.300752 9 N 9.328364 12.607681 13.079626 8.947904 9.990279 10 C 7.128709 5.889259 5.992263 3.938831 2.076760 11 C 6.571093 4.087177 4.971869 3.668126 1.348110 12 C 4.053117 3.015545 5.780519 2.424043 1.438167 13 C 4.016039 2.882121 4.876731 1.400714 2.470769 14 C 2.850400 2.983437 5.903711 2.437705 3.827635 15 C 3.745554 3.809493 5.661106 2.928729 5.016114 16 C 1.739048 4.189951 7.179653 2.931370 4.221004 17 C 1.716551 6.278733 9.534221 4.965517 5.830963 18 C 2.543336 6.297290 8.779850 4.057017 5.236702 19 C 8.188951 11.510497 12.199909 7.931842 9.008667 20 C 3.981805 7.574920 9.461149 4.720313 5.919294 21 C 4.704419 8.651245 10.793745 6.030584 6.884251 22 C 6.078430 9.876194 11.579511 6.911882 7.784557 23 C 6.764015 10.152889 11.168916 6.719954 7.844509 24 C 6.289849 9.255596 9.884214 5.571720 7.008377 25 C 4.972648 7.939322 8.960947 4.441177 5.999369 26 C 5.247115 2.379049 3.625395 2.349968 2.985509 27 C 6.422623 3.629744 2.350001 2.636671 3.581667 28 C 7.600018 4.087298 1.341352 4.023544 4.594074 29 C 7.835742 3.621492 2.352049 4.934773 5.084825 30 C 6.907904 2.348026 3.611055 4.787697 4.681670 31 C 5.574982 1.357956 4.070966 3.677104 3.673858 32 H 7.899255 6.962810 6.646147 4.665204 3.118336 33 H 6.783699 3.493037 4.684175 4.141721 2.136726 34 H 4.131756 4.777604 5.740640 0.974863 3.121159 35 H 2.848746 2.256473 6.239789 3.357783 4.123839 36 H 2.454881 7.189413 10.613466 6.027669 6.750667 37 H 4.430246 8.648945 11.312203 6.527451 7.122993 38 H 6.783425 10.734997 12.616723 7.930366 8.622553 39 H 7.116034 9.707497 9.734087 5.768308 7.353694 40 H 4.905865 7.328201 7.973197 3.604469 5.530625 41 H 6.566021 4.516080 2.597016 2.234537 3.670543 42 H 8.875101 4.510986 2.592019 5.978597 6.048031 43 H 7.342855 2.557705 4.511988 5.757627 5.425792 44 H 4.146544 2.310345 6.075959 3.361124 2.076676 45 H 3.446259 3.824444 6.738906 2.745750 2.037282 46 H 4.228248 4.648486 5.551550 2.575327 5.108309 47 H 3.524089 4.388868 6.639226 3.918396 5.933103 48 H 4.643384 3.487171 4.936396 3.313145 5.221206 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328637 6.299913 0.000000 9 N 8.950196 10.963129 7.600130 0.000000 10 C 1.321009 1.357891 5.594649 9.645351 0.000000 11 C 2.205730 1.317771 5.568994 11.110242 2.082092 12 C 2.418193 3.591941 3.338676 9.942103 3.454960 13 C 3.272320 4.321669 2.944732 9.934361 4.223087 14 C 4.572778 5.829166 2.471326 10.008562 5.664182 15 C 5.680308 6.807314 3.163323 10.317189 6.674018 16 C 4.636034 6.352207 1.302434 8.861709 5.892670 17 C 5.883399 7.934372 2.304471 7.741571 7.202574 18 C 5.085660 7.222027 1.375632 6.838513 6.376207 19 C 8.030167 10.111642 6.474541 1.142307 8.815252 20 C 5.438779 7.670204 2.454110 5.371787 6.630825 21 C 6.311200 8.576074 3.722604 4.812149 7.465913 22 C 7.025945 9.267815 4.866206 3.489652 8.056407 23 C 6.975209 9.139305 5.077246 2.571887 7.890737 24 C 6.189299 8.287531 4.238350 3.493609 7.096457 25 C 5.372012 7.514137 2.857846 4.816105 6.426694 26 C 4.016014 4.260331 4.406549 11.267548 4.595237 27 C 4.357247 4.244900 5.177690 11.435429 4.643582 28 C 5.441145 4.805749 6.533525 12.749818 5.489718 29 C 6.146324 5.339054 7.199779 13.836204 6.209619 30 C 5.909957 5.347119 6.670807 13.706719 6.172936 31 C 4.915316 4.833794 5.335899 12.486763 5.420373 32 H 2.098681 2.148339 6.199377 9.291348 1.081124 33 H 3.233189 2.146558 6.076249 12.072577 3.142764 34 H 3.103758 4.807883 1.935402 8.085799 4.177814 35 H 5.074674 6.119544 3.319244 10.910833 6.123089 36 H 6.742662 8.827614 3.347085 7.698144 8.051330 37 H 6.664040 8.907898 4.061478 5.619657 7.858409 38 H 7.841530 10.072785 5.827941 3.467891 8.843252 39 H 6.479037 8.430604 4.882356 3.475650 7.247671 40 H 5.007472 7.015173 2.507208 5.635561 6.027560 41 H 4.118281 4.243446 4.925943 10.627144 4.388090 42 H 7.088903 6.052819 8.276973 14.837180 7.027371 43 H 6.715017 6.067253 7.428479 14.617628 6.969757 44 H 3.253405 3.987922 4.074260 10.889520 4.125922 45 H 2.493403 4.192316 2.732952 9.132431 3.735531 46 H 5.545550 6.777789 2.968112 9.575345 6.505903 47 H 6.584147 7.818505 3.476804 10.520133 7.647024 48 H 6.031511 6.808045 4.164866 11.265308 6.877516 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304395 1.554896 0.000000 14 C 4.747888 2.550083 1.563662 0.000000 15 C 5.799628 3.915481 2.550961 1.532834 0.000000 16 C 5.398466 2.952421 2.506652 1.501463 2.481883 17 C 7.139852 4.728760 4.785085 3.914219 4.696257 18 C 6.566770 4.325364 4.233809 3.664230 4.351900 19 C 10.171115 8.883424 8.869705 8.897700 9.237457 20 C 7.241492 5.291321 5.235139 4.919435 5.471067 21 C 8.212927 6.310493 6.467945 6.131492 6.771403 22 C 9.070594 7.388375 7.531159 7.326484 7.879010 23 C 9.064787 7.594812 7.571175 7.521787 7.911785 24 C 8.189869 6.770447 6.549451 6.575056 6.836985 25 C 7.235694 5.579585 5.299374 5.214846 5.529515 26 C 3.193636 2.500485 1.520109 2.535429 3.005848 27 C 3.505037 3.549058 2.527364 3.634949 3.696369 28 C 4.156012 4.682147 3.803578 4.789658 4.712323 29 C 4.520871 5.038523 4.344053 5.137996 5.153599 30 C 4.277729 4.361762 3.843301 4.427340 4.681240 31 C 3.628506 3.091628 2.556922 3.118295 3.634362 32 H 3.125427 4.440461 5.149456 6.561027 7.512686 33 H 1.080963 2.858915 3.495166 4.821283 5.814913 34 H 4.215169 2.625085 1.921645 2.517472 3.105544 35 H 4.912274 2.757085 2.171618 1.093878 2.160375 36 H 8.063362 5.683983 5.844426 4.953100 5.701520 37 H 8.459805 6.447645 6.752075 6.297050 7.059291 38 H 9.903233 8.242029 8.490516 8.261599 8.866912 39 H 8.439668 7.244237 6.901022 7.053222 7.171609 40 H 6.699830 5.113716 4.592742 4.584445 4.738194 41 H 3.752480 3.784740 2.716785 3.877891 3.845730 42 H 5.346197 6.082839 5.428260 6.192952 6.127414 43 H 4.970957 5.045132 4.692788 5.099394 5.394506 44 H 2.759467 1.091477 2.191813 2.837819 4.246154 45 H 3.315839 1.091665 2.183755 2.738536 4.175285 46 H 5.931331 4.199235 2.760658 2.162460 1.092017 47 H 6.775588 4.719231 3.508388 2.175911 1.093365 48 H 5.770918 4.236029 2.811585 2.171046 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227124 1.371373 0.000000 19 C 7.728620 6.613004 5.696227 0.000000 20 C 3.589439 2.535851 1.466877 4.229491 0.000000 21 C 4.716637 3.035298 2.501081 3.718272 1.402040 22 C 5.971157 4.412270 3.772022 2.451974 2.423564 23 C 6.315830 5.208276 4.266666 1.429583 2.799914 24 C 5.529541 4.940254 3.758714 2.453707 2.423162 25 C 4.145848 3.758081 2.480767 3.720569 1.401790 26 C 3.850943 6.218203 5.724555 10.231924 6.719673 27 C 4.874090 7.224528 6.535301 10.465475 7.335741 28 C 6.135478 8.524723 7.894761 11.801601 8.721275 29 C 6.577659 8.974741 8.533190 12.848533 9.512163 30 C 5.862117 8.191554 7.934871 12.667650 9.052221 31 C 4.509256 6.818664 6.572910 11.426099 7.716750 32 H 6.666056 7.780467 6.865147 8.555721 6.899891 33 H 5.689365 7.583412 7.137571 11.105916 7.960839 34 H 2.466905 4.186163 3.162068 7.043200 3.747590 35 H 2.120463 4.265960 4.329907 9.786611 5.693247 36 H 3.493619 1.080802 2.212820 6.609121 2.938491 37 H 4.822692 2.750498 2.726343 4.586681 2.160799 38 H 6.864029 5.083249 4.650519 2.668523 3.409668 39 H 6.173683 5.880360 4.631000 2.672020 3.408936 40 H 3.759143 4.020240 2.676313 4.598481 2.149762 41 H 4.895927 7.126587 6.261014 9.699893 6.873239 42 H 7.646472 10.046774 9.613971 13.865962 10.585830 43 H 6.503827 8.747417 8.633243 13.560642 9.826199 44 H 3.391086 5.110398 4.976079 9.816450 6.080258 45 H 2.538430 3.851197 3.471636 8.058646 4.408952 46 H 2.756621 4.809310 4.181228 8.532124 5.063616 47 H 2.706578 4.537560 4.425021 9.432480 5.599187 48 H 3.435127 5.729352 5.403191 10.202280 6.511158 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789156 2.426589 1.401385 0.000000 25 C 2.415672 2.790499 2.412788 1.386545 0.000000 26 C 7.976839 9.013231 8.974498 7.878136 6.674889 27 C 8.648392 9.548021 9.309322 8.102746 7.029421 28 C 10.034804 10.933369 10.671160 9.444978 8.397494 29 C 10.789388 11.789027 11.654685 10.483156 9.352630 30 C 10.266376 11.368344 11.397156 10.317981 9.095862 31 C 8.908299 10.036056 10.125614 9.096252 7.840200 32 H 7.635962 8.050348 7.778624 7.045819 6.577248 33 H 8.968003 9.908808 9.951529 9.050851 8.016630 34 H 5.061141 5.945659 5.793792 4.687591 3.508164 35 H 6.794897 8.062254 8.387403 7.527274 6.153533 36 H 2.941130 4.260744 5.276546 5.282227 4.283278 37 H 1.085930 2.136985 3.392453 3.874760 3.403110 38 H 2.151522 1.085299 2.155803 3.407496 3.875725 39 H 3.874442 3.407819 2.155227 1.085321 2.151482 40 H 3.396131 3.875231 3.398736 2.147576 1.084777 41 H 8.202379 8.985861 8.615233 7.357840 6.387877 42 H 11.868583 12.856087 12.693085 11.502302 10.394781 43 H 10.993903 12.148714 12.261278 11.228000 9.972522 44 H 7.021987 8.176077 8.500812 7.741163 6.514291 45 H 5.322688 6.427477 6.748463 6.052626 4.867437 46 H 6.428905 7.406899 7.269628 6.099411 4.872453 47 H 6.816197 7.962721 8.092738 7.105155 5.794658 48 H 7.825760 8.918553 8.900656 7.774551 6.497762 26 27 28 29 30 26 C 0.000000 27 C 1.394433 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571955 5.487447 6.306339 7.116243 7.182247 33 H 2.989291 3.376936 3.751016 3.807152 3.456281 34 H 3.193783 3.607884 4.995340 5.875795 5.633257 35 H 2.757300 4.045223 5.007550 5.056771 4.096082 36 H 7.272246 8.299780 9.595324 10.015174 9.187373 37 H 8.270653 9.083417 10.455532 11.094850 10.447135 38 H 9.986876 10.564507 11.950193 12.776563 12.311718 39 H 8.111597 8.151322 9.439607 10.571220 10.547940 40 H 5.867745 6.110969 7.457850 8.460350 8.292230 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711111 3.937653 4.861637 4.910543 3.989976 45 H 3.451622 4.469069 5.685092 6.099247 5.399200 46 H 3.329321 3.690760 4.799121 5.505125 5.269625 47 H 4.014956 4.757351 5.694883 6.019874 5.451316 48 H 2.667982 3.212459 3.980598 4.301719 3.905987 31 32 33 34 35 31 C 0.000000 32 H 6.463216 0.000000 33 H 3.022489 4.157389 0.000000 34 H 4.431275 4.800610 4.800476 0.000000 35 H 2.815076 7.094903 4.787322 3.515896 0.000000 36 H 7.816708 8.575760 8.517846 5.223305 5.213513 37 H 9.066740 8.097004 9.155658 5.586538 6.807275 38 H 10.965582 8.790745 10.749629 6.965901 8.935863 39 H 9.403210 7.107519 9.317750 4.984165 8.067027 40 H 7.093506 6.253911 7.431449 2.742914 5.604606 41 H 3.370408 5.086259 3.914386 3.164237 4.529041 42 H 3.392302 7.889443 4.569339 6.930108 6.067411 43 H 2.136292 7.998692 4.032688 6.554406 4.565048 44 H 2.767161 5.160389 2.733534 3.624479 2.602160 45 H 4.082679 4.580694 3.813252 2.537505 3.037223 46 H 4.264758 7.234263 6.100261 2.667461 3.062577 47 H 4.444952 8.479197 6.765112 3.926226 2.525905 48 H 3.092715 7.761531 5.618062 3.760705 2.483249 36 37 38 39 40 36 H 0.000000 37 H 2.331129 0.000000 38 H 4.731214 2.467722 0.000000 39 H 6.296108 4.959986 4.299969 0.000000 40 H 4.746607 4.296853 4.960476 2.483261 0.000000 41 H 8.201752 8.749202 10.023314 7.304478 5.427955 42 H 11.083626 12.179419 13.847720 11.548975 9.483267 43 H 9.693989 11.090513 13.060822 11.510509 9.209732 44 H 5.999534 7.018811 8.976693 8.268513 6.087676 45 H 4.752305 5.403263 7.238014 6.644252 4.580428 46 H 5.825321 6.874979 8.440161 6.318655 3.973446 47 H 5.436961 7.020060 8.906511 7.509548 5.107696 48 H 6.734088 8.116875 9.917015 8.030735 5.641818 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423714 5.905346 4.471902 0.000000 45 H 4.544731 7.154063 6.047144 1.775764 0.000000 46 H 3.528947 6.471875 6.104955 4.763978 4.384928 47 H 4.924647 6.946470 6.033015 4.946467 4.832037 48 H 3.565929 5.209382 4.607687 4.432793 4.734098 46 47 48 46 H 0.000000 47 H 1.777611 0.000000 48 H 1.772241 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344429 0.0740718 0.0661375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9284742713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8741273528 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000537 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002865 0.000005230 -0.000028730 2 9 0.000002142 0.000000817 -0.000004372 3 9 0.000007246 -0.000000204 -0.000003860 4 8 0.000001623 0.000003773 -0.000013069 5 7 0.000003936 0.000003671 0.000002340 6 7 -0.000000954 0.000002812 -0.000004588 7 7 0.000005684 0.000003983 0.000001107 8 7 -0.000005756 0.000011660 0.000003881 9 7 0.035483808 -0.020812504 0.031760628 10 6 -0.000003263 0.000001137 -0.000000939 11 6 -0.000004136 -0.000003295 0.000004304 12 6 -0.000005772 -0.000004424 0.000002098 13 6 -0.000001520 -0.000010404 0.000001560 14 6 0.000001254 -0.000006416 -0.000000655 15 6 -0.000001736 0.000004209 -0.000003554 16 6 -0.000023560 0.000007945 -0.000000268 17 6 0.000028621 -0.000006744 -0.000005115 18 6 -0.000042203 0.000007388 -0.000007317 19 6 -0.034527430 0.020255414 -0.030906190 20 6 0.000093231 -0.000048585 0.000083906 21 6 -0.000079426 0.000051830 -0.000152813 22 6 0.000460936 -0.000214115 -0.000206635 23 6 -0.001132734 0.000663812 -0.001017701 24 6 -0.000087242 -0.000008410 0.000546428 25 6 -0.000144331 0.000078134 -0.000052140 26 6 0.000004414 0.000002604 0.000003386 27 6 -0.000000870 0.000001151 -0.000001323 28 6 -0.000005951 0.000002363 0.000004219 29 6 0.000002144 -0.000000157 -0.000000502 30 6 -0.000000419 0.000000328 0.000000131 31 6 -0.000001809 -0.000000026 0.000001223 32 1 -0.000001040 0.000001231 0.000001190 33 1 -0.000001016 0.000000164 0.000000899 34 1 -0.000005052 -0.000004331 0.000015059 35 1 0.000002911 0.000002201 0.000001414 36 1 0.000003227 -0.000001499 -0.000003851 37 1 -0.000013736 0.000006566 -0.000014399 38 1 -0.000011218 0.000002282 0.000018187 39 1 0.000014700 -0.000004078 -0.000013666 40 1 -0.000014753 0.000006629 -0.000006582 41 1 0.000000042 0.000000708 0.000001849 42 1 0.000000892 0.000000647 0.000000010 43 1 0.000000221 -0.000000135 -0.000000361 44 1 -0.000000004 -0.000000525 -0.000001081 45 1 -0.000002128 -0.000001479 -0.000001526 46 1 0.000000838 -0.000000441 0.000000910 47 1 0.000001164 0.000000672 0.000000298 48 1 0.000001892 -0.000001591 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483808 RMS 0.006045011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971251 RMS 0.003224553 Search for a local minimum. Step number 204 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 -0.00002 0.00000 -0.00002 -0.00002 3.28630 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70287 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86058 -0.00001 0.00000 -0.00001 -0.00001 1.86057 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91486 -0.00001 0.00000 -0.00001 -0.00001 1.91485 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10441 0.00000 0.00000 0.00000 0.00000 -3.10441 D5 1.19034 -0.00000 0.00000 -0.00000 -0.00000 1.19034 D6 -0.92774 0.00000 0.00000 0.00000 0.00000 -0.92773 D7 -3.03122 -0.00000 0.00000 -0.00000 -0.00000 -3.03123 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 -0.00000 0.00000 -0.00000 -0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10625 D14 -1.58768 0.00000 0.00000 0.00000 0.00000 -1.58768 D15 2.55533 0.00000 0.00000 0.00000 0.00000 2.55533 D16 0.50307 0.00000 0.00000 0.00000 0.00000 0.50307 D17 1.42466 0.00000 0.00000 0.00000 0.00000 1.42466 D18 -0.71552 0.00000 0.00000 0.00000 0.00000 -0.71552 D19 -2.76778 0.00000 0.00000 0.00000 0.00000 -2.76778 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 0.00000 0.00000 0.00000 0.00000 -1.02284 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09736 D56 -1.08687 -0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99884 -0.00000 0.00000 -0.00000 -0.00000 0.99884 D63 2.33652 0.00001 0.00000 0.00001 0.00001 2.33653 D64 -0.80262 0.00001 0.00000 0.00001 0.00001 -0.80262 D65 -1.81495 0.00000 0.00000 0.00000 0.00000 -1.81495 D66 1.32908 0.00000 0.00000 0.00000 0.00000 1.32909 D67 0.27396 0.00001 0.00000 0.00001 0.00001 0.27397 D68 -2.86518 0.00001 0.00000 0.00001 0.00001 -2.86518 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 D74 -0.29400 0.00000 0.00000 0.00000 0.00000 -0.29400 D75 -0.30932 0.00000 0.00000 0.00000 0.00000 -0.30932 D76 2.83281 0.00000 0.00000 0.00000 0.00000 2.83281 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01361 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00703 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.968653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998227 7.962304 6.676436 2 9 0 -2.063644 10.764445 2.812226 3 9 0 2.428608 9.543582 0.019497 4 8 0 1.047139 8.399586 4.456271 5 7 0 1.088585 11.116548 5.117340 6 7 0 2.051284 10.815165 6.012519 7 7 0 2.795156 12.356745 4.528830 8 7 0 -0.522774 7.365103 6.468789 9 7 0 3.816638 4.331754 11.958760 10 6 0 3.048334 11.586931 5.618395 11 6 0 1.553293 12.026030 4.237402 12 6 0 -0.156437 10.396651 5.118930 13 6 0 -0.093856 9.162094 4.175717 14 6 0 -1.386168 8.299192 4.349950 15 6 0 -1.354070 7.073046 3.430649 16 6 0 -1.511836 7.858355 5.779726 17 6 0 -2.203271 7.295887 8.044109 18 6 0 -0.885461 7.047506 7.757184 19 6 0 3.018790 4.799914 11.244421 20 6 0 0.115803 6.480841 8.667230 21 6 0 -0.086320 6.465040 10.054460 22 6 0 0.860360 5.912909 10.902554 23 6 0 2.039267 5.370196 10.372036 24 6 0 2.256549 5.391816 8.987971 25 6 0 1.301308 5.943011 8.147488 26 6 0 0.035726 9.647546 2.741046 27 6 0 1.180514 9.352640 2.001497 28 6 0 1.317710 9.841465 0.709719 29 6 0 0.344579 10.630148 0.110817 30 6 0 -0.802646 10.932006 0.838647 31 6 0 -0.936619 10.440039 2.127671 32 1 0 3.993628 11.599234 6.142892 33 1 0 0.957482 12.408752 3.420693 34 1 0 0.910655 8.008329 5.338690 35 1 0 -2.250727 8.921030 4.100105 36 1 0 -2.741614 7.100416 8.960681 37 1 0 -0.982449 6.908456 10.478240 38 1 0 0.702820 5.905699 11.976344 39 1 0 3.172473 4.974128 8.582308 40 1 0 1.461529 5.957320 7.074701 41 1 0 1.963261 8.752708 2.449000 42 1 0 0.489096 10.996825 -0.899711 43 1 0 -1.595775 11.543779 0.421501 44 1 0 -0.966501 11.065649 4.823025 45 1 0 -0.324931 10.071853 6.147447 46 1 0 -0.460804 6.479589 3.636526 47 1 0 -2.237432 6.447912 3.586612 48 1 0 -1.328383 7.382838 2.382615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863903 0.000000 3 F 8.733030 5.428644 0.000000 4 O 4.635228 4.239388 4.785618 0.000000 5 N 5.392780 3.920979 5.500717 2.796536 0.000000 6 N 5.837565 5.213164 6.138046 3.043885 1.348690 7 N 7.581992 5.393523 5.327507 4.326654 2.190163 8 N 2.554924 5.224965 7.419555 2.754090 4.300725 9 N 9.355545 12.633935 13.100983 8.972442 10.014027 10 C 7.128694 5.889261 5.992245 3.938843 2.076760 11 C 6.571079 4.087170 4.971866 3.668131 1.348110 12 C 4.053103 3.015559 5.780520 2.424043 1.438171 13 C 4.016026 2.882136 4.876733 1.400713 2.470772 14 C 2.850397 2.983461 5.903715 2.437697 3.827634 15 C 3.745552 3.809510 5.661110 2.928722 5.016114 16 C 1.739038 4.189977 7.179647 2.931351 4.220992 17 C 1.716565 6.278772 9.534193 4.965470 5.830930 18 C 2.543355 6.297330 8.779821 4.056981 5.236673 19 C 8.189731 11.511242 12.200395 7.932467 9.009256 20 C 3.981856 7.574980 9.461117 4.720291 5.919274 21 C 4.704471 8.651280 10.793645 6.030500 6.884192 22 C 6.078551 9.876264 11.579383 6.911803 7.784513 23 C 6.764084 10.152956 11.168876 6.719955 7.844501 24 C 6.289934 9.255757 9.884346 5.571863 7.008458 25 C 4.972680 7.939404 8.960979 4.441221 5.999378 26 C 5.247114 2.379052 3.625400 2.349969 2.985507 27 C 6.422613 3.629743 2.350005 2.636667 3.581661 28 C 7.600018 4.087296 1.341356 4.023540 4.594067 29 C 7.835758 3.621490 2.352051 4.934771 5.084821 30 C 6.907929 2.348022 3.611057 4.787698 4.681669 31 C 5.575003 1.357954 4.070970 3.677108 3.673858 32 H 7.899238 6.962812 6.646124 4.665216 3.118336 33 H 6.783686 3.493019 4.684180 4.141723 2.136724 34 H 4.131712 4.777620 5.740645 0.974871 3.121166 35 H 2.848753 2.256504 6.239801 3.357779 4.123842 36 H 2.454889 7.189454 10.613436 6.027620 6.750631 37 H 4.430313 8.649012 11.312140 6.527389 7.122954 38 H 6.783539 10.735073 12.616605 7.930292 8.622512 39 H 7.116114 9.707653 9.734216 5.768448 7.353769 40 H 4.905915 7.328301 7.973232 3.604520 5.530641 41 H 6.565997 4.516081 2.597020 2.234527 3.670536 42 H 8.875119 4.510982 2.592020 5.978595 6.048027 43 H 7.342891 2.557700 4.511990 5.757631 5.425792 44 H 4.146540 2.310360 6.075964 3.361123 2.076678 45 H 3.446235 3.824461 6.738904 2.745748 2.037287 46 H 4.228240 4.648500 5.551545 2.575318 5.108307 47 H 3.524089 4.388888 6.639234 3.918386 5.933101 48 H 4.643389 3.487183 4.936408 3.313145 5.221212 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328612 6.299887 0.000000 9 N 8.972674 10.983977 7.627023 0.000000 10 C 1.321009 1.357890 5.594623 9.665821 0.000000 11 C 2.205726 1.317773 5.568965 11.133012 2.082090 12 C 2.418199 3.591947 3.338653 9.967526 3.454966 13 C 3.272324 4.321674 2.944711 9.959914 4.223093 14 C 4.572781 5.829168 2.471326 10.035125 5.664185 15 C 5.680311 6.807315 3.163328 10.343093 6.674020 16 C 4.636027 6.352199 1.302440 8.888757 5.892662 17 C 5.883358 7.934338 2.304450 7.768518 7.202534 18 C 5.085625 7.221996 1.375635 6.865732 6.376170 19 C 8.030699 10.112115 6.475302 1.168766 8.815704 20 C 5.438744 7.670171 2.454148 5.398974 6.630783 21 C 6.311120 8.575994 3.722586 4.838424 7.465822 22 C 7.025871 9.267729 4.866230 3.514997 8.056307 23 C 6.975186 9.139271 5.077307 2.599058 7.890697 24 C 6.189359 8.287597 4.238487 3.518977 7.096507 25 C 5.372005 7.514136 2.857910 4.842399 6.426681 26 C 4.016011 4.260327 4.406533 11.292439 4.595232 27 C 4.357237 4.244894 5.177663 11.458862 4.643572 28 C 5.441131 4.805735 6.533502 12.772724 5.489700 29 C 6.146312 5.339036 7.199766 13.859968 6.209601 30 C 5.909951 5.347103 6.670804 13.731643 6.172922 31 C 4.915315 4.833784 5.335898 12.512190 5.420366 32 H 2.098681 2.148337 6.199352 9.309775 1.081124 33 H 3.233185 2.146560 6.076220 12.095919 3.142761 34 H 3.103773 4.807903 1.935351 8.110935 4.177834 35 H 5.074679 6.119548 3.319246 10.937679 6.123094 36 H 6.742617 8.827576 3.347064 7.724288 8.051285 37 H 6.663976 8.907841 4.061468 5.644693 7.858335 38 H 7.841456 10.072702 5.827959 3.489050 8.843153 39 H 6.479089 8.430663 4.882476 3.496859 7.247714 40 H 5.007465 7.015174 2.507277 5.660656 6.027545 41 H 4.118269 4.243444 4.925904 10.649666 4.388082 42 H 7.088890 6.052798 8.276961 14.860551 7.027349 43 H 6.715012 6.067235 7.428483 14.642946 6.969743 44 H 3.253407 3.987924 4.074245 10.915240 4.125924 45 H 2.493415 4.192326 2.732928 9.158203 3.735543 46 H 5.545552 6.777790 2.968113 9.600484 6.505905 47 H 6.584148 7.818505 3.476814 10.546219 7.647025 48 H 6.031519 6.808051 4.164870 11.290833 6.877523 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304396 1.554896 0.000000 14 C 4.747885 2.550079 1.563658 0.000000 15 C 5.799625 3.915478 2.550958 1.532833 0.000000 16 C 5.398453 2.952407 2.506641 1.501462 2.481886 17 C 7.139820 4.728735 4.785061 3.914216 4.696255 18 C 6.566741 4.325348 4.233795 3.664242 4.351913 19 C 10.171664 8.884097 8.870386 8.898445 9.238185 20 C 7.241468 5.291324 5.235147 4.919474 5.471107 21 C 8.212862 6.310463 6.467903 6.131489 6.771391 22 C 9.070537 7.388377 7.531139 7.326517 7.879021 23 C 9.064768 7.594833 7.571200 7.521844 7.911845 24 C 8.189949 6.770550 6.549594 6.575215 6.837172 25 C 7.235701 5.579614 5.299428 5.214922 5.529609 26 C 3.193631 2.500484 1.520111 2.535431 3.005850 27 C 3.505032 3.549054 2.527362 3.634947 3.696368 28 C 4.156004 4.682146 3.803578 4.789661 4.712326 29 C 4.520861 5.038526 4.344056 5.138005 5.153608 30 C 4.277718 4.361768 3.843307 4.427353 4.681251 31 C 3.628498 3.091634 2.556930 3.118308 3.634372 32 H 3.125425 4.440467 5.149461 6.561031 7.512690 33 H 1.080963 2.858912 3.495163 4.821275 5.814905 34 H 4.215179 2.625083 1.921645 2.517460 3.105536 35 H 4.912274 2.757084 2.171617 1.093877 2.160372 36 H 8.063328 5.683956 5.844400 4.953094 5.701516 37 H 8.459764 6.447635 6.752057 6.297069 7.059301 38 H 9.903180 8.242032 8.490499 8.261632 8.866927 39 H 8.439743 7.244335 6.901159 7.053376 7.171794 40 H 6.699845 5.113758 4.592810 4.584540 4.738307 41 H 3.752478 3.784732 2.716777 3.877882 3.845723 42 H 5.346187 6.082842 5.428264 6.192962 6.127423 43 H 4.970945 5.045140 4.692795 5.099411 5.394520 44 H 2.759465 1.091477 2.191813 2.837817 4.246151 45 H 3.315842 1.091664 2.183753 2.738529 4.175279 46 H 5.931327 4.199230 2.760653 2.162459 1.092017 47 H 6.775583 4.719225 3.508383 2.175908 1.093365 48 H 5.770921 4.236030 2.811588 2.171049 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227142 1.371365 0.000000 19 C 7.729394 6.613758 5.696988 0.000000 20 C 3.589490 2.535879 1.466909 4.230220 0.000000 21 C 4.716649 3.035342 2.501074 3.718919 1.401967 22 C 5.971218 4.412388 3.772075 2.452438 2.423548 23 C 6.315899 5.208326 4.266715 1.430295 2.799930 24 C 5.529681 4.940279 3.758772 2.454165 2.423147 25 C 4.145916 3.758063 2.480767 3.721211 1.401719 26 C 3.850939 6.218189 5.724546 10.232575 6.719679 27 C 4.874080 7.224499 6.535276 10.466051 7.335723 28 C 6.135473 8.524702 7.894741 11.802155 8.721259 29 C 6.577663 8.974740 8.533186 12.849132 9.512166 30 C 5.862128 8.191568 7.934882 12.668309 9.052245 31 C 4.509265 6.818675 6.572923 11.426785 7.716779 32 H 6.666049 7.780422 6.865106 8.556090 6.899837 33 H 5.689349 7.583384 7.137546 11.106491 7.960823 34 H 2.466875 4.186096 3.162013 7.043850 3.747557 35 H 2.120463 4.265971 4.329927 9.787372 5.693296 36 H 3.493608 1.080799 2.212805 6.609843 2.938506 37 H 4.822717 2.750546 2.726332 4.587253 2.160733 38 H 6.864084 5.083351 4.650556 2.668743 3.409635 39 H 6.173814 5.880378 4.631042 2.672231 3.408904 40 H 3.759228 4.020232 2.676312 4.599045 2.149698 41 H 4.895907 7.126539 6.260971 9.700421 6.873200 42 H 7.646477 10.046775 9.613967 13.866543 10.585831 43 H 6.503843 8.747444 8.633265 13.561325 9.826235 44 H 3.391078 5.110390 4.976076 9.817144 6.080276 45 H 2.538412 3.851164 3.471616 8.059340 4.408959 46 H 2.756623 4.809295 4.181230 8.532817 5.063642 47 H 2.706582 4.537566 4.425043 9.433229 5.599239 48 H 3.435133 5.729355 5.403205 10.202991 6.511195 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788951 2.426213 1.401184 0.000000 25 C 2.415486 2.790293 2.412740 1.386619 0.000000 26 C 7.976795 9.013198 8.974514 7.878284 6.674944 27 C 8.648313 9.547935 9.309309 8.102888 7.029464 28 C 10.034727 10.933280 10.671142 9.445118 8.397536 29 C 10.789340 11.788976 11.654685 10.483302 9.352682 30 C 10.266359 11.368339 11.397180 10.318132 9.095925 31 C 8.908289 10.036065 10.125649 9.096405 7.840266 32 H 7.635856 8.050220 7.778566 7.045847 6.577222 33 H 8.967949 9.908766 9.951517 9.050942 8.016646 34 H 5.061046 5.945578 5.793797 4.687731 3.508203 35 H 6.794916 8.062317 8.387466 7.527424 6.153605 36 H 2.941197 4.260898 5.276590 5.282205 4.283233 37 H 1.085934 2.137077 3.392387 3.874558 3.402945 38 H 2.151567 1.085309 2.155611 3.407128 3.875529 39 H 3.874247 3.407451 2.155030 1.085331 2.151525 40 H 3.395966 3.875027 3.398663 2.147662 1.084779 41 H 8.202271 8.985735 8.615200 7.357972 6.387906 42 H 11.868532 12.856030 12.693079 11.502446 10.394832 43 H 10.993905 12.148735 12.261313 11.228154 9.972590 44 H 7.021983 8.176113 8.500844 7.741266 6.514325 45 H 5.322667 6.427501 6.748493 6.052715 4.867458 46 H 6.428867 7.406873 7.269677 6.099608 4.872549 47 H 6.816204 7.962760 8.092812 7.105342 5.794756 48 H 7.825745 8.918556 8.900710 7.774743 6.497856 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571951 5.487435 6.306319 7.116222 7.182232 33 H 2.989283 3.376933 3.751014 3.807146 3.456268 34 H 3.193789 3.607888 4.995344 5.875801 5.633265 35 H 2.757305 4.045226 5.007561 5.056789 4.096104 36 H 7.272231 8.299749 9.595303 10.015173 9.187389 37 H 8.270639 9.083370 10.455491 11.094840 10.447155 38 H 9.986849 10.564429 11.950113 12.776521 12.311721 39 H 8.111742 8.151462 9.439744 10.571363 10.548088 40 H 5.867814 6.111020 7.457900 8.460413 8.292307 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711110 3.937651 4.861639 4.910550 3.989985 45 H 3.451620 4.469064 5.685089 6.099249 5.399207 46 H 3.329320 3.690754 4.799117 5.505125 5.269629 47 H 4.014958 4.757352 5.694889 6.019887 5.451333 48 H 2.667990 3.212466 3.980608 4.301732 3.905999 31 32 33 34 35 31 C 0.000000 32 H 6.463209 0.000000 33 H 3.022475 4.157387 0.000000 34 H 4.431284 4.800631 4.800482 0.000000 35 H 2.815095 7.094908 4.787317 3.515886 0.000000 36 H 7.816720 8.575708 8.517817 5.223236 5.213521 37 H 9.066762 8.096912 9.155630 5.586460 6.807319 38 H 10.965599 8.790616 10.749592 6.965823 8.935927 39 H 9.403359 7.107537 9.317837 4.984301 8.067172 40 H 7.093588 6.253879 7.431475 2.742961 5.604698 41 H 3.370407 5.086250 3.914388 3.164236 4.529037 42 H 3.392303 7.889418 4.569334 6.930113 6.067431 43 H 2.136292 7.998676 4.032673 6.554414 4.565074 44 H 2.767167 5.160391 2.733527 3.624477 2.602161 45 H 4.082685 4.580706 3.813250 2.537497 3.037217 46 H 4.264763 7.234266 6.100253 2.667454 3.062575 47 H 4.444964 8.479198 6.765103 3.926211 2.525899 48 H 3.092727 7.761539 5.618060 3.760707 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.331200 0.000000 38 H 4.731352 2.467786 0.000000 39 H 6.296085 4.959794 4.299592 0.000000 40 H 4.746577 4.296715 4.960283 2.483319 0.000000 41 H 8.201702 8.749124 10.023196 7.304610 5.427987 42 H 11.083629 12.179408 13.847673 11.549116 9.483327 43 H 9.694020 11.090554 13.060853 11.510659 9.209816 44 H 5.999525 7.018830 8.976731 8.268612 6.087726 45 H 4.752270 5.403256 7.238035 6.644335 4.580461 46 H 5.825303 6.874961 8.440139 6.318851 3.973560 47 H 5.436964 7.020087 8.906552 7.509733 5.107813 48 H 6.734088 8.116887 9.917024 8.030926 5.641931 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423709 5.905355 4.471913 0.000000 45 H 4.544720 7.154066 6.047154 1.775764 0.000000 46 H 3.528935 6.471875 6.104962 4.763975 4.384922 47 H 4.924640 6.946486 6.033036 4.946462 4.832027 48 H 3.565932 5.209395 4.607700 4.432794 4.734097 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342962 0.0740177 0.0660848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0422030764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9878371064 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001630 -0.000010529 0.000004377 2 9 -0.000000717 -0.000001071 0.000000591 3 9 -0.000000623 0.000001463 0.000001867 4 8 -0.000002954 -0.000006545 0.000001131 5 7 -0.000003121 0.000001164 0.000001325 6 7 0.000000195 -0.000001969 0.000000312 7 7 -0.000002834 -0.000000106 0.000000800 8 7 0.000002073 -0.000001151 -0.000000498 9 7 -0.009857349 0.005783167 -0.008823294 10 6 -0.000000389 0.000000664 0.000001390 11 6 -0.000000398 0.000002303 0.000000100 12 6 0.000000494 -0.000000540 0.000000246 13 6 0.000003093 -0.000001013 -0.000000789 14 6 -0.000000318 -0.000002850 -0.000003239 15 6 -0.000003589 -0.000001428 -0.000000398 16 6 0.000008293 -0.000000527 0.000000252 17 6 -0.000006734 0.000005577 0.000002001 18 6 0.000011119 -0.000005546 0.000000563 19 6 0.009590927 -0.005626911 0.008587180 20 6 -0.000025718 0.000014634 -0.000023331 21 6 0.000018893 -0.000020396 0.000041442 22 6 -0.000128607 0.000059817 0.000057383 23 6 0.000314341 -0.000184459 0.000283001 24 6 0.000024292 0.000002590 -0.000151476 25 6 0.000043126 -0.000015477 0.000015143 26 6 0.000001169 0.000002086 0.000000156 27 6 0.000000440 -0.000000802 0.000000267 28 6 0.000002744 0.000000344 -0.000000663 29 6 0.000000236 0.000000442 0.000000292 30 6 0.000000637 -0.000000141 -0.000000192 31 6 0.000000816 -0.000000238 -0.000000596 32 1 -0.000001275 0.000001201 0.000001273 33 1 -0.000000856 0.000000807 0.000000667 34 1 0.000004017 0.000006402 -0.000001535 35 1 0.000002372 0.000003624 0.000001560 36 1 -0.000001419 -0.000000108 0.000000131 37 1 0.000002372 -0.000003961 0.000003520 38 1 0.000001883 -0.000001383 -0.000005221 39 1 -0.000003571 0.000002186 0.000004363 40 1 0.000004378 -0.000002386 0.000001946 41 1 0.000001063 0.000001094 0.000000181 42 1 0.000000883 0.000000589 0.000000325 43 1 0.000000403 -0.000000190 -0.000000210 44 1 -0.000000720 -0.000000913 -0.000001495 45 1 -0.000000938 0.000001513 0.000000696 46 1 0.000000995 -0.000000302 -0.000000307 47 1 0.000000893 -0.000000774 -0.000001617 48 1 0.000001614 0.000000045 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857349 RMS 0.001679363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438121 RMS 0.000895813 Search for a local minimum. Step number 205 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313821 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28630 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70287 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86057 0.00000 0.00000 0.00000 0.00000 1.86057 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15487 0.00000 0.00000 0.00001 0.00001 2.15488 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11738 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14019 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10441 -0.00000 0.00000 -0.00000 -0.00000 -3.10442 D5 1.19034 -0.00000 0.00000 -0.00001 -0.00001 1.19033 D6 -0.92773 -0.00000 0.00000 -0.00001 -0.00001 -0.92775 D7 -3.03123 -0.00000 0.00000 -0.00001 -0.00001 -3.03124 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03828 D13 0.10625 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58768 0.00000 0.00000 0.00001 0.00001 -1.58767 D15 2.55533 0.00000 0.00000 0.00001 0.00001 2.55534 D16 0.50307 0.00000 0.00000 0.00001 0.00001 0.50308 D17 1.42466 0.00000 0.00000 0.00000 0.00000 1.42466 D18 -0.71552 0.00000 0.00000 0.00000 0.00000 -0.71551 D19 -2.76778 0.00000 0.00000 0.00000 0.00000 -2.76777 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11874 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D43 -1.02284 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04904 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99812 0.00000 0.00000 0.00000 0.00000 0.99812 D55 3.09736 0.00000 0.00000 0.00001 0.00001 3.09737 D56 -1.08687 0.00000 0.00000 0.00001 0.00001 -1.08687 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07735 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10010 D62 0.99884 0.00000 0.00000 0.00000 0.00000 0.99884 D63 2.33653 0.00001 0.00000 0.00002 0.00002 2.33655 D64 -0.80262 0.00000 0.00000 0.00001 0.00001 -0.80260 D65 -1.81495 0.00001 0.00000 0.00002 0.00002 -1.81493 D66 1.32909 0.00000 0.00000 0.00002 0.00002 1.32910 D67 0.27397 0.00001 0.00000 0.00002 0.00002 0.27399 D68 -2.86518 0.00000 0.00000 0.00001 0.00001 -2.86516 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09577 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84705 0.00001 0.00000 0.00002 0.00002 2.84708 D74 -0.29400 0.00001 0.00000 0.00002 0.00002 -0.29398 D75 -0.30932 0.00001 0.00000 0.00002 0.00002 -0.30929 D76 2.83281 0.00001 0.00000 0.00002 0.00002 2.83284 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00703 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03498 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033033 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997684 7.961824 6.677044 2 9 0 -2.063566 10.764064 2.812830 3 9 0 2.428498 9.543515 0.019664 4 8 0 1.047516 8.399402 4.456563 5 7 0 1.088846 11.116358 5.117649 6 7 0 2.051641 10.815018 6.012742 7 7 0 2.795291 12.356658 4.529005 8 7 0 -0.522196 7.364804 6.469224 9 7 0 3.799158 4.342588 11.942257 10 6 0 3.048612 11.586846 5.618540 11 6 0 1.553424 12.025878 4.237680 12 6 0 -0.156129 10.396387 5.119343 13 6 0 -0.093553 9.161839 4.176116 14 6 0 -1.385801 8.298856 4.350454 15 6 0 -1.353708 7.072719 3.431141 16 6 0 -1.511332 7.857992 5.780234 17 6 0 -2.202611 7.295455 8.044654 18 6 0 -0.884795 7.047171 7.757632 19 6 0 3.019305 4.800109 11.244138 20 6 0 0.116541 6.480577 8.667591 21 6 0 -0.085569 6.464743 10.054897 22 6 0 0.861096 5.912719 10.902952 23 6 0 2.040178 5.370051 10.372253 24 6 0 2.257442 5.391719 8.987982 25 6 0 1.302106 5.942849 8.147687 26 6 0 0.035870 9.647306 2.741436 27 6 0 1.180607 9.352478 2.001778 28 6 0 1.317649 9.841321 0.709991 29 6 0 0.344409 10.629946 0.111187 30 6 0 -0.802767 10.931725 0.839128 31 6 0 -0.936585 10.439740 2.128161 32 1 0 3.993951 11.599199 6.142954 33 1 0 0.957520 12.408576 3.421027 34 1 0 0.911145 8.008142 5.338990 35 1 0 -2.250417 8.920647 4.100687 36 1 0 -2.740885 7.099937 8.961260 37 1 0 -0.981722 6.908077 10.478700 38 1 0 0.703600 5.905471 11.976738 39 1 0 3.173365 4.974127 8.582245 40 1 0 1.462229 5.957220 7.074889 41 1 0 1.963436 8.752594 2.449202 42 1 0 0.488806 10.996639 -0.899352 43 1 0 -1.595974 11.543449 0.422062 44 1 0 -0.966260 11.065337 4.823513 45 1 0 -0.324512 10.071574 6.147874 46 1 0 -0.460390 6.479311 3.636938 47 1 0 -2.237021 6.447530 3.587169 48 1 0 -1.328124 7.382522 2.383109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863874 0.000000 3 F 8.733035 5.428642 0.000000 4 O 4.635261 4.239376 4.785622 0.000000 5 N 5.392821 3.920969 5.500723 2.796532 0.000000 6 N 5.837610 5.213152 6.138055 3.043872 1.348692 7 N 7.582031 5.393524 5.327520 4.326643 2.190159 8 N 2.554929 5.224941 7.419583 2.754123 4.300741 9 N 9.328365 12.607669 13.079625 8.947899 9.990247 10 C 7.128738 5.889256 5.992258 3.938828 2.076760 11 C 6.571119 4.087173 4.971875 3.668130 1.348110 12 C 4.053142 3.015544 5.780520 2.424043 1.438167 13 C 4.016049 2.882121 4.876731 1.400714 2.470769 14 C 2.850399 2.983438 5.903710 2.437704 3.827634 15 C 3.745538 3.809493 5.661103 2.928730 5.016114 16 C 1.739048 4.189952 7.179653 2.931371 4.221007 17 C 1.716551 6.278739 9.534223 4.965524 5.830982 18 C 2.543336 6.297290 8.779852 4.057020 5.236703 19 C 8.188953 11.510486 12.199909 7.931837 9.008637 20 C 3.981805 7.574916 9.461151 4.720314 5.919285 21 C 4.704419 8.651252 10.793761 6.030600 6.884272 22 C 6.078430 9.876197 11.579525 6.911894 7.784566 23 C 6.764016 10.152880 11.168917 6.719951 7.844485 24 C 6.289851 9.255577 9.884200 5.571700 7.008323 25 C 4.972650 7.939304 8.960932 4.441156 5.999317 26 C 5.247123 2.379049 3.625395 2.349968 2.985508 27 C 6.422627 3.629744 2.350001 2.636671 3.581667 28 C 7.600021 4.087298 1.341352 4.023544 4.594074 29 C 7.835747 3.621492 2.352049 4.934773 5.084825 30 C 6.907911 2.348026 3.611055 4.787697 4.681669 31 C 5.574991 1.357956 4.070966 3.677104 3.673856 32 H 7.899284 6.962807 6.646138 4.665199 3.118336 33 H 6.783722 3.493034 4.684189 4.141728 2.136726 34 H 4.131765 4.777604 5.740641 0.974863 3.121150 35 H 2.848748 2.256473 6.239788 3.357783 4.123838 36 H 2.454880 7.189421 10.613469 6.027677 6.750691 37 H 4.430246 8.648964 11.312231 6.527480 7.123044 38 H 6.783425 10.735006 12.616745 7.930385 8.622579 39 H 7.116036 9.707470 9.734060 5.768275 7.353615 40 H 4.905868 7.328173 7.973167 3.604424 5.530543 41 H 6.566024 4.516080 2.597016 2.234537 3.670545 42 H 8.875105 4.510986 2.592019 5.978597 6.048031 43 H 7.342862 2.557705 4.511988 5.757628 5.425791 44 H 4.146570 2.310344 6.075960 3.361124 2.076676 45 H 3.446290 3.824443 6.738906 2.745751 2.037282 46 H 4.228232 4.648487 5.551549 2.575328 5.108311 47 H 3.524063 4.388867 6.639223 3.918397 5.933104 48 H 4.643371 3.487171 4.936392 3.313144 5.221205 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328624 6.299903 0.000000 9 N 8.950157 10.963091 7.600130 0.000000 10 C 1.321009 1.357891 5.594638 9.645310 0.000000 11 C 2.205730 1.317771 5.568985 11.110210 2.082092 12 C 2.418193 3.591941 3.338665 9.942079 3.454960 13 C 3.272316 4.321669 2.944727 9.934351 4.223085 14 C 4.572776 5.829165 2.471327 10.008563 5.664180 15 C 5.680305 6.807313 3.163333 10.317206 6.674015 16 C 4.636037 6.352210 1.302434 8.861710 5.892672 17 C 5.883422 7.934393 2.304470 7.741573 7.202597 18 C 5.085663 7.222030 1.375632 6.838514 6.376210 19 C 8.030132 10.111609 6.474541 1.142307 8.815215 20 C 5.438769 7.670197 2.454110 5.371787 6.630817 21 C 6.311226 8.576100 3.722607 4.812149 7.465942 22 C 7.025958 9.267829 4.866209 3.489652 8.056423 23 C 6.975180 9.139279 5.077247 2.571887 7.890708 24 C 6.189231 8.287469 4.238347 3.493609 7.096386 25 C 5.371948 7.514080 2.857843 4.816105 6.426630 26 C 4.016008 4.260329 4.406547 11.267541 4.595232 27 C 4.357241 4.244900 5.177689 11.435424 4.643576 28 C 5.441139 4.805748 6.533524 12.749814 5.489712 29 C 6.146319 5.339052 7.199778 13.836198 6.209614 30 C 5.909953 5.347116 6.670804 13.706710 6.172931 31 C 4.915312 4.833790 5.335896 12.486753 5.420368 32 H 2.098681 2.148339 6.199366 9.291301 1.081124 33 H 3.233189 2.146558 6.076241 12.072549 3.142764 34 H 3.103744 4.807876 1.935402 8.085793 4.177803 35 H 5.074672 6.119542 3.319242 10.910830 6.123087 36 H 6.742692 8.827641 3.347085 7.698148 8.051360 37 H 6.664102 8.907959 4.061485 5.619657 7.858475 38 H 7.841564 10.072820 5.827944 3.467891 8.843291 39 H 6.478937 8.430508 4.882352 3.475650 7.247563 40 H 5.007371 7.015083 2.507202 5.635561 6.027458 41 H 4.118275 4.243447 4.925943 10.627141 4.388085 42 H 7.088898 6.052817 8.276972 14.837175 7.027365 43 H 6.715014 6.067249 7.428476 14.617618 6.969752 44 H 3.253406 3.987921 4.074249 10.889494 4.125922 45 H 2.493405 4.192316 2.732938 9.132404 3.735533 46 H 5.545547 6.777791 2.968124 9.575367 6.505901 47 H 6.584146 7.818505 3.476818 10.520158 7.647022 48 H 6.031506 6.808043 4.164874 11.265325 6.877512 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304397 1.554896 0.000000 14 C 4.747889 2.550083 1.563662 0.000000 15 C 5.799630 3.915482 2.550961 1.532834 0.000000 16 C 5.398469 2.952423 2.506653 1.501463 2.481882 17 C 7.139870 4.728775 4.785092 3.914219 4.696249 18 C 6.566772 4.325364 4.233810 3.664231 4.351903 19 C 10.171086 8.883401 8.869697 8.897701 9.237474 20 C 7.241484 5.291312 5.235137 4.919436 5.471076 21 C 8.212948 6.310507 6.467957 6.131497 6.771408 22 C 9.070605 7.388380 7.531166 7.326489 7.879018 23 C 9.064763 7.594793 7.571168 7.521789 7.911800 24 C 8.189815 6.770406 6.549431 6.575054 6.837006 25 C 7.235644 5.579544 5.299353 5.214844 5.529535 26 C 3.193638 2.500485 1.520109 2.535429 3.005847 27 C 3.505041 3.549059 2.527364 3.634948 3.696368 28 C 4.156016 4.682148 3.803578 4.789657 4.712321 29 C 4.520873 5.038523 4.344053 5.137995 5.153597 30 C 4.277729 4.361762 3.843301 4.427339 4.681239 31 C 3.628505 3.091628 2.556922 3.118295 3.634361 32 H 3.125427 4.440461 5.149453 6.561025 7.512683 33 H 1.080963 2.858915 3.495170 4.821285 5.814917 34 H 4.215164 2.625078 1.921643 2.517475 3.105554 35 H 4.912273 2.757084 2.171618 1.093878 2.160375 36 H 8.063385 5.684002 5.844434 4.953099 5.701510 37 H 8.459856 6.447683 6.752100 6.297059 7.059290 38 H 9.903262 8.242046 8.490530 8.261604 8.866917 39 H 8.439588 7.244179 6.900990 7.053218 7.171635 40 H 6.699752 5.113653 4.592704 4.584440 4.738221 41 H 3.752486 3.784741 2.716785 3.877890 3.845729 42 H 5.346199 6.082839 5.428260 6.192951 6.127412 43 H 4.970955 5.045132 4.692788 5.099394 5.394505 44 H 2.759465 1.091477 2.191813 2.837818 4.246153 45 H 3.315838 1.091665 2.183755 2.738536 4.175286 46 H 5.931335 4.199236 2.760659 2.162460 1.092017 47 H 6.775589 4.719231 3.508388 2.175911 1.093365 48 H 5.770919 4.236028 2.811584 2.171046 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227124 1.371373 0.000000 19 C 7.728620 6.613006 5.696228 0.000000 20 C 3.589440 2.535852 1.466877 4.229492 0.000000 21 C 4.716639 3.035296 2.501082 3.718272 1.402041 22 C 5.971159 4.412270 3.772023 2.451974 2.423564 23 C 6.315831 5.208277 4.266667 1.429583 2.799914 24 C 5.529540 4.940258 3.758715 2.453707 2.423163 25 C 4.145846 3.758084 2.480767 3.720570 1.401790 26 C 3.850944 6.218209 5.724557 10.231918 6.719672 27 C 4.874090 7.224532 6.535303 10.465471 7.335742 28 C 6.135478 8.524726 7.894763 11.801598 8.721276 29 C 6.577659 8.974745 8.533191 12.848528 9.512163 30 C 5.862118 8.191559 7.934872 12.667643 9.052219 31 C 4.509257 6.818669 6.572911 11.426090 7.716748 32 H 6.666058 7.780492 6.865152 8.555679 6.899883 33 H 5.689368 7.583427 7.137572 11.105890 7.960832 34 H 2.466909 4.186170 3.162072 7.043195 3.747591 35 H 2.120463 4.265961 4.329906 9.786609 5.693246 36 H 3.493619 1.080801 2.212820 6.609125 2.938492 37 H 4.822697 2.750493 2.726344 4.586681 2.160799 38 H 6.864031 5.083247 4.650520 2.668523 3.409669 39 H 6.173681 5.880365 4.631000 2.672021 3.408937 40 H 3.759140 4.020245 2.676314 4.598481 2.149762 41 H 4.895927 7.126591 6.261016 9.699892 6.873241 42 H 7.646472 10.046778 9.613972 13.865957 10.585830 43 H 6.503827 8.747422 8.633243 13.560633 9.826197 44 H 3.391088 5.110413 4.976078 9.816427 6.080248 45 H 2.538433 3.851217 3.471635 8.058620 4.408941 46 H 2.756620 4.809302 4.181232 8.532144 5.063627 47 H 2.706578 4.537548 4.425025 9.432504 5.599200 48 H 3.435127 5.729346 5.403194 10.202296 6.511166 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412025 1.402271 0.000000 24 C 2.789156 2.426589 1.401385 0.000000 25 C 2.415671 2.790499 2.412788 1.386545 0.000000 26 C 7.976852 9.013239 8.974493 7.878118 6.674871 27 C 8.648407 9.548032 9.309320 8.102730 7.029404 28 C 10.034818 10.933381 10.671158 9.444962 8.397479 29 C 10.789401 11.789037 11.654682 10.483139 9.352614 30 C 10.266387 11.368351 11.397150 10.317963 9.095845 31 C 8.908309 10.036062 10.125607 9.096234 7.840182 32 H 7.635995 8.050367 7.778591 7.045740 6.577178 33 H 8.968022 9.908817 9.951509 9.050805 8.016588 34 H 5.061156 5.945669 5.793788 4.687572 3.508142 35 H 6.794899 8.062255 8.387401 7.527269 6.153529 36 H 2.941125 4.260742 5.276550 5.282234 4.283285 37 H 1.085930 2.136985 3.392452 3.874760 3.403110 38 H 2.151522 1.085299 2.155803 3.407496 3.875725 39 H 3.874442 3.407819 2.155227 1.085321 2.151482 40 H 3.396131 3.875230 3.398736 2.147575 1.084777 41 H 8.202395 8.985874 8.615232 7.357824 6.387860 42 H 11.868596 12.856097 12.693082 11.502286 10.394766 43 H 10.993912 12.148719 12.261271 11.227983 9.972506 44 H 7.021998 8.176079 8.500792 7.741124 6.514253 45 H 5.322701 6.427481 6.748441 6.052581 4.867392 46 H 6.428911 7.406910 7.269647 6.099438 4.872477 47 H 6.816198 7.962728 8.092760 7.105189 5.794691 48 H 7.825765 8.918561 8.900670 7.774569 6.497779 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571949 5.487439 6.306331 7.116236 7.182241 33 H 2.989297 3.376947 3.751028 3.807161 3.456285 34 H 3.193783 3.607884 4.995340 5.875795 5.633257 35 H 2.757299 4.045222 5.007550 5.056771 4.096082 36 H 7.272253 8.299785 9.595328 10.015178 9.187379 37 H 8.270678 9.083445 10.455559 11.094875 10.447158 38 H 9.986891 10.564526 11.950212 12.776580 12.311731 39 H 8.111567 8.151293 9.439579 10.571192 10.547912 40 H 5.867712 6.110936 7.457820 8.460321 8.292202 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937653 4.861638 4.910544 3.989976 45 H 3.451622 4.469070 5.685092 6.099248 5.399201 46 H 3.329322 3.690760 4.799120 5.505124 5.269625 47 H 4.014955 4.757349 5.694880 6.019870 5.451313 48 H 2.667981 3.212456 3.980594 4.301716 3.905984 31 32 33 34 35 31 C 0.000000 32 H 6.463210 0.000000 33 H 3.022491 4.157389 0.000000 34 H 4.431275 4.800598 4.800474 0.000000 35 H 2.815076 7.094901 4.787321 3.515898 0.000000 36 H 7.816714 8.575793 8.517865 5.223314 5.213513 37 H 9.066763 8.097076 9.155703 5.586565 6.807282 38 H 10.965595 8.790790 10.749653 6.965917 8.935866 39 H 9.403181 7.107396 9.317681 4.984134 8.067019 40 H 7.093477 6.253802 7.431382 2.742867 5.604599 41 H 3.370408 5.086251 3.914399 3.164237 4.529040 42 H 3.392302 7.889435 4.569348 6.930108 6.067411 43 H 2.136292 7.998686 4.032688 6.554405 4.565048 44 H 2.767160 5.160390 2.733531 3.624474 2.602158 45 H 4.082679 4.580696 3.813250 2.537497 3.037222 46 H 4.264758 7.234260 6.100268 2.667473 3.062577 47 H 4.444950 8.479194 6.765114 3.926237 2.525904 48 H 3.092714 7.761525 5.618066 3.760712 2.483249 36 37 38 39 40 36 H 0.000000 37 H 2.331114 0.000000 38 H 4.731209 2.467721 0.000000 39 H 6.296117 4.959985 4.299969 0.000000 40 H 4.746617 4.296854 4.960476 2.483260 0.000000 41 H 8.201757 8.749231 10.023335 7.304448 5.427919 42 H 11.083630 12.179444 13.847737 11.548948 9.483239 43 H 9.693994 11.090535 13.060834 11.510481 9.209706 44 H 5.999553 7.018845 8.976707 8.268458 6.087619 45 H 4.752329 5.403304 7.238031 6.644191 4.580361 46 H 5.825309 6.874978 8.440168 6.318688 3.973481 47 H 5.436945 7.020049 8.906512 7.509592 5.107744 48 H 6.734079 8.116877 9.917021 8.030757 5.641840 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423715 5.905347 4.471902 0.000000 45 H 4.544732 7.154063 6.047145 1.775764 0.000000 46 H 3.528947 6.471874 6.104955 4.763978 4.384929 47 H 4.924645 6.946467 6.033012 4.946465 4.832038 48 H 3.565927 5.209378 4.607685 4.432791 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344427 0.0740720 0.0661374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9287212352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8743743215 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002845 0.000005298 -0.000028708 2 9 0.000002145 0.000000822 -0.000004370 3 9 0.000007247 -0.000000202 -0.000003859 4 8 0.000001653 0.000003837 -0.000013040 5 7 0.000003973 0.000003606 0.000002300 6 7 -0.000000968 0.000002835 -0.000004566 7 7 0.000005683 0.000003987 0.000001110 8 7 -0.000005755 0.000011653 0.000003879 9 7 0.035483967 -0.020812123 0.031760720 10 6 -0.000003265 0.000001141 -0.000000937 11 6 -0.000004143 -0.000003280 0.000004316 12 6 -0.000005765 -0.000004385 0.000002100 13 6 -0.000001533 -0.000010359 0.000001570 14 6 0.000001259 -0.000006371 -0.000000620 15 6 -0.000001696 0.000004213 -0.000003556 16 6 -0.000023575 0.000007906 -0.000000281 17 6 0.000028603 -0.000006807 -0.000005135 18 6 -0.000042198 0.000007422 -0.000007306 19 6 -0.034527584 0.020255040 -0.030906278 20 6 0.000093228 -0.000048601 0.000083903 21 6 -0.000079398 0.000051890 -0.000152806 22 6 0.000460944 -0.000214105 -0.000206634 23 6 -0.001132740 0.000663804 -0.001017705 24 6 -0.000087249 -0.000008423 0.000546428 25 6 -0.000144365 0.000078061 -0.000052147 26 6 0.000004360 0.000002510 0.000003348 27 6 -0.000000839 0.000001211 -0.000001299 28 6 -0.000005952 0.000002362 0.000004218 29 6 0.000002147 -0.000000151 -0.000000499 30 6 -0.000000418 0.000000331 0.000000132 31 6 -0.000001815 -0.000000035 0.000001219 32 1 -0.000001039 0.000001230 0.000001189 33 1 -0.000001010 0.000000152 0.000000890 34 1 -0.000005077 -0.000004385 0.000015032 35 1 0.000002886 0.000002162 0.000001405 36 1 0.000003227 -0.000001508 -0.000003852 37 1 -0.000013731 0.000006578 -0.000014400 38 1 -0.000011216 0.000002285 0.000018187 39 1 0.000014699 -0.000004079 -0.000013666 40 1 -0.000014749 0.000006639 -0.000006582 41 1 0.000000037 0.000000698 0.000001845 42 1 0.000000891 0.000000645 0.000000010 43 1 0.000000219 -0.000000137 -0.000000362 44 1 0.000000004 -0.000000512 -0.000001075 45 1 -0.000002138 -0.000001491 -0.000001532 46 1 0.000000843 -0.000000436 0.000000903 47 1 0.000001169 0.000000666 0.000000305 48 1 0.000001881 -0.000001591 -0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.035483967 RMS 0.006045012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971263 RMS 0.003224554 Search for a local minimum. Step number 206 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95489 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64886 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86057 -0.00001 0.00000 -0.00001 -0.00001 1.86057 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91486 -0.00001 0.00000 -0.00001 -0.00001 1.91485 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15487 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11207 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11738 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09786 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14019 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10442 0.00000 0.00000 0.00000 0.00000 -3.10442 D5 1.19033 -0.00000 0.00000 -0.00000 -0.00000 1.19033 D6 -0.92775 0.00000 0.00000 0.00000 0.00000 -0.92775 D7 -3.03124 -0.00000 0.00000 -0.00000 -0.00000 -3.03124 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 -0.00000 0.00000 -0.00000 -0.00000 -3.03828 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58767 0.00000 0.00000 0.00000 0.00000 -1.58767 D15 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 D16 0.50308 0.00000 0.00000 0.00000 0.00000 0.50308 D17 1.42466 0.00000 0.00000 0.00000 0.00000 1.42466 D18 -0.71551 0.00000 0.00000 0.00000 0.00000 -0.71551 D19 -2.76777 0.00000 0.00000 0.00000 0.00000 -2.76777 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02025 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99812 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09737 D56 -1.08687 -0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07735 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99884 -0.00000 0.00000 -0.00000 -0.00000 0.99884 D63 2.33655 0.00001 0.00000 0.00001 0.00001 2.33656 D64 -0.80260 0.00001 0.00000 0.00001 0.00001 -0.80260 D65 -1.81493 0.00000 0.00000 0.00000 0.00000 -1.81492 D66 1.32910 0.00000 0.00000 0.00000 0.00000 1.32911 D67 0.27399 0.00001 0.00000 0.00001 0.00001 0.27400 D68 -2.86516 0.00001 0.00000 0.00001 0.00001 -2.86516 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09577 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84708 0.00000 0.00000 0.00000 0.00000 2.84708 D74 -0.29398 0.00000 0.00000 0.00000 0.00000 -0.29398 D75 -0.30929 0.00000 0.00000 0.00000 0.00000 -0.30929 D76 2.83284 0.00000 0.00000 0.00000 0.00000 2.83284 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13540 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03498 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.968484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998240 7.962277 6.676427 2 9 0 -2.063637 10.764461 2.812238 3 9 0 2.428595 9.543569 0.019488 4 8 0 1.047134 8.399573 4.456264 5 7 0 1.088601 11.116534 5.117340 6 7 0 2.051305 10.815138 6.012509 7 7 0 2.795176 12.356722 4.528825 8 7 0 -0.522777 7.365111 6.468792 9 7 0 3.816649 4.331796 11.958770 10 6 0 3.048358 11.586898 5.618383 11 6 0 1.553309 12.026018 4.237405 12 6 0 -0.156426 10.396645 5.118934 13 6 0 -0.093856 9.162090 4.175717 14 6 0 -1.386174 8.299197 4.349952 15 6 0 -1.354089 7.073055 3.430646 16 6 0 -1.511842 7.858354 5.779726 17 6 0 -2.203283 7.295862 8.044100 18 6 0 -0.885468 7.047500 7.757182 19 6 0 3.018798 4.799947 11.244429 20 6 0 0.115799 6.480844 8.667231 21 6 0 -0.086345 6.465004 10.054458 22 6 0 0.860338 5.912883 10.902554 23 6 0 2.039271 5.370219 10.372042 24 6 0 2.256573 5.391877 8.987981 25 6 0 1.301329 5.943062 8.147495 26 6 0 0.035724 9.647546 2.741047 27 6 0 1.180507 9.352633 2.001492 28 6 0 1.317702 9.841460 0.709715 29 6 0 0.344574 10.630152 0.110818 30 6 0 -0.802646 10.932017 0.838654 31 6 0 -0.936618 10.440048 2.127678 32 1 0 3.993656 11.599191 6.142872 33 1 0 0.957494 12.408751 3.420703 34 1 0 0.910654 8.008325 5.338688 35 1 0 -2.250729 8.921043 4.100112 36 1 0 -2.741629 7.100380 8.960668 37 1 0 -0.982494 6.908380 10.478235 38 1 0 0.702782 5.905642 11.976341 39 1 0 3.172517 4.974226 8.582322 40 1 0 1.461566 5.957399 7.074712 41 1 0 1.963251 8.752694 2.448990 42 1 0 0.489090 10.996829 -0.899710 43 1 0 -1.595771 11.543797 0.421513 44 1 0 -0.966486 11.065650 4.823033 45 1 0 -0.324918 10.071845 6.147450 46 1 0 -0.460827 6.479589 3.636517 47 1 0 -2.237456 6.447927 3.586609 48 1 0 -1.328401 7.382850 2.382612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863915 0.000000 3 F 8.733032 5.428644 0.000000 4 O 4.635235 4.239388 4.785618 0.000000 5 N 5.392806 3.920977 5.500718 2.796537 0.000000 6 N 5.837594 5.213161 6.138040 3.043880 1.348690 7 N 7.582019 5.393519 5.327508 4.326655 2.190163 8 N 2.554923 5.224961 7.419555 2.754088 4.300714 9 N 9.355547 12.633923 13.100982 8.972437 10.013995 10 C 7.128722 5.889257 5.992239 3.938840 2.076760 11 C 6.571105 4.087167 4.971872 3.668135 1.348110 12 C 4.053127 3.015558 5.780521 2.424043 1.438171 13 C 4.016036 2.882136 4.876733 1.400713 2.470772 14 C 2.850396 2.983462 5.903714 2.437697 3.827634 15 C 3.745537 3.809510 5.661107 2.928722 5.016114 16 C 1.739038 4.189978 7.179647 2.931352 4.220995 17 C 1.716565 6.278779 9.534195 4.965477 5.830949 18 C 2.543355 6.297330 8.779823 4.056984 5.236675 19 C 8.189733 11.511231 12.200394 7.932462 9.009227 20 C 3.981857 7.574976 9.461119 4.720292 5.919265 21 C 4.704471 8.651287 10.793661 6.030515 6.884212 22 C 6.078551 9.876267 11.579397 6.911814 7.784523 23 C 6.764085 10.152948 11.168877 6.719952 7.844476 24 C 6.289936 9.255738 9.884331 5.571843 7.008404 25 C 4.972682 7.939386 8.960965 4.441199 5.999326 26 C 5.247122 2.379052 3.625400 2.349969 2.985506 27 C 6.422618 3.629743 2.350005 2.636667 3.581662 28 C 7.600022 4.087296 1.341356 4.023540 4.594068 29 C 7.835763 3.621490 2.352051 4.934771 5.084821 30 C 6.907936 2.348022 3.611057 4.787698 4.681668 31 C 5.575012 1.357954 4.070970 3.677108 3.673857 32 H 7.899268 6.962809 6.646115 4.665211 3.118336 33 H 6.783709 3.493016 4.684194 4.141730 2.136724 34 H 4.131721 4.777619 5.740645 0.974871 3.121158 35 H 2.848755 2.256504 6.239800 3.357778 4.123840 36 H 2.454888 7.189462 10.613440 6.027627 6.750654 37 H 4.430313 8.649031 11.312168 6.527418 7.123005 38 H 6.783539 10.735082 12.616627 7.930311 8.622538 39 H 7.116117 9.707626 9.734189 5.768415 7.353690 40 H 4.905918 7.328273 7.973202 3.604475 5.530560 41 H 6.566001 4.516081 2.597020 2.234527 3.670537 42 H 8.875123 4.510982 2.592020 5.978595 6.048026 43 H 7.342898 2.557700 4.511990 5.757631 5.425790 44 H 4.146566 2.310358 6.075965 3.361123 2.076677 45 H 3.446265 3.824461 6.738905 2.745748 2.037288 46 H 4.228223 4.648501 5.551543 2.575319 5.108309 47 H 3.524063 4.388886 6.639230 3.918387 5.933101 48 H 4.643376 3.487182 4.936404 3.313145 5.221210 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328599 6.299878 0.000000 9 N 8.972635 10.983939 7.627023 0.000000 10 C 1.321009 1.357890 5.594612 9.665779 0.000000 11 C 2.205726 1.317773 5.568957 11.132980 2.082090 12 C 2.418199 3.591947 3.338642 9.967501 3.454966 13 C 3.272321 4.321674 2.944707 9.959905 4.223090 14 C 4.572779 5.829167 2.471327 10.035126 5.664183 15 C 5.680308 6.807315 3.163339 10.343111 6.674018 16 C 4.636029 6.352202 1.302440 8.888758 5.892664 17 C 5.883381 7.934359 2.304450 7.768520 7.202557 18 C 5.085628 7.221999 1.375635 6.865733 6.376174 19 C 8.030663 10.112082 6.475302 1.168766 8.815667 20 C 5.438735 7.670164 2.454148 5.398974 6.630774 21 C 6.311146 8.576021 3.722589 4.838424 7.465851 22 C 7.025883 9.267744 4.866232 3.514997 8.056323 23 C 6.975157 9.139245 5.077307 2.599058 7.890668 24 C 6.189291 8.287534 4.238485 3.518977 7.096436 25 C 5.371941 7.514079 2.857907 4.842399 6.426617 26 C 4.016005 4.260325 4.406531 11.292431 4.595227 27 C 4.357231 4.244894 5.177662 11.458858 4.643566 28 C 5.441125 4.805734 6.533501 12.772720 5.489695 29 C 6.146308 5.339034 7.199765 13.859962 6.209595 30 C 5.909946 5.347100 6.670802 13.731634 6.172917 31 C 4.915311 4.833781 5.335895 12.512181 5.420361 32 H 2.098681 2.148337 6.199341 9.309727 1.081124 33 H 3.233185 2.146560 6.076212 12.095890 3.142761 34 H 3.103759 4.807896 1.935351 8.110928 4.177822 35 H 5.074677 6.119546 3.319245 10.937677 6.123092 36 H 6.742646 8.827603 3.347063 7.724292 8.051315 37 H 6.664038 8.907901 4.061474 5.644692 7.858401 38 H 7.841489 10.072737 5.827962 3.489050 8.843191 39 H 6.478989 8.430567 4.882472 3.496859 7.247605 40 H 5.007364 7.015084 2.507271 5.660656 6.027443 41 H 4.118263 4.243446 4.925904 10.649663 4.388077 42 H 7.088885 6.052796 8.276960 14.860546 7.027344 43 H 6.715009 6.067231 7.428481 14.642936 6.969738 44 H 3.253409 3.987923 4.074234 10.915214 4.125924 45 H 2.493417 4.192326 2.732914 9.158176 3.735544 46 H 5.545549 6.777792 2.968125 9.600506 6.505903 47 H 6.584147 7.818505 3.476828 10.546245 7.647023 48 H 6.031514 6.808049 4.164878 11.290849 6.877518 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304398 1.554896 0.000000 14 C 4.747886 2.550079 1.563658 0.000000 15 C 5.799627 3.915478 2.550958 1.532834 0.000000 16 C 5.398456 2.952409 2.506642 1.501462 2.481886 17 C 7.139838 4.728750 4.785068 3.914216 4.696247 18 C 6.566743 4.325348 4.233797 3.664243 4.351917 19 C 10.171635 8.884074 8.870378 8.898447 9.238202 20 C 7.241461 5.291316 5.235144 4.919475 5.471116 21 C 8.212884 6.310477 6.467915 6.131494 6.771395 22 C 9.070548 7.388382 7.531146 7.326521 7.879029 23 C 9.064745 7.594813 7.571193 7.521846 7.911860 24 C 8.189895 6.770509 6.549573 6.575214 6.837193 25 C 7.235652 5.579573 5.299406 5.214919 5.529629 26 C 3.193632 2.500484 1.520111 2.535431 3.005849 27 C 3.505036 3.549055 2.527362 3.634946 3.696367 28 C 4.156009 4.682146 3.803578 4.789660 4.712324 29 C 4.520863 5.038526 4.344056 5.138004 5.153605 30 C 4.277718 4.361768 3.843307 4.427353 4.681250 31 C 3.628496 3.091633 2.556930 3.118308 3.634371 32 H 3.125425 4.440467 5.149458 6.561028 7.512686 33 H 1.080963 2.858912 3.495167 4.821277 5.814909 34 H 4.215174 2.625076 1.921644 2.517464 3.105546 35 H 4.912273 2.757083 2.171617 1.093877 2.160372 36 H 8.063351 5.683974 5.844409 4.953093 5.701506 37 H 8.459815 6.447673 6.752083 6.297078 7.059300 38 H 9.903208 8.242049 8.490514 8.261638 8.866932 39 H 8.439663 7.244277 6.901127 7.053371 7.171820 40 H 6.699767 5.113695 4.592772 4.584535 4.738335 41 H 3.752484 3.784733 2.716777 3.877881 3.845722 42 H 5.346189 6.082843 5.428264 6.192961 6.127421 43 H 4.970943 5.045140 4.692795 5.099411 5.394518 44 H 2.759463 1.091477 2.191812 2.837816 4.246150 45 H 3.315841 1.091664 2.183753 2.738530 4.175280 46 H 5.931331 4.199231 2.760654 2.162459 1.092017 47 H 6.775584 4.719225 3.508383 2.175908 1.093365 48 H 5.770921 4.236030 2.811587 2.171049 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227143 1.371365 0.000000 19 C 7.729394 6.613760 5.696988 0.000000 20 C 3.589490 2.535880 1.466909 4.230221 0.000000 21 C 4.716652 3.035340 2.501075 3.718919 1.401967 22 C 5.971220 4.412387 3.772076 2.452438 2.423548 23 C 6.315900 5.208328 4.266715 1.430295 2.799931 24 C 5.529680 4.940282 3.758773 2.454166 2.423147 25 C 4.145914 3.758066 2.480767 3.721211 1.401719 26 C 3.850940 6.218195 5.724548 10.232569 6.719678 27 C 4.874080 7.224503 6.535278 10.466047 7.335724 28 C 6.135473 8.524706 7.894743 11.802152 8.721260 29 C 6.577663 8.974744 8.533187 12.849127 9.512166 30 C 5.862129 8.191573 7.934883 12.668302 9.052243 31 C 4.509266 6.818680 6.572924 11.426776 7.716777 32 H 6.666051 7.780447 6.865110 8.556048 6.899829 33 H 5.689352 7.583400 7.137547 11.106465 7.960816 34 H 2.466879 4.186103 3.162017 7.043844 3.747558 35 H 2.120463 4.265971 4.329927 9.787370 5.693295 36 H 3.493608 1.080799 2.212806 6.609847 2.938508 37 H 4.822722 2.750541 2.726334 4.587252 2.160734 38 H 6.864086 5.083349 4.650556 2.668743 3.409635 39 H 6.173812 5.880382 4.631042 2.672231 3.408904 40 H 3.759225 4.020238 2.676313 4.599045 2.149698 41 H 4.895907 7.126543 6.260973 9.700419 6.873202 42 H 7.646477 10.046779 9.613968 13.866538 10.585831 43 H 6.503844 8.747449 8.633265 13.561316 9.826233 44 H 3.391079 5.110405 4.976075 9.817120 6.080267 45 H 2.538415 3.851184 3.471616 8.059314 4.408948 46 H 2.756622 4.809287 4.181234 8.532837 5.063653 47 H 2.706581 4.537554 4.425048 9.433253 5.599252 48 H 3.435132 5.729348 5.403208 10.203006 6.511203 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788950 2.426213 1.401183 0.000000 25 C 2.415486 2.790292 2.412740 1.386619 0.000000 26 C 7.976808 9.013206 8.974509 7.878266 6.674926 27 C 8.648328 9.547946 9.309307 8.102871 7.029447 28 C 10.034741 10.933292 10.671140 9.445102 8.397521 29 C 10.789352 11.788986 11.654682 10.483286 9.352666 30 C 10.266369 11.368346 11.397174 10.318115 9.095908 31 C 8.908299 10.036071 10.125642 9.096387 7.840248 32 H 7.635888 8.050239 7.778534 7.045768 6.577152 33 H 8.967968 9.908776 9.951497 9.050896 8.016603 34 H 5.061061 5.945588 5.793793 4.687711 3.508181 35 H 6.794919 8.062318 8.387464 7.527420 6.153600 36 H 2.941192 4.260896 5.276594 5.282211 4.283240 37 H 1.085934 2.137076 3.392386 3.874558 3.402945 38 H 2.151567 1.085309 2.155611 3.407128 3.875528 39 H 3.874246 3.407451 2.155030 1.085331 2.151525 40 H 3.395965 3.875027 3.398663 2.147662 1.084779 41 H 8.202287 8.985748 8.615199 7.357956 6.387889 42 H 11.868545 12.856040 12.693076 11.502430 10.394816 43 H 10.993914 12.148740 12.261306 11.228137 9.972574 44 H 7.021994 8.176115 8.500824 7.741227 6.514287 45 H 5.322681 6.427504 6.748471 6.052670 4.867413 46 H 6.428873 7.406883 7.269696 6.099635 4.872574 47 H 6.816205 7.962767 8.092834 7.105376 5.794789 48 H 7.825750 8.918564 8.900724 7.774761 6.497873 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729631 2.396938 1.386205 32 H 5.571944 5.487428 6.306311 7.116215 7.182225 33 H 2.989289 3.376945 3.751026 3.807154 3.456272 34 H 3.193789 3.607888 4.995344 5.875801 5.633265 35 H 2.757305 4.045226 5.007560 5.056789 4.096104 36 H 7.272237 8.299754 9.595307 10.015178 9.187394 37 H 8.270664 9.083397 10.455517 11.094865 10.447177 38 H 9.986865 10.564448 11.950132 12.776538 12.311735 39 H 8.111712 8.151433 9.439716 10.571335 10.548060 40 H 5.867782 6.110987 7.457869 8.460384 8.292279 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711109 3.937651 4.861640 4.910551 3.989985 45 H 3.451620 4.469064 5.685090 6.099250 5.399207 46 H 3.329321 3.690754 4.799116 5.505124 5.269629 47 H 4.014957 4.757350 5.694886 6.019884 5.451330 48 H 2.667988 3.212463 3.980604 4.301728 3.905997 31 32 33 34 35 31 C 0.000000 32 H 6.463203 0.000000 33 H 3.022477 4.157387 0.000000 34 H 4.431284 4.800618 4.800481 0.000000 35 H 2.815095 7.094906 4.787317 3.515887 0.000000 36 H 7.816726 8.575741 8.517836 5.223244 5.213521 37 H 9.066785 8.096984 9.155676 5.586487 6.807326 38 H 10.965612 8.790660 10.749616 6.965840 8.935930 39 H 9.403331 7.107415 9.317768 4.984269 8.067165 40 H 7.093559 6.253769 7.431408 2.742915 5.604691 41 H 3.370407 5.086242 3.914400 3.164237 4.529036 42 H 3.392303 7.889410 4.569342 6.930114 6.067430 43 H 2.136292 7.998670 4.032673 6.554414 4.565074 44 H 2.767167 5.160392 2.733524 3.624471 2.602159 45 H 4.082685 4.580708 3.813248 2.537489 3.037217 46 H 4.264764 7.234263 6.100260 2.667466 3.062575 47 H 4.444963 8.479196 6.765106 3.926222 2.525899 48 H 3.092725 7.761532 5.618064 3.760714 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.331186 0.000000 38 H 4.731347 2.467785 0.000000 39 H 6.296094 4.959794 4.299592 0.000000 40 H 4.746587 4.296716 4.960282 2.483318 0.000000 41 H 8.201706 8.749153 10.023218 7.304580 5.427952 42 H 11.083633 12.179433 13.847690 11.549089 9.483299 43 H 9.694025 11.090575 13.060865 11.510631 9.209789 44 H 5.999543 7.018864 8.976744 8.268557 6.087670 45 H 4.752293 5.403297 7.238051 6.644274 4.580394 46 H 5.825291 6.874961 8.440146 6.318883 3.973595 47 H 5.436948 7.020075 8.906553 7.509777 5.107861 48 H 6.734079 8.116889 9.917030 8.030948 5.641952 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423709 5.905355 4.471914 0.000000 45 H 4.544720 7.154066 6.047154 1.775764 0.000000 46 H 3.528935 6.471874 6.104961 4.763975 4.384924 47 H 4.924639 6.946482 6.033033 4.946461 4.832028 48 H 3.565930 5.209391 4.607698 4.432793 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342961 0.0740179 0.0660847 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0424490973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9880831321 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245596 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001610 -0.000010461 0.000004399 2 9 -0.000000714 -0.000001065 0.000000593 3 9 -0.000000622 0.000001465 0.000001868 4 8 -0.000002923 -0.000006482 0.000001161 5 7 -0.000003085 0.000001099 0.000001286 6 7 0.000000181 -0.000001946 0.000000334 7 7 -0.000002835 -0.000000102 0.000000804 8 7 0.000002074 -0.000001158 -0.000000501 9 7 -0.009857383 0.005783055 -0.008823310 10 6 -0.000000390 0.000000668 0.000001392 11 6 -0.000000405 0.000002318 0.000000111 12 6 0.000000501 -0.000000501 0.000000248 13 6 0.000003080 -0.000000968 -0.000000779 14 6 -0.000000313 -0.000002806 -0.000003205 15 6 -0.000003549 -0.000001424 -0.000000400 16 6 0.000008278 -0.000000565 0.000000239 17 6 -0.000006753 0.000005514 0.000001981 18 6 0.000011125 -0.000005513 0.000000575 19 6 0.009590958 -0.005626804 0.008587195 20 6 -0.000025722 0.000014617 -0.000023335 21 6 0.000018921 -0.000020337 0.000041450 22 6 -0.000128612 0.000059802 0.000057381 23 6 0.000314342 -0.000184452 0.000283002 24 6 0.000024295 0.000002596 -0.000151476 25 6 0.000043093 -0.000015545 0.000015137 26 6 0.000001115 0.000001992 0.000000118 27 6 0.000000471 -0.000000742 0.000000291 28 6 0.000002743 0.000000342 -0.000000663 29 6 0.000000239 0.000000448 0.000000294 30 6 0.000000638 -0.000000138 -0.000000191 31 6 0.000000810 -0.000000248 -0.000000600 32 1 -0.000001274 0.000001200 0.000001272 33 1 -0.000000851 0.000000795 0.000000658 34 1 0.000003992 0.000006348 -0.000001562 35 1 0.000002347 0.000003585 0.000001550 36 1 -0.000001419 -0.000000118 0.000000130 37 1 0.000002378 -0.000003948 0.000003519 38 1 0.000001885 -0.000001379 -0.000005221 39 1 -0.000003572 0.000002184 0.000004363 40 1 0.000004382 -0.000002375 0.000001946 41 1 0.000001058 0.000001084 0.000000177 42 1 0.000000882 0.000000588 0.000000325 43 1 0.000000401 -0.000000192 -0.000000211 44 1 -0.000000712 -0.000000901 -0.000001489 45 1 -0.000000948 0.000001500 0.000000690 46 1 0.000001000 -0.000000297 -0.000000314 47 1 0.000000898 -0.000000780 -0.000001609 48 1 0.000001603 0.000000045 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857383 RMS 0.001679362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438109 RMS 0.000895812 Search for a local minimum. Step number 207 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313821 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95489 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64886 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86057 0.00000 0.00000 0.00000 0.00000 1.86057 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91642 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15487 0.00000 0.00000 0.00001 0.00001 2.15488 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09786 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10442 -0.00000 0.00000 -0.00000 -0.00000 -3.10442 D5 1.19033 -0.00000 0.00000 -0.00001 -0.00001 1.19031 D6 -0.92775 -0.00000 0.00000 -0.00001 -0.00001 -0.92776 D7 -3.03124 -0.00000 0.00000 -0.00001 -0.00001 -3.03125 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03828 0.00000 0.00000 0.00000 0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58767 0.00000 0.00000 0.00001 0.00001 -1.58766 D15 2.55534 0.00000 0.00000 0.00001 0.00001 2.55534 D16 0.50308 0.00000 0.00000 0.00001 0.00001 0.50308 D17 1.42466 0.00000 0.00000 0.00000 0.00000 1.42467 D18 -0.71551 0.00000 0.00000 0.00000 0.00000 -0.71551 D19 -2.76777 0.00000 0.00000 0.00000 0.00000 -2.76777 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88151 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02025 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11874 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04904 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99812 0.00000 0.00000 0.00000 0.00000 0.99813 D55 3.09737 0.00000 0.00000 0.00001 0.00001 3.09737 D56 -1.08687 0.00000 0.00000 0.00001 0.00001 -1.08687 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10010 D62 0.99884 0.00000 0.00000 0.00000 0.00000 0.99885 D63 2.33656 0.00001 0.00000 0.00002 0.00002 2.33657 D64 -0.80260 0.00000 0.00000 0.00001 0.00001 -0.80259 D65 -1.81492 0.00001 0.00000 0.00002 0.00002 -1.81490 D66 1.32911 0.00000 0.00000 0.00002 0.00002 1.32912 D67 0.27400 0.00001 0.00000 0.00002 0.00002 0.27402 D68 -2.86516 0.00000 0.00000 0.00001 0.00001 -2.86514 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84708 0.00001 0.00000 0.00002 0.00002 2.84710 D74 -0.29398 0.00001 0.00000 0.00002 0.00002 -0.29395 D75 -0.30929 0.00001 0.00000 0.00002 0.00002 -0.30927 D76 2.83284 0.00001 0.00000 0.00002 0.00002 2.83286 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12852 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13191 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13540 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01478 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033033 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997696 7.961798 6.677035 2 9 0 -2.063559 10.764080 2.812841 3 9 0 2.428484 9.543503 0.019655 4 8 0 1.047511 8.399390 4.456556 5 7 0 1.088862 11.116345 5.117649 6 7 0 2.051661 10.814991 6.012732 7 7 0 2.795311 12.356636 4.529001 8 7 0 -0.522199 7.364812 6.469227 9 7 0 3.799169 4.342629 11.942267 10 6 0 3.048635 11.586814 5.618527 11 6 0 1.553440 12.025867 4.237683 12 6 0 -0.156117 10.396381 5.119346 13 6 0 -0.093554 9.161836 4.176115 14 6 0 -1.385807 8.298862 4.350455 15 6 0 -1.353726 7.072727 3.431137 16 6 0 -1.511337 7.857992 5.780234 17 6 0 -2.202623 7.295430 8.044646 18 6 0 -0.884802 7.047165 7.757631 19 6 0 3.019313 4.800142 11.244146 20 6 0 0.116538 6.480580 8.667592 21 6 0 -0.085594 6.464708 10.054895 22 6 0 0.861075 5.912693 10.902952 23 6 0 2.040182 5.370074 10.372259 24 6 0 2.257466 5.391779 8.987992 25 6 0 1.302126 5.942899 8.147694 26 6 0 0.035868 9.647306 2.741437 27 6 0 1.180600 9.352471 2.001774 28 6 0 1.317641 9.841316 0.709987 29 6 0 0.344405 10.629950 0.111188 30 6 0 -0.802766 10.931735 0.839135 31 6 0 -0.936583 10.439749 2.128167 32 1 0 3.993978 11.599156 6.142934 33 1 0 0.957532 12.408576 3.421037 34 1 0 0.911144 8.008137 5.338987 35 1 0 -2.250419 8.920660 4.100693 36 1 0 -2.740901 7.099901 8.961247 37 1 0 -0.981767 6.908003 10.478695 38 1 0 0.703562 5.905415 11.976735 39 1 0 3.173409 4.974224 8.582259 40 1 0 1.462266 5.957298 7.074899 41 1 0 1.963426 8.752580 2.449193 42 1 0 0.488800 10.996644 -0.899350 43 1 0 -1.595971 11.543467 0.422073 44 1 0 -0.966246 11.065337 4.823521 45 1 0 -0.324499 10.071566 6.147877 46 1 0 -0.460413 6.479312 3.636930 47 1 0 -2.237044 6.447545 3.587165 48 1 0 -1.328143 7.382535 2.383106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863886 0.000000 3 F 8.733037 5.428642 0.000000 4 O 4.635268 4.239377 4.785622 0.000000 5 N 5.392848 3.920967 5.500724 2.796533 0.000000 6 N 5.837638 5.213150 6.138050 3.043867 1.348692 7 N 7.582057 5.393520 5.327521 4.326644 2.190159 8 N 2.554929 5.224937 7.419583 2.754122 4.300730 9 N 9.328367 12.607657 13.079623 8.947893 9.990215 10 C 7.128766 5.889252 5.992252 3.938826 2.076760 11 C 6.571144 4.087170 4.971881 3.668133 1.348110 12 C 4.053167 3.015543 5.780521 2.424044 1.438167 13 C 4.016059 2.882121 4.876731 1.400714 2.470769 14 C 2.850399 2.983438 5.903709 2.437704 3.827634 15 C 3.745522 3.809493 5.661101 2.928730 5.016114 16 C 1.739049 4.189954 7.179653 2.931372 4.221009 17 C 1.716551 6.278746 9.534226 4.965530 5.831001 18 C 2.543337 6.297290 8.779854 4.057023 5.236705 19 C 8.188954 11.510475 12.199908 7.931832 9.008609 20 C 3.981806 7.574912 9.461153 4.720314 5.919276 21 C 4.704419 8.651259 10.793777 6.030615 6.884292 22 C 6.078430 9.876200 11.579538 6.911905 7.784575 23 C 6.764018 10.152871 11.168917 6.719947 7.844461 24 C 6.289853 9.255558 9.884185 5.571680 7.008269 25 C 4.972651 7.939287 8.960918 4.441134 5.999266 26 C 5.247131 2.379049 3.625395 2.349968 2.985507 27 C 6.422632 3.629744 2.350001 2.636671 3.581668 28 C 7.600025 4.087298 1.341352 4.023544 4.594074 29 C 7.835752 3.621492 2.352049 4.934772 5.084824 30 C 6.907918 2.348026 3.611055 4.787697 4.681668 31 C 5.575000 1.357956 4.070965 3.677104 3.673855 32 H 7.899313 6.962803 6.646129 4.665195 3.118336 33 H 6.783744 3.493031 4.684202 4.141735 2.136726 34 H 4.131773 4.777603 5.740641 0.974863 3.121142 35 H 2.848750 2.256474 6.239787 3.357783 4.123836 36 H 2.454880 7.189429 10.613473 6.027684 6.750715 37 H 4.430245 8.648984 11.312259 6.527508 7.123094 38 H 6.783424 10.735014 12.616767 7.930404 8.622605 39 H 7.116038 9.707442 9.734033 5.768242 7.353537 40 H 4.905871 7.328146 7.973137 3.604380 5.530463 41 H 6.566028 4.516080 2.597016 2.234536 3.670546 42 H 8.875109 4.510986 2.592019 5.978597 6.048031 43 H 7.342870 2.557705 4.511988 5.757628 5.425789 44 H 4.146596 2.310343 6.075961 3.361124 2.076675 45 H 3.446319 3.824443 6.738907 2.745751 2.037282 46 H 4.228215 4.648487 5.551547 2.575330 5.108312 47 H 3.524038 4.388866 6.639220 3.918398 5.933104 48 H 4.643358 3.487170 4.936389 3.313144 5.221204 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328612 6.299894 0.000000 9 N 8.950119 10.963054 7.600130 0.000000 10 C 1.321009 1.357891 5.594627 9.645268 0.000000 11 C 2.205730 1.317771 5.568976 11.110178 2.082092 12 C 2.418193 3.591941 3.338654 9.942055 3.454960 13 C 3.272313 4.321668 2.944723 9.934342 4.223082 14 C 4.572774 5.829165 2.471328 10.008565 5.664178 15 C 5.680302 6.807313 3.163344 10.317224 6.674013 16 C 4.636039 6.352213 1.302434 8.861710 5.892675 17 C 5.883444 7.934413 2.304470 7.741575 7.202620 18 C 5.085666 7.222034 1.375632 6.838514 6.376214 19 C 8.030097 10.111576 6.474542 1.142307 8.815178 20 C 5.438759 7.670189 2.454111 5.371788 6.630808 21 C 6.311252 8.576126 3.722610 4.812148 7.465971 22 C 7.025971 9.267843 4.866211 3.489652 8.056439 23 C 6.975151 9.139253 5.077247 2.571887 7.890678 24 C 6.189164 8.287407 4.238345 3.493609 7.096316 25 C 5.371884 7.514024 2.857840 4.816105 6.426566 26 C 4.016003 4.260327 4.406545 11.267533 4.595227 27 C 4.357235 4.244900 5.177688 11.435420 4.643571 28 C 5.441134 4.805748 6.533524 12.749810 5.489706 29 C 6.146314 5.339050 7.199777 13.836192 6.209608 30 C 5.909949 5.347113 6.670802 13.706702 6.172926 31 C 4.915308 4.833787 5.335893 12.486744 5.420363 32 H 2.098681 2.148339 6.199355 9.291254 1.081124 33 H 3.233189 2.146558 6.076234 12.072520 3.142764 34 H 3.103730 4.807869 1.935403 8.085787 4.177791 35 H 5.074670 6.119540 3.319241 10.910828 6.123085 36 H 6.742721 8.827667 3.347085 7.698152 8.051390 37 H 6.664163 8.908018 4.061491 5.619656 7.858540 38 H 7.841597 10.072855 5.827948 3.467891 8.843329 39 H 6.478838 8.430413 4.882348 3.475651 7.247456 40 H 5.007271 7.014993 2.507196 5.635560 6.027357 41 H 4.118269 4.243449 4.925943 10.627139 4.388080 42 H 7.088894 6.052815 8.276972 14.837169 7.027360 43 H 6.715010 6.067245 7.428474 14.617608 6.969748 44 H 3.253407 3.987920 4.074238 10.889468 4.125923 45 H 2.493407 4.192316 2.732924 9.132377 3.735534 46 H 5.545545 6.777793 2.968136 9.575389 6.505900 47 H 6.584144 7.818505 3.476831 10.520184 7.647021 48 H 6.031502 6.808041 4.164882 11.265341 6.877507 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304399 1.554896 0.000000 14 C 4.747889 2.550082 1.563661 0.000000 15 C 5.799631 3.915482 2.550961 1.532834 0.000000 16 C 5.398472 2.952425 2.506654 1.501463 2.481882 17 C 7.139888 4.728791 4.785099 3.914219 4.696242 18 C 6.566774 4.325364 4.233812 3.664232 4.351907 19 C 10.171057 8.883379 8.869689 8.897702 9.237490 20 C 7.241477 5.291303 5.235135 4.919437 5.471086 21 C 8.212970 6.310521 6.467968 6.131502 6.771412 22 C 9.070615 7.388385 7.531174 7.326493 7.879025 23 C 9.064740 7.594774 7.571162 7.521790 7.911815 24 C 8.189762 6.770365 6.549410 6.575052 6.837026 25 C 7.235595 5.579504 5.299332 5.214841 5.529555 26 C 3.193639 2.500485 1.520109 2.535429 3.005847 27 C 3.505046 3.549060 2.527364 3.634947 3.696366 28 C 4.156020 4.682148 3.803578 4.789656 4.712318 29 C 4.520875 5.038524 4.344053 5.137994 5.153595 30 C 4.277728 4.361762 3.843301 4.427339 4.681237 31 C 3.628504 3.091628 2.556922 3.118295 3.634360 32 H 3.125427 4.440461 5.149449 6.561022 7.512679 33 H 1.080963 2.858915 3.495174 4.821287 5.814920 34 H 4.215159 2.625071 1.921642 2.517479 3.105563 35 H 4.912272 2.757083 2.171617 1.093878 2.160375 36 H 8.063408 5.684020 5.844442 4.953099 5.701500 37 H 8.459907 6.447721 6.752126 6.297068 7.059289 38 H 9.903290 8.242063 8.490544 8.261610 8.866922 39 H 8.439508 7.244121 6.900959 7.053214 7.171661 40 H 6.699674 5.113591 4.592666 4.584434 4.738248 41 H 3.752492 3.784742 2.716785 3.877889 3.845728 42 H 5.346201 6.082840 5.428260 6.192950 6.127410 43 H 4.970953 5.045132 4.692788 5.099394 5.394503 44 H 2.759463 1.091477 2.191813 2.837818 4.246152 45 H 3.315838 1.091665 2.183756 2.738536 4.175287 46 H 5.931339 4.199237 2.760660 2.162460 1.092017 47 H 6.775590 4.719231 3.508388 2.175911 1.093365 48 H 5.770919 4.236027 2.811584 2.171046 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227125 1.371373 0.000000 19 C 7.728621 6.613008 5.696228 0.000000 20 C 3.589440 2.535852 1.466877 4.229493 0.000000 21 C 4.716642 3.035294 2.501082 3.718272 1.402041 22 C 5.971161 4.412269 3.772023 2.451974 2.423564 23 C 6.315831 5.208279 4.266667 1.429583 2.799915 24 C 5.529538 4.940261 3.758715 2.453707 2.423163 25 C 4.145844 3.758088 2.480768 3.720570 1.401790 26 C 3.850945 6.218214 5.724558 10.231911 6.719671 27 C 4.874090 7.224536 6.535305 10.465468 7.335743 28 C 6.135479 8.524730 7.894765 11.801595 8.721277 29 C 6.577660 8.974749 8.533193 12.848523 9.512163 30 C 5.862119 8.191563 7.934873 12.667636 9.052218 31 C 4.509258 6.818675 6.572912 11.426082 7.716746 32 H 6.666061 7.780516 6.865156 8.555637 6.899874 33 H 5.689371 7.583442 7.137574 11.105865 7.960826 34 H 2.466913 4.186178 3.162077 7.043189 3.747592 35 H 2.120463 4.265961 4.329906 9.786606 5.693245 36 H 3.493619 1.080801 2.212821 6.609129 2.938494 37 H 4.822703 2.750488 2.726345 4.586680 2.160800 38 H 6.864034 5.083245 4.650520 2.668524 3.409669 39 H 6.173678 5.880369 4.631001 2.672021 3.408937 40 H 3.759137 4.020250 2.676314 4.598481 2.149762 41 H 4.895927 7.126595 6.261019 9.699890 6.873243 42 H 7.646472 10.046781 9.613974 13.865952 10.585830 43 H 6.503828 8.747426 8.633244 13.560625 9.826194 44 H 3.391089 5.110428 4.976077 9.816403 6.080238 45 H 2.538437 3.851236 3.471635 8.058595 4.408930 46 H 2.756619 4.809293 4.181236 8.532165 5.063638 47 H 2.706577 4.537536 4.425030 9.432528 5.599212 48 H 3.435127 5.729340 5.403197 10.202311 6.511174 21 22 23 24 25 21 C 0.000000 22 C 1.385678 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789155 2.426589 1.401385 0.000000 25 C 2.415671 2.790499 2.412788 1.386545 0.000000 26 C 7.976864 9.013247 8.974488 7.878100 6.674853 27 C 8.648421 9.548044 9.309318 8.102713 7.029387 28 C 10.034832 10.933392 10.671156 9.444946 8.397463 29 C 10.789413 11.789046 11.654678 10.483123 9.352598 30 C 10.266397 11.368358 11.397144 10.317946 9.095829 31 C 8.908319 10.036068 10.125601 9.096216 7.840165 32 H 7.636027 8.050386 7.778559 7.045662 6.577110 33 H 8.968040 9.908826 9.951489 9.050759 8.016545 34 H 5.061171 5.945679 5.793784 4.687552 3.508121 35 H 6.794902 8.062257 8.387399 7.527265 6.153524 36 H 2.941121 4.260741 5.276553 5.282241 4.283292 37 H 1.085930 2.136984 3.392452 3.874759 3.403110 38 H 2.151522 1.085299 2.155803 3.407496 3.875724 39 H 3.874441 3.407819 2.155226 1.085321 2.151482 40 H 3.396131 3.875230 3.398735 2.147575 1.084777 41 H 8.202411 8.985888 8.615232 7.357808 6.387843 42 H 11.868608 12.856107 12.693079 11.502270 10.394751 43 H 10.993921 12.148725 12.261264 11.227965 9.972490 44 H 7.022009 8.176082 8.500772 7.741085 6.514216 45 H 5.322715 6.427484 6.748419 6.052537 4.867347 46 H 6.428917 7.406920 7.269666 6.099463 4.872502 47 H 6.816199 7.962735 8.092782 7.105223 5.794724 48 H 7.825770 8.918569 8.900684 7.774587 6.497795 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571942 5.487431 6.306322 7.116228 7.182235 33 H 2.989303 3.376958 3.751039 3.807169 3.456288 34 H 3.193783 3.607885 4.995340 5.875795 5.633257 35 H 2.757299 4.045222 5.007549 5.056771 4.096082 36 H 7.272259 8.299790 9.595333 10.015183 9.187384 37 H 8.270703 9.083471 10.455585 11.094900 10.447181 38 H 9.986906 10.564545 11.950231 12.776597 12.311745 39 H 8.111538 8.151264 9.439551 10.571165 10.547885 40 H 5.867680 6.110903 7.457789 8.460293 8.292174 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166723 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937654 4.861639 4.910544 3.989976 45 H 3.451622 4.469070 5.685093 6.099248 5.399201 46 H 3.329323 3.690760 4.799119 5.505123 5.269625 47 H 4.014954 4.757347 5.694877 6.019867 5.451311 48 H 2.667979 3.212453 3.980591 4.301713 3.905982 31 32 33 34 35 31 C 0.000000 32 H 6.463205 0.000000 33 H 3.022493 4.157389 0.000000 34 H 4.431275 4.800585 4.800473 0.000000 35 H 2.815076 7.094899 4.787321 3.515900 0.000000 36 H 7.816721 8.575825 8.517884 5.223322 5.213513 37 H 9.066785 8.097147 9.155748 5.586592 6.807288 38 H 10.965608 8.790834 10.749677 6.965934 8.935868 39 H 9.403153 7.107275 9.317612 4.984103 8.067012 40 H 7.093448 6.253694 7.431315 2.742821 5.604591 41 H 3.370408 5.086243 3.914411 3.164238 4.529039 42 H 3.392302 7.889427 4.569356 6.930108 6.067410 43 H 2.136292 7.998680 4.032689 6.554405 4.565048 44 H 2.767160 5.160391 2.733528 3.624468 2.602157 45 H 4.082679 4.580698 3.813249 2.537490 3.037221 46 H 4.264759 7.234257 6.100275 2.667485 3.062577 47 H 4.444948 8.479192 6.765117 3.926247 2.525904 48 H 3.092713 7.761519 5.618069 3.760720 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.331100 0.000000 38 H 4.731204 2.467720 0.000000 39 H 6.296125 4.959985 4.299969 0.000000 40 H 4.746626 4.296854 4.960476 2.483259 0.000000 41 H 8.201761 8.749259 10.023356 7.304418 5.427884 42 H 11.083634 12.179469 13.847755 11.548921 9.483211 43 H 9.694000 11.090556 13.060846 11.510454 9.209679 44 H 5.999571 7.018879 8.976721 8.268404 6.087564 45 H 4.752352 5.403344 7.238046 6.644130 4.580295 46 H 5.825298 6.874978 8.440174 6.318720 3.973516 47 H 5.436929 7.020038 8.906512 7.509636 5.107791 48 H 6.734070 8.116878 9.917027 8.030779 5.641862 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423716 5.905348 4.471902 0.000000 45 H 4.544732 7.154064 6.047145 1.775764 0.000000 46 H 3.528947 6.471873 6.104954 4.763979 4.384931 47 H 4.924644 6.946463 6.033010 4.946464 4.832039 48 H 3.565924 5.209375 4.607683 4.432790 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344426 0.0740722 0.0661374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9289647313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8746178225 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002825 0.000005365 -0.000028687 2 9 0.000002148 0.000000827 -0.000004368 3 9 0.000007247 -0.000000201 -0.000003859 4 8 0.000001683 0.000003900 -0.000013011 5 7 0.000004009 0.000003543 0.000002262 6 7 -0.000000982 0.000002858 -0.000004545 7 7 0.000005682 0.000003991 0.000001114 8 7 -0.000005754 0.000011645 0.000003876 9 7 0.035484124 -0.020811748 0.031760809 10 6 -0.000003266 0.000001144 -0.000000934 11 6 -0.000004150 -0.000003267 0.000004326 12 6 -0.000005758 -0.000004348 0.000002102 13 6 -0.000001546 -0.000010315 0.000001580 14 6 0.000001264 -0.000006328 -0.000000586 15 6 -0.000001656 0.000004217 -0.000003558 16 6 -0.000023591 0.000007869 -0.000000294 17 6 0.000028584 -0.000006868 -0.000005155 18 6 -0.000042194 0.000007454 -0.000007295 19 6 -0.034527737 0.020254672 -0.030906364 20 6 0.000093225 -0.000048618 0.000083900 21 6 -0.000079371 0.000051949 -0.000152799 22 6 0.000460952 -0.000214095 -0.000206632 23 6 -0.001132747 0.000663796 -0.001017710 24 6 -0.000087256 -0.000008437 0.000546427 25 6 -0.000144400 0.000077990 -0.000052154 26 6 0.000004308 0.000002419 0.000003312 27 6 -0.000000809 0.000001269 -0.000001276 28 6 -0.000005953 0.000002360 0.000004218 29 6 0.000002150 -0.000000146 -0.000000497 30 6 -0.000000417 0.000000333 0.000000133 31 6 -0.000001820 -0.000000045 0.000001215 32 1 -0.000001039 0.000001228 0.000001188 33 1 -0.000001005 0.000000141 0.000000881 34 1 -0.000005102 -0.000004439 0.000015005 35 1 0.000002862 0.000002123 0.000001394 36 1 0.000003227 -0.000001518 -0.000003854 37 1 -0.000013726 0.000006591 -0.000014401 38 1 -0.000011214 0.000002288 0.000018187 39 1 0.000014699 -0.000004081 -0.000013666 40 1 -0.000014746 0.000006649 -0.000006582 41 1 0.000000032 0.000000689 0.000001841 42 1 0.000000890 0.000000643 0.000000009 43 1 0.000000218 -0.000000139 -0.000000363 44 1 0.000000011 -0.000000500 -0.000001070 45 1 -0.000002147 -0.000001503 -0.000001537 46 1 0.000000848 -0.000000430 0.000000895 47 1 0.000001174 0.000000661 0.000000313 48 1 0.000001870 -0.000001591 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035484124 RMS 0.006045013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971274 RMS 0.003224555 Search for a local minimum. Step number 208 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61870 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86057 -0.00001 0.00000 -0.00001 -0.00001 1.86057 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91486 -0.00001 0.00000 -0.00001 -0.00001 1.91485 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91642 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15488 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92691 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99051 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20940 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11742 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10442 0.00000 0.00000 0.00000 0.00000 -3.10442 D5 1.19031 -0.00000 0.00000 -0.00000 -0.00000 1.19031 D6 -0.92776 0.00000 0.00000 0.00000 0.00000 -0.92776 D7 -3.03125 -0.00000 0.00000 -0.00000 -0.00000 -3.03125 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 -0.00000 0.00000 -0.00000 -0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58766 0.00000 0.00000 0.00000 0.00000 -1.58766 D15 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 D16 0.50308 0.00000 0.00000 0.00000 0.00000 0.50308 D17 1.42467 0.00000 0.00000 0.00000 0.00000 1.42467 D18 -0.71551 0.00000 0.00000 0.00000 0.00000 -0.71551 D19 -2.76777 0.00000 0.00000 0.00000 0.00000 -2.76777 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88151 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11874 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99813 -0.00000 0.00000 -0.00000 -0.00000 0.99812 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09737 D56 -1.08687 -0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99885 -0.00000 0.00000 -0.00000 -0.00000 0.99885 D63 2.33657 0.00001 0.00000 0.00001 0.00001 2.33658 D64 -0.80259 0.00001 0.00000 0.00001 0.00001 -0.80258 D65 -1.81490 0.00000 0.00000 0.00000 0.00000 -1.81490 D66 1.32912 0.00000 0.00000 0.00000 0.00000 1.32913 D67 0.27402 0.00001 0.00000 0.00001 0.00001 0.27402 D68 -2.86514 0.00001 0.00000 0.00001 0.00001 -2.86514 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84710 0.00000 0.00000 0.00000 0.00000 2.84710 D74 -0.29395 0.00000 0.00000 0.00000 0.00000 -0.29395 D75 -0.30927 0.00000 0.00000 0.00000 0.00000 -0.30927 D76 2.83286 0.00000 0.00000 0.00000 0.00000 2.83287 D77 3.12852 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03703 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13191 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02885 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01478 -0.00000 0.00000 -0.00000 -0.00000 0.01478 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.968317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998252 7.962250 6.676418 2 9 0 -2.063631 10.764476 2.812249 3 9 0 2.428581 9.543556 0.019478 4 8 0 1.047129 8.399561 4.456257 5 7 0 1.088617 11.116521 5.117340 6 7 0 2.051325 10.815110 6.012499 7 7 0 2.795197 12.356700 4.528821 8 7 0 -0.522780 7.365119 6.468795 9 7 0 3.816661 4.331837 11.958780 10 6 0 3.048381 11.586867 5.618370 11 6 0 1.553325 12.026007 4.237408 12 6 0 -0.156414 10.396640 5.118937 13 6 0 -0.093856 9.162086 4.175716 14 6 0 -1.386179 8.299203 4.349953 15 6 0 -1.354107 7.073063 3.430642 16 6 0 -1.511847 7.858354 5.779725 17 6 0 -2.203294 7.295837 8.044092 18 6 0 -0.885474 7.047494 7.757181 19 6 0 3.018806 4.799980 11.244437 20 6 0 0.115795 6.480847 8.667232 21 6 0 -0.086370 6.464968 10.054456 22 6 0 0.860318 5.912857 10.902554 23 6 0 2.039275 5.370242 10.372048 24 6 0 2.256598 5.391937 8.987990 25 6 0 1.301350 5.943112 8.147503 26 6 0 0.035722 9.647546 2.741047 27 6 0 1.180500 9.352625 2.001488 28 6 0 1.317693 9.841454 0.709711 29 6 0 0.344570 10.630155 0.110820 30 6 0 -0.802645 10.932028 0.838661 31 6 0 -0.936616 10.440057 2.127684 32 1 0 3.993683 11.599149 6.142853 33 1 0 0.957506 12.408751 3.420713 34 1 0 0.910653 8.008320 5.338685 35 1 0 -2.250731 8.921056 4.100119 36 1 0 -2.741644 7.100344 8.960656 37 1 0 -0.982539 6.908306 10.478230 38 1 0 0.702744 5.905587 11.976338 39 1 0 3.172560 4.974323 8.582336 40 1 0 1.461602 5.957476 7.074722 41 1 0 1.963241 8.752680 2.448981 42 1 0 0.489084 10.996834 -0.899708 43 1 0 -1.595768 11.543815 0.421524 44 1 0 -0.966471 11.065650 4.823041 45 1 0 -0.324905 10.071838 6.147453 46 1 0 -0.460850 6.479590 3.636509 47 1 0 -2.237480 6.447942 3.586605 48 1 0 -1.328420 7.382862 2.382610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863928 0.000000 3 F 8.733035 5.428644 0.000000 4 O 4.635242 4.239389 4.785618 0.000000 5 N 5.392833 3.920975 5.500719 2.796538 0.000000 6 N 5.837622 5.213159 6.138034 3.043876 1.348690 7 N 7.582045 5.393515 5.327509 4.326657 2.190163 8 N 2.554923 5.224957 7.419556 2.754087 4.300703 9 N 9.355548 12.633911 13.100981 8.972431 10.013963 10 C 7.128750 5.889254 5.992234 3.938837 2.076760 11 C 6.571130 4.087164 4.971877 3.668139 1.348110 12 C 4.053152 3.015558 5.780522 2.424043 1.438171 13 C 4.016047 2.882136 4.876733 1.400713 2.470771 14 C 2.850396 2.983462 5.903713 2.437696 3.827634 15 C 3.745521 3.809509 5.661105 2.928723 5.016114 16 C 1.739038 4.189980 7.179647 2.931353 4.220998 17 C 1.716565 6.278785 9.534198 4.965483 5.830968 18 C 2.543355 6.297330 8.779825 4.056987 5.236676 19 C 8.189734 11.511220 12.200393 7.932458 9.009198 20 C 3.981857 7.574973 9.461121 4.720292 5.919256 21 C 4.704471 8.651294 10.793677 6.030531 6.884232 22 C 6.078552 9.876270 11.579411 6.911825 7.784532 23 C 6.764087 10.152939 11.168877 6.719949 7.844453 24 C 6.289938 9.255719 9.884317 5.571824 7.008350 25 C 4.972683 7.939369 8.960950 4.441178 5.999275 26 C 5.247129 2.379052 3.625400 2.349969 2.985505 27 C 6.422623 3.629743 2.350005 2.636667 3.581662 28 C 7.600026 4.087296 1.341356 4.023540 4.594068 29 C 7.835768 3.621490 2.352051 4.934771 5.084820 30 C 6.907943 2.348022 3.611057 4.787698 4.681667 31 C 5.575021 1.357954 4.070970 3.677108 3.673855 32 H 7.899296 6.962805 6.646106 4.665206 3.118336 33 H 6.783731 3.493013 4.684207 4.141737 2.136724 34 H 4.131729 4.777618 5.740646 0.974871 3.121150 35 H 2.848757 2.256505 6.239799 3.357778 4.123839 36 H 2.454887 7.189469 10.613443 6.027634 6.750678 37 H 4.430312 8.649050 11.312196 6.527446 7.123055 38 H 6.783538 10.735091 12.616649 7.930330 8.622563 39 H 7.116119 9.707598 9.734163 5.768382 7.353612 40 H 4.905921 7.328246 7.973173 3.604431 5.530479 41 H 6.566004 4.516081 2.597020 2.234527 3.670538 42 H 8.875128 4.510982 2.592020 5.978595 6.048026 43 H 7.342906 2.557700 4.511990 5.757631 5.425789 44 H 4.146592 2.310357 6.075966 3.361124 2.076677 45 H 3.446295 3.824461 6.738905 2.745749 2.037288 46 H 4.228207 4.648501 5.551542 2.575321 5.108311 47 H 3.524039 4.388885 6.639227 3.918388 5.933101 48 H 4.643363 3.487182 4.936400 3.313144 5.221209 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328587 6.299869 0.000000 9 N 8.972597 10.983902 7.627023 0.000000 10 C 1.321009 1.357890 5.594602 9.665738 0.000000 11 C 2.205726 1.317773 5.568948 11.132948 2.082090 12 C 2.418199 3.591947 3.338631 9.967477 3.454966 13 C 3.272318 4.321674 2.944703 9.959896 4.223087 14 C 4.572777 5.829167 2.471328 10.035127 5.664181 15 C 5.680306 6.807315 3.163349 10.343128 6.674015 16 C 4.636031 6.352205 1.302440 8.888758 5.892667 17 C 5.883404 7.934380 2.304450 7.768522 7.202580 18 C 5.085631 7.222002 1.375635 6.865734 6.376177 19 C 8.030629 10.112049 6.475302 1.168766 8.815630 20 C 5.438725 7.670156 2.454148 5.398975 6.630766 21 C 6.311172 8.576047 3.722592 4.838424 7.465880 22 C 7.025896 9.267758 4.866235 3.514997 8.056339 23 C 6.975128 9.139219 5.077307 2.599058 7.890638 24 C 6.189224 8.287473 4.238483 3.518977 7.096366 25 C 5.371878 7.514023 2.857904 4.842399 6.426554 26 C 4.016000 4.260323 4.406529 11.292424 4.595222 27 C 4.357225 4.244894 5.177661 11.458854 4.643561 28 C 5.441120 4.805734 6.533501 12.772716 5.489689 29 C 6.146303 5.339032 7.199764 13.859956 6.209590 30 C 5.909942 5.347096 6.670800 13.731626 6.172912 31 C 4.915307 4.833777 5.335892 12.512171 5.420357 32 H 2.098681 2.148337 6.199330 9.309681 1.081124 33 H 3.233185 2.146560 6.076205 12.095862 3.142761 34 H 3.103745 4.807889 1.935352 8.110923 4.177811 35 H 5.074675 6.119544 3.319244 10.937674 6.123089 36 H 6.742675 8.827630 3.347063 7.724296 8.051345 37 H 6.664099 8.907960 4.061481 5.644692 7.858466 38 H 7.841522 10.072772 5.827965 3.489050 8.843229 39 H 6.478890 8.430473 4.882468 3.496860 7.247499 40 H 5.007264 7.014995 2.507265 5.660656 6.027343 41 H 4.118257 4.243447 4.925904 10.649661 4.388072 42 H 7.088880 6.052794 8.276959 14.860540 7.027338 43 H 6.715005 6.067226 7.428478 14.642926 6.969734 44 H 3.253410 3.987922 4.074223 10.915189 4.125925 45 H 2.493419 4.192327 2.732900 9.158149 3.735546 46 H 5.545547 6.777794 2.968137 9.600527 6.505902 47 H 6.584145 7.818505 3.476842 10.546271 7.647022 48 H 6.031509 6.808047 4.164887 11.290865 6.877514 11 12 13 14 15 11 C 0.000000 12 C 2.520941 0.000000 13 C 3.304399 1.554896 0.000000 14 C 4.747886 2.550078 1.563658 0.000000 15 C 5.799628 3.915478 2.550958 1.532834 0.000000 16 C 5.398459 2.952412 2.506643 1.501463 2.481886 17 C 7.139856 4.728766 4.785075 3.914216 4.696240 18 C 6.566745 4.325348 4.233798 3.664244 4.351920 19 C 10.171606 8.884052 8.870370 8.898448 9.238218 20 C 7.241453 5.291307 5.235142 4.919476 5.471125 21 C 8.212905 6.310491 6.467927 6.131499 6.771399 22 C 9.070559 7.388387 7.531154 7.326525 7.879037 23 C 9.064722 7.594795 7.571186 7.521847 7.911875 24 C 8.189842 6.770469 6.549553 6.575212 6.837214 25 C 7.235603 5.579533 5.299385 5.214917 5.529649 26 C 3.193633 2.500484 1.520111 2.535431 3.005849 27 C 3.505040 3.549056 2.527362 3.634945 3.696365 28 C 4.156013 4.682147 3.803578 4.789659 4.712322 29 C 4.520865 5.038527 4.344056 5.138004 5.153603 30 C 4.277717 4.361768 3.843308 4.427353 4.681248 31 C 3.628495 3.091633 2.556930 3.118308 3.634370 32 H 3.125425 4.440466 5.149454 6.561026 7.512683 33 H 1.080963 2.858912 3.495171 4.821279 5.814913 34 H 4.215169 2.625070 1.921643 2.517467 3.105555 35 H 4.912272 2.757082 2.171616 1.093877 2.160372 36 H 8.063373 5.683993 5.844417 4.953093 5.701496 37 H 8.459866 6.447711 6.752108 6.297086 7.059299 38 H 9.903236 8.242066 8.490528 8.261643 8.866936 39 H 8.439584 7.244219 6.901096 7.053367 7.171846 40 H 6.699689 5.113633 4.592735 4.584529 4.738362 41 H 3.752489 3.784734 2.716777 3.877880 3.845721 42 H 5.346191 6.082844 5.428264 6.192961 6.127419 43 H 4.970942 5.045140 4.692795 5.099411 5.394517 44 H 2.759461 1.091477 2.191812 2.837816 4.246150 45 H 3.315841 1.091664 2.183753 2.738530 4.175281 46 H 5.931335 4.199232 2.760655 2.162459 1.092017 47 H 6.775585 4.719225 3.508383 2.175908 1.093365 48 H 5.770921 4.236029 2.811587 2.171049 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227143 1.371365 0.000000 19 C 7.729395 6.613762 5.696989 0.000000 20 C 3.589490 2.535881 1.466910 4.230221 0.000000 21 C 4.716654 3.035338 2.501075 3.718919 1.401967 22 C 5.971221 4.412387 3.772076 2.452438 2.423548 23 C 6.315900 5.208330 4.266716 1.430295 2.799931 24 C 5.529679 4.940285 3.758773 2.454166 2.423148 25 C 4.145913 3.758070 2.480768 3.721211 1.401719 26 C 3.850941 6.218200 5.724550 10.232562 6.719677 27 C 4.874080 7.224507 6.535280 10.466044 7.335725 28 C 6.135474 8.524709 7.894745 11.802149 8.721261 29 C 6.577663 8.974748 8.533189 12.849122 9.512166 30 C 5.862129 8.191577 7.934884 12.668295 9.052242 31 C 4.509267 6.818686 6.572925 11.426768 7.716775 32 H 6.666054 7.780471 6.865114 8.556007 6.899820 33 H 5.689355 7.583415 7.137549 11.106440 7.960809 34 H 2.466883 4.186111 3.162022 7.043839 3.747559 35 H 2.120463 4.265971 4.329926 9.787368 5.693294 36 H 3.493608 1.080799 2.212806 6.609851 2.938509 37 H 4.822727 2.750536 2.726335 4.587252 2.160734 38 H 6.864089 5.083347 4.650557 2.668743 3.409635 39 H 6.173809 5.880386 4.631043 2.672232 3.408904 40 H 3.759222 4.020243 2.676314 4.599044 2.149698 41 H 4.895907 7.126547 6.260976 9.700418 6.873204 42 H 7.646477 10.046782 9.613970 13.866534 10.585831 43 H 6.503844 8.747454 8.633266 13.561307 9.826230 44 H 3.391081 5.110419 4.976074 9.817097 6.080257 45 H 2.538418 3.851203 3.471616 8.059289 4.408937 46 H 2.756621 4.809278 4.181238 8.532858 5.063664 47 H 2.706581 4.537542 4.425052 9.433277 5.599264 48 H 3.435132 5.729342 5.403211 10.203021 6.511211 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788950 2.426213 1.401183 0.000000 25 C 2.415485 2.790292 2.412740 1.386619 0.000000 26 C 7.976820 9.013215 8.974504 7.878248 6.674908 27 C 8.648342 9.547958 9.309305 8.102855 7.029430 28 C 10.034755 10.933303 10.671138 9.445087 8.397505 29 C 10.789365 11.788995 11.654678 10.483269 9.352651 30 C 10.266380 11.368353 11.397168 10.318098 9.095891 31 C 8.908309 10.036077 10.125636 9.096369 7.840231 32 H 7.635921 8.050257 7.778501 7.045690 6.577084 33 H 8.967986 9.908785 9.951477 9.050850 8.016561 34 H 5.061076 5.945598 5.793789 4.687692 3.508160 35 H 6.794921 8.062320 8.387462 7.527415 6.153596 36 H 2.941187 4.260895 5.276597 5.282218 4.283247 37 H 1.085934 2.137075 3.392386 3.874558 3.402945 38 H 2.151567 1.085309 2.155611 3.407128 3.875528 39 H 3.874246 3.407451 2.155030 1.085331 2.151525 40 H 3.395965 3.875026 3.398663 2.147661 1.084779 41 H 8.202303 8.985762 8.615199 7.357940 6.387873 42 H 11.868557 12.856049 12.693073 11.502415 10.394801 43 H 10.993923 12.148746 12.261300 11.228119 9.972558 44 H 7.022005 8.176118 8.500804 7.741188 6.514250 45 H 5.322695 6.427508 6.748449 6.052626 4.867369 46 H 6.428879 7.406893 7.269715 6.099661 4.872598 47 H 6.816206 7.962774 8.092855 7.105409 5.794821 48 H 7.825755 8.918572 8.900738 7.774779 6.497889 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571938 5.487420 6.306302 7.116207 7.182219 33 H 2.989295 3.376956 3.751037 3.807162 3.456275 34 H 3.193788 3.607889 4.995344 5.875801 5.633265 35 H 2.757305 4.045225 5.007559 5.056789 4.096104 36 H 7.272244 8.299759 9.595311 10.015182 9.187400 37 H 8.270688 9.083424 10.455544 11.094889 10.447200 38 H 9.986880 10.564467 11.950151 12.776555 12.311749 39 H 8.111683 8.151404 9.439688 10.571308 10.548033 40 H 5.867749 6.110954 7.457839 8.460356 8.292251 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711109 3.937652 4.861641 4.910551 3.989985 45 H 3.451620 4.469065 5.685090 6.099250 5.399207 46 H 3.329321 3.690753 4.799115 5.505123 5.269629 47 H 4.014956 4.757348 5.694883 6.019881 5.451327 48 H 2.667987 3.212460 3.980601 4.301725 3.905995 31 32 33 34 35 31 C 0.000000 32 H 6.463198 0.000000 33 H 3.022479 4.157387 0.000000 34 H 4.431283 4.800606 4.800479 0.000000 35 H 2.815096 7.094903 4.787316 3.515889 0.000000 36 H 7.816733 8.575774 8.517855 5.223252 5.213521 37 H 9.066807 8.097055 9.155720 5.586513 6.807332 38 H 10.965624 8.790704 10.749640 6.965856 8.935933 39 H 9.403303 7.107294 9.317699 4.984238 8.067158 40 H 7.093530 6.253661 7.431341 2.742869 5.604684 41 H 3.370407 5.086234 3.914412 3.164238 4.529036 42 H 3.392303 7.889402 4.569350 6.930114 6.067430 43 H 2.136292 7.998664 4.032674 6.554414 4.565074 44 H 2.767166 5.160393 2.733521 3.624465 2.602158 45 H 4.082685 4.580710 3.813247 2.537482 3.037216 46 H 4.264764 7.234260 6.100267 2.667478 3.062575 47 H 4.444961 8.479194 6.765108 3.926232 2.525898 48 H 3.092724 7.761526 5.618067 3.760721 2.483251 36 37 38 39 40 36 H 0.000000 37 H 2.331171 0.000000 38 H 4.731342 2.467783 0.000000 39 H 6.296102 4.959794 4.299592 0.000000 40 H 4.746596 4.296716 4.960282 2.483317 0.000000 41 H 8.201711 8.749181 10.023239 7.304551 5.427917 42 H 11.083637 12.179458 13.847708 11.549062 9.483272 43 H 9.694031 11.090596 13.060877 11.510604 9.209763 44 H 5.999562 7.018898 8.976758 8.268502 6.087614 45 H 4.752316 5.403336 7.238067 6.644213 4.580328 46 H 5.825280 6.874961 8.440152 6.318915 3.973629 47 H 5.436932 7.020064 8.906553 7.509821 5.107908 48 H 6.734071 8.116890 9.917036 8.030970 5.641974 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423710 5.905356 4.471914 0.000000 45 H 4.544721 7.154067 6.047154 1.775764 0.000000 46 H 3.528934 6.471873 6.104961 4.763975 4.384925 47 H 4.924637 6.946478 6.033030 4.946459 4.832029 48 H 3.565927 5.209388 4.607696 4.432792 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342959 0.0740181 0.0660846 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0426916681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9883257078 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001590 -0.000010395 0.000004420 2 9 -0.000000711 -0.000001060 0.000000595 3 9 -0.000000621 0.000001466 0.000001869 4 8 -0.000002893 -0.000006419 0.000001190 5 7 -0.000003050 0.000001037 0.000001248 6 7 0.000000168 -0.000001924 0.000000356 7 7 -0.000002837 -0.000000098 0.000000807 8 7 0.000002075 -0.000001164 -0.000000504 9 7 -0.009857416 0.005782944 -0.008823326 10 6 -0.000000391 0.000000671 0.000001395 11 6 -0.000000411 0.000002331 0.000000122 12 6 0.000000508 -0.000000464 0.000000250 13 6 0.000003068 -0.000000924 -0.000000770 14 6 -0.000000307 -0.000002763 -0.000003170 15 6 -0.000003509 -0.000001420 -0.000000402 16 6 0.000008263 -0.000000603 0.000000226 17 6 -0.000006772 0.000005452 0.000001961 18 6 0.000011130 -0.000005480 0.000000586 19 6 0.009590989 -0.005626699 0.008587210 20 6 -0.000025725 0.000014601 -0.000023338 21 6 0.000018948 -0.000020279 0.000041457 22 6 -0.000128618 0.000059789 0.000057380 23 6 0.000314344 -0.000184446 0.000283003 24 6 0.000024298 0.000002602 -0.000151476 25 6 0.000043061 -0.000015613 0.000015130 26 6 0.000001063 0.000001902 0.000000082 27 6 0.000000500 -0.000000686 0.000000314 28 6 0.000002743 0.000000341 -0.000000664 29 6 0.000000242 0.000000454 0.000000297 30 6 0.000000639 -0.000000136 -0.000000190 31 6 0.000000805 -0.000000256 -0.000000604 32 1 -0.000001274 0.000001199 0.000001271 33 1 -0.000000846 0.000000784 0.000000649 34 1 0.000003967 0.000006295 -0.000001589 35 1 0.000002323 0.000003547 0.000001540 36 1 -0.000001419 -0.000000128 0.000000128 37 1 0.000002383 -0.000003935 0.000003518 38 1 0.000001887 -0.000001376 -0.000005221 39 1 -0.000003573 0.000002182 0.000004363 40 1 0.000004386 -0.000002364 0.000001946 41 1 0.000001053 0.000001075 0.000000173 42 1 0.000000881 0.000000586 0.000000324 43 1 0.000000400 -0.000000194 -0.000000212 44 1 -0.000000704 -0.000000888 -0.000001484 45 1 -0.000000957 0.000001488 0.000000685 46 1 0.000001005 -0.000000291 -0.000000321 47 1 0.000000903 -0.000000785 -0.000001602 48 1 0.000001592 0.000000045 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857416 RMS 0.001679360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438097 RMS 0.000895812 Search for a local minimum. Step number 209 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313820 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83735 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61870 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86057 0.00000 0.00000 0.00000 0.00000 1.86057 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89905 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15488 0.00000 0.00000 0.00001 0.00001 2.15489 A42 1.92691 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99051 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20940 -0.00000 0.00000 -0.00001 -0.00001 2.20939 A48 2.11742 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08011 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14020 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10442 -0.00000 0.00000 -0.00000 -0.00000 -3.10442 D5 1.19031 -0.00000 0.00000 -0.00001 -0.00001 1.19030 D6 -0.92776 -0.00000 0.00000 -0.00001 -0.00001 -0.92777 D7 -3.03125 -0.00000 0.00000 -0.00001 -0.00001 -3.03126 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 0.00000 0.00000 0.00000 0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58766 0.00000 0.00000 0.00001 0.00001 -1.58766 D15 2.55535 0.00000 0.00000 0.00001 0.00001 2.55535 D16 0.50308 0.00000 0.00000 0.00001 0.00001 0.50309 D17 1.42467 0.00000 0.00000 0.00000 0.00000 1.42467 D18 -0.71551 0.00000 0.00000 0.00000 0.00000 -0.71550 D19 -2.76777 0.00000 0.00000 0.00000 0.00000 -2.76777 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13225 0.00000 0.00000 0.00000 0.00000 3.13226 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16126 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99812 0.00000 0.00000 0.00000 0.00000 0.99813 D55 3.09737 0.00000 0.00000 0.00001 0.00001 3.09737 D56 -1.08687 0.00000 0.00000 0.00001 0.00001 -1.08686 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10010 D62 0.99885 0.00000 0.00000 0.00000 0.00000 0.99885 D63 2.33658 0.00001 0.00000 0.00002 0.00002 2.33660 D64 -0.80258 0.00000 0.00000 0.00001 0.00001 -0.80257 D65 -1.81490 0.00001 0.00000 0.00002 0.00002 -1.81488 D66 1.32913 0.00000 0.00000 0.00002 0.00002 1.32914 D67 0.27402 0.00001 0.00000 0.00002 0.00002 0.27404 D68 -2.86514 0.00000 0.00000 0.00001 0.00001 -2.86513 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84710 0.00001 0.00000 0.00002 0.00002 2.84713 D74 -0.29395 0.00001 0.00000 0.00002 0.00002 -0.29393 D75 -0.30927 0.00001 0.00000 0.00002 0.00002 -0.30924 D76 2.83287 0.00001 0.00000 0.00002 0.00002 2.83289 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03703 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11081 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02885 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01478 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033033 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997708 7.961771 6.677026 2 9 0 -2.063552 10.764095 2.812852 3 9 0 2.428471 9.543490 0.019646 4 8 0 1.047506 8.399377 4.456550 5 7 0 1.088878 11.116331 5.117648 6 7 0 2.051682 10.814964 6.012722 7 7 0 2.795332 12.356614 4.528996 8 7 0 -0.522202 7.364819 6.469230 9 7 0 3.799180 4.342670 11.942277 10 6 0 3.048658 11.586783 5.618515 11 6 0 1.553455 12.025856 4.237686 12 6 0 -0.156106 10.396376 5.119350 13 6 0 -0.093554 9.161832 4.176115 14 6 0 -1.385813 8.298867 4.350456 15 6 0 -1.353745 7.072735 3.431133 16 6 0 -1.511342 7.857991 5.780234 17 6 0 -2.202634 7.295405 8.044638 18 6 0 -0.884809 7.047159 7.757629 19 6 0 3.019321 4.800174 11.244154 20 6 0 0.116534 6.480583 8.667593 21 6 0 -0.085618 6.464672 10.054893 22 6 0 0.861054 5.912668 10.902952 23 6 0 2.040186 5.370096 10.372265 24 6 0 2.257490 5.391839 8.988001 25 6 0 1.302147 5.942949 8.147702 26 6 0 0.035866 9.647306 2.741437 27 6 0 1.180593 9.352463 2.001769 28 6 0 1.317632 9.841311 0.709983 29 6 0 0.344400 10.629953 0.111190 30 6 0 -0.802765 10.931746 0.839141 31 6 0 -0.936581 10.439757 2.128173 32 1 0 3.994005 11.599114 6.142915 33 1 0 0.957544 12.408575 3.421047 34 1 0 0.911143 8.008132 5.338984 35 1 0 -2.250421 8.920673 4.100700 36 1 0 -2.740916 7.099866 8.961234 37 1 0 -0.981811 6.907929 10.478690 38 1 0 0.703525 5.905360 11.976732 39 1 0 3.173451 4.974320 8.582272 40 1 0 1.462302 5.957376 7.074910 41 1 0 1.963417 8.752566 2.449184 42 1 0 0.488795 10.996649 -0.899348 43 1 0 -1.595967 11.543485 0.422084 44 1 0 -0.966231 11.065337 4.823529 45 1 0 -0.324486 10.071559 6.147880 46 1 0 -0.460436 6.479312 3.636922 47 1 0 -2.237068 6.447560 3.587161 48 1 0 -1.328161 7.382547 2.383104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863898 0.000000 3 F 8.733039 5.428642 0.000000 4 O 4.635275 4.239377 4.785622 0.000000 5 N 5.392874 3.920966 5.500725 2.796534 0.000000 6 N 5.837666 5.213147 6.138044 3.043863 1.348692 7 N 7.582083 5.393517 5.327522 4.326646 2.190159 8 N 2.554929 5.224934 7.419583 2.754120 4.300720 9 N 9.328368 12.607645 13.079622 8.947888 9.990184 10 C 7.128794 5.889249 5.992247 3.938823 2.076760 11 C 6.571169 4.087167 4.971886 3.668137 1.348110 12 C 4.053191 3.015543 5.780522 2.424044 1.438167 13 C 4.016070 2.882121 4.876731 1.400714 2.470769 14 C 2.850398 2.983439 5.903708 2.437704 3.827634 15 C 3.745507 3.809492 5.661098 2.928731 5.016115 16 C 1.739049 4.189955 7.179653 2.931372 4.221012 17 C 1.716551 6.278752 9.534229 4.965536 5.831020 18 C 2.543337 6.297290 8.779857 4.057026 5.236707 19 C 8.188956 11.510465 12.199907 7.931828 9.008580 20 C 3.981806 7.574909 9.461155 4.720315 5.919267 21 C 4.704419 8.651266 10.793792 6.030630 6.884312 22 C 6.078431 9.876203 11.579552 6.911916 7.784584 23 C 6.764019 10.152862 11.168917 6.719944 7.844438 24 C 6.289854 9.255539 9.884172 5.571661 7.008217 25 C 4.972653 7.939269 8.960904 4.441113 5.999216 26 C 5.247138 2.379049 3.625395 2.349968 2.985506 27 C 6.422636 3.629744 2.350001 2.636671 3.581668 28 C 7.600029 4.087298 1.341352 4.023544 4.594075 29 C 7.835757 3.621492 2.352049 4.934772 5.084824 30 C 6.907925 2.348026 3.611055 4.787697 4.681667 31 C 5.575009 1.357956 4.070965 3.677104 3.673853 32 H 7.899342 6.962800 6.646120 4.665190 3.118336 33 H 6.783766 3.493028 4.684215 4.141742 2.136726 34 H 4.131782 4.777602 5.740642 0.974863 3.121134 35 H 2.848752 2.256474 6.239787 3.357782 4.123835 36 H 2.454879 7.189436 10.613476 6.027691 6.750738 37 H 4.430245 8.649003 11.312286 6.527536 7.123143 38 H 6.783424 10.735023 12.616789 7.930422 8.622630 39 H 7.116041 9.707415 9.734007 5.768210 7.353459 40 H 4.905875 7.328119 7.973108 3.604336 5.530383 41 H 6.566031 4.516080 2.597016 2.234536 3.670546 42 H 8.875113 4.510986 2.592019 5.978597 6.048031 43 H 7.342878 2.557705 4.511988 5.757628 5.425788 44 H 4.146622 2.310342 6.075962 3.361124 2.076675 45 H 3.446349 3.824443 6.738908 2.745751 2.037283 46 H 4.228199 4.648488 5.551546 2.575331 5.108314 47 H 3.524014 4.388865 6.639217 3.918399 5.933104 48 H 4.643346 3.487170 4.936385 3.313143 5.221203 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328599 6.299885 0.000000 9 N 8.950081 10.963017 7.600130 0.000000 10 C 1.321009 1.357891 5.594616 9.645227 0.000000 11 C 2.205730 1.317771 5.568968 11.110146 2.082092 12 C 2.418193 3.591941 3.338643 9.942031 3.454960 13 C 3.272309 4.321668 2.944719 9.934334 4.223080 14 C 4.572771 5.829164 2.471330 10.008566 5.664176 15 C 5.680300 6.807313 3.163354 10.317241 6.674010 16 C 4.636041 6.352216 1.302433 8.861710 5.892677 17 C 5.883467 7.934434 2.304470 7.741577 7.202643 18 C 5.085669 7.222037 1.375632 6.838515 6.376217 19 C 8.030062 10.111543 6.474542 1.142307 8.815142 20 C 5.438750 7.670182 2.454111 5.371788 6.630800 21 C 6.311278 8.576152 3.722613 4.812148 7.465999 22 C 7.025983 9.267857 4.866213 3.489652 8.056454 23 C 6.975122 9.139227 5.077247 2.571887 7.890649 24 C 6.189097 8.287345 4.238343 3.493610 7.096246 25 C 5.371822 7.513969 2.857837 4.816105 6.426503 26 C 4.015998 4.260325 4.406543 11.267526 4.595222 27 C 4.357229 4.244900 5.177688 11.435415 4.643566 28 C 5.441128 4.805747 6.533523 12.749806 5.489701 29 C 6.146310 5.339048 7.199776 13.836186 6.209603 30 C 5.909945 5.347109 6.670800 13.706693 6.172921 31 C 4.915304 4.833784 5.335891 12.486735 5.420359 32 H 2.098681 2.148339 6.199344 9.291207 1.081124 33 H 3.233189 2.146558 6.076227 12.072492 3.142764 34 H 3.103716 4.807862 1.935403 8.085781 4.177780 35 H 5.074668 6.119538 3.319240 10.910825 6.123083 36 H 6.742749 8.827694 3.347085 7.698156 8.051420 37 H 6.664223 8.908077 4.061497 5.619655 7.858604 38 H 7.841629 10.072890 5.827951 3.467891 8.843367 39 H 6.478740 8.430319 4.882344 3.475651 7.247350 40 H 5.007172 7.014905 2.507190 5.635560 6.027258 41 H 4.118262 4.243450 4.925943 10.627136 4.388075 42 H 7.088889 6.052813 8.276971 14.837164 7.027354 43 H 6.715007 6.067241 7.428471 14.617599 6.969743 44 H 3.253408 3.987919 4.074227 10.889443 4.125923 45 H 2.493409 4.192317 2.732910 9.132351 3.735536 46 H 5.545542 6.777795 2.968149 9.575411 6.505898 47 H 6.584142 7.818504 3.476845 10.520210 7.647019 48 H 6.031497 6.808039 4.164890 11.265357 6.877502 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304400 1.554896 0.000000 14 C 4.747890 2.550082 1.563661 0.000000 15 C 5.799633 3.915482 2.550961 1.532834 0.000000 16 C 5.398475 2.952428 2.506656 1.501464 2.481882 17 C 7.139906 4.728806 4.785106 3.914219 4.696235 18 C 6.566777 4.325365 4.233813 3.664233 4.351910 19 C 10.171029 8.883357 8.869681 8.897703 9.237507 20 C 7.241469 5.291295 5.235133 4.919438 5.471095 21 C 8.212991 6.310534 6.467980 6.131506 6.771416 22 C 9.070626 7.388390 7.531181 7.326497 7.879033 23 C 9.064718 7.594755 7.571155 7.521792 7.911830 24 C 8.189710 6.770325 6.549390 6.575051 6.837047 25 C 7.235547 5.579465 5.299311 5.214839 5.529574 26 C 3.193640 2.500485 1.520109 2.535429 3.005846 27 C 3.505050 3.549060 2.527364 3.634946 3.696365 28 C 4.156024 4.682149 3.803578 4.789655 4.712316 29 C 4.520876 5.038524 4.344053 5.137993 5.153593 30 C 4.277728 4.361762 3.843301 4.427339 4.681235 31 C 3.628503 3.091627 2.556922 3.118295 3.634359 32 H 3.125427 4.440461 5.149446 6.561020 7.512676 33 H 1.080963 2.858915 3.495179 4.821289 5.814924 34 H 4.215154 2.625065 1.921641 2.517482 3.105572 35 H 4.912270 2.757082 2.171617 1.093878 2.160375 36 H 8.063431 5.684039 5.844450 4.953098 5.701491 37 H 8.459958 6.447758 6.752151 6.297077 7.059288 38 H 9.903317 8.242080 8.490558 8.261616 8.866927 39 H 8.439429 7.244065 6.900928 7.053209 7.171686 40 H 6.699597 5.113529 4.592629 4.584429 4.738275 41 H 3.752497 3.784742 2.716785 3.877888 3.845727 42 H 5.346203 6.082841 5.428260 6.192950 6.127407 43 H 4.970951 5.045132 4.692788 5.099394 5.394502 44 H 2.759462 1.091477 2.191812 2.837817 4.246152 45 H 3.315838 1.091665 2.183756 2.738537 4.175288 46 H 5.931342 4.199238 2.760661 2.162460 1.092017 47 H 6.775590 4.719231 3.508388 2.175911 1.093365 48 H 5.770919 4.236027 2.811583 2.171046 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227125 1.371373 0.000000 19 C 7.728621 6.613010 5.696229 0.000000 20 C 3.589440 2.535853 1.466878 4.229493 0.000000 21 C 4.716645 3.035292 2.501083 3.718272 1.402041 22 C 5.971163 4.412268 3.772024 2.451974 2.423565 23 C 6.315832 5.208281 4.266668 1.429583 2.799915 24 C 5.529537 4.940264 3.758716 2.453707 2.423163 25 C 4.145843 3.758091 2.480768 3.720570 1.401790 26 C 3.850946 6.218220 5.724560 10.231905 6.719670 27 C 4.874091 7.224540 6.535307 10.465464 7.335744 28 C 6.135479 8.524733 7.894767 11.801592 8.721278 29 C 6.577660 8.974753 8.533194 12.848518 9.512162 30 C 5.862119 8.191568 7.934874 12.667628 9.052217 31 C 4.509259 6.818680 6.572913 11.426074 7.716744 32 H 6.666063 7.780540 6.865160 8.555597 6.899866 33 H 5.689374 7.583457 7.137576 11.105840 7.960819 34 H 2.466917 4.186186 3.162081 7.043184 3.747593 35 H 2.120463 4.265961 4.329905 9.786604 5.693244 36 H 3.493618 1.080801 2.212821 6.609133 2.938495 37 H 4.822708 2.750483 2.726347 4.586679 2.160800 38 H 6.864037 5.083243 4.650520 2.668524 3.409669 39 H 6.173676 5.880373 4.631001 2.672021 3.408937 40 H 3.759134 4.020256 2.676315 4.598480 2.149763 41 H 4.895928 7.126598 6.261022 9.699888 6.873245 42 H 7.646472 10.046785 9.613975 13.865948 10.585830 43 H 6.503829 8.747431 8.633245 13.560616 9.826192 44 H 3.391091 5.110443 4.976076 9.816380 6.080229 45 H 2.538440 3.851255 3.471635 8.058570 4.408919 46 H 2.756618 4.809285 4.181240 8.532185 5.063649 47 H 2.706577 4.537524 4.425034 9.432552 5.599225 48 H 3.435127 5.729334 5.403200 10.202326 6.511182 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789155 2.426588 1.401385 0.000000 25 C 2.415670 2.790499 2.412788 1.386545 0.000000 26 C 7.976875 9.013255 8.974483 7.878082 6.674835 27 C 8.648435 9.548055 9.309315 8.102697 7.029371 28 C 10.034846 10.933404 10.671155 9.444931 8.397448 29 C 10.789426 11.789056 11.654675 10.483107 9.352583 30 C 10.266407 11.368365 11.397139 10.317929 9.095812 31 C 8.908329 10.036074 10.125594 9.096198 7.840148 32 H 7.636059 8.050404 7.778527 7.045585 6.577042 33 H 8.968058 9.908835 9.951469 9.050714 8.016504 34 H 5.061185 5.945689 5.793780 4.687533 3.508099 35 H 6.794904 8.062258 8.387397 7.527260 6.153519 36 H 2.941116 4.260739 5.276557 5.282247 4.283299 37 H 1.085929 2.136983 3.392451 3.874759 3.403110 38 H 2.151522 1.085299 2.155803 3.407496 3.875724 39 H 3.874441 3.407819 2.155226 1.085321 2.151482 40 H 3.396131 3.875229 3.398735 2.147574 1.084777 41 H 8.202427 8.985901 8.615231 7.357792 6.387827 42 H 11.868621 12.856116 12.693076 11.502255 10.394736 43 H 10.993930 12.148730 12.261258 11.227948 9.972474 44 H 7.022020 8.176084 8.500752 7.741046 6.514179 45 H 5.322729 6.427487 6.748397 6.052493 4.867303 46 H 6.428923 7.406930 7.269685 6.099489 4.872526 47 H 6.816200 7.962742 8.092803 7.105256 5.794756 48 H 7.825775 8.918577 8.900698 7.774605 6.497811 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571936 5.487423 6.306314 7.116221 7.182228 33 H 2.989309 3.376969 3.751051 3.807177 3.456292 34 H 3.193783 3.607885 4.995341 5.875795 5.633257 35 H 2.757299 4.045221 5.007549 5.056770 4.096082 36 H 7.272265 8.299794 9.595337 10.015187 9.187390 37 H 8.270727 9.083498 10.455611 11.094925 10.447203 38 H 9.986921 10.564564 11.950250 12.776613 12.311759 39 H 8.111510 8.151236 9.439523 10.571138 10.547857 40 H 5.867648 6.110871 7.457759 8.460265 8.292147 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937654 4.861639 4.910545 3.989976 45 H 3.451622 4.469071 5.685094 6.099249 5.399201 46 H 3.329324 3.690759 4.799119 5.505123 5.269624 47 H 4.014953 4.757346 5.694874 6.019864 5.451308 48 H 2.667978 3.212450 3.980588 4.301709 3.905980 31 32 33 34 35 31 C 0.000000 32 H 6.463199 0.000000 33 H 3.022495 4.157389 0.000000 34 H 4.431274 4.800572 4.800472 0.000000 35 H 2.815077 7.094896 4.787320 3.515901 0.000000 36 H 7.816727 8.575857 8.517903 5.223330 5.213513 37 H 9.066807 8.097217 9.155792 5.586618 6.807295 38 H 10.965620 8.790877 10.749701 6.965950 8.935871 39 H 9.403125 7.107156 9.317544 4.984072 8.067005 40 H 7.093419 6.253587 7.431249 2.742776 5.604584 41 H 3.370408 5.086234 3.914422 3.164239 4.529039 42 H 3.392302 7.889420 4.569363 6.930108 6.067410 43 H 2.136292 7.998674 4.032689 6.554405 4.565048 44 H 2.767160 5.160392 2.733524 3.624462 2.602155 45 H 4.082679 4.580700 3.813248 2.537483 3.037221 46 H 4.264759 7.234254 6.100281 2.667496 3.062577 47 H 4.444947 8.479190 6.765119 3.926257 2.525903 48 H 3.092711 7.761513 5.618073 3.760727 2.483250 36 37 38 39 40 36 H 0.000000 37 H 2.331086 0.000000 38 H 4.731199 2.467718 0.000000 39 H 6.296133 4.959985 4.299969 0.000000 40 H 4.746635 4.296855 4.960475 2.483258 0.000000 41 H 8.201766 8.749287 10.023377 7.304389 5.427849 42 H 11.083638 12.179494 13.847772 11.548894 9.483184 43 H 9.694005 11.090576 13.060858 11.510428 9.209653 44 H 5.999590 7.018912 8.976735 8.268350 6.087509 45 H 4.752374 5.403383 7.238062 6.644071 4.580229 46 H 5.825287 6.874978 8.440181 6.318752 3.973550 47 H 5.436913 7.020027 8.906513 7.509679 5.107838 48 H 6.734062 8.116880 9.917033 8.030801 5.641883 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423716 5.905349 4.471902 0.000000 45 H 4.544732 7.154064 6.047145 1.775764 0.000000 46 H 3.528947 6.471872 6.104954 4.763979 4.384932 47 H 4.924643 6.946460 6.033007 4.946463 4.832040 48 H 3.565922 5.209372 4.607681 4.432789 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344424 0.0740724 0.0661373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9292048331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8748579291 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000228 -0.000344 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002805 0.000005431 -0.000028667 2 9 0.000002151 0.000000832 -0.000004366 3 9 0.000007248 -0.000000199 -0.000003858 4 8 0.000001713 0.000003962 -0.000012982 5 7 0.000004043 0.000003483 0.000002225 6 7 -0.000000995 0.000002880 -0.000004523 7 7 0.000005680 0.000003994 0.000001117 8 7 -0.000005753 0.000011638 0.000003873 9 7 0.035484279 -0.020811378 0.031760897 10 6 -0.000003267 0.000001148 -0.000000932 11 6 -0.000004156 -0.000003254 0.000004336 12 6 -0.000005751 -0.000004311 0.000002103 13 6 -0.000001559 -0.000010272 0.000001589 14 6 0.000001269 -0.000006286 -0.000000552 15 6 -0.000001616 0.000004220 -0.000003559 16 6 -0.000023606 0.000007833 -0.000000306 17 6 0.000028566 -0.000006928 -0.000005174 18 6 -0.000042190 0.000007486 -0.000007284 19 6 -0.034527888 0.020254308 -0.030906449 20 6 0.000093223 -0.000048634 0.000083898 21 6 -0.000079343 0.000052008 -0.000152793 22 6 0.000460959 -0.000214085 -0.000206631 23 6 -0.001132753 0.000663788 -0.001017714 24 6 -0.000087263 -0.000008450 0.000546426 25 6 -0.000144433 0.000077919 -0.000052161 26 6 0.000004258 0.000002332 0.000003277 27 6 -0.000000781 0.000001324 -0.000001254 28 6 -0.000005953 0.000002359 0.000004217 29 6 0.000002153 -0.000000140 -0.000000494 30 6 -0.000000416 0.000000335 0.000000134 31 6 -0.000001825 -0.000000053 0.000001212 32 1 -0.000001038 0.000001227 0.000001187 33 1 -0.000001000 0.000000130 0.000000873 34 1 -0.000005127 -0.000004491 0.000014979 35 1 0.000002838 0.000002085 0.000001384 36 1 0.000003227 -0.000001528 -0.000003856 37 1 -0.000013721 0.000006603 -0.000014403 38 1 -0.000011212 0.000002291 0.000018187 39 1 0.000014698 -0.000004082 -0.000013665 40 1 -0.000014742 0.000006659 -0.000006582 41 1 0.000000027 0.000000680 0.000001837 42 1 0.000000889 0.000000642 0.000000008 43 1 0.000000217 -0.000000141 -0.000000363 44 1 0.000000019 -0.000000488 -0.000001065 45 1 -0.000002156 -0.000001515 -0.000001541 46 1 0.000000853 -0.000000425 0.000000888 47 1 0.000001179 0.000000656 0.000000320 48 1 0.000001860 -0.000001591 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035484279 RMS 0.006045015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971286 RMS 0.003224555 Search for a local minimum. Step number 210 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83735 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86057 -0.00001 0.00000 -0.00001 -0.00001 1.86056 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89905 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91486 -0.00001 0.00000 -0.00001 -0.00001 1.91485 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20939 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08011 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14020 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10442 0.00000 0.00000 0.00000 0.00000 -3.10442 D5 1.19030 -0.00000 0.00000 -0.00000 -0.00000 1.19030 D6 -0.92777 0.00000 0.00000 0.00000 0.00000 -0.92777 D7 -3.03126 -0.00000 0.00000 -0.00000 -0.00000 -3.03126 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04812 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 -0.00000 0.00000 -0.00000 -0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58766 0.00000 0.00000 0.00000 0.00000 -1.58766 D15 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 D16 0.50309 0.00000 0.00000 0.00000 0.00000 0.50309 D17 1.42467 0.00000 0.00000 0.00000 0.00000 1.42467 D18 -0.71550 0.00000 0.00000 0.00000 0.00000 -0.71550 D19 -2.76777 0.00000 0.00000 0.00000 0.00000 -2.76777 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00711 D27 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16126 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99813 -0.00000 0.00000 -0.00000 -0.00000 0.99813 D55 3.09737 -0.00000 0.00000 -0.00000 -0.00000 3.09737 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99885 -0.00000 0.00000 -0.00000 -0.00000 0.99885 D63 2.33660 0.00001 0.00000 0.00001 0.00001 2.33661 D64 -0.80257 0.00001 0.00000 0.00001 0.00001 -0.80256 D65 -1.81488 0.00000 0.00000 0.00000 0.00000 -1.81487 D66 1.32914 0.00000 0.00000 0.00000 0.00000 1.32915 D67 0.27404 0.00001 0.00000 0.00001 0.00001 0.27405 D68 -2.86513 0.00001 0.00000 0.00001 0.00001 -2.86512 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84713 0.00000 0.00000 0.00000 0.00000 2.84713 D74 -0.29393 0.00000 0.00000 0.00000 0.00000 -0.29393 D75 -0.30924 0.00000 0.00000 0.00000 0.00000 -0.30924 D76 2.83289 0.00000 0.00000 0.00000 0.00000 2.83289 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10403 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 0.00000 0.00000 0.00000 0.00000 -3.11081 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.968156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998264 7.962224 6.676409 2 9 0 -2.063624 10.764491 2.812260 3 9 0 2.428568 9.543544 0.019469 4 8 0 1.047124 8.399548 4.456250 5 7 0 1.088633 11.116507 5.117339 6 7 0 2.051346 10.815083 6.012489 7 7 0 2.795217 12.356678 4.528816 8 7 0 -0.522783 7.365127 6.468798 9 7 0 3.816672 4.331878 11.958789 10 6 0 3.048404 11.586835 5.618358 11 6 0 1.553340 12.025996 4.237410 12 6 0 -0.156403 10.396634 5.118940 13 6 0 -0.093857 9.162083 4.175716 14 6 0 -1.386185 8.299208 4.349954 15 6 0 -1.354126 7.073072 3.430638 16 6 0 -1.511852 7.858353 5.779725 17 6 0 -2.203306 7.295813 8.044084 18 6 0 -0.885481 7.047488 7.757179 19 6 0 3.018814 4.800012 11.244445 20 6 0 0.115792 6.480850 8.667233 21 6 0 -0.086394 6.464933 10.054454 22 6 0 0.860297 5.912832 10.902553 23 6 0 2.039279 5.370264 10.372053 24 6 0 2.256622 5.391996 8.988000 25 6 0 1.301370 5.943162 8.147510 26 6 0 0.035721 9.647546 2.741048 27 6 0 1.180493 9.352618 2.001483 28 6 0 1.317685 9.841449 0.709707 29 6 0 0.344565 10.630159 0.110821 30 6 0 -0.802645 10.932038 0.838667 31 6 0 -0.936614 10.440066 2.127690 32 1 0 3.993710 11.599107 6.142834 33 1 0 0.957519 12.408750 3.420723 34 1 0 0.910651 8.008315 5.338682 35 1 0 -2.250733 8.921068 4.100126 36 1 0 -2.741660 7.100309 8.960643 37 1 0 -0.982584 6.908233 10.478225 38 1 0 0.702707 5.905532 11.976335 39 1 0 3.172602 4.974419 8.582349 40 1 0 1.461638 5.957553 7.074732 41 1 0 1.963231 8.752665 2.448972 42 1 0 0.489078 10.996839 -0.899706 43 1 0 -1.595764 11.543832 0.421535 44 1 0 -0.966457 11.065650 4.823049 45 1 0 -0.324893 10.071831 6.147456 46 1 0 -0.460873 6.479590 3.636501 47 1 0 -2.237503 6.447957 3.586601 48 1 0 -1.328439 7.382874 2.382607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863940 0.000000 3 F 8.733037 5.428644 0.000000 4 O 4.635248 4.239389 4.785618 0.000000 5 N 5.392859 3.920973 5.500720 2.796539 0.000000 6 N 5.837650 5.213157 6.138029 3.043871 1.348690 7 N 7.582072 5.393511 5.327510 4.326658 2.190163 8 N 2.554923 5.224953 7.419556 2.754085 4.300692 9 N 9.355549 12.633899 13.100979 8.972426 10.013932 10 C 7.128778 5.889251 5.992228 3.938834 2.076760 11 C 6.571154 4.087161 4.971883 3.668143 1.348110 12 C 4.053176 3.015557 5.780523 2.424044 1.438171 13 C 4.016057 2.882136 4.876733 1.400713 2.470771 14 C 2.850395 2.983463 5.903712 2.437696 3.827634 15 C 3.745506 3.809509 5.661102 2.928724 5.016114 16 C 1.739038 4.189981 7.179647 2.931354 4.221000 17 C 1.716565 6.278792 9.534201 4.965489 5.830986 18 C 2.543356 6.297330 8.779828 4.056989 5.236678 19 C 8.189735 11.511209 12.200392 7.932453 9.009170 20 C 3.981858 7.574969 9.461123 4.720293 5.919247 21 C 4.704471 8.651301 10.793692 6.030546 6.884252 22 C 6.078552 9.876273 11.579424 6.911837 7.784541 23 C 6.764088 10.152930 11.168877 6.719945 7.844429 24 C 6.289940 9.255700 9.884303 5.571804 7.008298 25 C 4.972685 7.939351 8.960936 4.441157 5.999225 26 C 5.247137 2.379052 3.625400 2.349969 2.985504 27 C 6.422627 3.629743 2.350005 2.636667 3.581662 28 C 7.600029 4.087296 1.341356 4.023540 4.594069 29 C 7.835772 3.621490 2.352051 4.934771 5.084820 30 C 6.907950 2.348022 3.611057 4.787698 4.681666 31 C 5.575029 1.357954 4.070970 3.677108 3.673854 32 H 7.899325 6.962802 6.646097 4.665202 3.118336 33 H 6.783753 3.493010 4.684220 4.141744 2.136724 34 H 4.131738 4.777618 5.740647 0.974871 3.121142 35 H 2.848758 2.256505 6.239799 3.357777 4.123838 36 H 2.454886 7.189477 10.613446 6.027641 6.750701 37 H 4.430312 8.649069 11.312223 6.527474 7.123104 38 H 6.783538 10.735099 12.616670 7.930348 8.622588 39 H 7.116121 9.707571 9.734136 5.768350 7.353535 40 H 4.905924 7.328219 7.973144 3.604387 5.530400 41 H 6.566008 4.516081 2.597020 2.234526 3.670539 42 H 8.875132 4.510982 2.592020 5.978595 6.048026 43 H 7.342914 2.557700 4.511990 5.757631 5.425788 44 H 4.146618 2.310356 6.075967 3.361124 2.076677 45 H 3.446324 3.824461 6.738906 2.745749 2.037288 46 H 4.228191 4.648501 5.551541 2.575322 5.108312 47 H 3.524014 4.388884 6.639225 3.918389 5.933102 48 H 4.643350 3.487181 4.936397 3.313144 5.221208 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328574 6.299860 0.000000 9 N 8.972559 10.983865 7.627023 0.000000 10 C 1.321009 1.357890 5.594591 9.665697 0.000000 11 C 2.205726 1.317773 5.568939 11.132916 2.082090 12 C 2.418199 3.591947 3.338620 9.967453 3.454966 13 C 3.272314 4.321674 2.944699 9.959887 4.223085 14 C 4.572775 5.829166 2.471329 10.035128 5.664179 15 C 5.680303 6.807315 3.163359 10.343145 6.674013 16 C 4.636034 6.352208 1.302440 8.888758 5.892669 17 C 5.883426 7.934400 2.304450 7.768524 7.202602 18 C 5.085633 7.222006 1.375635 6.865734 6.376181 19 C 8.030594 10.112016 6.475302 1.168766 8.815594 20 C 5.438715 7.670149 2.454148 5.398976 6.630757 21 C 6.311198 8.576072 3.722595 4.838424 7.465908 22 C 7.025909 9.267772 4.866237 3.514997 8.056354 23 C 6.975099 9.139193 5.077307 2.599058 7.890609 24 C 6.189158 8.287412 4.238480 3.518977 7.096297 25 C 5.371815 7.513968 2.857900 4.842399 6.426491 26 C 4.015995 4.260321 4.406527 11.292417 4.595217 27 C 4.357219 4.244894 5.177661 11.458849 4.643556 28 C 5.441114 4.805733 6.533500 12.772712 5.489684 29 C 6.146298 5.339030 7.199763 13.859950 6.209585 30 C 5.909938 5.347093 6.670798 13.731617 6.172907 31 C 4.915303 4.833774 5.335890 12.512162 5.420352 32 H 2.098681 2.148337 6.199319 9.309634 1.081124 33 H 3.233185 2.146560 6.076198 12.095834 3.142761 34 H 3.103731 4.807882 1.935352 8.110917 4.177800 35 H 5.074673 6.119542 3.319242 10.937672 6.123087 36 H 6.742704 8.827656 3.347063 7.724300 8.051374 37 H 6.664158 8.908019 4.061487 5.644691 7.858530 38 H 7.841555 10.072806 5.827968 3.489050 8.843267 39 H 6.478793 8.430379 4.882464 3.496860 7.247393 40 H 5.007166 7.014907 2.507259 5.660655 6.027243 41 H 4.118250 4.243448 4.925904 10.649658 4.388066 42 H 7.088875 6.052792 8.276958 14.860534 7.027333 43 H 6.715002 6.067223 7.428476 14.642916 6.969729 44 H 3.253411 3.987921 4.074213 10.915164 4.125925 45 H 2.493421 4.192327 2.732886 9.158123 3.735547 46 H 5.545544 6.777795 2.968149 9.600549 6.505900 47 H 6.584143 7.818505 3.476855 10.546296 7.647020 48 H 6.031504 6.808045 4.164895 11.290882 6.877509 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304401 1.554896 0.000000 14 C 4.747887 2.550078 1.563657 0.000000 15 C 5.799630 3.915478 2.550958 1.532834 0.000000 16 C 5.398462 2.952414 2.506645 1.501463 2.481885 17 C 7.139874 4.728781 4.785082 3.914216 4.696233 18 C 6.566747 4.325348 4.233800 3.664245 4.351924 19 C 10.171578 8.884030 8.870362 8.898449 9.238235 20 C 7.241446 5.291299 5.235140 4.919478 5.471134 21 C 8.212926 6.310504 6.467939 6.131504 6.771403 22 C 9.070569 7.388392 7.531161 7.326529 7.879044 23 C 9.064699 7.594776 7.571180 7.521848 7.911890 24 C 8.189790 6.770429 6.549533 6.575210 6.837235 25 C 7.235555 5.579494 5.299364 5.214915 5.529668 26 C 3.193634 2.500483 1.520111 2.535431 3.005848 27 C 3.505045 3.549056 2.527362 3.634945 3.696364 28 C 4.156017 4.682148 3.803578 4.789658 4.712320 29 C 4.520867 5.038527 4.344057 5.138003 5.153601 30 C 4.277717 4.361768 3.843308 4.427352 4.681246 31 C 3.628494 3.091633 2.556930 3.118308 3.634369 32 H 3.125425 4.440466 5.149451 6.561023 7.512679 33 H 1.080963 2.858911 3.495175 4.821281 5.814917 34 H 4.215164 2.625063 1.921642 2.517471 3.105564 35 H 4.912270 2.757081 2.171616 1.093877 2.160372 36 H 8.063396 5.684012 5.844425 4.953092 5.701486 37 H 8.459917 6.447748 6.752133 6.297095 7.059298 38 H 9.903263 8.242083 8.490542 8.261649 8.866941 39 H 8.439505 7.244163 6.901065 7.053363 7.171871 40 H 6.699613 5.113572 4.592698 4.584524 4.738389 41 H 3.752495 3.784734 2.716777 3.877879 3.845720 42 H 5.346193 6.082844 5.428264 6.192960 6.127416 43 H 4.970940 5.045140 4.692795 5.099411 5.394515 44 H 2.759459 1.091477 2.191812 2.837815 4.246149 45 H 3.315840 1.091664 2.183753 2.738530 4.175282 46 H 5.931338 4.199233 2.760656 2.162459 1.092017 47 H 6.775586 4.719225 3.508383 2.175908 1.093365 48 H 5.770921 4.236028 2.811586 2.171050 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227143 1.371365 0.000000 19 C 7.729395 6.613764 5.696990 0.000000 20 C 3.589490 2.535881 1.466910 4.230222 0.000000 21 C 4.716657 3.035336 2.501075 3.718919 1.401967 22 C 5.971223 4.412386 3.772077 2.452438 2.423549 23 C 6.315901 5.208331 4.266717 1.430294 2.799932 24 C 5.529677 4.940289 3.758774 2.454166 2.423148 25 C 4.145911 3.758073 2.480768 3.721211 1.401719 26 C 3.850941 6.218205 5.724551 10.232556 6.719676 27 C 4.874080 7.224511 6.535282 10.466040 7.335726 28 C 6.135474 8.524713 7.894747 11.802146 8.721262 29 C 6.577664 8.974751 8.533190 12.849117 9.512165 30 C 5.862130 8.191582 7.934885 12.668287 9.052240 31 C 4.509268 6.818691 6.572926 11.426760 7.716773 32 H 6.666056 7.780495 6.865118 8.555966 6.899812 33 H 5.689358 7.583430 7.137551 11.106415 7.960803 34 H 2.466886 4.186119 3.162026 7.043834 3.747560 35 H 2.120463 4.265971 4.329926 9.787366 5.693292 36 H 3.493608 1.080799 2.212807 6.609854 2.938511 37 H 4.822733 2.750532 2.726336 4.587251 2.160735 38 H 6.864092 5.083345 4.650557 2.668743 3.409636 39 H 6.173806 5.880390 4.631043 2.672232 3.408904 40 H 3.759219 4.020248 2.676315 4.599044 2.149698 41 H 4.895908 7.126551 6.260979 9.700416 6.873205 42 H 7.646477 10.046786 9.613971 13.866529 10.585831 43 H 6.503845 8.747458 8.633267 13.561299 9.826228 44 H 3.391083 5.110434 4.976073 9.817074 6.080248 45 H 2.538421 3.851222 3.471616 8.059265 4.408926 46 H 2.756620 4.809270 4.181242 8.532878 5.063675 47 H 2.706581 4.537530 4.425056 9.433301 5.599277 48 H 3.435132 5.729336 5.403214 10.203037 6.511219 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788950 2.426213 1.401183 0.000000 25 C 2.415485 2.790292 2.412740 1.386619 0.000000 26 C 7.976831 9.013223 8.974499 7.878230 6.674890 27 C 8.648356 9.547969 9.309302 8.102839 7.029414 28 C 10.034769 10.933314 10.671136 9.445071 8.397490 29 C 10.789377 11.789005 11.654675 10.483253 9.352635 30 C 10.266390 11.368360 11.397163 10.318081 9.095875 31 C 8.908318 10.036083 10.125629 9.096351 7.840214 32 H 7.635952 8.050275 7.778469 7.045613 6.577016 33 H 8.968004 9.908793 9.951457 9.050805 8.016519 34 H 5.061090 5.945608 5.793785 4.687673 3.508139 35 H 6.794923 8.062321 8.387461 7.527410 6.153591 36 H 2.941183 4.260893 5.276601 5.282225 4.283253 37 H 1.085934 2.137074 3.392385 3.874557 3.402945 38 H 2.151567 1.085309 2.155611 3.407128 3.875528 39 H 3.874246 3.407451 2.155030 1.085331 2.151525 40 H 3.395965 3.875026 3.398662 2.147661 1.084779 41 H 8.202319 8.985775 8.615198 7.357925 6.387856 42 H 11.868570 12.856059 12.693070 11.502399 10.394787 43 H 10.993932 12.148751 12.261293 11.228102 9.972542 44 H 7.022016 8.176120 8.500784 7.741150 6.514213 45 H 5.322708 6.427511 6.748427 6.052583 4.867325 46 H 6.428885 7.406903 7.269734 6.099686 4.872623 47 H 6.816207 7.962781 8.092877 7.105443 5.794854 48 H 7.825760 8.918580 8.900752 7.774797 6.497905 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571932 5.487412 6.306294 7.116200 7.182213 33 H 2.989301 3.376966 3.751048 3.807170 3.456279 34 H 3.193788 3.607889 4.995345 5.875802 5.633265 35 H 2.757305 4.045225 5.007559 5.056788 4.096104 36 H 7.272250 8.299764 9.595315 10.015187 9.187405 37 H 8.270713 9.083450 10.455570 11.094914 10.447222 38 H 9.986895 10.564486 11.950170 12.776572 12.311762 39 H 8.111655 8.151376 9.439661 10.571280 10.548006 40 H 5.867717 6.110922 7.457809 8.460328 8.292224 41 H 2.145091 1.082991 2.151099 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711109 3.937652 4.861642 4.910552 3.989985 45 H 3.451619 4.469065 5.685091 6.099251 5.399207 46 H 3.329322 3.690753 4.799114 5.505122 5.269628 47 H 4.014956 4.757346 5.694881 6.019878 5.451324 48 H 2.667986 3.212458 3.980598 4.301722 3.905992 31 32 33 34 35 31 C 0.000000 32 H 6.463192 0.000000 33 H 3.022481 4.157387 0.000000 34 H 4.431283 4.800593 4.800478 0.000000 35 H 2.815096 7.094901 4.787315 3.515891 0.000000 36 H 7.816739 8.575805 8.517874 5.223261 5.213521 37 H 9.066829 8.097124 9.155764 5.586539 6.807339 38 H 10.965637 8.790747 10.749664 6.965872 8.935936 39 H 9.403275 7.107175 9.317631 4.984208 8.067151 40 H 7.093501 6.253555 7.431276 2.742824 5.604677 41 H 3.370407 5.086225 3.914424 3.164238 4.529035 42 H 3.392303 7.889394 4.569358 6.930114 6.067430 43 H 2.136292 7.998659 4.032674 6.554413 4.565074 44 H 2.767166 5.160394 2.733517 3.624460 2.602156 45 H 4.082685 4.580712 3.813246 2.537475 3.037215 46 H 4.264764 7.234257 6.100273 2.667489 3.062574 47 H 4.444959 8.479191 6.765111 3.926242 2.525898 48 H 3.092722 7.761520 5.618070 3.760729 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.331157 0.000000 38 H 4.731337 2.467782 0.000000 39 H 6.296110 4.959793 4.299592 0.000000 40 H 4.746605 4.296717 4.960282 2.483316 0.000000 41 H 8.201715 8.749209 10.023260 7.304522 5.427882 42 H 11.083641 12.179483 13.847725 11.549035 9.483245 43 H 9.694036 11.090617 13.060889 11.510578 9.209737 44 H 5.999580 7.018931 8.976772 8.268449 6.087559 45 H 4.752339 5.403376 7.238083 6.644154 4.580263 46 H 5.825269 6.874961 8.440159 6.318947 3.973664 47 H 5.436917 7.020054 8.906554 7.509864 5.107955 48 H 6.734062 8.116891 9.917041 8.030992 5.641995 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423710 5.905357 4.471914 0.000000 45 H 4.544721 7.154067 6.047154 1.775763 0.000000 46 H 3.528935 6.471872 6.104960 4.763975 4.384926 47 H 4.924637 6.946475 6.033027 4.946458 4.832030 48 H 3.565925 5.209385 4.607694 4.432790 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342958 0.0740183 0.0660846 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0429308560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9885649004 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001570 -0.000010329 0.000004441 2 9 -0.000000708 -0.000001055 0.000000597 3 9 -0.000000621 0.000001468 0.000001869 4 8 -0.000002864 -0.000006357 0.000001219 5 7 -0.000003016 0.000000978 0.000001211 6 7 0.000000155 -0.000001902 0.000000377 7 7 -0.000002838 -0.000000095 0.000000810 8 7 0.000002076 -0.000001171 -0.000000507 9 7 -0.009857449 0.005782835 -0.008823342 10 6 -0.000000392 0.000000675 0.000001397 11 6 -0.000000417 0.000002344 0.000000132 12 6 0.000000515 -0.000000428 0.000000252 13 6 0.000003055 -0.000000881 -0.000000761 14 6 -0.000000302 -0.000002721 -0.000003137 15 6 -0.000003470 -0.000001417 -0.000000403 16 6 0.000008248 -0.000000639 0.000000214 17 6 -0.000006791 0.000005391 0.000001942 18 6 0.000011136 -0.000005449 0.000000598 19 6 0.009591020 -0.005626595 0.008587224 20 6 -0.000025729 0.000014584 -0.000023342 21 6 0.000018975 -0.000020222 0.000041464 22 6 -0.000128623 0.000059775 0.000057378 23 6 0.000314345 -0.000184439 0.000283004 24 6 0.000024301 0.000002608 -0.000151476 25 6 0.000043030 -0.000015680 0.000015124 26 6 0.000001014 0.000001816 0.000000048 27 6 0.000000528 -0.000000631 0.000000335 28 6 0.000002742 0.000000339 -0.000000665 29 6 0.000000245 0.000000459 0.000000299 30 6 0.000000640 -0.000000134 -0.000000189 31 6 0.000000800 -0.000000265 -0.000000607 32 1 -0.000001273 0.000001197 0.000001270 33 1 -0.000000841 0.000000774 0.000000641 34 1 0.000003942 0.000006242 -0.000001615 35 1 0.000002299 0.000003508 0.000001529 36 1 -0.000001419 -0.000000137 0.000000126 37 1 0.000002388 -0.000003923 0.000003516 38 1 0.000001889 -0.000001372 -0.000005220 39 1 -0.000003574 0.000002180 0.000004363 40 1 0.000004389 -0.000002354 0.000001947 41 1 0.000001049 0.000001066 0.000000169 42 1 0.000000880 0.000000585 0.000000323 43 1 0.000000399 -0.000000196 -0.000000213 44 1 -0.000000697 -0.000000877 -0.000001478 45 1 -0.000000966 0.000001476 0.000000680 46 1 0.000001010 -0.000000286 -0.000000329 47 1 0.000000908 -0.000000791 -0.000001594 48 1 0.000001582 0.000000045 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857449 RMS 0.001679359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438086 RMS 0.000895811 Search for a local minimum. Step number 211 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313819 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86056 0.00000 0.00000 0.00000 0.00000 1.86057 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91485 0.00000 0.00000 0.00001 0.00001 1.91486 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89025 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91558 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15488 0.00000 0.00000 0.00001 0.00001 2.15489 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99053 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09499 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10442 -0.00000 0.00000 -0.00000 -0.00000 -3.10442 D5 1.19030 -0.00000 0.00000 -0.00001 -0.00001 1.19029 D6 -0.92777 -0.00000 0.00000 -0.00001 -0.00001 -0.92778 D7 -3.03126 -0.00000 0.00000 -0.00001 -0.00001 -3.03127 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04812 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 0.00000 0.00000 0.00000 0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58766 0.00000 0.00000 0.00001 0.00001 -1.58765 D15 2.55535 0.00000 0.00000 0.00001 0.00001 2.55536 D16 0.50309 0.00000 0.00000 0.00001 0.00001 0.50310 D17 1.42467 0.00000 0.00000 0.00000 0.00000 1.42468 D18 -0.71550 0.00000 0.00000 0.00000 0.00000 -0.71550 D19 -2.76777 0.00000 0.00000 0.00000 0.00000 -2.76776 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02025 D40 1.09913 0.00000 0.00000 0.00000 0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02713 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99813 0.00000 0.00000 0.00000 0.00000 0.99813 D55 3.09737 0.00000 0.00000 0.00001 0.00001 3.09738 D56 -1.08687 0.00000 0.00000 0.00000 0.00000 -1.08686 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10010 D62 0.99885 0.00000 0.00000 0.00000 0.00000 0.99885 D63 2.33661 0.00001 0.00000 0.00002 0.00002 2.33662 D64 -0.80256 0.00000 0.00000 0.00001 0.00001 -0.80255 D65 -1.81487 0.00001 0.00000 0.00002 0.00002 -1.81485 D66 1.32915 0.00000 0.00000 0.00002 0.00002 1.32916 D67 0.27405 0.00001 0.00000 0.00002 0.00002 0.27407 D68 -2.86512 0.00000 0.00000 0.00001 0.00001 -2.86511 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84713 0.00001 0.00000 0.00002 0.00002 2.84715 D74 -0.29393 0.00001 0.00000 0.00002 0.00002 -0.29390 D75 -0.30924 0.00001 0.00000 0.00002 0.00002 -0.30922 D76 2.83289 0.00001 0.00000 0.00002 0.00002 2.83291 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10403 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09507 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033034 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997720 7.961745 6.677018 2 9 0 -2.063546 10.764110 2.812863 3 9 0 2.428458 9.543478 0.019637 4 8 0 1.047501 8.399365 4.456543 5 7 0 1.088893 11.116318 5.117648 6 7 0 2.051702 10.814937 6.012713 7 7 0 2.795352 12.356592 4.528991 8 7 0 -0.522205 7.364827 6.469233 9 7 0 3.799192 4.342710 11.942286 10 6 0 3.048681 11.586751 5.618504 11 6 0 1.553471 12.025845 4.237688 12 6 0 -0.156095 10.396370 5.119353 13 6 0 -0.093555 9.161829 4.176114 14 6 0 -1.385818 8.298872 4.350457 15 6 0 -1.353763 7.072743 3.431130 16 6 0 -1.511347 7.857991 5.780233 17 6 0 -2.202646 7.295381 8.044630 18 6 0 -0.884815 7.047153 7.757628 19 6 0 3.019329 4.800206 11.244162 20 6 0 0.116530 6.480586 8.667594 21 6 0 -0.085642 6.464638 10.054891 22 6 0 0.861034 5.912643 10.902951 23 6 0 2.040190 5.370118 10.372271 24 6 0 2.257514 5.391897 8.988011 25 6 0 1.302167 5.942998 8.147709 26 6 0 0.035864 9.647306 2.741438 27 6 0 1.180586 9.352456 2.001764 28 6 0 1.317624 9.841305 0.709979 29 6 0 0.344396 10.629957 0.111192 30 6 0 -0.802765 10.931756 0.839148 31 6 0 -0.936580 10.439766 2.128179 32 1 0 3.994032 11.599073 6.142896 33 1 0 0.957557 12.408574 3.421057 34 1 0 0.911141 8.008128 5.338981 35 1 0 -2.250423 8.920685 4.100707 36 1 0 -2.740931 7.099831 8.961222 37 1 0 -0.981855 6.907856 10.478685 38 1 0 0.703488 5.905306 11.976730 39 1 0 3.173493 4.974415 8.582286 40 1 0 1.462338 5.957452 7.074920 41 1 0 1.963407 8.752552 2.449175 42 1 0 0.488789 10.996653 -0.899347 43 1 0 -1.595964 11.543502 0.422095 44 1 0 -0.966217 11.065338 4.823536 45 1 0 -0.324473 10.071552 6.147882 46 1 0 -0.460459 6.479312 3.636914 47 1 0 -2.237091 6.447575 3.587158 48 1 0 -1.328180 7.382558 2.383101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863910 0.000000 3 F 8.733041 5.428642 0.000000 4 O 4.635282 4.239377 4.785622 0.000000 5 N 5.392900 3.920964 5.500725 2.796535 0.000000 6 N 5.837694 5.213145 6.138038 3.043858 1.348692 7 N 7.582109 5.393513 5.327523 4.326647 2.190159 8 N 2.554929 5.224930 7.419584 2.754118 4.300709 9 N 9.328370 12.607634 13.079621 8.947882 9.990153 10 C 7.128821 5.889246 5.992241 3.938820 2.076760 11 C 6.571193 4.087164 4.971891 3.668141 1.348110 12 C 4.053215 3.015542 5.780523 2.424044 1.438167 13 C 4.016080 2.882121 4.876731 1.400714 2.470768 14 C 2.850397 2.983439 5.903707 2.437703 3.827634 15 C 3.745491 3.809492 5.661096 2.928731 5.016115 16 C 1.739049 4.189957 7.179653 2.931373 4.221015 17 C 1.716551 6.278759 9.534232 4.965542 5.831039 18 C 2.543337 6.297291 8.779859 4.057029 5.236708 19 C 8.188957 11.510454 12.199907 7.931823 9.008552 20 C 3.981806 7.574905 9.461157 4.720315 5.919258 21 C 4.704419 8.651273 10.793807 6.030645 6.884332 22 C 6.078431 9.876205 11.579565 6.911927 7.784593 23 C 6.764020 10.152854 11.168917 6.719940 7.844414 24 C 6.289856 9.255521 9.884158 5.571641 7.008164 25 C 4.972655 7.939252 8.960890 4.441092 5.999166 26 C 5.247146 2.379049 3.625395 2.349968 2.985505 27 C 6.422641 3.629744 2.350001 2.636671 3.581668 28 C 7.600033 4.087298 1.341352 4.023544 4.594075 29 C 7.835762 3.621492 2.352049 4.934772 5.084824 30 C 6.907932 2.348026 3.611055 4.787697 4.681666 31 C 5.575018 1.357956 4.070965 3.677104 3.673852 32 H 7.899370 6.962797 6.646111 4.665186 3.118336 33 H 6.783788 3.493025 4.684227 4.141749 2.136726 34 H 4.131790 4.777601 5.740643 0.974863 3.121126 35 H 2.848754 2.256475 6.239786 3.357782 4.123834 36 H 2.454878 7.189444 10.613479 6.027698 6.750761 37 H 4.430245 8.649021 11.312313 6.527563 7.123192 38 H 6.783423 10.735032 12.616810 7.930440 8.622655 39 H 7.116043 9.707388 9.733980 5.768178 7.353383 40 H 4.905878 7.328093 7.973079 3.604293 5.530305 41 H 6.566035 4.516081 2.597016 2.234536 3.670547 42 H 8.875118 4.510986 2.592019 5.978597 6.048030 43 H 7.342885 2.557705 4.511988 5.757628 5.425787 44 H 4.146648 2.310341 6.075963 3.361124 2.076675 45 H 3.446378 3.824443 6.738909 2.745752 2.037283 46 H 4.228183 4.648488 5.551545 2.575333 5.108316 47 H 3.523989 4.388863 6.639214 3.918400 5.933104 48 H 4.643333 3.487169 4.936382 3.313143 5.221202 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328587 6.299876 0.000000 9 N 8.950044 10.962980 7.600130 0.000000 10 C 1.321009 1.357891 5.594605 9.645187 0.000000 11 C 2.205730 1.317771 5.568959 11.110115 2.082092 12 C 2.418193 3.591940 3.338632 9.942008 3.454960 13 C 3.272306 4.321668 2.944715 9.934325 4.223077 14 C 4.572769 5.829164 2.471331 10.008567 5.664175 15 C 5.680297 6.807313 3.163364 10.317258 6.674008 16 C 4.636043 6.352219 1.302433 8.861711 5.892679 17 C 5.883489 7.934454 2.304470 7.741579 7.202665 18 C 5.085672 7.222040 1.375632 6.838516 6.376221 19 C 8.030028 10.111511 6.474542 1.142307 8.815106 20 C 5.438740 7.670174 2.454111 5.371789 6.630791 21 C 6.311303 8.576177 3.722616 4.812148 7.466027 22 C 7.025996 9.267871 4.866215 3.489652 8.056469 23 C 6.975094 9.139201 5.077247 2.571887 7.890620 24 C 6.189032 8.287285 4.238341 3.493610 7.096178 25 C 5.371760 7.513915 2.857834 4.816106 6.426441 26 C 4.015993 4.260323 4.406541 11.267519 4.595217 27 C 4.357223 4.244900 5.177687 11.435411 4.643560 28 C 5.441122 4.805747 6.533523 12.749802 5.489695 29 C 6.146305 5.339046 7.199775 13.836180 6.209597 30 C 5.909941 5.347106 6.670798 13.706685 6.172916 31 C 4.915301 4.833781 5.335888 12.486726 5.420354 32 H 2.098681 2.148339 6.199333 9.291162 1.081124 33 H 3.233189 2.146558 6.076220 12.072465 3.142764 34 H 3.103703 4.807855 1.935403 8.085775 4.177769 35 H 5.074666 6.119537 3.319239 10.910823 6.123081 36 H 6.742778 8.827720 3.347085 7.698160 8.051449 37 H 6.664282 8.908135 4.061503 5.619654 7.858667 38 H 7.841662 10.072924 5.827954 3.467891 8.843404 39 H 6.478643 8.430227 4.882341 3.475651 7.247246 40 H 5.007075 7.014818 2.507184 5.635560 6.027159 41 H 4.118256 4.243451 4.925943 10.627134 4.388069 42 H 7.088884 6.052811 8.276970 14.837158 7.027349 43 H 6.715004 6.067237 7.428469 14.617589 6.969738 44 H 3.253410 3.987919 4.074216 10.889419 4.125924 45 H 2.493411 4.192317 2.732896 9.132325 3.735537 46 H 5.545540 6.777796 2.968161 9.575432 6.505897 47 H 6.584141 7.818504 3.476858 10.520235 7.647018 48 H 6.031492 6.808037 4.164899 11.265373 6.877498 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304402 1.554896 0.000000 14 C 4.747890 2.550082 1.563661 0.000000 15 C 5.799634 3.915482 2.550961 1.532835 0.000000 16 C 5.398478 2.952430 2.506657 1.501464 2.481881 17 C 7.139924 4.728821 4.785113 3.914219 4.696227 18 C 6.566779 4.325365 4.233815 3.664234 4.351914 19 C 10.171001 8.883336 8.869673 8.897704 9.237523 20 C 7.241462 5.291286 5.235131 4.919440 5.471103 21 C 8.213012 6.310548 6.467992 6.131511 6.771420 22 C 9.070636 7.388395 7.531188 7.326501 7.879040 23 C 9.064695 7.594737 7.571149 7.521793 7.911845 24 C 8.189658 6.770286 6.549370 6.575049 6.837067 25 C 7.235499 5.579426 5.299290 5.214837 5.529594 26 C 3.193641 2.500485 1.520109 2.535429 3.005846 27 C 3.505054 3.549060 2.527364 3.634946 3.696363 28 C 4.156028 4.682150 3.803578 4.789654 4.712315 29 C 4.520878 5.038525 4.344053 5.137993 5.153591 30 C 4.277727 4.361763 3.843301 4.427338 4.681234 31 C 3.628502 3.091627 2.556922 3.118295 3.634359 32 H 3.125427 4.440461 5.149442 6.561017 7.512672 33 H 1.080963 2.858915 3.495183 4.821291 5.814928 34 H 4.215149 2.625058 1.921640 2.517486 3.105581 35 H 4.912269 2.757081 2.171616 1.093878 2.160375 36 H 8.063453 5.684057 5.844458 4.953098 5.701481 37 H 8.460007 6.447794 6.752175 6.297085 7.059287 38 H 9.903344 8.242097 8.490572 8.261621 8.866931 39 H 8.439352 7.244009 6.900897 7.053205 7.171711 40 H 6.699521 5.113469 4.592593 4.584423 4.738302 41 H 3.752502 3.784743 2.716785 3.877887 3.845726 42 H 5.346205 6.082841 5.428260 6.192949 6.127405 43 H 4.970950 5.045132 4.692788 5.099394 5.394500 44 H 2.759460 1.091477 2.191812 2.837816 4.246151 45 H 3.315837 1.091664 2.183756 2.738537 4.175289 46 H 5.931346 4.199239 2.760661 2.162460 1.092017 47 H 6.775591 4.719232 3.508388 2.175912 1.093365 48 H 5.770919 4.236026 2.811583 2.171046 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227126 1.371373 0.000000 19 C 7.728621 6.613012 5.696230 0.000000 20 C 3.589440 2.535854 1.466878 4.229494 0.000000 21 C 4.716647 3.035290 2.501083 3.718272 1.402041 22 C 5.971165 4.412267 3.772024 2.451974 2.423565 23 C 6.315832 5.208283 4.266669 1.429582 2.799916 24 C 5.529536 4.940268 3.758716 2.453707 2.423163 25 C 4.145841 3.758095 2.480768 3.720570 1.401790 26 C 3.850947 6.218225 5.724561 10.231899 6.719669 27 C 4.874091 7.224544 6.535309 10.465460 7.335744 28 C 6.135479 8.524737 7.894769 11.801588 8.721279 29 C 6.577660 8.974757 8.533196 12.848513 9.512162 30 C 5.862120 8.191573 7.934875 12.667621 9.052215 31 C 4.509260 6.818685 6.572914 11.426066 7.716742 32 H 6.666065 7.780564 6.865164 8.555556 6.899858 33 H 5.689377 7.583472 7.137578 11.105815 7.960812 34 H 2.466921 4.186193 3.162085 7.043179 3.747593 35 H 2.120463 4.265961 4.329905 9.786602 5.693243 36 H 3.493618 1.080801 2.212822 6.609136 2.938497 37 H 4.822713 2.750478 2.726348 4.586679 2.160801 38 H 6.864040 5.083240 4.650521 2.668524 3.409669 39 H 6.173673 5.880377 4.631001 2.672021 3.408937 40 H 3.759131 4.020261 2.676316 4.598480 2.149763 41 H 4.895928 7.126602 6.261024 9.699887 6.873247 42 H 7.646472 10.046788 9.613977 13.865943 10.585830 43 H 6.503830 8.747436 8.633245 13.560608 9.826190 44 H 3.391093 5.110457 4.976075 9.816358 6.080220 45 H 2.538442 3.851274 3.471635 8.058546 4.408908 46 H 2.756617 4.809276 4.181244 8.532206 5.063661 47 H 2.706577 4.537512 4.425038 9.432576 5.599237 48 H 3.435126 5.729328 5.403203 10.202341 6.511190 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789155 2.426588 1.401385 0.000000 25 C 2.415670 2.790498 2.412788 1.386545 0.000000 26 C 7.976887 9.013263 8.974479 7.878064 6.674817 27 C 8.648449 9.548066 9.309313 8.102681 7.029354 28 C 10.034860 10.933415 10.671153 9.444916 8.397432 29 C 10.789438 11.789065 11.654671 10.483091 9.352568 30 C 10.266417 11.368372 11.397133 10.317912 9.095796 31 C 8.908338 10.036079 10.125588 9.096180 7.840131 32 H 7.636090 8.050422 7.778495 7.045509 6.576975 33 H 8.968076 9.908844 9.951449 9.050669 8.016463 34 H 5.061199 5.945699 5.793777 4.687515 3.508078 35 H 6.794906 8.062259 8.387395 7.527256 6.153514 36 H 2.941112 4.260737 5.276560 5.282254 4.283305 37 H 1.085929 2.136982 3.392451 3.874759 3.403110 38 H 2.151521 1.085299 2.155803 3.407495 3.875724 39 H 3.874441 3.407818 2.155226 1.085321 2.151482 40 H 3.396131 3.875229 3.398735 2.147574 1.084777 41 H 8.202443 8.985914 8.615231 7.357776 6.387811 42 H 11.868633 12.856126 12.693073 11.502239 10.394721 43 H 10.993938 12.148735 12.261251 11.227931 9.972458 44 H 7.022031 8.176087 8.500733 7.741008 6.514142 45 H 5.322742 6.427491 6.748376 6.052450 4.867260 46 H 6.428928 7.406940 7.269703 6.099515 4.872551 47 H 6.816201 7.962749 8.092824 7.105290 5.794788 48 H 7.825780 8.918585 8.900711 7.774623 6.497827 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571930 5.487416 6.306306 7.116213 7.182222 33 H 2.989315 3.376979 3.751062 3.807185 3.456295 34 H 3.193782 3.607885 4.995341 5.875796 5.633257 35 H 2.757299 4.045221 5.007548 5.056770 4.096082 36 H 7.272271 8.299799 9.595341 10.015192 9.187395 37 H 8.270751 9.083524 10.455637 11.094949 10.447225 38 H 9.986936 10.564582 11.950269 12.776630 12.311772 39 H 8.111481 8.151208 9.439496 10.571111 10.547830 40 H 5.867616 6.110838 7.457730 8.460237 8.292120 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711110 3.937655 4.861640 4.910545 3.989977 45 H 3.451622 4.469071 5.685094 6.099249 5.399201 46 H 3.329324 3.690759 4.799118 5.505122 5.269623 47 H 4.014952 4.757344 5.694872 6.019861 5.451305 48 H 2.667977 3.212448 3.980585 4.301706 3.905977 31 32 33 34 35 31 C 0.000000 32 H 6.463194 0.000000 33 H 3.022498 4.157389 0.000000 34 H 4.431274 4.800560 4.800470 0.000000 35 H 2.815077 7.094894 4.787319 3.515903 0.000000 36 H 7.816734 8.575889 8.517922 5.223338 5.213513 37 H 9.066829 8.097285 9.155836 5.586644 6.807301 38 H 10.965633 8.790920 10.749725 6.965966 8.935874 39 H 9.403098 7.107038 9.317477 4.984042 8.066999 40 H 7.093391 6.253482 7.431184 2.742731 5.604577 41 H 3.370408 5.086226 3.914434 3.164240 4.529038 42 H 3.392302 7.889412 4.569371 6.930108 6.067410 43 H 2.136292 7.998669 4.032690 6.554404 4.565049 44 H 2.767159 5.160393 2.733521 3.624457 2.602153 45 H 4.082679 4.580702 3.813247 2.537476 3.037220 46 H 4.264759 7.234251 6.100288 2.667508 3.062577 47 H 4.444945 8.479187 6.765122 3.926268 2.525903 48 H 3.092710 7.761507 5.618076 3.760734 2.483251 36 37 38 39 40 36 H 0.000000 37 H 2.331072 0.000000 38 H 4.731194 2.467717 0.000000 39 H 6.296141 4.959985 4.299969 0.000000 40 H 4.746644 4.296855 4.960475 2.483257 0.000000 41 H 8.201770 8.749314 10.023398 7.304360 5.427815 42 H 11.083642 12.179518 13.847789 11.548868 9.483157 43 H 9.694011 11.090597 13.060869 11.510401 9.209628 44 H 5.999608 7.018946 8.976748 8.268297 6.087455 45 H 4.752397 5.403422 7.238078 6.644012 4.580165 46 H 5.825277 6.874979 8.440188 6.318783 3.973584 47 H 5.436898 7.020016 8.906513 7.509722 5.107884 48 H 6.734053 8.116881 9.917039 8.030822 5.641904 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423716 5.905349 4.471902 0.000000 45 H 4.544733 7.154065 6.047145 1.775764 0.000000 46 H 3.528947 6.471870 6.104953 4.763979 4.384933 47 H 4.924642 6.946456 6.033004 4.946462 4.832042 48 H 3.565920 5.209369 4.607679 4.432787 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344423 0.0740726 0.0661372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9294415818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8750946825 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000228 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002786 0.000005496 -0.000028646 2 9 0.000002153 0.000000837 -0.000004364 3 9 0.000007248 -0.000000198 -0.000003857 4 8 0.000001742 0.000004023 -0.000012954 5 7 0.000004076 0.000003425 0.000002190 6 7 -0.000001007 0.000002901 -0.000004503 7 7 0.000005679 0.000003998 0.000001120 8 7 -0.000005753 0.000011630 0.000003870 9 7 0.035484433 -0.020811012 0.031760984 10 6 -0.000003268 0.000001151 -0.000000930 11 6 -0.000004161 -0.000003242 0.000004346 12 6 -0.000005745 -0.000004276 0.000002104 13 6 -0.000001572 -0.000010231 0.000001598 14 6 0.000001274 -0.000006245 -0.000000519 15 6 -0.000001577 0.000004224 -0.000003561 16 6 -0.000023621 0.000007797 -0.000000319 17 6 0.000028549 -0.000006988 -0.000005192 18 6 -0.000042186 0.000007517 -0.000007273 19 6 -0.034528037 0.020253949 -0.030906533 20 6 0.000093220 -0.000048650 0.000083895 21 6 -0.000079317 0.000052066 -0.000152786 22 6 0.000460967 -0.000214075 -0.000206629 23 6 -0.001132758 0.000663780 -0.001017719 24 6 -0.000087270 -0.000008462 0.000546426 25 6 -0.000144466 0.000077850 -0.000052168 26 6 0.000004210 0.000002248 0.000003244 27 6 -0.000000754 0.000001376 -0.000001233 28 6 -0.000005954 0.000002358 0.000004216 29 6 0.000002156 -0.000000135 -0.000000492 30 6 -0.000000415 0.000000337 0.000000135 31 6 -0.000001830 -0.000000061 0.000001208 32 1 -0.000001037 0.000001226 0.000001186 33 1 -0.000000996 0.000000120 0.000000864 34 1 -0.000005152 -0.000004543 0.000014953 35 1 0.000002814 0.000002047 0.000001373 36 1 0.000003227 -0.000001538 -0.000003858 37 1 -0.000013716 0.000006615 -0.000014404 38 1 -0.000011211 0.000002294 0.000018188 39 1 0.000014698 -0.000004083 -0.000013665 40 1 -0.000014739 0.000006669 -0.000006582 41 1 0.000000023 0.000000672 0.000001834 42 1 0.000000888 0.000000640 0.000000008 43 1 0.000000216 -0.000000143 -0.000000364 44 1 0.000000026 -0.000000477 -0.000001059 45 1 -0.000002164 -0.000001527 -0.000001546 46 1 0.000000858 -0.000000420 0.000000881 47 1 0.000001184 0.000000650 0.000000328 48 1 0.000001850 -0.000001591 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035484433 RMS 0.006045016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971297 RMS 0.003224556 Search for a local minimum. Step number 212 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313776 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86057 -0.00001 0.00000 -0.00001 -0.00001 1.86056 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91486 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89025 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91558 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93359 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14719 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99053 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10781 A52 2.09499 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10442 0.00000 0.00000 0.00000 0.00000 -3.10442 D5 1.19029 -0.00000 0.00000 -0.00000 -0.00000 1.19029 D6 -0.92778 0.00000 0.00000 0.00000 0.00000 -0.92778 D7 -3.03127 -0.00000 0.00000 -0.00000 -0.00000 -3.03127 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 -0.00000 0.00000 -0.00000 -0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10626 D14 -1.58765 0.00000 0.00000 0.00000 0.00000 -1.58765 D15 2.55536 0.00000 0.00000 0.00000 0.00000 2.55536 D16 0.50310 0.00000 0.00000 0.00000 0.00000 0.50310 D17 1.42468 0.00000 0.00000 0.00000 0.00000 1.42468 D18 -0.71550 0.00000 0.00000 0.00000 0.00000 -0.71550 D19 -2.76776 0.00000 0.00000 0.00000 0.00000 -2.76776 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02025 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02713 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99813 -0.00000 0.00000 -0.00000 -0.00000 0.99813 D55 3.09738 -0.00000 0.00000 -0.00000 -0.00000 3.09737 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08687 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99885 -0.00000 0.00000 -0.00000 -0.00000 0.99885 D63 2.33662 0.00001 0.00000 0.00001 0.00001 2.33663 D64 -0.80255 0.00001 0.00000 0.00001 0.00001 -0.80254 D65 -1.81485 0.00000 0.00000 0.00000 0.00000 -1.81484 D66 1.32916 0.00000 0.00000 0.00000 0.00000 1.32917 D67 0.27407 0.00001 0.00000 0.00001 0.00001 0.27407 D68 -2.86511 0.00001 0.00000 0.00001 0.00001 -2.86510 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09578 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84715 0.00000 0.00000 0.00000 0.00000 2.84715 D74 -0.29390 0.00000 0.00000 0.00000 0.00000 -0.29390 D75 -0.30922 0.00000 0.00000 0.00000 0.00000 -0.30921 D76 2.83291 0.00000 0.00000 0.00000 0.00000 2.83292 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13781 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11081 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00309 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09507 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998276 7.962197 6.676401 2 9 0 -2.063618 10.764506 2.812270 3 9 0 2.428555 9.543532 0.019460 4 8 0 1.047120 8.399536 4.456244 5 7 0 1.088648 11.116494 5.117339 6 7 0 2.051366 10.815057 6.012480 7 7 0 2.795237 12.356656 4.528811 8 7 0 -0.522786 7.365135 6.468801 9 7 0 3.816684 4.331918 11.958799 10 6 0 3.048427 11.586804 5.618347 11 6 0 1.553356 12.025986 4.237413 12 6 0 -0.156392 10.396628 5.118943 13 6 0 -0.093857 9.162080 4.175715 14 6 0 -1.386191 8.299213 4.349955 15 6 0 -1.354144 7.073080 3.430635 16 6 0 -1.511857 7.858353 5.779725 17 6 0 -2.203318 7.295788 8.044076 18 6 0 -0.885487 7.047483 7.757178 19 6 0 3.018822 4.800044 11.244453 20 6 0 0.115788 6.480852 8.667234 21 6 0 -0.086418 6.464898 10.054452 22 6 0 0.860277 5.912807 10.902553 23 6 0 2.039284 5.370285 10.372059 24 6 0 2.256645 5.392055 8.988009 25 6 0 1.301390 5.943210 8.147517 26 6 0 0.035719 9.647545 2.741048 27 6 0 1.180486 9.352611 2.001478 28 6 0 1.317677 9.841444 0.709703 29 6 0 0.344561 10.630162 0.110823 30 6 0 -0.802644 10.932049 0.838674 31 6 0 -0.936612 10.440074 2.127696 32 1 0 3.993737 11.599065 6.142815 33 1 0 0.957531 12.408749 3.420733 34 1 0 0.910650 8.008311 5.338679 35 1 0 -2.250735 8.921081 4.100132 36 1 0 -2.741674 7.100274 8.960631 37 1 0 -0.982628 6.908160 10.478220 38 1 0 0.702671 5.905478 11.976332 39 1 0 3.172644 4.974514 8.582363 40 1 0 1.461674 5.957629 7.074742 41 1 0 1.963222 8.752652 2.448963 42 1 0 0.489073 10.996844 -0.899704 43 1 0 -1.595760 11.543850 0.421546 44 1 0 -0.966443 11.065651 4.823057 45 1 0 -0.324880 10.071824 6.147459 46 1 0 -0.460895 6.479590 3.636494 47 1 0 -2.237526 6.447972 3.586598 48 1 0 -1.328457 7.382886 2.382605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863951 0.000000 3 F 8.733039 5.428644 0.000000 4 O 4.635255 4.239389 4.785618 0.000000 5 N 5.392885 3.920972 5.500721 2.796540 0.000000 6 N 5.837678 5.213155 6.138023 3.043866 1.348690 7 N 7.582098 5.393508 5.327510 4.326660 2.190163 8 N 2.554923 5.224950 7.419556 2.754083 4.300682 9 N 9.355551 12.633887 13.100978 8.972421 10.013901 10 C 7.128806 5.889248 5.992222 3.938832 2.076760 11 C 6.571179 4.087158 4.971888 3.668147 1.348110 12 C 4.053200 3.015557 5.780523 2.424044 1.438171 13 C 4.016067 2.882136 4.876733 1.400713 2.470771 14 C 2.850394 2.983463 5.903711 2.437696 3.827633 15 C 3.745490 3.809508 5.661100 2.928724 5.016114 16 C 1.739038 4.189983 7.179646 2.931355 4.221003 17 C 1.716565 6.278798 9.534204 4.965495 5.831005 18 C 2.543356 6.297330 8.779830 4.056992 5.236680 19 C 8.189737 11.511199 12.200392 7.932448 9.009142 20 C 3.981858 7.574965 9.461125 4.720293 5.919239 21 C 4.704471 8.651308 10.793707 6.030561 6.884272 22 C 6.078552 9.876276 11.579437 6.911847 7.784550 23 C 6.764089 10.152922 11.168877 6.719942 7.844406 24 C 6.289942 9.255682 9.884290 5.571785 7.008246 25 C 4.972687 7.939334 8.960922 4.441136 5.999175 26 C 5.247144 2.379052 3.625400 2.349969 2.985503 27 C 6.422632 3.629743 2.350005 2.636667 3.581663 28 C 7.600033 4.087296 1.341356 4.023539 4.594069 29 C 7.835777 3.621490 2.352051 4.934771 5.084820 30 C 6.907957 2.348022 3.611057 4.787698 4.681665 31 C 5.575038 1.357954 4.070970 3.677108 3.673853 32 H 7.899353 6.962799 6.646088 4.665198 3.118336 33 H 6.783775 3.493007 4.684232 4.141751 2.136724 34 H 4.131746 4.777617 5.740647 0.974871 3.121134 35 H 2.848760 2.256506 6.239798 3.357777 4.123836 36 H 2.454885 7.189485 10.613449 6.027648 6.750724 37 H 4.430312 8.649088 11.312250 6.527501 7.123152 38 H 6.783537 10.735108 12.616691 7.930366 8.622613 39 H 7.116123 9.707544 9.734110 5.768318 7.353458 40 H 4.905927 7.328193 7.973115 3.604344 5.530322 41 H 6.566011 4.516081 2.597020 2.234526 3.670539 42 H 8.875136 4.510982 2.592020 5.978595 6.048026 43 H 7.342921 2.557700 4.511990 5.757631 5.425786 44 H 4.146644 2.310355 6.075968 3.361124 2.076676 45 H 3.446353 3.824461 6.738907 2.745749 2.037288 46 H 4.228175 4.648502 5.551540 2.575324 5.108314 47 H 3.523990 4.388882 6.639222 3.918390 5.933102 48 H 4.643338 3.487181 4.936394 3.313143 5.221207 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328562 6.299851 0.000000 9 N 8.972522 10.983828 7.627023 0.000000 10 C 1.321009 1.357890 5.594580 9.665657 0.000000 11 C 2.205726 1.317773 5.568931 11.132885 2.082090 12 C 2.418199 3.591947 3.338609 9.967430 3.454966 13 C 3.272311 4.321674 2.944695 9.959878 4.223082 14 C 4.572773 5.829166 2.471330 10.035130 5.664177 15 C 5.680300 6.807315 3.163369 10.343162 6.674011 16 C 4.636036 6.352210 1.302440 8.888759 5.892672 17 C 5.883448 7.934420 2.304449 7.768526 7.202624 18 C 5.085636 7.222009 1.375635 6.865735 6.376184 19 C 8.030560 10.111984 6.475302 1.168766 8.815558 20 C 5.438705 7.670141 2.454148 5.398976 6.630749 21 C 6.311223 8.576097 3.722598 4.838424 7.465936 22 C 7.025921 9.267786 4.866239 3.514997 8.056369 23 C 6.975071 9.139168 5.077308 2.599058 7.890580 24 C 6.189092 8.287351 4.238478 3.518977 7.096228 25 C 5.371754 7.513914 2.857897 4.842400 6.426429 26 C 4.015990 4.260319 4.406525 11.292409 4.595213 27 C 4.357213 4.244893 5.177660 11.458845 4.643550 28 C 5.441109 4.805733 6.533500 12.772708 5.489678 29 C 6.146293 5.339028 7.199762 13.859944 6.209579 30 C 5.909934 5.347090 6.670796 13.731609 6.172902 31 C 4.915300 4.833771 5.335887 12.512153 5.420348 32 H 2.098681 2.148337 6.199308 9.309589 1.081124 33 H 3.233185 2.146560 6.076191 12.095806 3.142761 34 H 3.103717 4.807875 1.935352 8.110911 4.177789 35 H 5.074671 6.119541 3.319241 10.937670 6.123085 36 H 6.742732 8.827682 3.347063 7.724304 8.051403 37 H 6.664217 8.908077 4.061493 5.644690 7.858593 38 H 7.841587 10.072840 5.827971 3.489051 8.843304 39 H 6.478696 8.430287 4.882461 3.496861 7.247289 40 H 5.007069 7.014820 2.507253 5.660655 6.027145 41 H 4.118244 4.243450 4.925904 10.649656 4.388061 42 H 7.088871 6.052790 8.276957 14.860529 7.027328 43 H 6.714999 6.067219 7.428474 14.642906 6.969725 44 H 3.253412 3.987921 4.074202 10.915139 4.125926 45 H 2.493423 4.192328 2.732873 9.158097 3.735549 46 H 5.545542 6.777797 2.968162 9.600570 6.505899 47 H 6.584142 7.818505 3.476868 10.546321 7.647019 48 H 6.031500 6.808043 4.164903 11.290898 6.877505 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304403 1.554896 0.000000 14 C 4.747887 2.550078 1.563657 0.000000 15 C 5.799631 3.915478 2.550958 1.532834 0.000000 16 C 5.398465 2.952416 2.506646 1.501463 2.481885 17 C 7.139891 4.728796 4.785089 3.914216 4.696225 18 C 6.566750 4.325349 4.233801 3.664246 4.351927 19 C 10.171551 8.884009 8.870354 8.898450 9.238251 20 C 7.241438 5.291290 5.235138 4.919479 5.471143 21 C 8.212947 6.310518 6.467950 6.131508 6.771408 22 C 9.070579 7.388397 7.531168 7.326533 7.879052 23 C 9.064676 7.594758 7.571174 7.521850 7.911904 24 C 8.189739 6.770390 6.549513 6.575208 6.837255 25 C 7.235507 5.579455 5.299344 5.214913 5.529687 26 C 3.193635 2.500483 1.520111 2.535431 3.005848 27 C 3.505049 3.549057 2.527362 3.634944 3.696363 28 C 4.156020 4.682148 3.803578 4.789657 4.712318 29 C 4.520868 5.038528 4.344057 5.138002 5.153599 30 C 4.277717 4.361768 3.843308 4.427352 4.681245 31 C 3.628493 3.091633 2.556930 3.118308 3.634368 32 H 3.125425 4.440466 5.149448 6.561021 7.512676 33 H 1.080963 2.858911 3.495179 4.821283 5.814921 34 H 4.215160 2.625057 1.921641 2.517474 3.105573 35 H 4.912269 2.757079 2.171615 1.093877 2.160372 36 H 8.063418 5.684030 5.844432 4.953092 5.701477 37 H 8.459966 6.447784 6.752157 6.297104 7.059297 38 H 9.903290 8.242100 8.490556 8.261655 8.866946 39 H 8.439428 7.244107 6.901035 7.053359 7.171896 40 H 6.699537 5.113512 4.592661 4.584519 4.738415 41 H 3.752500 3.784735 2.716777 3.877878 3.845719 42 H 5.346195 6.082845 5.428264 6.192959 6.127414 43 H 4.970938 5.045140 4.692796 5.099410 5.394514 44 H 2.759458 1.091477 2.191812 2.837815 4.246148 45 H 3.315840 1.091664 2.183753 2.738530 4.175282 46 H 5.931342 4.199234 2.760657 2.162458 1.092017 47 H 6.775587 4.719225 3.508383 2.175909 1.093365 48 H 5.770922 4.236028 2.811585 2.171050 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227144 1.371365 0.000000 19 C 7.729395 6.613766 5.696990 0.000000 20 C 3.589491 2.535882 1.466910 4.230222 0.000000 21 C 4.716659 3.035334 2.501076 3.718919 1.401967 22 C 5.971225 4.412385 3.772077 2.452438 2.423549 23 C 6.315901 5.208333 4.266717 1.430294 2.799932 24 C 5.529676 4.940292 3.758774 2.454166 2.423148 25 C 4.145909 3.758077 2.480769 3.721211 1.401719 26 C 3.850942 6.218211 5.724553 10.232549 6.719675 27 C 4.874081 7.224516 6.535284 10.466037 7.335726 28 C 6.135474 8.524717 7.894749 11.802143 8.721263 29 C 6.577664 8.974755 8.533192 12.849112 9.512165 30 C 5.862131 8.191586 7.934886 12.668280 9.052239 31 C 4.509269 6.818697 6.572926 11.426752 7.716771 32 H 6.666058 7.780519 6.865122 8.555925 6.899803 33 H 5.689361 7.583444 7.137552 11.106391 7.960796 34 H 2.466890 4.186126 3.162030 7.043829 3.747561 35 H 2.120463 4.265971 4.329925 9.787364 5.693291 36 H 3.493608 1.080799 2.212807 6.609858 2.938512 37 H 4.822738 2.750527 2.726337 4.587250 2.160735 38 H 6.864094 5.083343 4.650557 2.668743 3.409636 39 H 6.173804 5.880394 4.631043 2.672232 3.408905 40 H 3.759216 4.020254 2.676315 4.599044 2.149698 41 H 4.895908 7.126555 6.260981 9.700414 6.873207 42 H 7.646477 10.046789 9.613973 13.866525 10.585832 43 H 6.503846 8.747463 8.633267 13.561291 9.826226 44 H 3.391084 5.110449 4.976073 9.817051 6.080239 45 H 2.538424 3.851241 3.471616 8.059240 4.408915 46 H 2.756619 4.809261 4.181246 8.532898 5.063686 47 H 2.706580 4.537519 4.425061 9.433325 5.599289 48 H 3.435132 5.729330 5.403217 10.203052 6.511227 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788950 2.426212 1.401183 0.000000 25 C 2.415485 2.790291 2.412740 1.386619 0.000000 26 C 7.976843 9.013231 8.974494 7.878213 6.674873 27 C 8.648370 9.547980 9.309300 8.102823 7.029397 28 C 10.034783 10.933325 10.671134 9.445056 8.397474 29 C 10.789389 11.789014 11.654671 10.483238 9.352620 30 C 10.266400 11.368366 11.397157 10.318064 9.095859 31 C 8.908328 10.036089 10.125623 9.096334 7.840197 32 H 7.635983 8.050293 7.778438 7.045537 6.576949 33 H 8.968022 9.908802 9.951437 9.050760 8.016478 34 H 5.061104 5.945617 5.793781 4.687655 3.508118 35 H 6.794926 8.062322 8.387459 7.527406 6.153586 36 H 2.941179 4.260891 5.276604 5.282231 4.283260 37 H 1.085934 2.137074 3.392385 3.874557 3.402945 38 H 2.151567 1.085309 2.155611 3.407127 3.875527 39 H 3.874246 3.407450 2.155030 1.085331 2.151525 40 H 3.395965 3.875025 3.398662 2.147660 1.084779 41 H 8.202334 8.985788 8.615198 7.357909 6.387840 42 H 11.868582 12.856068 12.693067 11.502384 10.394772 43 H 10.993941 12.148756 12.261287 11.228085 9.972526 44 H 7.022027 8.176123 8.500765 7.741112 6.514177 45 H 5.322722 6.427514 6.748406 6.052540 4.867282 46 H 6.428891 7.406913 7.269752 6.099711 4.872647 47 H 6.816208 7.962788 8.092898 7.105476 5.794885 48 H 7.825765 8.918588 8.900765 7.774814 6.497921 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571926 5.487405 6.306286 7.116192 7.182207 33 H 2.989307 3.376977 3.751059 3.807178 3.456282 34 H 3.193788 3.607889 4.995345 5.875802 5.633264 35 H 2.757305 4.045224 5.007559 5.056788 4.096104 36 H 7.272256 8.299769 9.595320 10.015191 9.187411 37 H 8.270737 9.083476 10.455596 11.094938 10.447244 38 H 9.986910 10.564504 11.950189 12.776588 12.311776 39 H 8.111626 8.151348 9.439634 10.571254 10.547979 40 H 5.867685 6.110890 7.457780 8.460300 8.292197 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711108 3.937653 4.861642 4.910552 3.989985 45 H 3.451619 4.469066 5.685091 6.099251 5.399208 46 H 3.329323 3.690753 4.799113 5.505122 5.269627 47 H 4.014955 4.757345 5.694878 6.019875 5.451322 48 H 2.667985 3.212455 3.980595 4.301719 3.905990 31 32 33 34 35 31 C 0.000000 32 H 6.463187 0.000000 33 H 3.022483 4.157387 0.000000 34 H 4.431283 4.800581 4.800477 0.000000 35 H 2.815096 7.094898 4.787315 3.515893 0.000000 36 H 7.816746 8.575837 8.517893 5.223269 5.213521 37 H 9.066851 8.097193 9.155808 5.586565 6.807345 38 H 10.965649 8.790790 10.749687 6.965888 8.935938 39 H 9.403248 7.107058 9.317565 4.984177 8.067144 40 H 7.093473 6.253450 7.431211 2.742779 5.604670 41 H 3.370407 5.086217 3.914435 3.164239 4.529035 42 H 3.392303 7.889386 4.569366 6.930114 6.067429 43 H 2.136292 7.998653 4.032675 6.554413 4.565075 44 H 2.767166 5.160395 2.733514 3.624455 2.602154 45 H 4.082685 4.580714 3.813244 2.537468 3.037214 46 H 4.264764 7.234254 6.100280 2.667501 3.062574 47 H 4.444957 8.479189 6.765113 3.926252 2.525897 48 H 3.092721 7.761514 5.618074 3.760736 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.331144 0.000000 38 H 4.731333 2.467781 0.000000 39 H 6.296119 4.959793 4.299592 0.000000 40 H 4.746614 4.296717 4.960281 2.483315 0.000000 41 H 8.201720 8.749236 10.023280 7.304493 5.427848 42 H 11.083645 12.179507 13.847741 11.549009 9.483218 43 H 9.694042 11.090637 13.060900 11.510551 9.209711 44 H 5.999598 7.018964 8.976786 8.268396 6.087505 45 H 4.752361 5.403415 7.238098 6.644095 4.580199 46 H 5.825259 6.874962 8.440166 6.318978 3.973697 47 H 5.436901 7.020043 8.906554 7.509906 5.108001 48 H 6.734054 8.116893 9.917047 8.031013 5.642016 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905357 4.471913 0.000000 45 H 4.544722 7.154068 6.047154 1.775763 0.000000 46 H 3.528935 6.471870 6.104960 4.763976 4.384928 47 H 4.924636 6.946472 6.033024 4.946457 4.832031 48 H 3.565924 5.209381 4.607692 4.432789 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342956 0.0740185 0.0660845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0431667106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9888007597 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001551 -0.000010264 0.000004462 2 9 -0.000000705 -0.000001051 0.000000599 3 9 -0.000000620 0.000001469 0.000001870 4 8 -0.000002834 -0.000006296 0.000001247 5 7 -0.000002983 0.000000920 0.000001176 6 7 0.000000142 -0.000001881 0.000000397 7 7 -0.000002839 -0.000000091 0.000000813 8 7 0.000002077 -0.000001178 -0.000000510 9 7 -0.009857482 0.005782728 -0.008823357 10 6 -0.000000393 0.000000678 0.000001399 11 6 -0.000000423 0.000002356 0.000000141 12 6 0.000000521 -0.000000393 0.000000253 13 6 0.000003042 -0.000000840 -0.000000752 14 6 -0.000000297 -0.000002680 -0.000003104 15 6 -0.000003430 -0.000001414 -0.000000404 16 6 0.000008234 -0.000000674 0.000000202 17 6 -0.000006810 0.000005332 0.000001923 18 6 0.000011141 -0.000005418 0.000000609 19 6 0.009591051 -0.005626493 0.008587239 20 6 -0.000025733 0.000014568 -0.000023346 21 6 0.000019001 -0.000020165 0.000041471 22 6 -0.000128628 0.000059762 0.000057376 23 6 0.000314347 -0.000184433 0.000283005 24 6 0.000024304 0.000002614 -0.000151475 25 6 0.000042999 -0.000015746 0.000015118 26 6 0.000000966 0.000001733 0.000000015 27 6 0.000000555 -0.000000579 0.000000356 28 6 0.000002741 0.000000338 -0.000000665 29 6 0.000000247 0.000000464 0.000000301 30 6 0.000000641 -0.000000132 -0.000000188 31 6 0.000000795 -0.000000273 -0.000000610 32 1 -0.000001272 0.000001196 0.000001269 33 1 -0.000000837 0.000000763 0.000000633 34 1 0.000003918 0.000006191 -0.000001641 35 1 0.000002275 0.000003470 0.000001518 36 1 -0.000001419 -0.000000147 0.000000125 37 1 0.000002393 -0.000003911 0.000003515 38 1 0.000001891 -0.000001369 -0.000005220 39 1 -0.000003575 0.000002177 0.000004363 40 1 0.000004392 -0.000002344 0.000001947 41 1 0.000001044 0.000001058 0.000000165 42 1 0.000000879 0.000000583 0.000000323 43 1 0.000000398 -0.000000198 -0.000000214 44 1 -0.000000690 -0.000000865 -0.000001473 45 1 -0.000000974 0.000001464 0.000000676 46 1 0.000001015 -0.000000281 -0.000000336 47 1 0.000000913 -0.000000796 -0.000001587 48 1 0.000001572 0.000000045 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857482 RMS 0.001679357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438074 RMS 0.000895810 Search for a local minimum. Step number 213 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313818 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04994 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86056 0.00000 0.00000 0.00000 0.00000 1.86057 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14719 -0.00000 0.00000 -0.00001 -0.00001 2.14718 A41 2.15488 0.00000 0.00000 0.00001 0.00001 2.15489 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10781 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14021 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10442 -0.00000 0.00000 -0.00000 -0.00000 -3.10443 D5 1.19029 -0.00000 0.00000 -0.00001 -0.00001 1.19028 D6 -0.92778 -0.00000 0.00000 -0.00001 -0.00001 -0.92780 D7 -3.03127 -0.00000 0.00000 -0.00001 -0.00001 -3.03128 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 0.00000 0.00000 0.00000 0.00000 -3.03827 D13 0.10626 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58765 0.00000 0.00000 0.00001 0.00001 -1.58765 D15 2.55536 0.00000 0.00000 0.00001 0.00001 2.55536 D16 0.50310 0.00000 0.00000 0.00001 0.00001 0.50310 D17 1.42468 0.00000 0.00000 0.00000 0.00000 1.42468 D18 -0.71550 0.00000 0.00000 0.00000 0.00000 -0.71550 D19 -2.76776 0.00000 0.00000 0.00000 0.00000 -2.76776 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13226 0.00000 0.00000 0.00000 0.00000 3.13227 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99813 0.00000 0.00000 0.00000 0.00000 0.99813 D55 3.09737 0.00000 0.00000 0.00001 0.00001 3.09738 D56 -1.08687 0.00000 0.00000 0.00000 0.00000 -1.08686 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10010 D62 0.99885 0.00000 0.00000 0.00000 0.00000 0.99885 D63 2.33663 0.00001 0.00000 0.00002 0.00002 2.33665 D64 -0.80254 0.00000 0.00000 0.00001 0.00001 -0.80253 D65 -1.81484 0.00001 0.00000 0.00002 0.00002 -1.81482 D66 1.32917 0.00000 0.00000 0.00001 0.00001 1.32918 D67 0.27407 0.00001 0.00000 0.00002 0.00002 0.27409 D68 -2.86510 0.00000 0.00000 0.00001 0.00001 -2.86509 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09578 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84715 0.00001 0.00000 0.00002 0.00002 2.84717 D74 -0.29390 0.00001 0.00000 0.00002 0.00002 -0.29388 D75 -0.30921 0.00001 0.00000 0.00002 0.00002 -0.30919 D76 2.83292 0.00001 0.00000 0.00002 0.00002 2.83294 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13781 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11081 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00309 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033034 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997732 7.961719 6.677009 2 9 0 -2.063540 10.764124 2.812874 3 9 0 2.428445 9.543466 0.019628 4 8 0 1.047497 8.399353 4.456537 5 7 0 1.088908 11.116305 5.117648 6 7 0 2.051722 10.814911 6.012703 7 7 0 2.795372 12.356570 4.528987 8 7 0 -0.522208 7.364835 6.469236 9 7 0 3.799203 4.342750 11.942296 10 6 0 3.048703 11.586721 5.618492 11 6 0 1.553486 12.025834 4.237690 12 6 0 -0.156084 10.396365 5.119356 13 6 0 -0.093555 9.161825 4.176114 14 6 0 -1.385824 8.298877 4.350459 15 6 0 -1.353781 7.072752 3.431126 16 6 0 -1.511352 7.857990 5.780233 17 6 0 -2.202657 7.295357 8.044622 18 6 0 -0.884821 7.047148 7.757627 19 6 0 3.019337 4.800238 11.244169 20 6 0 0.116526 6.480588 8.667595 21 6 0 -0.085666 6.464603 10.054888 22 6 0 0.861014 5.912618 10.902951 23 6 0 2.040194 5.370140 10.372276 24 6 0 2.257538 5.391955 8.988020 25 6 0 1.302186 5.943046 8.147716 26 6 0 0.035862 9.647306 2.741438 27 6 0 1.180580 9.352449 2.001760 28 6 0 1.317616 9.841300 0.709975 29 6 0 0.344391 10.629960 0.111193 30 6 0 -0.802764 10.931767 0.839154 31 6 0 -0.936578 10.439774 2.128185 32 1 0 3.994059 11.599032 6.142878 33 1 0 0.957568 12.408573 3.421067 34 1 0 0.911140 8.008123 5.338979 35 1 0 -2.250425 8.920698 4.100714 36 1 0 -2.740946 7.099796 8.961210 37 1 0 -0.981898 6.907785 10.478680 38 1 0 0.703452 5.905253 11.976727 39 1 0 3.173535 4.974509 8.582299 40 1 0 1.462373 5.957527 7.074930 41 1 0 1.963397 8.752538 2.449166 42 1 0 0.488784 10.996658 -0.899345 43 1 0 -1.595960 11.543519 0.422106 44 1 0 -0.966203 11.065338 4.823544 45 1 0 -0.324461 10.071545 6.147885 46 1 0 -0.460481 6.479312 3.636907 47 1 0 -2.237114 6.447590 3.587154 48 1 0 -1.328198 7.382570 2.383099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863922 0.000000 3 F 8.733044 5.428642 0.000000 4 O 4.635288 4.239377 4.785621 0.000000 5 N 5.392926 3.920962 5.500726 2.796536 0.000000 6 N 5.837721 5.213143 6.138032 3.043853 1.348692 7 N 7.582135 5.393510 5.327523 4.326649 2.190159 8 N 2.554928 5.224926 7.419584 2.754116 4.300699 9 N 9.328371 12.607623 13.079619 8.947877 9.990123 10 C 7.128848 5.889243 5.992235 3.938818 2.076760 11 C 6.571217 4.087162 4.971896 3.668145 1.348110 12 C 4.053239 3.015542 5.780523 2.424045 1.438167 13 C 4.016090 2.882121 4.876731 1.400714 2.470768 14 C 2.850397 2.983439 5.903706 2.437703 3.827633 15 C 3.745476 3.809491 5.661094 2.928732 5.016115 16 C 1.739049 4.189958 7.179652 2.931374 4.221018 17 C 1.716551 6.278765 9.534235 4.965548 5.831057 18 C 2.543337 6.297291 8.779861 4.057032 5.236710 19 C 8.188958 11.510444 12.199906 7.931818 9.008525 20 C 3.981807 7.574902 9.461159 4.720316 5.919250 21 C 4.704418 8.651280 10.793822 6.030660 6.884351 22 C 6.078431 9.876208 11.579578 6.911938 7.784602 23 C 6.764021 10.152845 11.168917 6.719937 7.844391 24 C 6.289858 9.255503 9.884144 5.571623 7.008113 25 C 4.972657 7.939235 8.960876 4.441071 5.999117 26 C 5.247153 2.379049 3.625395 2.349968 2.985504 27 C 6.422645 3.629744 2.350001 2.636671 3.581668 28 C 7.600037 4.087298 1.341352 4.023543 4.594075 29 C 7.835767 3.621492 2.352049 4.934772 5.084823 30 C 6.907939 2.348026 3.611055 4.787697 4.681665 31 C 5.575026 1.357956 4.070965 3.677104 3.673851 32 H 7.899397 6.962793 6.646102 4.665182 3.118336 33 H 6.783810 3.493023 4.684240 4.141755 2.136726 34 H 4.131799 4.777601 5.740643 0.974863 3.121118 35 H 2.848755 2.256475 6.239786 3.357782 4.123832 36 H 2.454877 7.189452 10.613482 6.027704 6.750784 37 H 4.430244 8.649040 11.312340 6.527590 7.123240 38 H 6.783423 10.735040 12.616830 7.930458 8.622679 39 H 7.116045 9.707361 9.733954 5.768146 7.353307 40 H 4.905881 7.328067 7.973051 3.604250 5.530228 41 H 6.566038 4.516081 2.597016 2.234536 3.670548 42 H 8.875122 4.510986 2.592019 5.978597 6.048030 43 H 7.342893 2.557705 4.511988 5.757628 5.425786 44 H 4.146673 2.310340 6.075964 3.361124 2.076674 45 H 3.446407 3.824443 6.738909 2.745752 2.037283 46 H 4.228167 4.648488 5.551544 2.575334 5.108317 47 H 3.523965 4.388862 6.639212 3.918401 5.933105 48 H 4.643320 3.487168 4.936379 3.313143 5.221201 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328575 6.299867 0.000000 9 N 8.950007 10.962944 7.600130 0.000000 10 C 1.321009 1.357891 5.594595 9.645147 0.000000 11 C 2.205730 1.317771 5.568951 11.110084 2.082092 12 C 2.418193 3.591940 3.338622 9.941985 3.454960 13 C 3.272303 4.321668 2.944711 9.934316 4.223075 14 C 4.572767 5.829163 2.471332 10.008568 5.664173 15 C 5.680294 6.807313 3.163374 10.317275 6.674006 16 C 4.636046 6.352221 1.302433 8.861711 5.892682 17 C 5.883510 7.934473 2.304469 7.741581 7.202687 18 C 5.085674 7.222043 1.375633 6.838517 6.376224 19 C 8.029994 10.111479 6.474542 1.142307 8.815070 20 C 5.438730 7.670167 2.454111 5.371789 6.630783 21 C 6.311328 8.576202 3.722619 4.812148 7.466054 22 C 7.026008 9.267885 4.866218 3.489652 8.056484 23 C 6.975066 9.139176 5.077248 2.571887 7.890592 24 C 6.188967 8.287225 4.238339 3.493610 7.096110 25 C 5.371699 7.513861 2.857831 4.816106 6.426380 26 C 4.015988 4.260321 4.406539 11.267512 4.595212 27 C 4.357218 4.244900 5.177686 11.435407 4.643555 28 C 5.441117 4.805746 6.533523 12.749798 5.489690 29 C 6.146300 5.339044 7.199774 13.836175 6.209592 30 C 5.909937 5.347103 6.670797 13.706677 6.172911 31 C 4.915297 4.833778 5.335885 12.486717 5.420350 32 H 2.098681 2.148339 6.199322 9.291116 1.081124 33 H 3.233189 2.146558 6.076213 12.072437 3.142764 34 H 3.103689 4.807849 1.935404 8.085769 4.177758 35 H 5.074664 6.119535 3.319237 10.910821 6.123079 36 H 6.742806 8.827745 3.347085 7.698163 8.051477 37 H 6.664341 8.908192 4.061509 5.619653 7.858729 38 H 7.841693 10.072957 5.827957 3.467891 8.843440 39 H 6.478548 8.430135 4.882337 3.475652 7.247143 40 H 5.006979 7.014732 2.507179 5.635559 6.027062 41 H 4.118249 4.243452 4.925943 10.627131 4.388064 42 H 7.088880 6.052809 8.276969 14.837153 7.027344 43 H 6.715000 6.067233 7.428467 14.617580 6.969734 44 H 3.253411 3.987918 4.074206 10.889394 4.125924 45 H 2.493413 4.192318 2.732883 9.132299 3.735539 46 H 5.545538 6.777798 2.968173 9.575453 6.505896 47 H 6.584139 7.818504 3.476871 10.520259 7.647016 48 H 6.031488 6.808035 4.164907 11.265389 6.877493 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304403 1.554896 0.000000 14 C 4.747891 2.550082 1.563660 0.000000 15 C 5.799636 3.915482 2.550962 1.532835 0.000000 16 C 5.398481 2.952432 2.506658 1.501464 2.481881 17 C 7.139941 4.728836 4.785120 3.914219 4.696220 18 C 6.566781 4.325365 4.233816 3.664236 4.351917 19 C 10.170974 8.883315 8.869665 8.897706 9.237539 20 C 7.241454 5.291278 5.235129 4.919441 5.471112 21 C 8.213032 6.310562 6.468003 6.131516 6.771424 22 C 9.070647 7.388400 7.531195 7.326505 7.879048 23 C 9.064673 7.594719 7.571142 7.521794 7.911859 24 C 8.189607 6.770247 6.549351 6.575047 6.837087 25 C 7.235452 5.579388 5.299270 5.214835 5.529613 26 C 3.193642 2.500485 1.520110 2.535428 3.005846 27 C 3.505058 3.549061 2.527364 3.634945 3.696362 28 C 4.156031 4.682150 3.803578 4.789653 4.712313 29 C 4.520880 5.038525 4.344053 5.137992 5.153589 30 C 4.277727 4.361763 3.843302 4.427338 4.681232 31 C 3.628501 3.091627 2.556922 3.118295 3.634358 32 H 3.125427 4.440461 5.149439 6.561015 7.512669 33 H 1.080963 2.858915 3.495187 4.821293 5.814932 34 H 4.215144 2.625052 1.921639 2.517489 3.105590 35 H 4.912268 2.757080 2.171616 1.093878 2.160375 36 H 8.063475 5.684075 5.844466 4.953098 5.701472 37 H 8.460056 6.447830 6.752199 6.297094 7.059286 38 H 9.903371 8.242113 8.490586 8.261627 8.866936 39 H 8.439275 7.243953 6.900867 7.053201 7.171736 40 H 6.699446 5.113410 4.592557 4.584418 4.738328 41 H 3.752507 3.784743 2.716784 3.877887 3.845725 42 H 5.346207 6.082842 5.428260 6.192948 6.127403 43 H 4.970948 5.045132 4.692788 5.099393 5.394499 44 H 2.759458 1.091477 2.191812 2.837816 4.246150 45 H 3.315837 1.091664 2.183756 2.738537 4.175289 46 H 5.931350 4.199240 2.760662 2.162460 1.092017 47 H 6.775592 4.719232 3.508389 2.175912 1.093365 48 H 5.770920 4.236025 2.811582 2.171047 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227126 1.371373 0.000000 19 C 7.728622 6.613014 5.696230 0.000000 20 C 3.589441 2.535854 1.466878 4.229494 0.000000 21 C 4.716650 3.035288 2.501084 3.718272 1.402041 22 C 5.971167 4.412267 3.772024 2.451974 2.423565 23 C 6.315833 5.208284 4.266669 1.429582 2.799916 24 C 5.529535 4.940271 3.758717 2.453707 2.423164 25 C 4.145840 3.758098 2.480769 3.720570 1.401790 26 C 3.850948 6.218230 5.724563 10.231892 6.719668 27 C 4.874091 7.224548 6.535311 10.465457 7.335745 28 C 6.135479 8.524740 7.894771 11.801585 8.721280 29 C 6.577661 8.974761 8.533197 12.848508 9.512162 30 C 5.862121 8.191577 7.934876 12.667614 9.052214 31 C 4.509261 6.818691 6.572914 11.426058 7.716740 32 H 6.666067 7.780587 6.865168 8.555516 6.899849 33 H 5.689380 7.583487 7.137579 11.105791 7.960806 34 H 2.466924 4.186201 3.162089 7.043174 3.747594 35 H 2.120463 4.265961 4.329905 9.786600 5.693242 36 H 3.493618 1.080801 2.212822 6.609140 2.938498 37 H 4.822719 2.750473 2.726349 4.586678 2.160801 38 H 6.864042 5.083238 4.650521 2.668524 3.409669 39 H 6.173670 5.880381 4.631001 2.672022 3.408937 40 H 3.759128 4.020266 2.676317 4.598479 2.149763 41 H 4.895928 7.126606 6.261027 9.699885 6.873249 42 H 7.646473 10.046792 9.613978 13.865939 10.585830 43 H 6.503830 8.747440 8.633246 13.560600 9.826188 44 H 3.391095 5.110472 4.976074 9.816335 6.080211 45 H 2.538445 3.851292 3.471635 8.058522 4.408898 46 H 2.756616 4.809268 4.181248 8.532226 5.063672 47 H 2.706576 4.537501 4.425043 9.432599 5.599249 48 H 3.435126 5.729322 5.403206 10.202356 6.511198 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789155 2.426588 1.401385 0.000000 25 C 2.415670 2.790498 2.412788 1.386545 0.000000 26 C 7.976899 9.013271 8.974474 7.878047 6.674800 27 C 8.648463 9.548077 9.309311 8.102665 7.029338 28 C 10.034874 10.933426 10.671151 9.444901 8.397417 29 C 10.789450 11.789074 11.654668 10.483076 9.352552 30 C 10.266427 11.368378 11.397128 10.317895 9.095781 31 C 8.908348 10.036085 10.125582 9.096163 7.840114 32 H 7.636120 8.050439 7.778463 7.045434 6.576909 33 H 8.968094 9.908853 9.951429 9.050625 8.016422 34 H 5.061213 5.945708 5.793773 4.687496 3.508057 35 H 6.794908 8.062260 8.387394 7.527251 6.153510 36 H 2.941108 4.260736 5.276563 5.282260 4.283311 37 H 1.085929 2.136982 3.392451 3.874758 3.403110 38 H 2.151521 1.085299 2.155803 3.407495 3.875724 39 H 3.874440 3.407818 2.155226 1.085321 2.151482 40 H 3.396131 3.875229 3.398734 2.147573 1.084777 41 H 8.202458 8.985927 8.615230 7.357761 6.387794 42 H 11.868645 12.856135 12.693070 11.502224 10.394707 43 H 10.993947 12.148740 12.261245 11.227914 9.972442 44 H 7.022042 8.176090 8.500714 7.740971 6.514107 45 H 5.322756 6.427494 6.748355 6.052408 4.867218 46 H 6.428934 7.406949 7.269721 6.099540 4.872574 47 H 6.816201 7.962756 8.092845 7.105322 5.794819 48 H 7.825784 8.918593 8.900724 7.774640 6.497843 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571924 5.487408 6.306298 7.116206 7.182216 33 H 2.989320 3.376990 3.751072 3.807192 3.456299 34 H 3.193782 3.607886 4.995342 5.875796 5.633256 35 H 2.757299 4.045220 5.007548 5.056770 4.096082 36 H 7.272278 8.299804 9.595345 10.015196 9.187400 37 H 8.270775 9.083549 10.455663 11.094973 10.447247 38 H 9.986951 10.564600 11.950287 12.776646 12.311785 39 H 8.111453 8.151180 9.439469 10.571084 10.547804 40 H 5.867585 6.110807 7.457701 8.460210 8.292093 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711109 3.937655 4.861640 4.910546 3.989977 45 H 3.451622 4.469072 5.685094 6.099249 5.399202 46 H 3.329325 3.690759 4.799117 5.505121 5.269623 47 H 4.014952 4.757343 5.694869 6.019858 5.451303 48 H 2.667976 3.212446 3.980582 4.301703 3.905975 31 32 33 34 35 31 C 0.000000 32 H 6.463189 0.000000 33 H 3.022500 4.157389 0.000000 34 H 4.431273 4.800548 4.800469 0.000000 35 H 2.815077 7.094891 4.787319 3.515905 0.000000 36 H 7.816740 8.575919 8.517940 5.223346 5.213513 37 H 9.066850 8.097353 9.155879 5.586669 6.807307 38 H 10.965645 8.790962 10.749748 6.965982 8.935876 39 H 9.403071 7.106922 9.317411 4.984012 8.066992 40 H 7.093363 6.253377 7.431120 2.742687 5.604571 41 H 3.370408 5.086218 3.914445 3.164240 4.529038 42 H 3.392302 7.889404 4.569378 6.930109 6.067410 43 H 2.136292 7.998664 4.032691 6.554404 4.565049 44 H 2.767159 5.160394 2.733518 3.624452 2.602152 45 H 4.082679 4.580704 3.813245 2.537469 3.037219 46 H 4.264759 7.234248 6.100294 2.667519 3.062577 47 H 4.444943 8.479185 6.765124 3.926278 2.525902 48 H 3.092708 7.761501 5.618079 3.760742 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.331058 0.000000 38 H 4.731190 2.467716 0.000000 39 H 6.296150 4.959984 4.299969 0.000000 40 H 4.746653 4.296856 4.960474 2.483256 0.000000 41 H 8.201775 8.749342 10.023418 7.304332 5.427781 42 H 11.083646 12.179542 13.847805 11.548842 9.483131 43 H 9.694017 11.090617 13.060881 11.510375 9.209602 44 H 5.999626 7.018979 8.976762 8.268245 6.087401 45 H 4.752419 5.403461 7.238093 6.643954 4.580102 46 H 5.825266 6.874979 8.440195 6.318814 3.973617 47 H 5.436883 7.020005 8.906514 7.509764 5.107929 48 H 6.734045 8.116882 9.917044 8.030843 5.641924 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905350 4.471902 0.000000 45 H 4.544733 7.154065 6.047145 1.775764 0.000000 46 H 3.528948 6.471869 6.104953 4.763979 4.384935 47 H 4.924642 6.946453 6.033001 4.946460 4.832043 48 H 3.565919 5.209366 4.607677 4.432786 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344421 0.0740728 0.0661372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9296750492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8753281545 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002766 0.000005560 -0.000028626 2 9 0.000002156 0.000000841 -0.000004362 3 9 0.000007249 -0.000000197 -0.000003857 4 8 0.000001771 0.000004084 -0.000012926 5 7 0.000004108 0.000003369 0.000002156 6 7 -0.000001020 0.000002922 -0.000004483 7 7 0.000005678 0.000004001 0.000001123 8 7 -0.000005752 0.000011622 0.000003867 9 7 0.035484585 -0.020810652 0.031761069 10 6 -0.000003269 0.000001154 -0.000000928 11 6 -0.000004166 -0.000003230 0.000004355 12 6 -0.000005738 -0.000004242 0.000002105 13 6 -0.000001585 -0.000010190 0.000001607 14 6 0.000001279 -0.000006205 -0.000000486 15 6 -0.000001538 0.000004227 -0.000003562 16 6 -0.000023636 0.000007763 -0.000000330 17 6 0.000028531 -0.000007046 -0.000005211 18 6 -0.000042182 0.000007548 -0.000007263 19 6 -0.034528185 0.020253596 -0.030906615 20 6 0.000093217 -0.000048666 0.000083893 21 6 -0.000079290 0.000052123 -0.000152780 22 6 0.000460975 -0.000214065 -0.000206628 23 6 -0.001132764 0.000663772 -0.001017723 24 6 -0.000087276 -0.000008475 0.000546425 25 6 -0.000144499 0.000077781 -0.000052175 26 6 0.000004163 0.000002169 0.000003212 27 6 -0.000000729 0.000001426 -0.000001214 28 6 -0.000005954 0.000002356 0.000004216 29 6 0.000002158 -0.000000130 -0.000000490 30 6 -0.000000414 0.000000339 0.000000136 31 6 -0.000001835 -0.000000069 0.000001205 32 1 -0.000001037 0.000001225 0.000001185 33 1 -0.000000991 0.000000110 0.000000856 34 1 -0.000005176 -0.000004594 0.000014928 35 1 0.000002791 0.000002009 0.000001361 36 1 0.000003227 -0.000001547 -0.000003859 37 1 -0.000013711 0.000006627 -0.000014406 38 1 -0.000011209 0.000002296 0.000018188 39 1 0.000014697 -0.000004084 -0.000013665 40 1 -0.000014736 0.000006679 -0.000006582 41 1 0.000000018 0.000000664 0.000001830 42 1 0.000000888 0.000000639 0.000000007 43 1 0.000000215 -0.000000145 -0.000000365 44 1 0.000000033 -0.000000465 -0.000001053 45 1 -0.000002172 -0.000001539 -0.000001551 46 1 0.000000863 -0.000000415 0.000000874 47 1 0.000001189 0.000000645 0.000000335 48 1 0.000001840 -0.000001591 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035484585 RMS 0.006045017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971309 RMS 0.003224557 Search for a local minimum. Step number 214 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83735 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64933 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86057 -0.00001 0.00000 -0.00001 -0.00001 1.86056 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85833 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14718 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07659 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08014 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14021 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10443 0.00000 0.00000 0.00000 0.00000 -3.10443 D5 1.19028 -0.00000 0.00000 -0.00000 -0.00000 1.19028 D6 -0.92780 0.00000 0.00000 0.00000 0.00000 -0.92779 D7 -3.03128 -0.00000 0.00000 -0.00000 -0.00000 -3.03129 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 -0.00000 0.00000 -0.00000 -0.00000 -3.03827 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58765 0.00000 0.00000 0.00000 0.00000 -1.58764 D15 2.55536 0.00000 0.00000 0.00000 0.00000 2.55537 D16 0.50310 0.00000 0.00000 0.00000 0.00000 0.50310 D17 1.42468 0.00000 0.00000 0.00000 0.00000 1.42468 D18 -0.71550 0.00000 0.00000 0.00000 0.00000 -0.71549 D19 -2.76776 0.00000 0.00000 0.00000 0.00000 -2.76776 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99813 -0.00000 0.00000 -0.00000 -0.00000 0.99813 D55 3.09738 -0.00000 0.00000 -0.00000 -0.00000 3.09737 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08686 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99885 -0.00000 0.00000 -0.00000 -0.00000 0.99885 D63 2.33665 0.00001 0.00000 0.00001 0.00001 2.33666 D64 -0.80253 0.00001 0.00000 0.00001 0.00001 -0.80252 D65 -1.81482 0.00000 0.00000 0.00000 0.00000 -1.81482 D66 1.32918 0.00000 0.00000 0.00000 0.00000 1.32919 D67 0.27409 0.00001 0.00000 0.00001 0.00001 0.27410 D68 -2.86509 0.00001 0.00000 0.00001 0.00001 -2.86508 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84717 0.00000 0.00000 0.00000 0.00000 2.84717 D74 -0.29388 0.00000 0.00000 0.00000 0.00000 -0.29388 D75 -0.30919 0.00000 0.00000 0.00000 0.00000 -0.30919 D76 2.83294 0.00000 0.00000 0.00000 0.00000 2.83294 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12734 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998288 7.962172 6.676392 2 9 0 -2.063611 10.764520 2.812281 3 9 0 2.428542 9.543521 0.019452 4 8 0 1.047115 8.399524 4.456237 5 7 0 1.088663 11.116481 5.117339 6 7 0 2.051385 10.815031 6.012470 7 7 0 2.795257 12.356634 4.528807 8 7 0 -0.522789 7.365143 6.468803 9 7 0 3.816695 4.331958 11.958808 10 6 0 3.048449 11.586773 5.618335 11 6 0 1.553371 12.025975 4.237415 12 6 0 -0.156382 10.396623 5.118946 13 6 0 -0.093858 9.162076 4.175715 14 6 0 -1.386196 8.299218 4.349957 15 6 0 -1.354162 7.073088 3.430631 16 6 0 -1.511862 7.858352 5.779725 17 6 0 -2.203329 7.295764 8.044068 18 6 0 -0.885494 7.047477 7.757177 19 6 0 3.018830 4.800076 11.244461 20 6 0 0.115784 6.480855 8.667236 21 6 0 -0.086442 6.464864 10.054449 22 6 0 0.860257 5.912782 10.902553 23 6 0 2.039288 5.370307 10.372065 24 6 0 2.256669 5.392113 8.988018 25 6 0 1.301409 5.943258 8.147525 26 6 0 0.035717 9.647545 2.741049 27 6 0 1.180479 9.352604 2.001474 28 6 0 1.317669 9.841439 0.709699 29 6 0 0.344556 10.630166 0.110825 30 6 0 -0.802644 10.932059 0.838680 31 6 0 -0.936611 10.440082 2.127701 32 1 0 3.993763 11.599025 6.142797 33 1 0 0.957543 12.408748 3.420742 34 1 0 0.910649 8.008306 5.338677 35 1 0 -2.250737 8.921093 4.100139 36 1 0 -2.741689 7.100240 8.960619 37 1 0 -0.982671 6.908089 10.478215 38 1 0 0.702635 5.905424 11.976330 39 1 0 3.172686 4.974607 8.582376 40 1 0 1.461709 5.957704 7.074752 41 1 0 1.963212 8.752638 2.448955 42 1 0 0.489067 10.996848 -0.899702 43 1 0 -1.595757 11.543867 0.421557 44 1 0 -0.966429 11.065651 4.823064 45 1 0 -0.324868 10.071817 6.147462 46 1 0 -0.460918 6.479590 3.636486 47 1 0 -2.237549 6.447987 3.586594 48 1 0 -1.328475 7.382897 2.382602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863963 0.000000 3 F 8.733041 5.428644 0.000000 4 O 4.635262 4.239389 4.785617 0.000000 5 N 5.392911 3.920970 5.500721 2.796541 0.000000 6 N 5.837705 5.213153 6.138017 3.043862 1.348690 7 N 7.582123 5.393505 5.327511 4.326661 2.190163 8 N 2.554923 5.224946 7.419557 2.754082 4.300671 9 N 9.355552 12.633876 13.100976 8.972415 10.013871 10 C 7.128833 5.889245 5.992217 3.938829 2.076760 11 C 6.571203 4.087155 4.971893 3.668151 1.348110 12 C 4.053224 3.015556 5.780524 2.424045 1.438171 13 C 4.016077 2.882136 4.876733 1.400713 2.470771 14 C 2.850394 2.983463 5.903710 2.437695 3.827633 15 C 3.745475 3.809508 5.661098 2.928725 5.016115 16 C 1.739038 4.189984 7.179646 2.931356 4.221006 17 C 1.716565 6.278804 9.534207 4.965501 5.831023 18 C 2.543356 6.297330 8.779832 4.056995 5.236681 19 C 8.189738 11.511189 12.200391 7.932444 9.009114 20 C 3.981859 7.574962 9.461127 4.720294 5.919230 21 C 4.704471 8.651315 10.793722 6.030575 6.884291 22 C 6.078552 9.876278 11.579450 6.911858 7.784558 23 C 6.764091 10.152913 11.168877 6.719939 7.844383 24 C 6.289943 9.255664 9.884276 5.571766 7.008194 25 C 4.972689 7.939317 8.960909 4.441115 5.999126 26 C 5.247152 2.379052 3.625400 2.349969 2.985502 27 C 6.422636 3.629743 2.350005 2.636667 3.581663 28 C 7.600037 4.087296 1.341356 4.023539 4.594069 29 C 7.835782 3.621490 2.352051 4.934771 5.084819 30 C 6.907964 2.348022 3.611057 4.787698 4.681664 31 C 5.575047 1.357954 4.070970 3.677108 3.673851 32 H 7.899380 6.962796 6.646079 4.665193 3.118336 33 H 6.783797 3.493005 4.684244 4.141758 2.136724 34 H 4.131755 4.777616 5.740648 0.974871 3.121126 35 H 2.848762 2.256506 6.239798 3.357777 4.123835 36 H 2.454885 7.189492 10.613453 6.027655 6.750747 37 H 4.430311 8.649107 11.312277 6.527528 7.123200 38 H 6.783537 10.735116 12.616712 7.930384 8.622638 39 H 7.116125 9.707518 9.734084 5.768286 7.353383 40 H 4.905930 7.328167 7.973087 3.604302 5.530245 41 H 6.566015 4.516081 2.597020 2.234526 3.670540 42 H 8.875141 4.510982 2.592020 5.978595 6.048026 43 H 7.342929 2.557700 4.511990 5.757631 5.425785 44 H 4.146669 2.310355 6.075969 3.361124 2.076676 45 H 3.446382 3.824461 6.738907 2.745750 2.037289 46 H 4.228159 4.648502 5.551539 2.575325 5.108315 47 H 3.523966 4.388881 6.639219 3.918391 5.933102 48 H 4.643325 3.487180 4.936391 3.313143 5.221206 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328550 6.299842 0.000000 9 N 8.972485 10.983792 7.627023 0.000000 10 C 1.321009 1.357890 5.594570 9.665617 0.000000 11 C 2.205726 1.317773 5.568922 11.132854 2.082090 12 C 2.418199 3.591947 3.338599 9.967407 3.454966 13 C 3.272308 4.321674 2.944691 9.959870 4.223080 14 C 4.572771 5.829165 2.471332 10.035131 5.664176 15 C 5.680298 6.807315 3.163379 10.343179 6.674009 16 C 4.636038 6.352213 1.302439 8.888759 5.892674 17 C 5.883470 7.934439 2.304449 7.768528 7.202646 18 C 5.085639 7.222012 1.375635 6.865736 6.376187 19 C 8.030527 10.111952 6.475302 1.168766 8.815522 20 C 5.438695 7.670134 2.454149 5.398977 6.630741 21 C 6.311248 8.576122 3.722601 4.838424 7.465963 22 C 7.025933 9.267799 4.866241 3.514997 8.056384 23 C 6.975043 9.139142 5.077308 2.599058 7.890552 24 C 6.189028 8.287292 4.238476 3.518977 7.096161 25 C 5.371693 7.513860 2.857894 4.842400 6.426368 26 C 4.015985 4.260317 4.406523 11.292402 4.595208 27 C 4.357208 4.244893 5.177659 11.458840 4.643545 28 C 5.441103 4.805732 6.533499 12.772704 5.489672 29 C 6.146288 5.339026 7.199761 13.859938 6.209574 30 C 5.909930 5.347087 6.670794 13.731601 6.172898 31 C 4.915296 4.833768 5.335885 12.512144 5.420344 32 H 2.098681 2.148337 6.199297 9.309543 1.081124 33 H 3.233185 2.146560 6.076185 12.095779 3.142761 34 H 3.103704 4.807868 1.935353 8.110905 4.177778 35 H 5.074669 6.119539 3.319240 10.937667 6.123083 36 H 6.742760 8.827707 3.347063 7.724307 8.051431 37 H 6.664275 8.908134 4.061499 5.644689 7.858654 38 H 7.841619 10.072873 5.827975 3.489051 8.843340 39 H 6.478601 8.430196 4.882457 3.496861 7.247187 40 H 5.006973 7.014734 2.507248 5.660655 6.027049 41 H 4.118237 4.243450 4.925904 10.649654 4.388056 42 H 7.088866 6.052788 8.276957 14.860523 7.027322 43 H 6.714995 6.067215 7.428471 14.642897 6.969720 44 H 3.253414 3.987920 4.074192 10.915115 4.125926 45 H 2.493425 4.192328 2.732859 9.158071 3.735550 46 H 5.545540 6.777799 2.968174 9.600591 6.505898 47 H 6.584140 7.818504 3.476881 10.546346 7.647017 48 H 6.031495 6.808041 4.164911 11.290913 6.877500 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304404 1.554896 0.000000 14 C 4.747888 2.550078 1.563657 0.000000 15 C 5.799633 3.915478 2.550958 1.532834 0.000000 16 C 5.398468 2.952418 2.506647 1.501463 2.481884 17 C 7.139908 4.728811 4.785096 3.914216 4.696218 18 C 6.566752 4.325349 4.233803 3.664247 4.351931 19 C 10.171523 8.883988 8.870346 8.898452 9.238267 20 C 7.241431 5.291282 5.235136 4.919480 5.471152 21 C 8.212967 6.310532 6.467962 6.131513 6.771412 22 C 9.070590 7.388402 7.531175 7.326537 7.879059 23 C 9.064654 7.594739 7.571167 7.521851 7.911919 24 C 8.189688 6.770351 6.549493 6.575207 6.837275 25 C 7.235460 5.579417 5.299324 5.214910 5.529706 26 C 3.193636 2.500483 1.520111 2.535430 3.005848 27 C 3.505052 3.549057 2.527362 3.634943 3.696362 28 C 4.156024 4.682149 3.803578 4.789656 4.712316 29 C 4.520870 5.038528 4.344057 5.138002 5.153597 30 C 4.277716 4.361768 3.843308 4.427352 4.681243 31 C 3.628492 3.091633 2.556930 3.118308 3.634367 32 H 3.125425 4.440466 5.149444 6.561018 7.512673 33 H 1.080963 2.858911 3.495183 4.821285 5.814925 34 H 4.215155 2.625051 1.921639 2.517477 3.105582 35 H 4.912268 2.757078 2.171615 1.093877 2.160373 36 H 8.063440 5.684048 5.844440 4.953091 5.701467 37 H 8.460015 6.447820 6.752182 6.297112 7.059296 38 H 9.903317 8.242116 8.490570 8.261660 8.866950 39 H 8.439351 7.244052 6.901005 7.053355 7.171921 40 H 6.699462 5.113452 4.592625 4.584513 4.738441 41 H 3.752505 3.784735 2.716777 3.877877 3.845718 42 H 5.346196 6.082845 5.428264 6.192959 6.127412 43 H 4.970937 5.045140 4.692796 5.099410 5.394512 44 H 2.759456 1.091477 2.191812 2.837814 4.246147 45 H 3.315840 1.091664 2.183754 2.738531 4.175283 46 H 5.931346 4.199235 2.760658 2.162458 1.092017 47 H 6.775588 4.719225 3.508383 2.175909 1.093365 48 H 5.770922 4.236027 2.811585 2.171050 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227144 1.371365 0.000000 19 C 7.729396 6.613768 5.696991 0.000000 20 C 3.589491 2.535883 1.466910 4.230223 0.000000 21 C 4.716662 3.035332 2.501076 3.718919 1.401968 22 C 5.971227 4.412384 3.772078 2.452438 2.423549 23 C 6.315902 5.208335 4.266718 1.430294 2.799933 24 C 5.529675 4.940295 3.758775 2.454166 2.423149 25 C 4.145908 3.758080 2.480769 3.721212 1.401719 26 C 3.850943 6.218216 5.724554 10.232543 6.719675 27 C 4.874081 7.224520 6.535286 10.466033 7.335727 28 C 6.135474 8.524720 7.894751 11.802140 8.721264 29 C 6.577665 8.974759 8.533193 12.849107 9.512165 30 C 5.862131 8.191591 7.934887 12.668273 9.052237 31 C 4.509270 6.818702 6.572927 11.426744 7.716769 32 H 6.666060 7.780542 6.865126 8.555886 6.899795 33 H 5.689364 7.583459 7.137554 11.106367 7.960789 34 H 2.466894 4.186133 3.162035 7.043824 3.747562 35 H 2.120463 4.265972 4.329925 9.787362 5.693290 36 H 3.493608 1.080799 2.212808 6.609862 2.938514 37 H 4.822743 2.750522 2.726339 4.587250 2.160736 38 H 6.864097 5.083341 4.650558 2.668743 3.409636 39 H 6.173801 5.880398 4.631043 2.672232 3.408905 40 H 3.759213 4.020259 2.676316 4.599043 2.149699 41 H 4.895908 7.126558 6.260984 9.700412 6.873209 42 H 7.646478 10.046792 9.613974 13.866520 10.585832 43 H 6.503847 8.747468 8.633268 13.561282 9.826224 44 H 3.391086 5.110463 4.976072 9.817029 6.080230 45 H 2.538427 3.851259 3.471616 8.059217 4.408905 46 H 2.756618 4.809253 4.181250 8.532918 5.063697 47 H 2.706580 4.537507 4.425065 9.433348 5.599301 48 H 3.435132 5.729324 5.403220 10.203066 6.511235 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788949 2.426212 1.401183 0.000000 25 C 2.415484 2.790291 2.412740 1.386619 0.000000 26 C 7.976855 9.013239 8.974490 7.878195 6.674856 27 C 8.648384 9.547990 9.309298 8.102807 7.029381 28 C 10.034797 10.933336 10.671132 9.445041 8.397460 29 C 10.789401 11.789023 11.654668 10.483222 9.352605 30 C 10.266410 11.368373 11.397152 10.318047 9.095843 31 C 8.908337 10.036095 10.125617 9.096317 7.840180 32 H 7.636014 8.050310 7.778406 7.045462 6.576883 33 H 8.968040 9.908811 9.951418 9.050716 8.016438 34 H 5.061118 5.945627 5.793778 4.687636 3.508097 35 H 6.794928 8.062323 8.387457 7.527401 6.153582 36 H 2.941174 4.260890 5.276607 5.282237 4.283266 37 H 1.085934 2.137073 3.392385 3.874557 3.402945 38 H 2.151566 1.085309 2.155611 3.407127 3.875527 39 H 3.874245 3.407450 2.155030 1.085331 2.151524 40 H 3.395965 3.875025 3.398662 2.147660 1.084779 41 H 8.202350 8.985800 8.615197 7.357894 6.387824 42 H 11.868594 12.856078 12.693064 11.502369 10.394757 43 H 10.993949 12.148761 12.261280 11.228069 9.972510 44 H 7.022038 8.176125 8.500746 7.741075 6.514141 45 H 5.322735 6.427518 6.748385 6.052498 4.867240 46 H 6.428896 7.406923 7.269770 6.099737 4.872671 47 H 6.816209 7.962795 8.092919 7.105508 5.794917 48 H 7.825770 8.918595 8.900778 7.774831 6.497937 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571920 5.487397 6.306278 7.116185 7.182201 33 H 2.989312 3.376987 3.751070 3.807186 3.456286 34 H 3.193788 3.607890 4.995346 5.875802 5.633264 35 H 2.757305 4.045224 5.007558 5.056788 4.096104 36 H 7.272262 8.299773 9.595324 10.015196 9.187416 37 H 8.270760 9.083502 10.455621 11.094962 10.447266 38 H 9.986924 10.564522 11.950207 12.776604 12.311789 39 H 8.111598 8.151320 9.439607 10.571227 10.547952 40 H 5.867654 6.110858 7.457751 8.460273 8.292170 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711108 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469066 5.685092 6.099252 5.399208 46 H 3.329323 3.690753 4.799112 5.505121 5.269627 47 H 4.014954 4.757344 5.694876 6.019872 5.451319 48 H 2.667983 3.212453 3.980592 4.301716 3.905988 31 32 33 34 35 31 C 0.000000 32 H 6.463182 0.000000 33 H 3.022485 4.157387 0.000000 34 H 4.431282 4.800569 4.800475 0.000000 35 H 2.815096 7.094896 4.787314 3.515894 0.000000 36 H 7.816752 8.575867 8.517911 5.223276 5.213521 37 H 9.066872 8.097260 9.155851 5.586590 6.807351 38 H 10.965661 8.790831 10.749711 6.965904 8.935941 39 H 9.403221 7.106942 9.317499 4.984148 8.067138 40 H 7.093445 6.253346 7.431147 2.742735 5.604663 41 H 3.370407 5.086209 3.914446 3.164240 4.529034 42 H 3.392303 7.889379 4.569373 6.930114 6.067429 43 H 2.136292 7.998648 4.032676 6.554413 4.565075 44 H 2.767165 5.160396 2.733511 3.624449 2.602152 45 H 4.082685 4.580716 3.813243 2.537461 3.037214 46 H 4.264764 7.234251 6.100286 2.667512 3.062574 47 H 4.444956 8.479187 6.765116 3.926262 2.525897 48 H 3.092719 7.761508 5.618077 3.760743 2.483253 36 37 38 39 40 36 H 0.000000 37 H 2.331130 0.000000 38 H 4.731328 2.467780 0.000000 39 H 6.296127 4.959793 4.299592 0.000000 40 H 4.746623 4.296718 4.960281 2.483315 0.000000 41 H 8.201724 8.749263 10.023300 7.304464 5.427814 42 H 11.083649 12.179531 13.847758 11.548983 9.483192 43 H 9.694048 11.090658 13.060912 11.510525 9.209686 44 H 5.999616 7.018997 8.976799 8.268344 6.087452 45 H 4.752383 5.403453 7.238114 6.644038 4.580136 46 H 5.825248 6.874962 8.440173 6.319010 3.973731 47 H 5.436886 7.020032 8.906555 7.509949 5.108046 48 H 6.734045 8.116894 9.917053 8.031034 5.642036 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905358 4.471913 0.000000 45 H 4.544722 7.154068 6.047154 1.775763 0.000000 46 H 3.528935 6.471869 6.104959 4.763976 4.384929 47 H 4.924635 6.946469 6.033021 4.946456 4.832032 48 H 3.565922 5.209378 4.607690 4.432788 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342955 0.0740187 0.0660845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0433992954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9890333492 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001532 -0.000010200 0.000004482 2 9 -0.000000703 -0.000001047 0.000000601 3 9 -0.000000619 0.000001471 0.000001871 4 8 -0.000002805 -0.000006235 0.000001274 5 7 -0.000002952 0.000000865 0.000001143 6 7 0.000000130 -0.000001860 0.000000418 7 7 -0.000002841 -0.000000088 0.000000816 8 7 0.000002078 -0.000001185 -0.000000513 9 7 -0.009857514 0.005782622 -0.008823372 10 6 -0.000000394 0.000000681 0.000001401 11 6 -0.000000428 0.000002367 0.000000150 12 6 0.000000527 -0.000000359 0.000000254 13 6 0.000003029 -0.000000800 -0.000000744 14 6 -0.000000292 -0.000002639 -0.000003071 15 6 -0.000003392 -0.000001411 -0.000000405 16 6 0.000008220 -0.000000708 0.000000190 17 6 -0.000006828 0.000005273 0.000001905 18 6 0.000011146 -0.000005388 0.000000620 19 6 0.009591081 -0.005626391 0.008587253 20 6 -0.000025736 0.000014552 -0.000023349 21 6 0.000019027 -0.000020110 0.000041478 22 6 -0.000128633 0.000059749 0.000057375 23 6 0.000314348 -0.000184427 0.000283005 24 6 0.000024307 0.000002620 -0.000151475 25 6 0.000042968 -0.000015810 0.000015111 26 6 0.000000919 0.000001654 -0.000000017 27 6 0.000000580 -0.000000530 0.000000376 28 6 0.000002741 0.000000337 -0.000000666 29 6 0.000000250 0.000000469 0.000000303 30 6 0.000000642 -0.000000130 -0.000000187 31 6 0.000000790 -0.000000280 -0.000000613 32 1 -0.000001272 0.000001195 0.000001269 33 1 -0.000000832 0.000000754 0.000000625 34 1 0.000003894 0.000006140 -0.000001667 35 1 0.000002252 0.000003433 0.000001506 36 1 -0.000001419 -0.000000157 0.000000123 37 1 0.000002398 -0.000003899 0.000003513 38 1 0.000001893 -0.000001365 -0.000005220 39 1 -0.000003575 0.000002175 0.000004363 40 1 0.000004396 -0.000002334 0.000001947 41 1 0.000001040 0.000001050 0.000000162 42 1 0.000000878 0.000000582 0.000000322 43 1 0.000000397 -0.000000200 -0.000000215 44 1 -0.000000683 -0.000000854 -0.000001467 45 1 -0.000000982 0.000001453 0.000000671 46 1 0.000001020 -0.000000275 -0.000000343 47 1 0.000000918 -0.000000801 -0.000001580 48 1 0.000001562 0.000000045 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857514 RMS 0.001679356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438063 RMS 0.000895809 Search for a local minimum. Step number 215 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313818 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83735 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64933 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86056 0.00000 0.00000 0.00000 0.00000 1.86057 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85833 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93617 -0.00000 0.00000 -0.00000 -0.00000 1.93617 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15488 0.00000 0.00000 0.00001 0.00001 2.15489 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11207 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07659 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08014 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10443 -0.00000 0.00000 -0.00000 -0.00000 -3.10443 D5 1.19028 -0.00000 0.00000 -0.00001 -0.00001 1.19027 D6 -0.92779 -0.00000 0.00000 -0.00001 -0.00001 -0.92781 D7 -3.03129 -0.00000 0.00000 -0.00001 -0.00001 -3.03130 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 0.00000 0.00000 0.00000 0.00000 -3.03827 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58764 0.00000 0.00000 0.00000 0.00000 -1.58764 D15 2.55537 0.00000 0.00000 0.00001 0.00001 2.55537 D16 0.50310 0.00000 0.00000 0.00001 0.00001 0.50311 D17 1.42468 0.00000 0.00000 0.00000 0.00000 1.42468 D18 -0.71549 0.00000 0.00000 0.00000 0.00000 -0.71549 D19 -2.76776 0.00000 0.00000 0.00000 0.00000 -2.76775 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00796 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99813 0.00000 0.00000 0.00000 0.00000 0.99813 D55 3.09737 0.00000 0.00000 0.00001 0.00001 3.09738 D56 -1.08686 0.00000 0.00000 0.00000 0.00000 -1.08686 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08384 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99885 0.00000 0.00000 0.00000 0.00000 0.99885 D63 2.33666 0.00001 0.00000 0.00002 0.00002 2.33667 D64 -0.80252 0.00000 0.00000 0.00001 0.00001 -0.80251 D65 -1.81482 0.00001 0.00000 0.00002 0.00002 -1.81480 D66 1.32919 0.00000 0.00000 0.00001 0.00001 1.32920 D67 0.27410 0.00001 0.00000 0.00002 0.00002 0.27411 D68 -2.86508 0.00000 0.00000 0.00001 0.00001 -2.86507 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84717 0.00001 0.00000 0.00002 0.00002 2.84720 D74 -0.29388 0.00001 0.00000 0.00002 0.00002 -0.29386 D75 -0.30919 0.00001 0.00000 0.00002 0.00002 -0.30917 D76 2.83294 0.00001 0.00000 0.00002 0.00002 2.83296 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00309 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12734 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00406 -0.00000 0.00000 -0.00000 -0.00000 0.00406 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033034 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997744 7.961693 6.677001 2 9 0 -2.063533 10.764138 2.812884 3 9 0 2.428433 9.543455 0.019620 4 8 0 1.047492 8.399341 4.456530 5 7 0 1.088924 11.116292 5.117648 6 7 0 2.051741 10.814885 6.012694 7 7 0 2.795391 12.356549 4.528982 8 7 0 -0.522211 7.364843 6.469238 9 7 0 3.799214 4.342789 11.942305 10 6 0 3.048725 11.586690 5.618481 11 6 0 1.553502 12.025823 4.237693 12 6 0 -0.156074 10.396359 5.119359 13 6 0 -0.093556 9.161822 4.176113 14 6 0 -1.385829 8.298882 4.350460 15 6 0 -1.353799 7.072760 3.431123 16 6 0 -1.511357 7.857990 5.780233 17 6 0 -2.202669 7.295333 8.044614 18 6 0 -0.884828 7.047142 7.757625 19 6 0 3.019345 4.800269 11.244177 20 6 0 0.116523 6.480591 8.667596 21 6 0 -0.085689 6.464569 10.054886 22 6 0 0.860995 5.912593 10.902951 23 6 0 2.040199 5.370161 10.372282 24 6 0 2.257561 5.392013 8.988029 25 6 0 1.302206 5.943094 8.147723 26 6 0 0.035861 9.647306 2.741439 27 6 0 1.180573 9.352442 2.001756 28 6 0 1.317609 9.841295 0.709971 29 6 0 0.344387 10.629964 0.111195 30 6 0 -0.802764 10.931777 0.839161 31 6 0 -0.936576 10.439782 2.128190 32 1 0 3.994085 11.598991 6.142859 33 1 0 0.957580 12.408573 3.421076 34 1 0 0.911139 8.008119 5.338976 35 1 0 -2.250427 8.920710 4.100720 36 1 0 -2.740960 7.099762 8.961198 37 1 0 -0.981941 6.907714 10.478675 38 1 0 0.703417 5.905200 11.976724 39 1 0 3.173576 4.974602 8.582313 40 1 0 1.462408 5.957601 7.074940 41 1 0 1.963388 8.752525 2.449158 42 1 0 0.488778 10.996663 -0.899343 43 1 0 -1.595957 11.543536 0.422116 44 1 0 -0.966189 11.065338 4.823551 45 1 0 -0.324449 10.071539 6.147888 46 1 0 -0.460503 6.479312 3.636899 47 1 0 -2.237136 6.447605 3.587151 48 1 0 -1.328216 7.382582 2.383097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863933 0.000000 3 F 8.733046 5.428642 0.000000 4 O 4.635295 4.239377 4.785621 0.000000 5 N 5.392951 3.920961 5.500727 2.796537 0.000000 6 N 5.837748 5.213142 6.138026 3.043849 1.348692 7 N 7.582161 5.393507 5.327523 4.326650 2.190160 8 N 2.554928 5.224922 7.419584 2.754115 4.300688 9 N 9.328372 12.607611 13.079617 8.947872 9.990093 10 C 7.128875 5.889241 5.992230 3.938815 2.076760 11 C 6.571241 4.087159 4.971901 3.668148 1.348110 12 C 4.053263 3.015541 5.780524 2.424045 1.438167 13 C 4.016100 2.882121 4.876731 1.400714 2.470768 14 C 2.850396 2.983440 5.903705 2.437703 3.827633 15 C 3.745461 3.809491 5.661093 2.928733 5.016115 16 C 1.739049 4.189960 7.179652 2.931375 4.221020 17 C 1.716551 6.278771 9.534238 4.965553 5.831075 18 C 2.543338 6.297291 8.779863 4.057034 5.236712 19 C 8.188959 11.510434 12.199905 7.931814 9.008497 20 C 3.981807 7.574898 9.461161 4.720316 5.919241 21 C 4.704418 8.651287 10.793837 6.030674 6.884370 22 C 6.078431 9.876211 11.579591 6.911949 7.784610 23 C 6.764023 10.152837 11.168917 6.719934 7.844368 24 C 6.289860 9.255485 9.884130 5.571604 7.008062 25 C 4.972659 7.939218 8.960863 4.441051 5.999068 26 C 5.247161 2.379049 3.625395 2.349968 2.985503 27 C 6.422650 3.629744 2.350001 2.636671 3.581668 28 C 7.600040 4.087298 1.341352 4.023543 4.594075 29 C 7.835772 3.621492 2.352049 4.934772 5.084823 30 C 6.907946 2.348026 3.611055 4.787697 4.681664 31 C 5.575035 1.357956 4.070965 3.677104 3.673850 32 H 7.899425 6.962791 6.646093 4.665177 3.118336 33 H 6.783832 3.493020 4.684251 4.141762 2.136726 34 H 4.131807 4.777600 5.740644 0.974863 3.121111 35 H 2.848757 2.256475 6.239786 3.357781 4.123831 36 H 2.454876 7.189459 10.613486 6.027711 6.750807 37 H 4.430244 8.649058 11.312366 6.527617 7.123287 38 H 6.783423 10.735048 12.616851 7.930476 8.622704 39 H 7.116047 9.707335 9.733929 5.768115 7.353233 40 H 4.905884 7.328041 7.973023 3.604208 5.530151 41 H 6.566042 4.516081 2.597016 2.234536 3.670548 42 H 8.875126 4.510986 2.592019 5.978597 6.048030 43 H 7.342900 2.557705 4.511988 5.757628 5.425784 44 H 4.146698 2.310340 6.075964 3.361125 2.076674 45 H 3.446435 3.824443 6.738910 2.745753 2.037284 46 H 4.228151 4.648488 5.551543 2.575336 5.108319 47 H 3.523941 4.388860 6.639210 3.918402 5.933105 48 H 4.643308 3.487167 4.936376 3.313142 5.221200 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328563 6.299858 0.000000 9 N 8.949971 10.962909 7.600130 0.000000 10 C 1.321009 1.357891 5.594584 9.645107 0.000000 11 C 2.205730 1.317771 5.568942 11.110053 2.082092 12 C 2.418193 3.591940 3.338611 9.941962 3.454960 13 C 3.272299 4.321668 2.944708 9.934308 4.223072 14 C 4.572765 5.829163 2.471333 10.008569 5.664171 15 C 5.680292 6.807313 3.163384 10.317291 6.674004 16 C 4.636048 6.352224 1.302433 8.861711 5.892684 17 C 5.883532 7.934493 2.304469 7.741583 7.202708 18 C 5.085677 7.222046 1.375633 6.838517 6.376227 19 C 8.029961 10.111447 6.474542 1.142307 8.815035 20 C 5.438721 7.670160 2.454111 5.371790 6.630774 21 C 6.311353 8.576227 3.722622 4.812148 7.466081 22 C 7.026020 9.267898 4.866220 3.489652 8.056499 23 C 6.975038 9.139151 5.077248 2.571887 7.890563 24 C 6.188903 8.287166 4.238337 3.493610 7.096043 25 C 5.371639 7.513807 2.857828 4.816106 6.426320 26 C 4.015984 4.260319 4.406537 11.267505 4.595208 27 C 4.357212 4.244899 5.177686 11.435402 4.643550 28 C 5.441111 4.805745 6.533522 12.749794 5.489684 29 C 6.146295 5.339042 7.199773 13.836169 6.209587 30 C 5.909933 5.347100 6.670795 13.706669 6.172907 31 C 4.915293 4.833775 5.335883 12.486708 5.420346 32 H 2.098681 2.148339 6.199312 9.291072 1.081124 33 H 3.233189 2.146558 6.076207 12.072410 3.142764 34 H 3.103676 4.807842 1.935404 8.085764 4.177747 35 H 5.074662 6.119533 3.319236 10.910819 6.123076 36 H 6.742833 8.827770 3.347085 7.698167 8.051505 37 H 6.664398 8.908248 4.061515 5.619653 7.858790 38 H 7.841724 10.072990 5.827960 3.467891 8.843476 39 H 6.478454 8.430045 4.882333 3.475652 7.247041 40 H 5.006884 7.014648 2.507173 5.635559 6.026966 41 H 4.118243 4.243453 4.925943 10.627129 4.388059 42 H 7.088875 6.052807 8.276968 14.837147 7.027338 43 H 6.714997 6.067230 7.428465 14.617570 6.969730 44 H 3.253412 3.987917 4.074196 10.889370 4.125925 45 H 2.493415 4.192318 2.732870 9.132274 3.735540 46 H 5.545535 6.777800 2.968185 9.575474 6.505894 47 H 6.584137 7.818504 3.476884 10.520284 7.647015 48 H 6.031483 6.808033 4.164915 11.265405 6.877489 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304405 1.554896 0.000000 14 C 4.747891 2.550081 1.563660 0.000000 15 C 5.799637 3.915482 2.550962 1.532835 0.000000 16 C 5.398484 2.952434 2.506659 1.501464 2.481880 17 C 7.139958 4.728851 4.785127 3.914219 4.696213 18 C 6.566783 4.325366 4.233817 3.664237 4.351920 19 C 10.170946 8.883294 8.869657 8.897707 9.237555 20 C 7.241447 5.291270 5.235127 4.919442 5.471121 21 C 8.213052 6.310575 6.468014 6.131521 6.771428 22 C 9.070657 7.388405 7.531202 7.326509 7.879055 23 C 9.064651 7.594701 7.571136 7.521796 7.911874 24 C 8.189557 6.770209 6.549332 6.575046 6.837107 25 C 7.235405 5.579350 5.299250 5.214833 5.529632 26 C 3.193643 2.500484 1.520110 2.535428 3.005845 27 C 3.505061 3.549061 2.527364 3.634944 3.696361 28 C 4.156035 4.682150 3.803578 4.789653 4.712311 29 C 4.520881 5.038525 4.344053 5.137992 5.153587 30 C 4.277727 4.361763 3.843302 4.427338 4.681231 31 C 3.628500 3.091627 2.556923 3.118295 3.634357 32 H 3.125427 4.440461 5.149436 6.561013 7.512666 33 H 1.080964 2.858914 3.495191 4.821294 5.814936 34 H 4.215140 2.625046 1.921638 2.517493 3.105599 35 H 4.912267 2.757078 2.171615 1.093878 2.160375 36 H 8.063497 5.684093 5.844474 4.953097 5.701462 37 H 8.460105 6.447866 6.752223 6.297102 7.059286 38 H 9.903397 8.242129 8.490600 8.261632 8.866940 39 H 8.439200 7.243899 6.900838 7.053197 7.171760 40 H 6.699372 5.113351 4.592521 4.584413 4.738354 41 H 3.752512 3.784744 2.716784 3.877886 3.845725 42 H 5.346208 6.082842 5.428260 6.192948 6.127401 43 H 4.970947 5.045132 4.692788 5.099393 5.394497 44 H 2.759457 1.091477 2.191812 2.837815 4.246149 45 H 3.315837 1.091664 2.183756 2.738537 4.175290 46 H 5.931353 4.199241 2.760663 2.162460 1.092017 47 H 6.775593 4.719232 3.508389 2.175912 1.093365 48 H 5.770920 4.236024 2.811582 2.171047 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227126 1.371374 0.000000 19 C 7.728622 6.613015 5.696231 0.000000 20 C 3.589441 2.535855 1.466878 4.229495 0.000000 21 C 4.716652 3.035287 2.501084 3.718272 1.402041 22 C 5.971169 4.412266 3.772025 2.451974 2.423566 23 C 6.315833 5.208286 4.266670 1.429582 2.799917 24 C 5.529533 4.940274 3.758717 2.453707 2.423164 25 C 4.145838 3.758101 2.480769 3.720570 1.401790 26 C 3.850949 6.218236 5.724565 10.231886 6.719667 27 C 4.874092 7.224553 6.535314 10.465453 7.335746 28 C 6.135479 8.524744 7.894773 11.801582 8.721281 29 C 6.577661 8.974764 8.533199 12.848503 9.512162 30 C 5.862121 8.191582 7.934877 12.667607 9.052212 31 C 4.509262 6.818696 6.572915 11.426050 7.716738 32 H 6.666069 7.780610 6.865172 8.555477 6.899841 33 H 5.689383 7.583502 7.137581 11.105767 7.960799 34 H 2.466928 4.186208 3.162093 7.043169 3.747595 35 H 2.120463 4.265962 4.329904 9.786598 5.693241 36 H 3.493618 1.080801 2.212822 6.609143 2.938500 37 H 4.822724 2.750469 2.726350 4.586677 2.160802 38 H 6.864045 5.083236 4.650521 2.668524 3.409669 39 H 6.173668 5.880384 4.631002 2.672022 3.408937 40 H 3.759125 4.020271 2.676318 4.598479 2.149763 41 H 4.895928 7.126610 6.261030 9.699883 6.873251 42 H 7.646473 10.046795 9.613979 13.865934 10.585830 43 H 6.503831 8.747445 8.633247 13.560592 9.826186 44 H 3.391096 5.110486 4.976074 9.816313 6.080202 45 H 2.538448 3.851311 3.471635 8.058499 4.408888 46 H 2.756615 4.809260 4.181252 8.532245 5.063682 47 H 2.706576 4.537489 4.425047 9.432622 5.599261 48 H 3.435126 5.729316 5.403209 10.202371 6.511205 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789154 2.426588 1.401385 0.000000 25 C 2.415669 2.790498 2.412788 1.386545 0.000000 26 C 7.976910 9.013279 8.974469 7.878030 6.674783 27 C 8.648476 9.548087 9.309309 8.102649 7.029322 28 C 10.034887 10.933436 10.671149 9.444886 8.397403 29 C 10.789461 11.789083 11.654665 10.483060 9.352538 30 C 10.266437 11.368385 11.397122 10.317879 9.095765 31 C 8.908357 10.036091 10.125576 9.096146 7.840097 32 H 7.636150 8.050456 7.778432 7.045359 6.576843 33 H 8.968111 9.908861 9.951410 9.050582 8.016382 34 H 5.061227 5.945718 5.793769 4.687478 3.508037 35 H 6.794910 8.062261 8.387392 7.527247 6.153505 36 H 2.941103 4.260734 5.276567 5.282266 4.283318 37 H 1.085929 2.136981 3.392450 3.874758 3.403110 38 H 2.151521 1.085299 2.155803 3.407495 3.875723 39 H 3.874440 3.407818 2.155226 1.085321 2.151481 40 H 3.396131 3.875228 3.398734 2.147573 1.084776 41 H 8.202473 8.985939 8.615229 7.357745 6.387779 42 H 11.868657 12.856144 12.693067 11.502209 10.394692 43 H 10.993956 12.148745 12.261238 11.227898 9.972427 44 H 7.022053 8.176092 8.500695 7.740934 6.514071 45 H 5.322769 6.427498 6.748334 6.052366 4.867176 46 H 6.428940 7.406959 7.269739 6.099565 4.872598 47 H 6.816202 7.962762 8.092866 7.105354 5.794851 48 H 7.825789 8.918600 8.900738 7.774657 6.497859 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571918 5.487401 6.306290 7.116199 7.182211 33 H 2.989326 3.377000 3.751083 3.807200 3.456302 34 H 3.193782 3.607886 4.995342 5.875796 5.633256 35 H 2.757299 4.045220 5.007548 5.056770 4.096082 36 H 7.272284 8.299809 9.595349 10.015201 9.187406 37 H 8.270799 9.083575 10.455688 11.094996 10.447269 38 H 9.986965 10.564618 11.950305 12.776662 12.311798 39 H 8.111426 8.151152 9.439443 10.571058 10.547778 40 H 5.867554 6.110775 7.457672 8.460183 8.292066 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711109 3.937655 4.861641 4.910546 3.989977 45 H 3.451622 4.469072 5.685095 6.099250 5.399202 46 H 3.329325 3.690759 4.799116 5.505120 5.269622 47 H 4.014951 4.757341 5.694867 6.019855 5.451300 48 H 2.667975 3.212444 3.980579 4.301701 3.905973 31 32 33 34 35 31 C 0.000000 32 H 6.463184 0.000000 33 H 3.022502 4.157389 0.000000 34 H 4.431273 4.800536 4.800468 0.000000 35 H 2.815077 7.094889 4.787318 3.515906 0.000000 36 H 7.816746 8.575950 8.517959 5.223354 5.213513 37 H 9.066871 8.097420 9.155921 5.586694 6.807314 38 H 10.965657 8.791003 10.749771 6.965997 8.935879 39 H 9.403044 7.106807 9.317345 4.983983 8.066985 40 H 7.093335 6.253275 7.431057 2.742643 5.604564 41 H 3.370408 5.086210 3.914455 3.164241 4.529038 42 H 3.392302 7.889397 4.569386 6.930109 6.067410 43 H 2.136292 7.998658 4.032691 6.554404 4.565049 44 H 2.767158 5.160395 2.733515 3.624446 2.602150 45 H 4.082679 4.580706 3.813244 2.537462 3.037218 46 H 4.264759 7.234245 6.100301 2.667531 3.062577 47 H 4.444941 8.479183 6.765126 3.926287 2.525902 48 H 3.092706 7.761495 5.618082 3.760749 2.483252 36 37 38 39 40 36 H 0.000000 37 H 2.331045 0.000000 38 H 4.731185 2.467715 0.000000 39 H 6.296158 4.959984 4.299969 0.000000 40 H 4.746662 4.296856 4.960474 2.483255 0.000000 41 H 8.201779 8.749368 10.023438 7.304303 5.427747 42 H 11.083650 12.179565 13.847822 11.548816 9.483105 43 H 9.694022 11.090637 13.060892 11.510349 9.209577 44 H 5.999644 7.019011 8.976775 8.268193 6.087349 45 H 4.752441 5.403499 7.238109 6.643897 4.580040 46 H 5.825255 6.874979 8.440201 6.318845 3.973650 47 H 5.436868 7.019995 8.906514 7.509806 5.107974 48 H 6.734037 8.116884 9.917050 8.030864 5.641945 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905350 4.471902 0.000000 45 H 4.544733 7.154066 6.047145 1.775764 0.000000 46 H 3.528948 6.471868 6.104952 4.763979 4.384936 47 H 4.924641 6.946450 6.032998 4.946459 4.832044 48 H 3.565917 5.209363 4.607674 4.432784 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344420 0.0740730 0.0661371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9299052922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8755584022 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002748 0.000005624 -0.000028606 2 9 0.000002159 0.000000845 -0.000004360 3 9 0.000007250 -0.000000195 -0.000003856 4 8 0.000001800 0.000004144 -0.000012899 5 7 0.000004138 0.000003316 0.000002124 6 7 -0.000001032 0.000002943 -0.000004463 7 7 0.000005676 0.000004004 0.000001126 8 7 -0.000005751 0.000011614 0.000003864 9 7 0.035484735 -0.020810296 0.031761153 10 6 -0.000003270 0.000001157 -0.000000926 11 6 -0.000004171 -0.000003220 0.000004363 12 6 -0.000005732 -0.000004210 0.000002106 13 6 -0.000001598 -0.000010151 0.000001615 14 6 0.000001284 -0.000006166 -0.000000454 15 6 -0.000001499 0.000004229 -0.000003563 16 6 -0.000023650 0.000007730 -0.000000342 17 6 0.000028514 -0.000007103 -0.000005229 18 6 -0.000042179 0.000007578 -0.000007253 19 6 -0.034528330 0.020253247 -0.030906696 20 6 0.000093214 -0.000048682 0.000083890 21 6 -0.000079264 0.000052179 -0.000152774 22 6 0.000460982 -0.000214055 -0.000206626 23 6 -0.001132770 0.000663764 -0.001017727 24 6 -0.000087283 -0.000008488 0.000546424 25 6 -0.000144531 0.000077714 -0.000052182 26 6 0.000004118 0.000002092 0.000003181 27 6 -0.000000704 0.000001474 -0.000001195 28 6 -0.000005955 0.000002355 0.000004215 29 6 0.000002161 -0.000000126 -0.000000488 30 6 -0.000000413 0.000000341 0.000000137 31 6 -0.000001839 -0.000000075 0.000001203 32 1 -0.000001036 0.000001224 0.000001184 33 1 -0.000000987 0.000000101 0.000000849 34 1 -0.000005199 -0.000004644 0.000014903 35 1 0.000002768 0.000001972 0.000001349 36 1 0.000003228 -0.000001557 -0.000003861 37 1 -0.000013706 0.000006639 -0.000014407 38 1 -0.000011208 0.000002299 0.000018188 39 1 0.000014697 -0.000004086 -0.000013664 40 1 -0.000014733 0.000006688 -0.000006582 41 1 0.000000014 0.000000656 0.000001827 42 1 0.000000887 0.000000638 0.000000006 43 1 0.000000213 -0.000000147 -0.000000366 44 1 0.000000039 -0.000000454 -0.000001048 45 1 -0.000002180 -0.000001550 -0.000001556 46 1 0.000000867 -0.000000410 0.000000867 47 1 0.000001194 0.000000640 0.000000342 48 1 0.000001829 -0.000001590 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035484735 RMS 0.006045018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971320 RMS 0.003224557 Search for a local minimum. Step number 216 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59150 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86057 -0.00001 0.00000 -0.00001 -0.00001 1.86056 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93617 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11207 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24378 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10443 0.00000 0.00000 0.00000 0.00000 -3.10443 D5 1.19027 -0.00000 0.00000 -0.00000 -0.00000 1.19027 D6 -0.92781 0.00000 0.00000 0.00000 0.00000 -0.92781 D7 -3.03130 -0.00000 0.00000 -0.00000 -0.00000 -3.03130 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 -0.00000 0.00000 -0.00000 -0.00000 -3.03827 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58764 0.00000 0.00000 0.00000 0.00000 -1.58764 D15 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 D16 0.50311 0.00000 0.00000 0.00000 0.00000 0.50311 D17 1.42468 0.00000 0.00000 0.00000 0.00000 1.42468 D18 -0.71549 0.00000 0.00000 0.00000 0.00000 -0.71549 D19 -2.76775 0.00000 0.00000 0.00000 0.00000 -2.76775 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00796 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99813 -0.00000 0.00000 -0.00000 -0.00000 0.99813 D55 3.09738 -0.00000 0.00000 -0.00000 -0.00000 3.09738 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08686 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08384 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10010 D62 0.99885 -0.00000 0.00000 -0.00000 -0.00000 0.99885 D63 2.33667 0.00001 0.00000 0.00001 0.00001 2.33668 D64 -0.80251 0.00001 0.00000 0.00001 0.00001 -0.80250 D65 -1.81480 0.00000 0.00000 0.00000 0.00000 -1.81479 D66 1.32920 0.00000 0.00000 0.00000 0.00000 1.32921 D67 0.27411 0.00001 0.00000 0.00001 0.00001 0.27412 D68 -2.86507 0.00001 0.00000 0.00001 0.00001 -2.86506 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 D74 -0.29386 0.00000 0.00000 0.00000 0.00000 -0.29386 D75 -0.30917 0.00000 0.00000 0.00000 0.00000 -0.30916 D76 2.83296 0.00000 0.00000 0.00000 0.00000 2.83297 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00309 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00406 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998300 7.962146 6.676384 2 9 0 -2.063605 10.764535 2.812291 3 9 0 2.428530 9.543509 0.019444 4 8 0 1.047110 8.399511 4.456231 5 7 0 1.088678 11.116468 5.117339 6 7 0 2.051405 10.815005 6.012461 7 7 0 2.795277 12.356613 4.528802 8 7 0 -0.522792 7.365150 6.468806 9 7 0 3.816706 4.331997 11.958817 10 6 0 3.048471 11.586743 5.618324 11 6 0 1.553386 12.025964 4.237417 12 6 0 -0.156371 10.396618 5.118949 13 6 0 -0.093858 9.162073 4.175714 14 6 0 -1.386202 8.299223 4.349958 15 6 0 -1.354180 7.073096 3.430628 16 6 0 -1.511867 7.858352 5.779725 17 6 0 -2.203340 7.295741 8.044060 18 6 0 -0.885500 7.047471 7.757175 19 6 0 3.018838 4.800107 11.244468 20 6 0 0.115780 6.480858 8.667237 21 6 0 -0.086465 6.464830 10.054447 22 6 0 0.860237 5.912758 10.902553 23 6 0 2.039292 5.370328 10.372070 24 6 0 2.256692 5.392170 8.988027 25 6 0 1.301428 5.943306 8.147532 26 6 0 0.035715 9.647545 2.741049 27 6 0 1.180472 9.352597 2.001470 28 6 0 1.317661 9.841434 0.709695 29 6 0 0.344552 10.630169 0.110826 30 6 0 -0.802643 10.932069 0.838687 31 6 0 -0.936609 10.440090 2.127707 32 1 0 3.993789 11.598984 6.142779 33 1 0 0.957554 12.408748 3.420752 34 1 0 0.910647 8.008302 5.338674 35 1 0 -2.250739 8.921105 4.100146 36 1 0 -2.741704 7.100206 8.960607 37 1 0 -0.982713 6.908019 10.478210 38 1 0 0.702599 5.905372 11.976327 39 1 0 3.172727 4.974700 8.582389 40 1 0 1.461744 5.957778 7.074762 41 1 0 1.963203 8.752625 2.448946 42 1 0 0.489062 10.996853 -0.899700 43 1 0 -1.595754 11.543883 0.421567 44 1 0 -0.966415 11.065652 4.823071 45 1 0 -0.324856 10.071810 6.147464 46 1 0 -0.460940 6.479590 3.636478 47 1 0 -2.237571 6.448002 3.586591 48 1 0 -1.328493 7.382909 2.382600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863975 0.000000 3 F 8.733044 5.428644 0.000000 4 O 4.635268 4.239389 4.785617 0.000000 5 N 5.392936 3.920969 5.500722 2.796542 0.000000 6 N 5.837732 5.213151 6.138011 3.043857 1.348690 7 N 7.582149 5.393502 5.327511 4.326662 2.190163 8 N 2.554923 5.224942 7.419557 2.754080 4.300661 9 N 9.355554 12.633865 13.100975 8.972410 10.013841 10 C 7.128859 5.889242 5.992211 3.938826 2.076760 11 C 6.571227 4.087153 4.971897 3.668154 1.348110 12 C 4.053247 3.015556 5.780525 2.424045 1.438171 13 C 4.016087 2.882136 4.876733 1.400713 2.470771 14 C 2.850393 2.983464 5.903709 2.437695 3.827633 15 C 3.745460 3.809507 5.661097 2.928725 5.016115 16 C 1.739039 4.189986 7.179646 2.931356 4.221008 17 C 1.716565 6.278811 9.534210 4.965506 5.831041 18 C 2.543356 6.297331 8.779834 4.056998 5.236683 19 C 8.189739 11.511179 12.200390 7.932439 9.009087 20 C 3.981859 7.574958 9.461129 4.720294 5.919222 21 C 4.704471 8.651322 10.793737 6.030590 6.884310 22 C 6.078553 9.876281 11.579463 6.911869 7.784567 23 C 6.764092 10.152905 11.168877 6.719935 7.844360 24 C 6.289945 9.255646 9.884262 5.571748 7.008143 25 C 4.972691 7.939300 8.960895 4.441095 5.999078 26 C 5.247159 2.379052 3.625400 2.349969 2.985501 27 C 6.422641 3.629743 2.350005 2.636666 3.581663 28 C 7.600041 4.087296 1.341356 4.023539 4.594069 29 C 7.835787 3.621490 2.352051 4.934771 5.084819 30 C 6.907971 2.348022 3.611057 4.787698 4.681663 31 C 5.575055 1.357954 4.070970 3.677108 3.673850 32 H 7.899407 6.962793 6.646070 4.665189 3.118336 33 H 6.783818 3.493002 4.684256 4.141764 2.136724 34 H 4.131763 4.777615 5.740648 0.974871 3.121118 35 H 2.848764 2.256506 6.239797 3.357776 4.123834 36 H 2.454884 7.189500 10.613456 6.027662 6.750770 37 H 4.430311 8.649125 11.312303 6.527555 7.123247 38 H 6.783536 10.735125 12.616732 7.930401 8.622662 39 H 7.116127 9.707492 9.734058 5.768255 7.353309 40 H 4.905933 7.328141 7.973059 3.604260 5.530169 41 H 6.566018 4.516081 2.597020 2.234526 3.670540 42 H 8.875145 4.510982 2.592020 5.978595 6.048025 43 H 7.342936 2.557700 4.511990 5.757631 5.425784 44 H 4.146694 2.310354 6.075969 3.361124 2.076676 45 H 3.446410 3.824460 6.738908 2.745750 2.037289 46 H 4.228143 4.648502 5.551538 2.575326 5.108317 47 H 3.523942 4.388879 6.639217 3.918392 5.933102 48 H 4.643313 3.487179 4.936388 3.313143 5.221205 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328538 6.299833 0.000000 9 N 8.972448 10.983756 7.627024 0.000000 10 C 1.321009 1.357890 5.594559 9.665577 0.000000 11 C 2.205726 1.317773 5.568914 11.132824 2.082090 12 C 2.418199 3.591946 3.338588 9.967385 3.454966 13 C 3.272304 4.321673 2.944687 9.959861 4.223078 14 C 4.572769 5.829165 2.471333 10.035132 5.664174 15 C 5.680295 6.807315 3.163389 10.343196 6.674006 16 C 4.636040 6.352216 1.302439 8.888759 5.892676 17 C 5.883491 7.934459 2.304449 7.768530 7.202668 18 C 5.085641 7.222015 1.375635 6.865736 6.376190 19 C 8.030493 10.111921 6.475303 1.168766 8.815487 20 C 5.438686 7.670126 2.454149 5.398977 6.630732 21 C 6.311272 8.576147 3.722604 4.838424 7.465990 22 C 7.025945 9.267812 4.866243 3.514997 8.056398 23 C 6.975015 9.139117 5.077308 2.599058 7.890523 24 C 6.188964 8.287233 4.238474 3.518978 7.096094 25 C 5.371633 7.513807 2.857891 4.842400 6.426308 26 C 4.015981 4.260316 4.406521 11.292395 4.595204 27 C 4.357202 4.244893 5.177659 11.458836 4.643540 28 C 5.441098 4.805731 6.533499 12.772700 5.489667 29 C 6.146284 5.339024 7.199760 13.859932 6.209569 30 C 5.909927 5.347084 6.670792 13.731593 6.172893 31 C 4.915292 4.833766 5.335882 12.512135 5.420340 32 H 2.098681 2.148337 6.199287 9.309499 1.081124 33 H 3.233185 2.146560 6.076178 12.095752 3.142761 34 H 3.103691 4.807861 1.935353 8.110899 4.177767 35 H 5.074667 6.119537 3.319239 10.937665 6.123081 36 H 6.742787 8.827732 3.347063 7.724311 8.051459 37 H 6.664333 8.908190 4.061505 5.644688 7.858715 38 H 7.841650 10.072906 5.827978 3.489051 8.843376 39 H 6.478507 8.430106 4.882453 3.496862 7.247085 40 H 5.006879 7.014650 2.507242 5.660654 6.026953 41 H 4.118231 4.243451 4.925904 10.649651 4.388050 42 H 7.088861 6.052786 8.276956 14.860518 7.027317 43 H 6.714992 6.067212 7.428469 14.642888 6.969716 44 H 3.253415 3.987919 4.074181 10.915091 4.125927 45 H 2.493427 4.192329 2.732846 9.158046 3.735552 46 H 5.545538 6.777801 2.968185 9.600612 6.505896 47 H 6.584138 7.818504 3.476894 10.546371 7.647016 48 H 6.031491 6.808039 4.164919 11.290929 6.877496 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304406 1.554896 0.000000 14 C 4.747888 2.550078 1.563656 0.000000 15 C 5.799634 3.915479 2.550958 1.532834 0.000000 16 C 5.398471 2.952421 2.506648 1.501464 2.481884 17 C 7.139926 4.728826 4.785103 3.914216 4.696211 18 C 6.566754 4.325349 4.233804 3.664248 4.351934 19 C 10.171496 8.883967 8.870339 8.898453 9.238283 20 C 7.241424 5.291274 5.235135 4.919481 5.471161 21 C 8.212987 6.310545 6.467973 6.131518 6.771416 22 C 9.070600 7.388407 7.531182 7.326541 7.879066 23 C 9.064632 7.594722 7.571161 7.521852 7.911933 24 C 8.189638 6.770313 6.549474 6.575205 6.837295 25 C 7.235414 5.579379 5.299304 5.214908 5.529725 26 C 3.193637 2.500483 1.520111 2.535430 3.005847 27 C 3.505056 3.549057 2.527362 3.634943 3.696361 28 C 4.156027 4.682149 3.803578 4.789656 4.712314 29 C 4.520872 5.038528 4.344057 5.138001 5.153595 30 C 4.277716 4.361768 3.843308 4.427352 4.681242 31 C 3.628492 3.091632 2.556930 3.118308 3.634366 32 H 3.125425 4.440466 5.149441 6.561016 7.512669 33 H 1.080963 2.858911 3.495187 4.821287 5.814928 34 H 4.215150 2.625044 1.921638 2.517481 3.105591 35 H 4.912267 2.757077 2.171614 1.093877 2.160373 36 H 8.063461 5.684066 5.844448 4.953091 5.701458 37 H 8.460063 6.447856 6.752205 6.297121 7.059296 38 H 9.903343 8.242132 8.490583 8.261666 8.866955 39 H 8.439276 7.243998 6.900975 7.053351 7.171945 40 H 6.699389 5.113394 4.592590 4.584508 4.738467 41 H 3.752510 3.784735 2.716777 3.877877 3.845718 42 H 5.346198 6.082845 5.428264 6.192958 6.127410 43 H 4.970935 5.045140 4.692796 5.099410 5.394511 44 H 2.759454 1.091477 2.191811 2.837813 4.246147 45 H 3.315839 1.091664 2.183754 2.738531 4.175284 46 H 5.931349 4.199236 2.760659 2.162458 1.092017 47 H 6.775589 4.719225 3.508383 2.175909 1.093365 48 H 5.770922 4.236026 2.811584 2.171050 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227144 1.371365 0.000000 19 C 7.729396 6.613769 5.696992 0.000000 20 C 3.589491 2.535883 1.466910 4.230223 0.000000 21 C 4.716664 3.035330 2.501077 3.718919 1.401968 22 C 5.971229 4.412384 3.772078 2.452438 2.423549 23 C 6.315902 5.208336 4.266719 1.430294 2.799934 24 C 5.529674 4.940298 3.758775 2.454166 2.423149 25 C 4.145906 3.758083 2.480769 3.721212 1.401719 26 C 3.850944 6.218221 5.724556 10.232537 6.719674 27 C 4.874081 7.224524 6.535288 10.466030 7.335728 28 C 6.135474 8.524724 7.894753 11.802136 8.721265 29 C 6.577665 8.974763 8.533195 12.849102 9.512165 30 C 5.862132 8.191596 7.934888 12.668266 9.052236 31 C 4.509271 6.818708 6.572928 11.426736 7.716767 32 H 6.666062 7.780565 6.865130 8.555846 6.899787 33 H 5.689367 7.583474 7.137556 11.106343 7.960783 34 H 2.466898 4.186141 3.162039 7.043819 3.747563 35 H 2.120463 4.265972 4.329924 9.787360 5.693289 36 H 3.493607 1.080799 2.212808 6.609865 2.938515 37 H 4.822748 2.750517 2.726340 4.587249 2.160736 38 H 6.864100 5.083339 4.650558 2.668743 3.409636 39 H 6.173799 5.880402 4.631044 2.672233 3.408905 40 H 3.759210 4.020264 2.676317 4.599043 2.149699 41 H 4.895908 7.126562 6.260986 9.700411 6.873211 42 H 7.646478 10.046796 9.613976 13.866516 10.585832 43 H 6.503848 8.747472 8.633269 13.561274 9.826222 44 H 3.391088 5.110478 4.976071 9.817007 6.080221 45 H 2.538430 3.851278 3.471616 8.059193 4.408895 46 H 2.756617 4.809245 4.181254 8.532938 5.063708 47 H 2.706579 4.537496 4.425069 9.433371 5.599313 48 H 3.435132 5.729318 5.403223 10.203081 6.511243 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402073 0.000000 24 C 2.788949 2.426212 1.401183 0.000000 25 C 2.415484 2.790291 2.412740 1.386619 0.000000 26 C 7.976866 9.013246 8.974485 7.878178 6.674839 27 C 8.648397 9.548001 9.309296 8.102791 7.029365 28 C 10.034810 10.933347 10.671130 9.445026 8.397445 29 C 10.789413 11.789032 11.654664 10.483207 9.352590 30 C 10.266420 11.368379 11.397146 10.318031 9.095828 31 C 8.908347 10.036100 10.125611 9.096300 7.840164 32 H 7.636043 8.050327 7.778375 7.045388 6.576818 33 H 8.968057 9.908819 9.951398 9.050673 8.016398 34 H 5.061131 5.945636 5.793774 4.687618 3.508076 35 H 6.794930 8.062324 8.387456 7.527397 6.153577 36 H 2.941170 4.260888 5.276611 5.282244 4.283273 37 H 1.085934 2.137072 3.392384 3.874557 3.402945 38 H 2.151566 1.085309 2.155611 3.407127 3.875527 39 H 3.874245 3.407450 2.155030 1.085331 2.151524 40 H 3.395965 3.875025 3.398661 2.147659 1.084779 41 H 8.202365 8.985813 8.615196 7.357878 6.387808 42 H 11.868606 12.856087 12.693061 11.502354 10.394743 43 H 10.993958 12.148766 12.261274 11.228052 9.972495 44 H 7.022048 8.176128 8.500728 7.741038 6.514106 45 H 5.322748 6.427521 6.748364 6.052456 4.867198 46 H 6.428902 7.406933 7.269788 6.099761 4.872694 47 H 6.816210 7.962801 8.092939 7.105540 5.794948 48 H 7.825774 8.918603 8.900792 7.774848 6.497952 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571914 5.487390 6.306270 7.116178 7.182195 33 H 2.989318 3.376997 3.751080 3.807193 3.456289 34 H 3.193788 3.607890 4.995346 5.875802 5.633264 35 H 2.757305 4.045224 5.007558 5.056788 4.096104 36 H 7.272268 8.299778 9.595328 10.015200 9.187421 37 H 8.270784 9.083527 10.455646 11.094985 10.447288 38 H 9.986939 10.564540 11.950225 12.776620 12.311802 39 H 8.111571 8.151293 9.439581 10.571201 10.547926 40 H 5.867623 6.110827 7.457722 8.460246 8.292144 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711108 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469066 5.685092 6.099252 5.399208 46 H 3.329324 3.690753 4.799112 5.505120 5.269626 47 H 4.014953 4.757342 5.694874 6.019869 5.451316 48 H 2.667982 3.212451 3.980589 4.301713 3.905985 31 32 33 34 35 31 C 0.000000 32 H 6.463177 0.000000 33 H 3.022487 4.157387 0.000000 34 H 4.431282 4.800557 4.800474 0.000000 35 H 2.815096 7.094894 4.787314 3.515896 0.000000 36 H 7.816758 8.575898 8.517929 5.223284 5.213521 37 H 9.066894 8.097327 9.155893 5.586615 6.807357 38 H 10.965673 8.790872 10.749733 6.965919 8.935943 39 H 9.403194 7.106827 9.317433 4.984118 8.067131 40 H 7.093417 6.253243 7.431084 2.742691 5.604656 41 H 3.370407 5.086201 3.914456 3.164240 4.529034 42 H 3.392303 7.889372 4.569380 6.930115 6.067429 43 H 2.136292 7.998643 4.032676 6.554412 4.565075 44 H 2.767165 5.160397 2.733508 3.624444 2.602151 45 H 4.082685 4.580718 3.813242 2.537455 3.037213 46 H 4.264764 7.234248 6.100293 2.667524 3.062574 47 H 4.444954 8.479185 6.765118 3.926272 2.525896 48 H 3.092717 7.761503 5.618080 3.760750 2.483253 36 37 38 39 40 36 H 0.000000 37 H 2.331116 0.000000 38 H 4.731323 2.467779 0.000000 39 H 6.296135 4.959792 4.299592 0.000000 40 H 4.746632 4.296718 4.960281 2.483314 0.000000 41 H 8.201729 8.749290 10.023320 7.304436 5.427780 42 H 11.083653 12.179554 13.847774 11.548957 9.483166 43 H 9.694053 11.090678 13.060923 11.510499 9.209661 44 H 5.999634 7.019030 8.976813 8.268293 6.087400 45 H 4.752405 5.403491 7.238129 6.643981 4.580074 46 H 5.825238 6.874962 8.440180 6.319040 3.973764 47 H 5.436871 7.020022 8.906555 7.509990 5.108091 48 H 6.734037 8.116895 9.917059 8.031055 5.642057 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905358 4.471913 0.000000 45 H 4.544722 7.154069 6.047155 1.775763 0.000000 46 H 3.528935 6.471868 6.104958 4.763976 4.384931 47 H 4.924635 6.946465 6.033018 4.946455 4.832033 48 H 3.565920 5.209376 4.607687 4.432786 4.734098 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342953 0.0740189 0.0660844 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0436286740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9892627323 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001513 -0.000010137 0.000004502 2 9 -0.000000700 -0.000001042 0.000000603 3 9 -0.000000619 0.000001472 0.000001871 4 8 -0.000002776 -0.000006176 0.000001301 5 7 -0.000002921 0.000000812 0.000001110 6 7 0.000000118 -0.000001840 0.000000437 7 7 -0.000002842 -0.000000085 0.000000819 8 7 0.000002079 -0.000001192 -0.000000516 9 7 -0.009857546 0.005782517 -0.008823387 10 6 -0.000000395 0.000000684 0.000001403 11 6 -0.000000432 0.000002377 0.000000158 12 6 0.000000533 -0.000000327 0.000000254 13 6 0.000003015 -0.000000761 -0.000000735 14 6 -0.000000287 -0.000002600 -0.000003039 15 6 -0.000003353 -0.000001408 -0.000000406 16 6 0.000008205 -0.000000741 0.000000179 17 6 -0.000006846 0.000005216 0.000001887 18 6 0.000011152 -0.000005358 0.000000631 19 6 0.009591111 -0.005626292 0.008587266 20 6 -0.000025740 0.000014536 -0.000023353 21 6 0.000019053 -0.000020055 0.000041484 22 6 -0.000128638 0.000059736 0.000057373 23 6 0.000314349 -0.000184421 0.000283006 24 6 0.000024310 0.000002626 -0.000151475 25 6 0.000042938 -0.000015874 0.000015105 26 6 0.000000875 0.000001578 -0.000000047 27 6 0.000000604 -0.000000483 0.000000395 28 6 0.000002740 0.000000335 -0.000000667 29 6 0.000000252 0.000000473 0.000000305 30 6 0.000000643 -0.000000129 -0.000000187 31 6 0.000000786 -0.000000287 -0.000000616 32 1 -0.000001271 0.000001194 0.000001268 33 1 -0.000000828 0.000000744 0.000000617 34 1 0.000003870 0.000006090 -0.000001692 35 1 0.000002230 0.000003396 0.000001494 36 1 -0.000001419 -0.000000167 0.000000121 37 1 0.000002403 -0.000003888 0.000003512 38 1 0.000001895 -0.000001362 -0.000005219 39 1 -0.000003576 0.000002173 0.000004363 40 1 0.000004399 -0.000002324 0.000001947 41 1 0.000001036 0.000001042 0.000000159 42 1 0.000000878 0.000000580 0.000000322 43 1 0.000000395 -0.000000202 -0.000000215 44 1 -0.000000677 -0.000000843 -0.000001461 45 1 -0.000000990 0.000001441 0.000000666 46 1 0.000001025 -0.000000270 -0.000000350 47 1 0.000000923 -0.000000806 -0.000001572 48 1 0.000001552 0.000000046 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857546 RMS 0.001679355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438051 RMS 0.000895809 Search for a local minimum. Step number 217 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313817 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56616 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59150 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86056 0.00000 0.00000 0.00000 0.00000 1.86056 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15488 0.00000 0.00000 0.00001 0.00001 2.15489 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24378 0.00000 0.00000 0.00001 0.00001 2.24379 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10648 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14022 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10443 -0.00000 0.00000 -0.00000 -0.00000 -3.10443 D5 1.19027 -0.00000 0.00000 -0.00001 -0.00001 1.19026 D6 -0.92781 -0.00000 0.00000 -0.00001 -0.00001 -0.92782 D7 -3.03130 -0.00000 0.00000 -0.00001 -0.00001 -3.03131 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 0.00000 0.00000 0.00000 0.00000 -3.03827 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58764 0.00000 0.00000 0.00000 0.00000 -1.58763 D15 2.55537 0.00000 0.00000 0.00001 0.00001 2.55538 D16 0.50311 0.00000 0.00000 0.00001 0.00001 0.50312 D17 1.42468 0.00000 0.00000 0.00000 0.00000 1.42469 D18 -0.71549 0.00000 0.00000 0.00000 0.00000 -0.71549 D19 -2.76775 0.00000 0.00000 0.00000 0.00000 -2.76775 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13227 0.00000 0.00000 0.00000 0.00000 3.13228 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99813 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09738 0.00000 0.00000 0.00001 0.00001 3.09738 D56 -1.08686 0.00000 0.00000 0.00000 0.00000 -1.08686 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10010 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99885 0.00000 0.00000 0.00000 0.00000 0.99885 D63 2.33668 0.00001 0.00000 0.00002 0.00002 2.33670 D64 -0.80250 0.00000 0.00000 0.00001 0.00001 -0.80249 D65 -1.81479 0.00001 0.00000 0.00002 0.00002 -1.81477 D66 1.32921 0.00000 0.00000 0.00001 0.00001 1.32922 D67 0.27412 0.00001 0.00000 0.00002 0.00002 0.27414 D68 -2.86506 0.00000 0.00000 0.00001 0.00001 -2.86505 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03171 D73 2.84720 0.00001 0.00000 0.00002 0.00002 2.84722 D74 -0.29386 0.00001 0.00000 0.00002 0.00002 -0.29383 D75 -0.30916 0.00001 0.00000 0.00002 0.00002 -0.30914 D76 2.83297 0.00001 0.00000 0.00002 0.00002 2.83299 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03702 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 0.00000 0.00000 0.00000 0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033035 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997756 7.961668 6.676993 2 9 0 -2.063527 10.764152 2.812894 3 9 0 2.428421 9.543444 0.019612 4 8 0 1.047487 8.399329 4.456524 5 7 0 1.088938 11.116279 5.117648 6 7 0 2.051761 10.814859 6.012685 7 7 0 2.795411 12.356528 4.528978 8 7 0 -0.522214 7.364850 6.469241 9 7 0 3.799225 4.342828 11.942314 10 6 0 3.048747 11.586660 5.618469 11 6 0 1.553517 12.025813 4.237695 12 6 0 -0.156063 10.396354 5.119362 13 6 0 -0.093556 9.161819 4.176113 14 6 0 -1.385835 8.298887 4.350461 15 6 0 -1.353817 7.072768 3.431120 16 6 0 -1.511362 7.857989 5.780233 17 6 0 -2.202680 7.295309 8.044606 18 6 0 -0.884834 7.047137 7.757624 19 6 0 3.019353 4.800300 11.244184 20 6 0 0.116519 6.480594 8.667597 21 6 0 -0.085712 6.464536 10.054884 22 6 0 0.860975 5.912569 10.902951 23 6 0 2.040203 5.370182 10.372287 24 6 0 2.257584 5.392069 8.988038 25 6 0 1.302225 5.943141 8.147730 26 6 0 0.035859 9.647305 2.741439 27 6 0 1.180566 9.352436 2.001751 28 6 0 1.317601 9.841291 0.709968 29 6 0 0.344383 10.629967 0.111196 30 6 0 -0.802763 10.931786 0.839167 31 6 0 -0.936575 10.439790 2.128196 32 1 0 3.994110 11.598951 6.142842 33 1 0 0.957592 12.408572 3.421085 34 1 0 0.911137 8.008115 5.338974 35 1 0 -2.250429 8.920722 4.100727 36 1 0 -2.740974 7.099729 8.961186 37 1 0 -0.981983 6.907645 10.478671 38 1 0 0.703382 5.905148 11.976721 39 1 0 3.173617 4.974693 8.582326 40 1 0 1.462442 5.957674 7.074949 41 1 0 1.963379 8.752512 2.449149 42 1 0 0.488773 10.996667 -0.899341 43 1 0 -1.595953 11.543552 0.422127 44 1 0 -0.966175 11.065339 4.823558 45 1 0 -0.324437 10.071532 6.147891 46 1 0 -0.460525 6.479313 3.636891 47 1 0 -2.237159 6.447619 3.587147 48 1 0 -1.328234 7.382593 2.383094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863945 0.000000 3 F 8.733048 5.428642 0.000000 4 O 4.635301 4.239377 4.785621 0.000000 5 N 5.392976 3.920960 5.500727 2.796537 0.000000 6 N 5.837775 5.213140 6.138020 3.043845 1.348692 7 N 7.582186 5.393504 5.327524 4.326652 2.190160 8 N 2.554928 5.224919 7.419585 2.754113 4.300678 9 N 9.328374 12.607600 13.079616 8.947867 9.990063 10 C 7.128901 5.889238 5.992224 3.938812 2.076760 11 C 6.571265 4.087157 4.971905 3.668152 1.348110 12 C 4.053286 3.015541 5.780525 2.424046 1.438167 13 C 4.016110 2.882122 4.876731 1.400715 2.470768 14 C 2.850396 2.983440 5.903704 2.437702 3.827633 15 C 3.745447 3.809490 5.661091 2.928733 5.016115 16 C 1.739049 4.189961 7.179652 2.931376 4.221023 17 C 1.716551 6.278778 9.534240 4.965559 5.831093 18 C 2.543338 6.297291 8.779866 4.057037 5.236713 19 C 8.188961 11.510424 12.199904 7.931809 9.008470 20 C 3.981808 7.574895 9.461163 4.720316 5.919233 21 C 4.704418 8.651293 10.793852 6.030688 6.884389 22 C 6.078431 9.876214 11.579603 6.911959 7.784619 23 C 6.764024 10.152829 11.168917 6.719931 7.844346 24 C 6.289861 9.255468 9.884117 5.571585 7.008012 25 C 4.972660 7.939201 8.960849 4.441031 5.999021 26 C 5.247168 2.379049 3.625395 2.349968 2.985503 27 C 6.422655 3.629744 2.350001 2.636670 3.581668 28 C 7.600044 4.087298 1.341352 4.023543 4.594075 29 C 7.835777 3.621492 2.352049 4.934772 5.084823 30 C 6.907952 2.348026 3.611055 4.787697 4.681663 31 C 5.575043 1.357956 4.070965 3.677104 3.673848 32 H 7.899451 6.962788 6.646084 4.665173 3.118336 33 H 6.783853 3.493018 4.684263 4.141768 2.136726 34 H 4.131815 4.777599 5.740644 0.974863 3.121103 35 H 2.848759 2.256476 6.239785 3.357781 4.123830 36 H 2.454876 7.189467 10.613489 6.027718 6.750829 37 H 4.430244 8.649076 11.312392 6.527643 7.123334 38 H 6.783422 10.735057 12.616871 7.930493 8.622727 39 H 7.116049 9.707310 9.733903 5.768084 7.353159 40 H 4.905887 7.328016 7.972995 3.604167 5.530076 41 H 6.566045 4.516081 2.597016 2.234535 3.670548 42 H 8.875130 4.510986 2.592019 5.978597 6.048029 43 H 7.342908 2.557705 4.511988 5.757628 5.425783 44 H 4.146723 2.310339 6.075965 3.361125 2.076674 45 H 3.446463 3.824443 6.738910 2.745753 2.037284 46 H 4.228136 4.648488 5.551542 2.575337 5.108320 47 H 3.523918 4.388858 6.639207 3.918403 5.933105 48 H 4.643296 3.487166 4.936373 3.313142 5.221199 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328551 6.299849 0.000000 9 N 8.949935 10.962873 7.600130 0.000000 10 C 1.321009 1.357891 5.594574 9.645068 0.000000 11 C 2.205730 1.317771 5.568934 11.110023 2.082092 12 C 2.418193 3.591940 3.338601 9.941940 3.454960 13 C 3.272296 4.321668 2.944704 9.934299 4.223070 14 C 4.572763 5.829162 2.471334 10.008570 5.664169 15 C 5.680289 6.807313 3.163393 10.317308 6.674002 16 C 4.636050 6.352227 1.302433 8.861712 5.892686 17 C 5.883553 7.934512 2.304469 7.741584 7.202730 18 C 5.085679 7.222049 1.375633 6.838518 6.376230 19 C 8.029928 10.111416 6.474542 1.142307 8.815000 20 C 5.438711 7.670152 2.454111 5.371791 6.630766 21 C 6.311377 8.576251 3.722625 4.812148 7.466108 22 C 7.026031 9.267911 4.866222 3.489652 8.056513 23 C 6.975011 9.139126 5.077248 2.571887 7.890535 24 C 6.188840 8.287108 4.238334 3.493610 7.095977 25 C 5.371579 7.513755 2.857825 4.816106 6.426260 26 C 4.015979 4.260318 4.406535 11.267498 4.595203 27 C 4.357206 4.244899 5.177685 11.435398 4.643545 28 C 5.441106 4.805744 6.533522 12.749791 5.489679 29 C 6.146291 5.339040 7.199772 13.836163 6.209582 30 C 5.909929 5.347097 6.670793 13.706661 6.172902 31 C 4.915290 4.833772 5.335880 12.486699 5.420342 32 H 2.098681 2.148339 6.199301 9.291027 1.081124 33 H 3.233189 2.146558 6.076200 12.072384 3.142764 34 H 3.103663 4.807835 1.935404 8.085758 4.177737 35 H 5.074660 6.119531 3.319235 10.910816 6.123074 36 H 6.742860 8.827795 3.347085 7.698171 8.051533 37 H 6.664455 8.908304 4.061521 5.619652 7.858850 38 H 7.841755 10.073022 5.827963 3.467891 8.843511 39 H 6.478361 8.429956 4.882330 3.475653 7.246941 40 H 5.006790 7.014564 2.507167 5.635559 6.026872 41 H 4.118236 4.243453 4.925943 10.627126 4.388053 42 H 7.088870 6.052805 8.276968 14.837142 7.027333 43 H 6.714994 6.067226 7.428462 14.617561 6.969726 44 H 3.253413 3.987916 4.074186 10.889347 4.125925 45 H 2.493417 4.192319 2.732857 9.132250 3.735542 46 H 5.545533 6.777802 2.968196 9.575494 6.505893 47 H 6.584136 7.818504 3.476897 10.520308 7.647013 48 H 6.031479 6.808031 4.164922 11.265420 6.877485 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304407 1.554896 0.000000 14 C 4.747892 2.550081 1.563660 0.000000 15 C 5.799639 3.915482 2.550962 1.532835 0.000000 16 C 5.398487 2.952437 2.506661 1.501465 2.481880 17 C 7.139975 4.728866 4.785133 3.914219 4.696206 18 C 6.566785 4.325366 4.233819 3.664238 4.351924 19 C 10.170919 8.883273 8.869650 8.897708 9.237570 20 C 7.241440 5.291262 5.235125 4.919443 5.471130 21 C 8.213072 6.310588 6.468025 6.131525 6.771432 22 C 9.070667 7.388410 7.531209 7.326513 7.879063 23 C 9.064629 7.594683 7.571130 7.521797 7.911888 24 C 8.189507 6.770171 6.549313 6.575044 6.837127 25 C 7.235359 5.579313 5.299230 5.214831 5.529650 26 C 3.193644 2.500484 1.520110 2.535428 3.005845 27 C 3.505065 3.549061 2.527364 3.634944 3.696360 28 C 4.156038 4.682151 3.803578 4.789652 4.712310 29 C 4.520883 5.038526 4.344053 5.137991 5.153585 30 C 4.277726 4.361763 3.843302 4.427338 4.681229 31 C 3.628500 3.091627 2.556923 3.118295 3.634356 32 H 3.125427 4.440461 5.149432 6.561010 7.512663 33 H 1.080964 2.858914 3.495195 4.821296 5.814939 34 H 4.215135 2.625040 1.921637 2.517496 3.105608 35 H 4.912266 2.757077 2.171615 1.093878 2.160375 36 H 8.063518 5.684111 5.844482 4.953097 5.701453 37 H 8.460152 6.447901 6.752247 6.297111 7.059285 38 H 9.903423 8.242145 8.490613 8.261638 8.866945 39 H 8.439125 7.243845 6.900808 7.053194 7.171785 40 H 6.699300 5.113293 4.592486 4.584408 4.738380 41 H 3.752517 3.784744 2.716784 3.877885 3.845724 42 H 5.346210 6.082842 5.428260 6.192947 6.127399 43 H 4.970945 5.045132 4.692788 5.099393 5.394495 44 H 2.759455 1.091477 2.191812 2.837814 4.246148 45 H 3.315836 1.091664 2.183756 2.738538 4.175291 46 H 5.931357 4.199242 2.760664 2.162459 1.092017 47 H 6.775594 4.719232 3.508389 2.175912 1.093365 48 H 5.770920 4.236024 2.811581 2.171047 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227127 1.371374 0.000000 19 C 7.728622 6.613017 5.696232 0.000000 20 C 3.589441 2.535855 1.466878 4.229495 0.000000 21 C 4.716655 3.035285 2.501085 3.718272 1.402041 22 C 5.971171 4.412265 3.772025 2.451974 2.423566 23 C 6.315834 5.208288 4.266671 1.429582 2.799918 24 C 5.529532 4.940277 3.758717 2.453707 2.423164 25 C 4.145836 3.758105 2.480769 3.720570 1.401790 26 C 3.850950 6.218241 5.724566 10.231880 6.719667 27 C 4.874092 7.224557 6.535316 10.465450 7.335746 28 C 6.135480 8.524748 7.894775 11.801579 8.721282 29 C 6.577661 8.974768 8.533200 12.848498 9.512162 30 C 5.862122 8.191586 7.934878 12.667600 9.052211 31 C 4.509263 6.818701 6.572916 11.426043 7.716736 32 H 6.666071 7.780633 6.865175 8.555437 6.899832 33 H 5.689386 7.583516 7.137583 11.105743 7.960793 34 H 2.466931 4.186215 3.162097 7.043164 3.747596 35 H 2.120463 4.265962 4.329904 9.786596 5.693239 36 H 3.493618 1.080801 2.212823 6.609147 2.938501 37 H 4.822729 2.750464 2.726351 4.586677 2.160802 38 H 6.864047 5.083234 4.650522 2.668524 3.409670 39 H 6.173666 5.880388 4.631002 2.672022 3.408937 40 H 3.759122 4.020276 2.676318 4.598479 2.149763 41 H 4.895928 7.126614 6.261032 9.699881 6.873252 42 H 7.646473 10.046799 9.613981 13.865930 10.585830 43 H 6.503832 8.747450 8.633247 13.560584 9.826184 44 H 3.391098 5.110501 4.976073 9.816292 6.080194 45 H 2.538451 3.851329 3.471635 8.058475 4.408878 46 H 2.756614 4.809252 4.181256 8.532265 5.063693 47 H 2.706575 4.537478 4.425051 9.432645 5.599273 48 H 3.435126 5.729310 5.403212 10.202385 6.511213 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789154 2.426587 1.401385 0.000000 25 C 2.415669 2.790497 2.412788 1.386545 0.000000 26 C 7.976921 9.013287 8.974464 7.878013 6.674766 27 C 8.648490 9.548098 9.309306 8.102633 7.029306 28 C 10.034900 10.933447 10.671147 9.444871 8.397388 29 C 10.789473 11.789091 11.654661 10.483045 9.352523 30 C 10.266447 11.368391 11.397117 10.317863 9.095750 31 C 8.908367 10.036096 10.125570 9.096129 7.840081 32 H 7.636180 8.050473 7.778401 7.045286 6.576779 33 H 8.968129 9.908869 9.951391 9.050539 8.016342 34 H 5.061240 5.945727 5.793766 4.687460 3.508017 35 H 6.794912 8.062262 8.387390 7.527242 6.153501 36 H 2.941099 4.260732 5.276570 5.282273 4.283324 37 H 1.085929 2.136980 3.392450 3.874758 3.403110 38 H 2.151521 1.085299 2.155803 3.407495 3.875723 39 H 3.874440 3.407818 2.155226 1.085321 2.151481 40 H 3.396130 3.875228 3.398733 2.147572 1.084776 41 H 8.202488 8.985951 8.615229 7.357730 6.387763 42 H 11.868669 12.856153 12.693064 11.502194 10.394678 43 H 10.993964 12.148750 12.261232 11.227881 9.972412 44 H 7.022063 8.176095 8.500677 7.740898 6.514037 45 H 5.322782 6.427501 6.748314 6.052325 4.867135 46 H 6.428945 7.406969 7.269757 6.099589 4.872621 47 H 6.816203 7.962769 8.092886 7.105386 5.794881 48 H 7.825794 8.918608 8.900751 7.774674 6.497874 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571913 5.487394 6.306282 7.116192 7.182205 33 H 2.989331 3.377009 3.751093 3.807207 3.456305 34 H 3.193782 3.607886 4.995342 5.875796 5.633256 35 H 2.757299 4.045220 5.007548 5.056770 4.096082 36 H 7.272290 8.299813 9.595353 10.015205 9.187411 37 H 8.270822 9.083600 10.455713 11.095020 10.447290 38 H 9.986980 10.564636 11.950323 12.776677 12.311811 39 H 8.111398 8.151125 9.439417 10.571032 10.547752 40 H 5.867523 6.110744 7.457644 8.460156 8.292040 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711108 3.937655 4.861641 4.910546 3.989976 45 H 3.451622 4.469072 5.685095 6.099250 5.399202 46 H 3.329326 3.690759 4.799116 5.505119 5.269622 47 H 4.014950 4.757340 5.694865 6.019853 5.451297 48 H 2.667973 3.212442 3.980576 4.301698 3.905970 31 32 33 34 35 31 C 0.000000 32 H 6.463179 0.000000 33 H 3.022504 4.157389 0.000000 34 H 4.431273 4.800524 4.800466 0.000000 35 H 2.815077 7.094887 4.787318 3.515908 0.000000 36 H 7.816752 8.575980 8.517977 5.223362 5.213512 37 H 9.066892 8.097486 9.155963 5.586719 6.807320 38 H 10.965669 8.791043 10.749793 6.966012 8.935881 39 H 9.403018 7.106693 9.317281 4.983953 8.066978 40 H 7.093308 6.253173 7.430994 2.742600 5.604557 41 H 3.370408 5.086202 3.914466 3.164241 4.529038 42 H 3.392302 7.889390 4.569392 6.930109 6.067410 43 H 2.136292 7.998653 4.032692 6.554403 4.565049 44 H 2.767158 5.160395 2.733511 3.624441 2.602148 45 H 4.082679 4.580708 3.813243 2.537456 3.037217 46 H 4.264758 7.234243 6.100307 2.667542 3.062577 47 H 4.444939 8.479181 6.765129 3.926297 2.525901 48 H 3.092705 7.761490 5.618086 3.760756 2.483253 36 37 38 39 40 36 H 0.000000 37 H 2.331031 0.000000 38 H 4.731180 2.467714 0.000000 39 H 6.296165 4.959984 4.299968 0.000000 40 H 4.746671 4.296857 4.960474 2.483255 0.000000 41 H 8.201783 8.749395 10.023457 7.304275 5.427714 42 H 11.083654 12.179589 13.847838 11.548790 9.483079 43 H 9.694028 11.090657 13.060903 11.510324 9.209553 44 H 5.999662 7.019043 8.976789 8.268142 6.087297 45 H 4.752462 5.403536 7.238124 6.643841 4.579978 46 H 5.825245 6.874979 8.440208 6.318876 3.973683 47 H 5.436853 7.019985 8.906515 7.509847 5.108019 48 H 6.734028 8.116885 9.917055 8.030885 5.641965 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905350 4.471902 0.000000 45 H 4.544734 7.154066 6.047145 1.775764 0.000000 46 H 3.528948 6.471867 6.104951 4.763979 4.384938 47 H 4.924641 6.946447 6.032995 4.946458 4.832045 48 H 3.565916 5.209360 4.607672 4.432783 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344418 0.0740732 0.0661371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9301324010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8757855155 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002729 0.000005686 -0.000028587 2 9 0.000002161 0.000000849 -0.000004358 3 9 0.000007250 -0.000000194 -0.000003856 4 8 0.000001829 0.000004203 -0.000012873 5 7 0.000004168 0.000003264 0.000002092 6 7 -0.000001044 0.000002963 -0.000004443 7 7 0.000005675 0.000004007 0.000001129 8 7 -0.000005751 0.000011606 0.000003860 9 7 0.035484883 -0.020809945 0.031761235 10 6 -0.000003271 0.000001160 -0.000000924 11 6 -0.000004175 -0.000003210 0.000004370 12 6 -0.000005727 -0.000004178 0.000002106 13 6 -0.000001611 -0.000010112 0.000001623 14 6 0.000001289 -0.000006127 -0.000000423 15 6 -0.000001461 0.000004232 -0.000003563 16 6 -0.000023665 0.000007698 -0.000000353 17 6 0.000028498 -0.000007159 -0.000005246 18 6 -0.000042175 0.000007607 -0.000007243 19 6 -0.034528474 0.020252902 -0.030906775 20 6 0.000093211 -0.000048697 0.000083888 21 6 -0.000079238 0.000052235 -0.000152768 22 6 0.000460990 -0.000214045 -0.000206625 23 6 -0.001132776 0.000663757 -0.001017732 24 6 -0.000087289 -0.000008500 0.000546424 25 6 -0.000144563 0.000077647 -0.000052189 26 6 0.000004074 0.000002019 0.000003152 27 6 -0.000000681 0.000001519 -0.000001176 28 6 -0.000005956 0.000002354 0.000004215 29 6 0.000002163 -0.000000121 -0.000000486 30 6 -0.000000412 0.000000342 0.000000137 31 6 -0.000001843 -0.000000082 0.000001200 32 1 -0.000001036 0.000001223 0.000001184 33 1 -0.000000983 0.000000091 0.000000842 34 1 -0.000005223 -0.000004694 0.000014878 35 1 0.000002746 0.000001935 0.000001337 36 1 0.000003227 -0.000001567 -0.000003863 37 1 -0.000013701 0.000006650 -0.000014408 38 1 -0.000011206 0.000002301 0.000018188 39 1 0.000014697 -0.000004087 -0.000013664 40 1 -0.000014730 0.000006697 -0.000006582 41 1 0.000000010 0.000000648 0.000001823 42 1 0.000000886 0.000000636 0.000000006 43 1 0.000000212 -0.000000149 -0.000000367 44 1 0.000000046 -0.000000443 -0.000001042 45 1 -0.000002187 -0.000001562 -0.000001560 46 1 0.000000872 -0.000000404 0.000000860 47 1 0.000001199 0.000000635 0.000000349 48 1 0.000001820 -0.000001590 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035484883 RMS 0.006045019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971331 RMS 0.003224558 Search for a local minimum. Step number 218 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56616 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04272 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86056 -0.00001 0.00000 -0.00001 -0.00001 1.86056 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92144 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15488 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24379 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10648 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14022 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10443 0.00000 0.00000 0.00000 0.00000 -3.10443 D5 1.19026 -0.00000 0.00000 -0.00000 -0.00000 1.19026 D6 -0.92782 0.00000 0.00000 0.00000 0.00000 -0.92782 D7 -3.03131 -0.00000 0.00000 -0.00000 -0.00000 -3.03131 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 -0.00000 0.00000 -0.00000 -0.00000 -3.03827 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58763 0.00000 0.00000 0.00000 0.00000 -1.58763 D15 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 D16 0.50312 0.00000 0.00000 0.00000 0.00000 0.50312 D17 1.42469 0.00000 0.00000 0.00000 0.00000 1.42469 D18 -0.71549 0.00000 0.00000 0.00000 0.00000 -0.71548 D19 -2.76775 0.00000 0.00000 0.00000 0.00000 -2.76775 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00796 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04246 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04595 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05254 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99813 D55 3.09738 -0.00000 0.00000 -0.00000 -0.00000 3.09738 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08686 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99885 -0.00000 0.00000 -0.00000 -0.00000 0.99885 D63 2.33670 0.00001 0.00000 0.00001 0.00001 2.33670 D64 -0.80249 0.00001 0.00000 0.00001 0.00001 -0.80249 D65 -1.81477 0.00000 0.00000 0.00000 0.00000 -1.81477 D66 1.32922 0.00000 0.00000 0.00000 0.00000 1.32923 D67 0.27414 0.00001 0.00000 0.00001 0.00001 0.27414 D68 -2.86505 0.00001 0.00000 0.00001 0.00001 -2.86505 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84722 0.00000 0.00000 0.00000 0.00000 2.84722 D74 -0.29383 0.00000 0.00000 0.00000 0.00000 -0.29383 D75 -0.30914 0.00000 0.00000 0.00000 0.00000 -0.30914 D76 2.83299 0.00000 0.00000 0.00000 0.00000 2.83299 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03702 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998311 7.962121 6.676376 2 9 0 -2.063599 10.764548 2.812301 3 9 0 2.428518 9.543498 0.019435 4 8 0 1.047105 8.399500 4.456224 5 7 0 1.088693 11.116455 5.117339 6 7 0 2.051424 10.814979 6.012452 7 7 0 2.795296 12.356592 4.528798 8 7 0 -0.522795 7.365158 6.468809 9 7 0 3.816717 4.332036 11.958827 10 6 0 3.048493 11.586713 5.618313 11 6 0 1.553401 12.025954 4.237420 12 6 0 -0.156360 10.396612 5.118952 13 6 0 -0.093859 9.162069 4.175714 14 6 0 -1.386207 8.299228 4.349959 15 6 0 -1.354198 7.073104 3.430625 16 6 0 -1.511871 7.858351 5.779725 17 6 0 -2.203351 7.295717 8.044052 18 6 0 -0.885506 7.047466 7.757174 19 6 0 3.018846 4.800137 11.244476 20 6 0 0.115777 6.480861 8.667238 21 6 0 -0.086488 6.464797 10.054445 22 6 0 0.860218 5.912734 10.902552 23 6 0 2.039296 5.370349 10.372075 24 6 0 2.256715 5.392226 8.988036 25 6 0 1.301448 5.943353 8.147539 26 6 0 0.035714 9.647545 2.741050 27 6 0 1.180466 9.352590 2.001465 28 6 0 1.317654 9.841429 0.709692 29 6 0 0.344548 10.630173 0.110828 30 6 0 -0.802642 10.932079 0.838693 31 6 0 -0.936607 10.440098 2.127713 32 1 0 3.993815 11.598944 6.142761 33 1 0 0.957566 12.408747 3.420761 34 1 0 0.910646 8.008298 5.338672 35 1 0 -2.250741 8.921117 4.100152 36 1 0 -2.741718 7.100172 8.960595 37 1 0 -0.982755 6.907949 10.478206 38 1 0 0.702564 5.905320 11.976324 39 1 0 3.172767 4.974791 8.582402 40 1 0 1.461778 5.957851 7.074772 41 1 0 1.963194 8.752612 2.448938 42 1 0 0.489057 10.996858 -0.899698 43 1 0 -1.595750 11.543900 0.421577 44 1 0 -0.966401 11.065652 4.823078 45 1 0 -0.324844 10.071804 6.147467 46 1 0 -0.460962 6.479591 3.636470 47 1 0 -2.237594 6.448016 3.586587 48 1 0 -1.328511 7.382920 2.382598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863986 0.000000 3 F 8.733046 5.428644 0.000000 4 O 4.635274 4.239389 4.785617 0.000000 5 N 5.392961 3.920967 5.500722 2.796542 0.000000 6 N 5.837758 5.213149 6.138005 3.043853 1.348690 7 N 7.582174 5.393499 5.327511 4.326664 2.190163 8 N 2.554922 5.224938 7.419557 2.754078 4.300651 9 N 9.355555 12.633854 13.100973 8.972405 10.013811 10 C 7.128886 5.889240 5.992205 3.938824 2.076760 11 C 6.571251 4.087151 4.971902 3.668158 1.348110 12 C 4.053271 3.015556 5.780525 2.424045 1.438171 13 C 4.016097 2.882136 4.876733 1.400713 2.470771 14 C 2.850393 2.983464 5.903708 2.437695 3.827633 15 C 3.745446 3.809506 5.661095 2.928726 5.016115 16 C 1.739039 4.189987 7.179646 2.931357 4.221011 17 C 1.716564 6.278817 9.534212 4.965512 5.831059 18 C 2.543357 6.297331 8.779837 4.057000 5.236685 19 C 8.189741 11.511169 12.200389 7.932435 9.009060 20 C 3.981860 7.574955 9.461131 4.720294 5.919213 21 C 4.704471 8.651328 10.793752 6.030604 6.884329 22 C 6.078553 9.876284 11.579475 6.911879 7.784575 23 C 6.764093 10.152897 11.168877 6.719932 7.844338 24 C 6.289947 9.255629 9.884249 5.571729 7.008093 25 C 4.972692 7.939284 8.960881 4.441075 5.999030 26 C 5.247166 2.379052 3.625400 2.349969 2.985500 27 C 6.422645 3.629743 2.350005 2.636666 3.581663 28 C 7.600045 4.087296 1.341356 4.023539 4.594069 29 C 7.835792 3.621490 2.352051 4.934771 5.084818 30 C 6.907978 2.348022 3.611057 4.787698 4.681662 31 C 5.575064 1.357954 4.070969 3.677108 3.673849 32 H 7.899434 6.962790 6.646061 4.665185 3.118336 33 H 6.783840 3.493000 4.684268 4.141771 2.136724 34 H 4.131771 4.777615 5.740649 0.974871 3.121111 35 H 2.848765 2.256507 6.239797 3.357776 4.123833 36 H 2.454883 7.189507 10.613459 6.027668 6.750792 37 H 4.430311 8.649143 11.312329 6.527581 7.123294 38 H 6.783536 10.735133 12.616753 7.930419 8.622685 39 H 7.116129 9.707466 9.734033 5.768225 7.353236 40 H 4.905936 7.328116 7.973031 3.604219 5.530093 41 H 6.566022 4.516081 2.597020 2.234526 3.670541 42 H 8.875149 4.510982 2.592020 5.978595 6.048025 43 H 7.342944 2.557700 4.511990 5.757631 5.425783 44 H 4.146719 2.310353 6.075970 3.361124 2.076676 45 H 3.446438 3.824460 6.738908 2.745751 2.037289 46 H 4.228128 4.648501 5.551537 2.575328 5.108318 47 H 3.523918 4.388877 6.639215 3.918393 5.933103 48 H 4.643300 3.487177 4.936385 3.313143 5.221204 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328526 6.299825 0.000000 9 N 8.972412 10.983721 7.627024 0.000000 10 C 1.321009 1.357890 5.594549 9.665538 0.000000 11 C 2.205726 1.317773 5.568906 11.132793 2.082089 12 C 2.418199 3.591946 3.338578 9.967362 3.454966 13 C 3.272301 4.321673 2.944684 9.959853 4.223075 14 C 4.572767 5.829164 2.471334 10.035133 5.664172 15 C 5.680292 6.807315 3.163398 10.343212 6.674004 16 C 4.636042 6.352219 1.302439 8.888760 5.892679 17 C 5.883512 7.934478 2.304448 7.768532 7.202689 18 C 5.085644 7.222018 1.375635 6.865737 6.376193 19 C 8.030461 10.111889 6.475303 1.168766 8.815452 20 C 5.438676 7.670119 2.454149 5.398978 6.630724 21 C 6.311296 8.576171 3.722607 4.838424 7.466016 22 C 7.025957 9.267825 4.866245 3.514997 8.056412 23 C 6.974988 9.139093 5.077309 2.599057 7.890496 24 C 6.188901 8.287175 4.238472 3.518978 7.096028 25 C 5.371574 7.513754 2.857888 4.842400 6.426248 26 C 4.015976 4.260314 4.406519 11.292388 4.595199 27 C 4.357196 4.244892 5.177658 11.458832 4.643535 28 C 5.441092 4.805730 6.533499 12.772696 5.489661 29 C 6.146279 5.339022 7.199759 13.859926 6.209564 30 C 5.909923 5.347081 6.670790 13.731585 6.172889 31 C 4.915289 4.833763 5.335880 12.512127 5.420336 32 H 2.098681 2.148337 6.199276 9.309454 1.081124 33 H 3.233185 2.146560 6.076171 12.095725 3.142761 34 H 3.103678 4.807855 1.935353 8.110894 4.177756 35 H 5.074665 6.119535 3.319237 10.937663 6.123079 36 H 6.742815 8.827757 3.347063 7.724315 8.051487 37 H 6.664389 8.908245 4.061510 5.644688 7.858776 38 H 7.841680 10.072938 5.827981 3.489051 8.843411 39 H 6.478415 8.430017 4.882450 3.496862 7.246985 40 H 5.006785 7.014566 2.507236 5.660654 6.026859 41 H 4.118224 4.243452 4.925904 10.649648 4.388045 42 H 7.088857 6.052784 8.276955 14.860512 7.027312 43 H 6.714989 6.067208 7.428467 14.642878 6.969712 44 H 3.253416 3.987918 4.074171 10.915068 4.125927 45 H 2.493429 4.192329 2.732833 9.158022 3.735553 46 H 5.545536 6.777803 2.968197 9.600632 6.505895 47 H 6.584137 7.818504 3.476907 10.546395 7.647014 48 H 6.031487 6.808037 4.164927 11.290945 6.877492 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304407 1.554896 0.000000 14 C 4.747889 2.550077 1.563656 0.000000 15 C 5.799636 3.915479 2.550958 1.532834 0.000000 16 C 5.398473 2.952423 2.506649 1.501464 2.481884 17 C 7.139943 4.728841 4.785109 3.914215 4.696204 18 C 6.566756 4.325350 4.233806 3.664249 4.351937 19 C 10.171469 8.883946 8.870331 8.898454 9.238298 20 C 7.241416 5.291266 5.235133 4.919483 5.471169 21 C 8.213007 6.310558 6.467984 6.131522 6.771420 22 C 9.070609 7.388412 7.531189 7.326545 7.879074 23 C 9.064611 7.594704 7.571155 7.521854 7.911947 24 C 8.189588 6.770275 6.549455 6.575203 6.837314 25 C 7.235368 5.579342 5.299284 5.214906 5.529744 26 C 3.193639 2.500483 1.520111 2.535430 3.005847 27 C 3.505060 3.549057 2.527362 3.634942 3.696360 28 C 4.156031 4.682150 3.803578 4.789655 4.712313 29 C 4.520873 5.038529 4.344057 5.138001 5.153594 30 C 4.277715 4.361768 3.843308 4.427351 4.681240 31 C 3.628491 3.091632 2.556930 3.118308 3.634365 32 H 3.125425 4.440466 5.149438 6.561014 7.512666 33 H 1.080963 2.858911 3.495191 4.821289 5.814932 34 H 4.215146 2.625038 1.921637 2.517484 3.105599 35 H 4.912265 2.757076 2.171614 1.093877 2.160373 36 H 8.063483 5.684084 5.844456 4.953091 5.701448 37 H 8.460111 6.447891 6.752229 6.297129 7.059295 38 H 9.903369 8.242148 8.490596 8.261671 8.866959 39 H 8.439202 7.243944 6.900946 7.053347 7.171969 40 H 6.699316 5.113336 4.592555 4.584503 4.738493 41 H 3.752514 3.784735 2.716777 3.877876 3.845717 42 H 5.346200 6.082846 5.428264 6.192958 6.127408 43 H 4.970934 5.045140 4.692796 5.099410 5.394509 44 H 2.759453 1.091477 2.191811 2.837813 4.246146 45 H 3.315839 1.091664 2.183754 2.738531 4.175285 46 H 5.931353 4.199237 2.760660 2.162458 1.092017 47 H 6.775590 4.719225 3.508383 2.175909 1.093365 48 H 5.770922 4.236026 2.811584 2.171050 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227145 1.371365 0.000000 19 C 7.729396 6.613771 5.696992 0.000000 20 C 3.589492 2.535884 1.466910 4.230224 0.000000 21 C 4.716667 3.035328 2.501077 3.718919 1.401968 22 C 5.971231 4.412383 3.772078 2.452438 2.423550 23 C 6.315903 5.208338 4.266719 1.430294 2.799934 24 C 5.529672 4.940301 3.758776 2.454166 2.423149 25 C 4.145905 3.758086 2.480770 3.721212 1.401719 26 C 3.850945 6.218226 5.724558 10.232531 6.719673 27 C 4.874082 7.224528 6.535290 10.466026 7.335729 28 C 6.135475 8.524727 7.894755 11.802133 8.721265 29 C 6.577665 8.974767 8.533196 12.849097 9.512165 30 C 5.862133 8.191600 7.934889 12.668259 9.052234 31 C 4.509272 6.818713 6.572929 11.426729 7.716765 32 H 6.666064 7.780587 6.865134 8.555807 6.899778 33 H 5.689370 7.583488 7.137557 11.106319 7.960776 34 H 2.466901 4.186148 3.162043 7.043814 3.747563 35 H 2.120463 4.265972 4.329924 9.787358 5.693288 36 H 3.493607 1.080799 2.212808 6.609869 2.938517 37 H 4.822753 2.750513 2.726341 4.587249 2.160737 38 H 6.864102 5.083337 4.650558 2.668743 3.409636 39 H 6.173796 5.880406 4.631044 2.672233 3.408905 40 H 3.759207 4.020269 2.676318 4.599042 2.149699 41 H 4.895908 7.126566 6.260989 9.700409 6.873213 42 H 7.646478 10.046799 9.613977 13.866511 10.585832 43 H 6.503848 8.747477 8.633269 13.561266 9.826220 44 H 3.391090 5.110492 4.976071 9.816986 6.080213 45 H 2.538433 3.851296 3.471616 8.059170 4.408885 46 H 2.756616 4.809237 4.181258 8.532958 5.063719 47 H 2.706579 4.537484 4.425074 9.433394 5.599325 48 H 3.435131 5.729312 5.403226 10.203096 6.511250 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788949 2.426211 1.401183 0.000000 25 C 2.415484 2.790291 2.412740 1.386619 0.000000 26 C 7.976877 9.013254 8.974480 7.878161 6.674822 27 C 8.648410 9.548011 9.309293 8.102775 7.029349 28 C 10.034823 10.933358 10.671129 9.445011 8.397430 29 C 10.789424 11.789040 11.654661 10.483191 9.352575 30 C 10.266429 11.368386 11.397141 10.318015 9.095812 31 C 8.908356 10.036106 10.125605 9.096283 7.840147 32 H 7.636073 8.050344 7.778344 7.045315 6.576754 33 H 8.968074 9.908828 9.951379 9.050630 8.016358 34 H 5.061145 5.945645 5.793770 4.687600 3.508056 35 H 6.794932 8.062325 8.387454 7.527392 6.153573 36 H 2.941166 4.260886 5.276614 5.282250 4.283279 37 H 1.085934 2.137072 3.392384 3.874556 3.402945 38 H 2.151566 1.085309 2.155611 3.407127 3.875527 39 H 3.874245 3.407450 2.155030 1.085331 2.151524 40 H 3.395965 3.875024 3.398661 2.147659 1.084779 41 H 8.202379 8.985825 8.615195 7.357863 6.387792 42 H 11.868618 12.856096 12.693058 11.502339 10.394729 43 H 10.993966 12.148771 12.261268 11.228036 9.972480 44 H 7.022059 8.176131 8.500709 7.741002 6.514071 45 H 5.322761 6.427525 6.748344 6.052415 4.867157 46 H 6.428908 7.406942 7.269806 6.099786 4.872717 47 H 6.816210 7.962808 8.092960 7.105572 5.794979 48 H 7.825779 8.918611 8.900805 7.774865 6.497968 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571908 5.487382 6.306262 7.116171 7.182190 33 H 2.989323 3.377007 3.751090 3.807200 3.456292 34 H 3.193787 3.607890 4.995346 5.875802 5.633264 35 H 2.757305 4.045224 5.007558 5.056788 4.096105 36 H 7.272274 8.299783 9.595332 10.015204 9.187427 37 H 8.270807 9.083552 10.455671 11.095008 10.447309 38 H 9.986953 10.564557 11.950243 12.776636 12.311815 39 H 8.111544 8.151265 9.439555 10.571175 10.547900 40 H 5.867593 6.110796 7.457694 8.460219 8.292118 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711107 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469066 5.685092 6.099252 5.399208 46 H 3.329324 3.690752 4.799111 5.505119 5.269625 47 H 4.014953 4.757341 5.694872 6.019867 5.451314 48 H 2.667981 3.212449 3.980587 4.301710 3.905983 31 32 33 34 35 31 C 0.000000 32 H 6.463173 0.000000 33 H 3.022490 4.157387 0.000000 34 H 4.431281 4.800545 4.800472 0.000000 35 H 2.815096 7.094891 4.787313 3.515897 0.000000 36 H 7.816764 8.575928 8.517947 5.223292 5.213521 37 H 9.066914 8.097392 9.155935 5.586640 6.807363 38 H 10.965685 8.790913 10.749756 6.965934 8.935946 39 H 9.403168 7.106714 9.317369 4.984089 8.067124 40 H 7.093390 6.253142 7.431021 2.742649 5.604650 41 H 3.370407 5.086193 3.914467 3.164241 4.529034 42 H 3.392303 7.889364 4.569387 6.930115 6.067429 43 H 2.136292 7.998638 4.032677 6.554412 4.565075 44 H 2.767164 5.160398 2.733504 3.624439 2.602149 45 H 4.082685 4.580720 3.813241 2.537448 3.037212 46 H 4.264764 7.234246 6.100299 2.667535 3.062574 47 H 4.444952 8.479183 6.765120 3.926282 2.525896 48 H 3.092716 7.761497 5.618084 3.760757 2.483254 36 37 38 39 40 36 H 0.000000 37 H 2.331103 0.000000 38 H 4.731318 2.467778 0.000000 39 H 6.296142 4.959792 4.299592 0.000000 40 H 4.746641 4.296719 4.960280 2.483313 0.000000 41 H 8.201733 8.749316 10.023340 7.304409 5.427747 42 H 11.083657 12.179577 13.847790 11.548932 9.483140 43 H 9.694059 11.090697 13.060934 11.510474 9.209637 44 H 5.999652 7.019062 8.976826 8.268242 6.087348 45 H 4.752427 5.403528 7.238144 6.643925 4.580013 46 H 5.825227 6.874962 8.440186 6.319071 3.973796 47 H 5.436856 7.020012 8.906556 7.510031 5.108135 48 H 6.734029 8.116897 9.917064 8.031076 5.642077 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905359 4.471913 0.000000 45 H 4.544722 7.154069 6.047155 1.775763 0.000000 46 H 3.528936 6.471867 6.104957 4.763976 4.384932 47 H 4.924634 6.946463 6.033016 4.946453 4.832034 48 H 3.565919 5.209373 4.607685 4.432785 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342952 0.0740191 0.0660843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0438549103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9894889731 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001494 -0.000010075 0.000004522 2 9 -0.000000698 -0.000001038 0.000000605 3 9 -0.000000618 0.000001473 0.000001872 4 8 -0.000002748 -0.000006117 0.000001328 5 7 -0.000002892 0.000000760 0.000001080 6 7 0.000000106 -0.000001820 0.000000456 7 7 -0.000002843 -0.000000082 0.000000822 8 7 0.000002080 -0.000001200 -0.000000519 9 7 -0.009857577 0.005782413 -0.008823401 10 6 -0.000000396 0.000000687 0.000001405 11 6 -0.000000437 0.000002387 0.000000165 12 6 0.000000539 -0.000000296 0.000000255 13 6 0.000003002 -0.000000722 -0.000000727 14 6 -0.000000282 -0.000002562 -0.000003008 15 6 -0.000003315 -0.000001405 -0.000000406 16 6 0.000008191 -0.000000773 0.000000168 17 6 -0.000006863 0.000005160 0.000001869 18 6 0.000011157 -0.000005329 0.000000641 19 6 0.009591140 -0.005626193 0.008587280 20 6 -0.000025744 0.000014520 -0.000023356 21 6 0.000019078 -0.000020001 0.000041491 22 6 -0.000128643 0.000059724 0.000057372 23 6 0.000314351 -0.000184415 0.000283007 24 6 0.000024313 0.000002632 -0.000151475 25 6 0.000042908 -0.000015937 0.000015099 26 6 0.000000831 0.000001506 -0.000000076 27 6 0.000000628 -0.000000438 0.000000413 28 6 0.000002740 0.000000334 -0.000000667 29 6 0.000000255 0.000000478 0.000000307 30 6 0.000000643 -0.000000127 -0.000000186 31 6 0.000000782 -0.000000293 -0.000000619 32 1 -0.000001271 0.000001193 0.000001267 33 1 -0.000000824 0.000000735 0.000000610 34 1 0.000003846 0.000006040 -0.000001717 35 1 0.000002207 0.000003359 0.000001482 36 1 -0.000001419 -0.000000177 0.000000119 37 1 0.000002408 -0.000003876 0.000003511 38 1 0.000001897 -0.000001359 -0.000005219 39 1 -0.000003577 0.000002171 0.000004364 40 1 0.000004402 -0.000002315 0.000001947 41 1 0.000001032 0.000001035 0.000000155 42 1 0.000000877 0.000000579 0.000000321 43 1 0.000000394 -0.000000204 -0.000000216 44 1 -0.000000671 -0.000000832 -0.000001456 45 1 -0.000000997 0.000001430 0.000000662 46 1 0.000001029 -0.000000265 -0.000000357 47 1 0.000000928 -0.000000811 -0.000001565 48 1 0.000001542 0.000000046 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857577 RMS 0.001679353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438040 RMS 0.000895808 Search for a local minimum. Step number 219 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313817 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86056 0.00000 0.00000 0.00000 0.00000 1.86056 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26119 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15488 0.00000 0.00000 0.00001 0.00001 2.15489 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13975 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10443 -0.00000 0.00000 -0.00000 -0.00000 -3.10443 D5 1.19026 -0.00000 0.00000 -0.00001 -0.00001 1.19025 D6 -0.92782 -0.00000 0.00000 -0.00001 -0.00001 -0.92783 D7 -3.03131 -0.00000 0.00000 -0.00001 -0.00001 -3.03132 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03827 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58763 0.00000 0.00000 0.00000 0.00000 -1.58763 D15 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 D16 0.50312 0.00000 0.00000 0.00001 0.00001 0.50312 D17 1.42469 0.00000 0.00000 0.00000 0.00000 1.42469 D18 -0.71548 0.00000 0.00000 0.00000 0.00000 -0.71548 D19 -2.76775 0.00000 0.00000 0.00000 0.00000 -2.76774 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00796 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02285 D44 1.04246 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04595 0.00000 0.00000 0.00000 0.00000 1.04595 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11785 D47 -1.05254 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99813 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09738 0.00000 0.00000 0.00001 0.00001 3.09738 D56 -1.08686 0.00000 0.00000 0.00000 0.00000 -1.08686 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99885 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33670 0.00001 0.00000 0.00002 0.00002 2.33672 D64 -0.80249 0.00000 0.00000 0.00001 0.00001 -0.80247 D65 -1.81477 0.00001 0.00000 0.00002 0.00002 -1.81475 D66 1.32923 0.00000 0.00000 0.00001 0.00001 1.32924 D67 0.27414 0.00001 0.00000 0.00002 0.00002 0.27416 D68 -2.86505 0.00000 0.00000 0.00001 0.00001 -2.86503 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84722 0.00001 0.00000 0.00002 0.00002 2.84724 D74 -0.29383 0.00001 0.00000 0.00002 0.00002 -0.29381 D75 -0.30914 0.00001 0.00000 0.00002 0.00002 -0.30912 D76 2.83299 0.00001 0.00000 0.00002 0.00002 2.83301 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01360 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10404 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 0.00000 0.00000 0.00000 0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033035 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997767 7.961643 6.676985 2 9 0 -2.063521 10.764166 2.812904 3 9 0 2.428409 9.543433 0.019603 4 8 0 1.047482 8.399317 4.456518 5 7 0 1.088953 11.116266 5.117648 6 7 0 2.051779 10.814834 6.012676 7 7 0 2.795430 12.356507 4.528974 8 7 0 -0.522217 7.364858 6.469244 9 7 0 3.799236 4.342866 11.942323 10 6 0 3.048769 11.586630 5.618458 11 6 0 1.553532 12.025802 4.237697 12 6 0 -0.156053 10.396349 5.119364 13 6 0 -0.093557 9.161815 4.176112 14 6 0 -1.385840 8.298892 4.350462 15 6 0 -1.353835 7.072776 3.431116 16 6 0 -1.511367 7.857989 5.780233 17 6 0 -2.202691 7.295286 8.044599 18 6 0 -0.884840 7.047132 7.757623 19 6 0 3.019361 4.800330 11.244192 20 6 0 0.116516 6.480596 8.667598 21 6 0 -0.085735 6.464503 10.054882 22 6 0 0.860956 5.912546 10.902951 23 6 0 2.040206 5.370203 10.372292 24 6 0 2.257606 5.392125 8.988047 25 6 0 1.302244 5.943187 8.147737 26 6 0 0.035857 9.647305 2.741440 27 6 0 1.180560 9.352429 2.001747 28 6 0 1.317594 9.841286 0.709964 29 6 0 0.344379 10.629970 0.111198 30 6 0 -0.802763 10.931796 0.839173 31 6 0 -0.936573 10.439798 2.128202 32 1 0 3.994136 11.598912 6.142824 33 1 0 0.957604 12.408571 3.421094 34 1 0 0.911136 8.008110 5.338971 35 1 0 -2.250431 8.920734 4.100734 36 1 0 -2.740989 7.099695 8.961174 37 1 0 -0.982025 6.907576 10.478666 38 1 0 0.703347 5.905096 11.976719 39 1 0 3.173657 4.974783 8.582338 40 1 0 1.462476 5.957746 7.074959 41 1 0 1.963370 8.752499 2.449141 42 1 0 0.488768 10.996672 -0.899339 43 1 0 -1.595950 11.543568 0.422137 44 1 0 -0.966161 11.065339 4.823565 45 1 0 -0.324425 10.071525 6.147893 46 1 0 -0.460547 6.479313 3.636883 47 1 0 -2.237181 6.447633 3.587144 48 1 0 -1.328252 7.382605 2.383092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863957 0.000000 3 F 8.733051 5.428642 0.000000 4 O 4.635307 4.239378 4.785621 0.000000 5 N 5.393001 3.920958 5.500727 2.796538 0.000000 6 N 5.837801 5.213138 6.138015 3.043840 1.348692 7 N 7.582210 5.393501 5.327524 4.326653 2.190160 8 N 2.554928 5.224915 7.419585 2.754111 4.300668 9 N 9.328375 12.607589 13.079614 8.947861 9.990034 10 C 7.128928 5.889236 5.992218 3.938810 2.076760 11 C 6.571288 4.087155 4.971909 3.668156 1.348110 12 C 4.053309 3.015541 5.780525 2.424046 1.438167 13 C 4.016119 2.882122 4.876731 1.400715 2.470768 14 C 2.850395 2.983440 5.903704 2.437702 3.827633 15 C 3.745432 3.809489 5.661090 2.928734 5.016116 16 C 1.739049 4.189962 7.179652 2.931376 4.221025 17 C 1.716550 6.278784 9.534243 4.965565 5.831110 18 C 2.543338 6.297291 8.779868 4.057039 5.236715 19 C 8.188962 11.510414 12.199903 7.931805 9.008444 20 C 3.981808 7.574891 9.461165 4.720317 5.919224 21 C 4.704418 8.651300 10.793866 6.030702 6.884408 22 C 6.078432 9.876216 11.579615 6.911969 7.784627 23 C 6.764025 10.152821 11.168917 6.719927 7.844324 24 C 6.289863 9.255450 9.884104 5.571567 7.007962 25 C 4.972662 7.939185 8.960836 4.441011 5.998973 26 C 5.247175 2.379049 3.625395 2.349968 2.985502 27 C 6.422659 3.629744 2.350001 2.636670 3.581668 28 C 7.600048 4.087298 1.341352 4.023543 4.594075 29 C 7.835781 3.621492 2.352049 4.934772 5.084822 30 C 6.907959 2.348026 3.611055 4.787697 4.681662 31 C 5.575052 1.357956 4.070965 3.677104 3.673847 32 H 7.899478 6.962785 6.646076 4.665169 3.118336 33 H 6.783874 3.493016 4.684274 4.141775 2.136726 34 H 4.131823 4.777598 5.740645 0.974863 3.121095 35 H 2.848761 2.256476 6.239785 3.357780 4.123829 36 H 2.454875 7.189474 10.613492 6.027724 6.750851 37 H 4.430243 8.649094 11.312417 6.527669 7.123380 38 H 6.783422 10.735065 12.616891 7.930510 8.622751 39 H 7.116051 9.707284 9.733878 5.768054 7.353087 40 H 4.905890 7.327990 7.972968 3.604126 5.530001 41 H 6.566049 4.516081 2.597016 2.234535 3.670549 42 H 8.875135 4.510986 2.592019 5.978597 6.048029 43 H 7.342915 2.557705 4.511988 5.757628 5.425782 44 H 4.146748 2.310338 6.075965 3.361125 2.076674 45 H 3.446491 3.824443 6.738910 2.745754 2.037284 46 H 4.228121 4.648488 5.551542 2.575338 5.108322 47 H 3.523895 4.388856 6.639206 3.918404 5.933105 48 H 4.643284 3.487165 4.936371 3.313142 5.221197 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328539 6.299841 0.000000 9 N 8.949899 10.962838 7.600131 0.000000 10 C 1.321009 1.357891 5.594564 9.645029 0.000000 11 C 2.205730 1.317771 5.568926 11.109993 2.082092 12 C 2.418193 3.591940 3.338591 9.941918 3.454960 13 C 3.272293 4.321668 2.944700 9.934291 4.223068 14 C 4.572761 5.829162 2.471335 10.008571 5.664168 15 C 5.680287 6.807313 3.163403 10.317324 6.674000 16 C 4.636052 6.352229 1.302433 8.861712 5.892689 17 C 5.883574 7.934531 2.304468 7.741586 7.202751 18 C 5.085681 7.222052 1.375633 6.838518 6.376234 19 C 8.029896 10.111385 6.474543 1.142307 8.814965 20 C 5.438702 7.670145 2.454111 5.371791 6.630758 21 C 6.311400 8.576274 3.722628 4.812148 7.466134 22 C 7.026043 9.267924 4.866224 3.489652 8.056527 23 C 6.974984 9.139102 5.077248 2.571887 7.890508 24 C 6.188778 8.287051 4.238332 3.493610 7.095912 25 C 5.371521 7.513703 2.857822 4.816106 6.426201 26 C 4.015974 4.260316 4.406533 11.267491 4.595199 27 C 4.357201 4.244898 5.177684 11.435394 4.643539 28 C 5.441100 4.805743 6.533521 12.749787 5.489673 29 C 6.146286 5.339038 7.199771 13.836157 6.209577 30 C 5.909926 5.347095 6.670791 13.706653 6.172898 31 C 4.915287 4.833770 5.335878 12.486691 5.420338 32 H 2.098681 2.148339 6.199290 9.290983 1.081124 33 H 3.233189 2.146558 6.076193 12.072357 3.142764 34 H 3.103650 4.807829 1.935404 8.085752 4.177726 35 H 5.074658 6.119530 3.319234 10.910814 6.123072 36 H 6.742887 8.827820 3.347085 7.698174 8.051561 37 H 6.664511 8.908359 4.061526 5.619651 7.858910 38 H 7.841785 10.073054 5.827966 3.467891 8.843546 39 H 6.478269 8.429868 4.882326 3.475653 7.246841 40 H 5.006698 7.014481 2.507162 5.635558 6.026778 41 H 4.118230 4.243454 4.925943 10.627124 4.388048 42 H 7.088866 6.052803 8.276967 14.837136 7.027328 43 H 6.714991 6.067223 7.428460 14.617552 6.969722 44 H 3.253414 3.987915 4.074176 10.889324 4.125926 45 H 2.493419 4.192319 2.732844 9.132225 3.735543 46 H 5.545531 6.777804 2.968208 9.575515 6.505892 47 H 6.584134 7.818504 3.476910 10.520332 7.647012 48 H 6.031475 6.808030 4.164930 11.265436 6.877481 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304408 1.554897 0.000000 14 C 4.747893 2.550081 1.563660 0.000000 15 C 5.799640 3.915482 2.550962 1.532835 0.000000 16 C 5.398490 2.952439 2.506662 1.501465 2.481879 17 C 7.139992 4.728881 4.785140 3.914219 4.696199 18 C 6.566787 4.325366 4.233820 3.664239 4.351927 19 C 10.170893 8.883253 8.869642 8.897709 9.237586 20 C 7.241433 5.291255 5.235123 4.919445 5.471138 21 C 8.213092 6.310601 6.468036 6.131530 6.771436 22 C 9.070676 7.388414 7.531215 7.326516 7.879070 23 C 9.064608 7.594666 7.571124 7.521798 7.911902 24 C 8.189458 6.770134 6.549294 6.575043 6.837146 25 C 7.235314 5.579276 5.299211 5.214828 5.529669 26 C 3.193645 2.500484 1.520110 2.535428 3.005844 27 C 3.505068 3.549062 2.527364 3.634943 3.696359 28 C 4.156041 4.682151 3.803578 4.789652 4.712308 29 C 4.520885 5.038526 4.344053 5.137991 5.153584 30 C 4.277726 4.361763 3.843302 4.427338 4.681227 31 C 3.628499 3.091627 2.556923 3.118295 3.634354 32 H 3.125427 4.440461 5.149429 6.561008 7.512659 33 H 1.080964 2.858914 3.495198 4.821298 5.814943 34 H 4.215131 2.625034 1.921636 2.517499 3.105616 35 H 4.912264 2.757076 2.171614 1.093878 2.160375 36 H 8.063539 5.684129 5.844489 4.953096 5.701444 37 H 8.460199 6.447936 6.752270 6.297119 7.059284 38 H 9.903449 8.242161 8.490626 8.261643 8.866949 39 H 8.439051 7.243793 6.900779 7.053190 7.171809 40 H 6.699227 5.113236 4.592451 4.584403 4.738405 41 H 3.752521 3.784744 2.716784 3.877885 3.845724 42 H 5.346211 6.082843 5.428260 6.192947 6.127397 43 H 4.970944 5.045132 4.692788 5.099393 5.394494 44 H 2.759453 1.091477 2.191811 2.837814 4.246148 45 H 3.315836 1.091664 2.183757 2.738538 4.175292 46 H 5.931360 4.199243 2.760665 2.162459 1.092017 47 H 6.775595 4.719232 3.508389 2.175912 1.093365 48 H 5.770920 4.236023 2.811580 2.171047 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227127 1.371374 0.000000 19 C 7.728623 6.613019 5.696232 0.000000 20 C 3.589442 2.535856 1.466878 4.229496 0.000000 21 C 4.716657 3.035283 2.501085 3.718272 1.402041 22 C 5.971173 4.412265 3.772026 2.451974 2.423566 23 C 6.315834 5.208289 4.266671 1.429582 2.799918 24 C 5.529531 4.940280 3.758718 2.453707 2.423165 25 C 4.145835 3.758108 2.480770 3.720570 1.401790 26 C 3.850950 6.218246 5.724568 10.231874 6.719666 27 C 4.874092 7.224560 6.535318 10.465446 7.335747 28 C 6.135480 8.524751 7.894777 11.801576 8.721282 29 C 6.577662 8.974772 8.533201 12.848493 9.512162 30 C 5.862123 8.191591 7.934879 12.667593 9.052210 31 C 4.509264 6.818707 6.572917 11.426035 7.716734 32 H 6.666073 7.780655 6.865179 8.555399 6.899824 33 H 5.689389 7.583530 7.137584 11.105720 7.960786 34 H 2.466935 4.186222 3.162101 7.043159 3.747597 35 H 2.120462 4.265962 4.329903 9.786594 5.693238 36 H 3.493618 1.080801 2.212823 6.609150 2.938503 37 H 4.822734 2.750460 2.726353 4.586676 2.160803 38 H 6.864050 5.083232 4.650522 2.668524 3.409670 39 H 6.173663 5.880392 4.631002 2.672022 3.408938 40 H 3.759119 4.020281 2.676319 4.598478 2.149763 41 H 4.895929 7.126617 6.261034 9.699879 6.873254 42 H 7.646474 10.046802 9.613982 13.865925 10.585831 43 H 6.503833 8.747454 8.633248 13.560576 9.826182 44 H 3.391100 5.110515 4.976073 9.816271 6.080185 45 H 2.538454 3.851347 3.471635 8.058453 4.408868 46 H 2.756613 4.809244 4.181260 8.532284 5.063704 47 H 2.706575 4.537467 4.425055 9.432667 5.599285 48 H 3.435126 5.729304 5.403215 10.202400 6.511221 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789154 2.426587 1.401385 0.000000 25 C 2.415669 2.790497 2.412788 1.386545 0.000000 26 C 7.976932 9.013294 8.974460 7.877996 6.674749 27 C 8.648503 9.548108 9.309304 8.102618 7.029291 28 C 10.034913 10.933457 10.671145 9.444856 8.397373 29 C 10.789484 11.789100 11.654658 10.483030 9.352508 30 C 10.266457 11.368397 11.397112 10.317847 9.095734 31 C 8.908376 10.036102 10.125564 9.096112 7.840065 32 H 7.636209 8.050489 7.778371 7.045213 6.576715 33 H 8.968146 9.908878 9.951372 9.050496 8.016303 34 H 5.061254 5.945736 5.793762 4.687442 3.507997 35 H 6.794915 8.062263 8.387389 7.527238 6.153497 36 H 2.941095 4.260731 5.276573 5.282279 4.283330 37 H 1.085929 2.136980 3.392449 3.874758 3.403110 38 H 2.151521 1.085299 2.155803 3.407495 3.875723 39 H 3.874440 3.407818 2.155226 1.085321 2.151481 40 H 3.396130 3.875228 3.398733 2.147572 1.084776 41 H 8.202502 8.985964 8.615228 7.357715 6.387747 42 H 11.868680 12.856162 12.693061 11.502180 10.394664 43 H 10.993972 12.148755 12.261226 11.227865 9.972397 44 H 7.022074 8.176098 8.500659 7.740862 6.514002 45 H 5.322795 6.427504 6.748294 6.052285 4.867094 46 H 6.428951 7.406978 7.269775 6.099613 4.872644 47 H 6.816204 7.962776 8.092907 7.105418 5.794912 48 H 7.825799 8.918615 8.900764 7.774691 6.497889 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571907 5.487386 6.306274 7.116185 7.182199 33 H 2.989337 3.377019 3.751102 3.807214 3.456309 34 H 3.193782 3.607887 4.995343 5.875796 5.633256 35 H 2.757299 4.045220 5.007548 5.056770 4.096083 36 H 7.272296 8.299818 9.595357 10.015209 9.187416 37 H 8.270844 9.083624 10.455737 11.095042 10.447311 38 H 9.986994 10.564653 11.950341 12.776693 12.311824 39 H 8.111371 8.151098 9.439391 10.571007 10.547726 40 H 5.867493 6.110714 7.457616 8.460129 8.292015 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711108 3.937655 4.861641 4.910546 3.989976 45 H 3.451621 4.469072 5.685095 6.099250 5.399202 46 H 3.329326 3.690759 4.799115 5.505118 5.269621 47 H 4.014949 4.757339 5.694863 6.019850 5.451295 48 H 2.667972 3.212440 3.980574 4.301695 3.905968 31 32 33 34 35 31 C 0.000000 32 H 6.463175 0.000000 33 H 3.022506 4.157389 0.000000 34 H 4.431272 4.800513 4.800465 0.000000 35 H 2.815077 7.094884 4.787317 3.515909 0.000000 36 H 7.816759 8.576010 8.517995 5.223369 5.213512 37 H 9.066913 8.097551 9.156005 5.586743 6.807326 38 H 10.965680 8.791083 10.749816 6.966027 8.935884 39 H 9.402992 7.106581 9.317217 4.983925 8.066972 40 H 7.093281 6.253073 7.430933 2.742558 5.604551 41 H 3.370408 5.086194 3.914476 3.164242 4.529037 42 H 3.392302 7.889382 4.569399 6.930109 6.067410 43 H 2.136292 7.998649 4.032693 6.554403 4.565050 44 H 2.767158 5.160396 2.733508 3.624436 2.602147 45 H 4.082679 4.580710 3.813242 2.537449 3.037216 46 H 4.264758 7.234240 6.100313 2.667553 3.062577 47 H 4.444938 8.479179 6.765131 3.926307 2.525901 48 H 3.092703 7.761484 5.618089 3.760763 2.483254 36 37 38 39 40 36 H 0.000000 37 H 2.331018 0.000000 38 H 4.731176 2.467713 0.000000 39 H 6.296173 4.959983 4.299968 0.000000 40 H 4.746680 4.296857 4.960473 2.483254 0.000000 41 H 8.201788 8.749420 10.023477 7.304248 5.427681 42 H 11.083658 12.179612 13.847854 11.548765 9.483054 43 H 9.694033 11.090676 13.060915 11.510299 9.209528 44 H 5.999680 7.019075 8.976802 8.268092 6.087246 45 H 4.752484 5.403573 7.238139 6.643786 4.579918 46 H 5.825235 6.874979 8.440215 6.318906 3.973715 47 H 5.436838 7.019974 8.906515 7.509888 5.108063 48 H 6.734020 8.116887 9.917061 8.030906 5.641986 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905351 4.471902 0.000000 45 H 4.544734 7.154066 6.047146 1.775764 0.000000 46 H 3.528949 6.471866 6.104950 4.763979 4.384939 47 H 4.924640 6.946444 6.032992 4.946457 4.832046 48 H 3.565915 5.209357 4.607670 4.432782 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344417 0.0740734 0.0661370 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9303563311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8760094501 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002710 0.000005748 -0.000028568 2 9 0.000002163 0.000000853 -0.000004357 3 9 0.000007251 -0.000000193 -0.000003855 4 8 0.000001857 0.000004261 -0.000012846 5 7 0.000004196 0.000003214 0.000002062 6 7 -0.000001056 0.000002983 -0.000004425 7 7 0.000005674 0.000004010 0.000001131 8 7 -0.000005750 0.000011598 0.000003857 9 7 0.035485029 -0.020809599 0.031761316 10 6 -0.000003272 0.000001163 -0.000000922 11 6 -0.000004179 -0.000003201 0.000004377 12 6 -0.000005721 -0.000004148 0.000002107 13 6 -0.000001625 -0.000010075 0.000001631 14 6 0.000001294 -0.000006090 -0.000000392 15 6 -0.000001423 0.000004235 -0.000003564 16 6 -0.000023679 0.000007667 -0.000000363 17 6 0.000028481 -0.000007214 -0.000005264 18 6 -0.000042171 0.000007636 -0.000007234 19 6 -0.034528617 0.020252563 -0.030906853 20 6 0.000093208 -0.000048712 0.000083885 21 6 -0.000079213 0.000052290 -0.000152762 22 6 0.000460997 -0.000214035 -0.000206623 23 6 -0.001132781 0.000663749 -0.001017736 24 6 -0.000087296 -0.000008512 0.000546423 25 6 -0.000144594 0.000077582 -0.000052195 26 6 0.000004032 0.000001949 0.000003124 27 6 -0.000000658 0.000001563 -0.000001159 28 6 -0.000005956 0.000002352 0.000004214 29 6 0.000002165 -0.000000117 -0.000000484 30 6 -0.000000412 0.000000344 0.000000138 31 6 -0.000001847 -0.000000088 0.000001198 32 1 -0.000001035 0.000001221 0.000001183 33 1 -0.000000979 0.000000083 0.000000835 34 1 -0.000005246 -0.000004742 0.000014854 35 1 0.000002724 0.000001899 0.000001324 36 1 0.000003227 -0.000001576 -0.000003865 37 1 -0.000013697 0.000006661 -0.000014410 38 1 -0.000011205 0.000002303 0.000018188 39 1 0.000014696 -0.000004088 -0.000013664 40 1 -0.000014727 0.000006706 -0.000006582 41 1 0.000000006 0.000000641 0.000001820 42 1 0.000000885 0.000000635 0.000000005 43 1 0.000000211 -0.000000151 -0.000000367 44 1 0.000000052 -0.000000433 -0.000001036 45 1 -0.000002194 -0.000001573 -0.000001565 46 1 0.000000877 -0.000000399 0.000000853 47 1 0.000001204 0.000000630 0.000000356 48 1 0.000001810 -0.000001590 -0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485029 RMS 0.006045021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971342 RMS 0.003224559 Search for a local minimum. Step number 220 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64953 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86056 -0.00001 0.00000 -0.00001 -0.00001 1.86056 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26119 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15489 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08917 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09229 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10443 0.00000 0.00000 0.00000 0.00000 -3.10443 D5 1.19025 -0.00000 0.00000 -0.00000 -0.00000 1.19025 D6 -0.92783 0.00000 0.00000 0.00000 0.00000 -0.92783 D7 -3.03132 -0.00000 0.00000 -0.00000 -0.00000 -3.03132 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10627 -0.00000 0.00000 -0.00000 -0.00000 0.10627 D14 -1.58763 0.00000 0.00000 0.00000 0.00000 -1.58763 D15 2.55538 0.00000 0.00000 0.00000 0.00000 2.55539 D16 0.50312 0.00000 0.00000 0.00000 0.00000 0.50312 D17 1.42469 0.00000 0.00000 0.00000 0.00000 1.42469 D18 -0.71548 0.00000 0.00000 0.00000 0.00000 -0.71548 D19 -2.76774 0.00000 0.00000 0.00000 0.00000 -2.76774 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13228 0.00000 0.00000 0.00000 0.00000 3.13229 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88152 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02285 0.00000 0.00000 0.00000 0.00000 -1.02285 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04595 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99813 D55 3.09738 -0.00000 0.00000 -0.00000 -0.00000 3.09738 D56 -1.08686 -0.00000 0.00000 -0.00000 -0.00000 -1.08686 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33672 0.00001 0.00000 0.00001 0.00001 2.33673 D64 -0.80247 0.00001 0.00000 0.00001 0.00001 -0.80247 D65 -1.81475 0.00000 0.00000 0.00000 0.00000 -1.81474 D66 1.32924 0.00000 0.00000 0.00000 0.00000 1.32924 D67 0.27416 0.00001 0.00000 0.00001 0.00001 0.27417 D68 -2.86503 0.00001 0.00000 0.00001 0.00001 -2.86503 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09579 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03171 D73 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D74 -0.29381 -0.00000 0.00000 -0.00000 -0.00000 -0.29381 D75 -0.30912 0.00000 0.00000 0.00000 0.00000 -0.30912 D76 2.83301 0.00000 0.00000 0.00000 0.00000 2.83301 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01360 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10404 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00325 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033055 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998323 7.962096 6.676368 2 9 0 -2.063593 10.764562 2.812311 3 9 0 2.428506 9.543487 0.019427 4 8 0 1.047100 8.399488 4.456218 5 7 0 1.088708 11.116442 5.117339 6 7 0 2.051443 10.814954 6.012443 7 7 0 2.795315 12.356571 4.528794 8 7 0 -0.522798 7.365165 6.468811 9 7 0 3.816728 4.332074 11.958835 10 6 0 3.048515 11.586683 5.618302 11 6 0 1.553416 12.025943 4.237422 12 6 0 -0.156350 10.396607 5.118955 13 6 0 -0.093860 9.162066 4.175713 14 6 0 -1.386213 8.299233 4.349960 15 6 0 -1.354216 7.073112 3.430621 16 6 0 -1.511876 7.858351 5.779725 17 6 0 -2.203362 7.295694 8.044045 18 6 0 -0.885512 7.047461 7.757173 19 6 0 3.018853 4.800168 11.244483 20 6 0 0.115773 6.480863 8.667239 21 6 0 -0.086510 6.464764 10.054443 22 6 0 0.860199 5.912710 10.902552 23 6 0 2.039300 5.370370 10.372081 24 6 0 2.256737 5.392282 8.988045 25 6 0 1.301466 5.943399 8.147545 26 6 0 0.035712 9.647545 2.741050 27 6 0 1.180459 9.352584 2.001461 28 6 0 1.317646 9.841425 0.709688 29 6 0 0.344544 10.630176 0.110829 30 6 0 -0.802642 10.932088 0.838699 31 6 0 -0.936606 10.440106 2.127718 32 1 0 3.993840 11.598905 6.142743 33 1 0 0.957578 12.408746 3.420770 34 1 0 0.910644 8.008293 5.338669 35 1 0 -2.250743 8.921129 4.100159 36 1 0 -2.741732 7.100139 8.960583 37 1 0 -0.982796 6.907881 10.478201 38 1 0 0.702530 5.905269 11.976321 39 1 0 3.172807 4.974880 8.582415 40 1 0 1.461812 5.957923 7.074781 41 1 0 1.963185 8.752599 2.448930 42 1 0 0.489052 10.996862 -0.899697 43 1 0 -1.595747 11.543916 0.421588 44 1 0 -0.966387 11.065652 4.823085 45 1 0 -0.324833 10.071797 6.147470 46 1 0 -0.460984 6.479591 3.636463 47 1 0 -2.237616 6.448030 3.586584 48 1 0 -1.328529 7.382932 2.382595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863998 0.000000 3 F 8.733048 5.428644 0.000000 4 O 4.635281 4.239389 4.785617 0.000000 5 N 5.392986 3.920966 5.500722 2.796543 0.000000 6 N 5.837785 5.213148 6.137999 3.043849 1.348690 7 N 7.582198 5.393496 5.327511 4.326665 2.190163 8 N 2.554922 5.224935 7.419558 2.754076 4.300641 9 N 9.355556 12.633843 13.100971 8.972400 10.013782 10 C 7.128912 5.889237 5.992199 3.938821 2.076760 11 C 6.571274 4.087149 4.971906 3.668161 1.348110 12 C 4.053294 3.015555 5.780526 2.424046 1.438171 13 C 4.016106 2.882137 4.876733 1.400713 2.470771 14 C 2.850392 2.983464 5.903708 2.437694 3.827632 15 C 3.745431 3.809505 5.661094 2.928727 5.016115 16 C 1.739039 4.189988 7.179646 2.931358 4.221013 17 C 1.716564 6.278823 9.534215 4.965518 5.831076 18 C 2.543357 6.297331 8.779839 4.057003 5.236686 19 C 8.189742 11.511159 12.200388 7.932430 9.009033 20 C 3.981860 7.574952 9.461133 4.720295 5.919205 21 C 4.704471 8.651335 10.793766 6.030618 6.884348 22 C 6.078553 9.876287 11.579488 6.911890 7.784584 23 C 6.764094 10.152889 11.168877 6.719929 7.844316 24 C 6.289949 9.255612 9.884236 5.571711 7.008044 25 C 4.972694 7.939268 8.960868 4.441055 5.998983 26 C 5.247174 2.379052 3.625400 2.349969 2.985499 27 C 6.422650 3.629743 2.350005 2.636666 3.581663 28 C 7.600049 4.087296 1.341356 4.023539 4.594069 29 C 7.835797 3.621490 2.352051 4.934771 5.084818 30 C 6.907985 2.348022 3.611057 4.787698 4.681661 31 C 5.575072 1.357954 4.070969 3.677108 3.673848 32 H 7.899460 6.962787 6.646052 4.665181 3.118336 33 H 6.783861 3.492998 4.684278 4.141777 2.136724 34 H 4.131779 4.777614 5.740650 0.974871 3.121103 35 H 2.848767 2.256507 6.239797 3.357776 4.123831 36 H 2.454882 7.189515 10.613462 6.027675 6.750814 37 H 4.430310 8.649161 11.312354 6.527607 7.123340 38 H 6.783535 10.735141 12.616772 7.930436 8.622709 39 H 7.116131 9.707441 9.734008 5.768194 7.353163 40 H 4.905939 7.328091 7.973004 3.604178 5.530019 41 H 6.566025 4.516081 2.597020 2.234525 3.670541 42 H 8.875153 4.510982 2.592020 5.978595 6.048024 43 H 7.342951 2.557700 4.511990 5.757631 5.425782 44 H 4.146744 2.310352 6.075970 3.361124 2.076675 45 H 3.446466 3.824460 6.738908 2.745751 2.037290 46 H 4.228113 4.648501 5.551536 2.575329 5.108320 47 H 3.523895 4.388875 6.639213 3.918394 5.933103 48 H 4.643288 3.487176 4.936383 3.313143 5.221203 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328514 6.299816 0.000000 9 N 8.972377 10.983686 7.627024 0.000000 10 C 1.321009 1.357890 5.594538 9.665499 0.000000 11 C 2.205726 1.317773 5.568897 11.132764 2.082089 12 C 2.418199 3.591946 3.338568 9.967340 3.454965 13 C 3.272298 4.321673 2.944680 9.959845 4.223073 14 C 4.572765 5.829164 2.471335 10.035134 5.664170 15 C 5.680290 6.807315 3.163408 10.343229 6.674002 16 C 4.636044 6.352221 1.302439 8.888760 5.892681 17 C 5.883533 7.934497 2.304448 7.768533 7.202710 18 C 5.085646 7.222020 1.375635 6.865738 6.376197 19 C 8.030428 10.111858 6.475303 1.168766 8.815418 20 C 5.438667 7.670112 2.454149 5.398978 6.630715 21 C 6.311320 8.576194 3.722610 4.838424 7.466042 22 C 7.025968 9.267838 4.866248 3.514997 8.056426 23 C 6.974961 9.139068 5.077309 2.599057 7.890468 24 C 6.188839 8.287118 4.238470 3.518978 7.095963 25 C 5.371515 7.513703 2.857885 4.842400 6.426190 26 C 4.015971 4.260312 4.406517 11.292381 4.595195 27 C 4.357191 4.244892 5.177657 11.458828 4.643529 28 C 5.441087 4.805730 6.533498 12.772692 5.489656 29 C 6.146275 5.339020 7.199758 13.859921 6.209559 30 C 5.909919 5.347078 6.670788 13.731577 6.172884 31 C 4.915286 4.833760 5.335877 12.512118 5.420332 32 H 2.098681 2.148337 6.199265 9.309410 1.081124 33 H 3.233185 2.146560 6.076165 12.095699 3.142761 34 H 3.103665 4.807848 1.935353 8.110888 4.177746 35 H 5.074663 6.119534 3.319236 10.937661 6.123077 36 H 6.742841 8.827782 3.347063 7.724318 8.051514 37 H 6.664445 8.908300 4.061516 5.644687 7.858835 38 H 7.841710 10.072970 5.827984 3.489051 8.843446 39 H 6.478323 8.429929 4.882446 3.496863 7.246886 40 H 5.006693 7.014484 2.507231 5.660654 6.026766 41 H 4.118218 4.243452 4.925904 10.649646 4.388040 42 H 7.088852 6.052782 8.276954 14.860507 7.027307 43 H 6.714986 6.067205 7.428465 14.642869 6.969708 44 H 3.253417 3.987917 4.074162 10.915045 4.125928 45 H 2.493431 4.192329 2.732821 9.157997 3.735555 46 H 5.545534 6.777805 2.968209 9.600653 6.505894 47 H 6.584135 7.818504 3.476920 10.546419 7.647013 48 H 6.031482 6.808036 4.164935 11.290960 6.877488 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304409 1.554896 0.000000 14 C 4.747889 2.550077 1.563656 0.000000 15 C 5.799637 3.915479 2.550959 1.532834 0.000000 16 C 5.398476 2.952425 2.506651 1.501464 2.481883 17 C 7.139959 4.728855 4.785116 3.914215 4.696197 18 C 6.566758 4.325350 4.233807 3.664250 4.351941 19 C 10.171442 8.883926 8.870324 8.898455 9.238314 20 C 7.241409 5.291259 5.235131 4.919484 5.471178 21 C 8.213027 6.310571 6.467995 6.131527 6.771424 22 C 9.070619 7.388417 7.531195 7.326549 7.879081 23 C 9.064589 7.594687 7.571149 7.521855 7.911961 24 C 8.189539 6.770238 6.549436 6.575202 6.837334 25 C 7.235322 5.579306 5.299264 5.214904 5.529762 26 C 3.193640 2.500482 1.520111 2.535430 3.005846 27 C 3.505063 3.549058 2.527362 3.634942 3.696359 28 C 4.156034 4.682150 3.803578 4.789655 4.712311 29 C 4.520875 5.038529 4.344057 5.138000 5.153592 30 C 4.277715 4.361768 3.843308 4.427351 4.681239 31 C 3.628490 3.091632 2.556930 3.118308 3.634364 32 H 3.125425 4.440466 5.149435 6.561012 7.512663 33 H 1.080963 2.858911 3.495195 4.821291 5.814936 34 H 4.215141 2.625032 1.921636 2.517487 3.105608 35 H 4.912264 2.757075 2.171613 1.093878 2.160373 36 H 8.063504 5.684101 5.844463 4.953090 5.701439 37 H 8.460157 6.447926 6.752252 6.297137 7.059294 38 H 9.903395 8.242164 8.490610 8.261676 8.866964 39 H 8.439128 7.243892 6.900917 7.053343 7.171993 40 H 6.699244 5.113279 4.592520 4.584498 4.738518 41 H 3.752519 3.784736 2.716777 3.877876 3.845717 42 H 5.346201 6.082846 5.428264 6.192957 6.127406 43 H 4.970933 5.045140 4.692796 5.099410 5.394507 44 H 2.759451 1.091477 2.191811 2.837812 4.246145 45 H 3.315839 1.091664 2.183754 2.738531 4.175286 46 H 5.931356 4.199238 2.760660 2.162458 1.092017 47 H 6.775591 4.719225 3.508383 2.175909 1.093365 48 H 5.770923 4.236025 2.811583 2.171050 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227145 1.371365 0.000000 19 C 7.729397 6.613773 5.696993 0.000000 20 C 3.589492 2.535884 1.466910 4.230224 0.000000 21 C 4.716669 3.035327 2.501078 3.718919 1.401968 22 C 5.971233 4.412382 3.772079 2.452439 2.423550 23 C 6.315903 5.208340 4.266720 1.430294 2.799935 24 C 5.529671 4.940304 3.758776 2.454166 2.423149 25 C 4.145903 3.758090 2.480770 3.721212 1.401719 26 C 3.850946 6.218232 5.724559 10.232525 6.719672 27 C 4.874082 7.224532 6.535292 10.466023 7.335729 28 C 6.135475 8.524731 7.894757 11.802130 8.721266 29 C 6.577666 8.974770 8.533198 12.849092 9.512165 30 C 5.862134 8.191605 7.934890 12.668252 9.052233 31 C 4.509273 6.818718 6.572930 11.426721 7.716763 32 H 6.666066 7.780609 6.865137 8.555768 6.899770 33 H 5.689373 7.583502 7.137559 11.106296 7.960770 34 H 2.466905 4.186155 3.162046 7.043809 3.747564 35 H 2.120463 4.265972 4.329923 9.787356 5.693287 36 H 3.493607 1.080799 2.212809 6.609872 2.938518 37 H 4.822758 2.750508 2.726342 4.587248 2.160737 38 H 6.864105 5.083335 4.650559 2.668743 3.409636 39 H 6.173794 5.880409 4.631044 2.672233 3.408905 40 H 3.759204 4.020274 2.676318 4.599042 2.149699 41 H 4.895909 7.126570 6.260991 9.700407 6.873214 42 H 7.646479 10.046803 9.613979 13.866507 10.585832 43 H 6.503849 8.747482 8.633270 13.561258 9.826218 44 H 3.391092 5.110506 4.976071 9.816965 6.080204 45 H 2.538436 3.851314 3.471616 8.059148 4.408875 46 H 2.756615 4.809229 4.181262 8.532977 5.063730 47 H 2.706579 4.537473 4.425078 9.433416 5.599337 48 H 3.435131 5.729306 5.403229 10.203110 6.511258 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788949 2.426211 1.401183 0.000000 25 C 2.415484 2.790290 2.412741 1.386619 0.000000 26 C 7.976888 9.013262 8.974476 7.878145 6.674805 27 C 8.648424 9.548022 9.309291 8.102760 7.029334 28 C 10.034836 10.933368 10.671127 9.444997 8.397416 29 C 10.789436 11.789049 11.654657 10.483176 9.352561 30 C 10.266439 11.368392 11.397136 10.317999 9.095797 31 C 8.908365 10.036111 10.125599 9.096266 7.840131 32 H 7.636102 8.050360 7.778314 7.045242 6.576690 33 H 8.968091 9.908836 9.951361 9.050588 8.016319 34 H 5.061158 5.945654 5.793767 4.687582 3.508036 35 H 6.794934 8.062326 8.387452 7.527388 6.153568 36 H 2.941162 4.260885 5.276617 5.282256 4.283285 37 H 1.085933 2.137071 3.392383 3.874556 3.402945 38 H 2.151566 1.085309 2.155611 3.407127 3.875526 39 H 3.874245 3.407450 2.155030 1.085331 2.151524 40 H 3.395964 3.875024 3.398661 2.147658 1.084779 41 H 8.202394 8.985837 8.615195 7.357848 6.387777 42 H 11.868629 12.856105 12.693055 11.502325 10.394715 43 H 10.993975 12.148776 12.261262 11.228020 9.972465 44 H 7.022070 8.176133 8.500691 7.740967 6.514037 45 H 5.322774 6.427528 6.748324 6.052375 4.867117 46 H 6.428913 7.406952 7.269824 6.099810 4.872741 47 H 6.816211 7.962815 8.092980 7.105604 5.795009 48 H 7.825784 8.918618 8.900818 7.774882 6.497983 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571903 5.487375 6.306254 7.116164 7.182184 33 H 2.989329 3.377016 3.751100 3.807207 3.456296 34 H 3.193787 3.607891 4.995347 5.875802 5.633264 35 H 2.757305 4.045224 5.007558 5.056788 4.096105 36 H 7.272280 8.299787 9.595336 10.015209 9.187432 37 H 8.270830 9.083577 10.455695 11.095031 10.447330 38 H 9.986967 10.564574 11.950260 12.776651 12.311827 39 H 8.111517 8.151239 9.439529 10.571150 10.547875 40 H 5.867563 6.110766 7.457666 8.460193 8.292092 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711107 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469067 5.685093 6.099252 5.399208 46 H 3.329325 3.690752 4.799110 5.505118 5.269625 47 H 4.014952 4.757340 5.694870 6.019864 5.451311 48 H 2.667980 3.212447 3.980584 4.301708 3.905981 31 32 33 34 35 31 C 0.000000 32 H 6.463168 0.000000 33 H 3.022492 4.157387 0.000000 34 H 4.431281 4.800534 4.800471 0.000000 35 H 2.815097 7.094889 4.787313 3.515899 0.000000 36 H 7.816771 8.575957 8.517965 5.223299 5.213521 37 H 9.066935 8.097457 9.155976 5.586664 6.807369 38 H 10.965696 8.790952 10.749778 6.965949 8.935948 39 H 9.403142 7.106602 9.317305 4.984061 8.067118 40 H 7.093363 6.253042 7.430960 2.742606 5.604643 41 H 3.370407 5.086185 3.914477 3.164242 4.529034 42 H 3.392303 7.889357 4.569394 6.930115 6.067430 43 H 2.136292 7.998633 4.032678 6.554412 4.565076 44 H 2.767164 5.160398 2.733501 3.624434 2.602148 45 H 4.082685 4.580722 3.813240 2.537442 3.037211 46 H 4.264763 7.234243 6.100305 2.667546 3.062574 47 H 4.444950 8.479180 6.765123 3.926292 2.525895 48 H 3.092714 7.761492 5.618087 3.760764 2.483255 36 37 38 39 40 36 H 0.000000 37 H 2.331090 0.000000 38 H 4.731314 2.467776 0.000000 39 H 6.296150 4.959792 4.299592 0.000000 40 H 4.746650 4.296719 4.960280 2.483312 0.000000 41 H 8.201737 8.749342 10.023359 7.304381 5.427715 42 H 11.083661 12.179600 13.847806 11.548907 9.483115 43 H 9.694064 11.090717 13.060945 11.510449 9.209612 44 H 5.999670 7.019094 8.976839 8.268192 6.087297 45 H 4.752448 5.403565 7.238159 6.643870 4.579953 46 H 5.825217 6.874962 8.440193 6.319101 3.973829 47 H 5.436842 7.020002 8.906556 7.510072 5.108179 48 H 6.734021 8.116898 9.917070 8.031096 5.642097 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905359 4.471913 0.000000 45 H 4.544723 7.154069 6.047155 1.775763 0.000000 46 H 3.528936 6.471866 6.104957 4.763976 4.384934 47 H 4.924634 6.946460 6.033013 4.946452 4.832035 48 H 3.565918 5.209370 4.607683 4.432783 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342950 0.0740193 0.0660843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0440780064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9897120737 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000241 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245597 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001476 -0.000010014 0.000004542 2 9 -0.000000696 -0.000001035 0.000000606 3 9 -0.000000618 0.000001474 0.000001872 4 8 -0.000002719 -0.000006059 0.000001354 5 7 -0.000002864 0.000000711 0.000001050 6 7 0.000000094 -0.000001800 0.000000475 7 7 -0.000002844 -0.000000079 0.000000825 8 7 0.000002080 -0.000001207 -0.000000523 9 7 -0.009857608 0.005782311 -0.008823415 10 6 -0.000000397 0.000000689 0.000001407 11 6 -0.000000440 0.000002396 0.000000172 12 6 0.000000545 -0.000000265 0.000000255 13 6 0.000002989 -0.000000685 -0.000000720 14 6 -0.000000277 -0.000002525 -0.000002977 15 6 -0.000003276 -0.000001403 -0.000000407 16 6 0.000008177 -0.000000804 0.000000157 17 6 -0.000006880 0.000005104 0.000001851 18 6 0.000011162 -0.000005300 0.000000651 19 6 0.009591170 -0.005626096 0.008587293 20 6 -0.000025748 0.000014504 -0.000023359 21 6 0.000019103 -0.000019947 0.000041498 22 6 -0.000128647 0.000059711 0.000057370 23 6 0.000314352 -0.000184410 0.000283008 24 6 0.000024316 0.000002637 -0.000151474 25 6 0.000042879 -0.000015999 0.000015094 26 6 0.000000790 0.000001436 -0.000000104 27 6 0.000000650 -0.000000395 0.000000430 28 6 0.000002739 0.000000333 -0.000000668 29 6 0.000000257 0.000000482 0.000000309 30 6 0.000000644 -0.000000126 -0.000000185 31 6 0.000000778 -0.000000299 -0.000000621 32 1 -0.000001270 0.000001192 0.000001266 33 1 -0.000000820 0.000000726 0.000000603 34 1 0.000003823 0.000005992 -0.000001741 35 1 0.000002185 0.000003323 0.000001469 36 1 -0.000001419 -0.000000187 0.000000117 37 1 0.000002413 -0.000003865 0.000003509 38 1 0.000001899 -0.000001356 -0.000005219 39 1 -0.000003578 0.000002169 0.000004364 40 1 0.000004405 -0.000002306 0.000001947 41 1 0.000001028 0.000001027 0.000000152 42 1 0.000000876 0.000000578 0.000000320 43 1 0.000000393 -0.000000205 -0.000000217 44 1 -0.000000664 -0.000000821 -0.000001450 45 1 -0.000001004 0.000001419 0.000000657 46 1 0.000001034 -0.000000260 -0.000000364 47 1 0.000000932 -0.000000816 -0.000001558 48 1 0.000001532 0.000000046 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857608 RMS 0.001679352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438029 RMS 0.000895807 Search for a local minimum. Step number 221 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313816 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64953 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86056 0.00000 0.00000 0.00000 0.00000 1.86056 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08917 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09229 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14023 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10443 -0.00000 0.00000 -0.00000 -0.00000 -3.10444 D5 1.19025 -0.00000 0.00000 -0.00001 -0.00001 1.19024 D6 -0.92783 -0.00000 0.00000 -0.00001 -0.00001 -0.92784 D7 -3.03132 -0.00000 0.00000 -0.00001 -0.00001 -3.03133 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58763 0.00000 0.00000 0.00000 0.00000 -1.58762 D15 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 D16 0.50312 0.00000 0.00000 0.00001 0.00001 0.50313 D17 1.42469 0.00000 0.00000 0.00000 0.00000 1.42470 D18 -0.71548 0.00000 0.00000 0.00000 0.00000 -0.71548 D19 -2.76774 0.00000 0.00000 0.00000 0.00000 -2.76774 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13229 0.00000 0.00000 0.00000 0.00000 3.13229 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09913 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02285 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11785 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99813 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09738 0.00000 0.00000 0.00001 0.00001 3.09738 D56 -1.08686 0.00000 0.00000 0.00000 0.00000 -1.08685 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33673 0.00001 0.00000 0.00002 0.00002 2.33675 D64 -0.80247 0.00000 0.00000 0.00001 0.00001 -0.80246 D65 -1.81474 0.00001 0.00000 0.00002 0.00002 -1.81472 D66 1.32924 0.00000 0.00000 0.00001 0.00001 1.32926 D67 0.27417 0.00001 0.00000 0.00002 0.00002 0.27419 D68 -2.86503 0.00000 0.00000 0.00001 0.00001 -2.86502 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09579 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03171 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84724 0.00001 0.00000 0.00002 0.00002 2.84726 D74 -0.29381 0.00001 0.00000 0.00002 0.00002 -0.29379 D75 -0.30912 0.00001 0.00000 0.00002 0.00002 -0.30909 D76 2.83301 0.00001 0.00000 0.00002 0.00002 2.83304 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00325 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01020 0.00000 0.00000 0.00000 0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033035 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997778 7.961618 6.676977 2 9 0 -2.063516 10.764179 2.812913 3 9 0 2.428397 9.543422 0.019596 4 8 0 1.047477 8.399305 4.456511 5 7 0 1.088968 11.116253 5.117647 6 7 0 2.051798 10.814809 6.012667 7 7 0 2.795449 12.356486 4.528969 8 7 0 -0.522220 7.364865 6.469246 9 7 0 3.799246 4.342904 11.942332 10 6 0 3.048790 11.586601 5.618447 11 6 0 1.553546 12.025792 4.237700 12 6 0 -0.156043 10.396344 5.119367 13 6 0 -0.093558 9.161812 4.176112 14 6 0 -1.385846 8.298897 4.350464 15 6 0 -1.353852 7.072783 3.431113 16 6 0 -1.511372 7.857988 5.780233 17 6 0 -2.202701 7.295263 8.044591 18 6 0 -0.884846 7.047126 7.757621 19 6 0 3.019368 4.800360 11.244199 20 6 0 0.116512 6.480599 8.667599 21 6 0 -0.085757 6.464471 10.054880 22 6 0 0.860938 5.912522 10.902950 23 6 0 2.040210 5.370223 10.372297 24 6 0 2.257629 5.392180 8.988055 25 6 0 1.302262 5.943233 8.147744 26 6 0 0.035855 9.647305 2.741440 27 6 0 1.180554 9.352423 2.001743 28 6 0 1.317586 9.841281 0.709961 29 6 0 0.344375 10.629974 0.111199 30 6 0 -0.802762 10.931806 0.839179 31 6 0 -0.936572 10.439805 2.128207 32 1 0 3.994160 11.598872 6.142807 33 1 0 0.957616 12.408570 3.421103 34 1 0 0.911134 8.008106 5.338969 35 1 0 -2.250433 8.920745 4.100740 36 1 0 -2.741002 7.099662 8.961163 37 1 0 -0.982065 6.907508 10.478662 38 1 0 0.703313 5.905046 11.976716 39 1 0 3.173696 4.974872 8.582351 40 1 0 1.462509 5.957817 7.074968 41 1 0 1.963361 8.752486 2.449133 42 1 0 0.488764 10.996677 -0.899337 43 1 0 -1.595947 11.543584 0.422147 44 1 0 -0.966148 11.065340 4.823571 45 1 0 -0.324414 10.071519 6.147896 46 1 0 -0.460569 6.479313 3.636876 47 1 0 -2.237203 6.447648 3.587141 48 1 0 -1.328270 7.382616 2.383090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863968 0.000000 3 F 8.733053 5.428642 0.000000 4 O 4.635314 4.239378 4.785621 0.000000 5 N 5.393025 3.920957 5.500727 2.796539 0.000000 6 N 5.837827 5.213137 6.138009 3.043836 1.348692 7 N 7.582235 5.393499 5.327523 4.326654 2.190160 8 N 2.554928 5.224912 7.419585 2.754109 4.300658 9 N 9.328376 12.607579 13.079612 8.947856 9.990005 10 C 7.128953 5.889233 5.992212 3.938807 2.076760 11 C 6.571312 4.087153 4.971914 3.668159 1.348110 12 C 4.053332 3.015541 5.780525 2.424046 1.438167 13 C 4.016129 2.882122 4.876731 1.400715 2.470768 14 C 2.850394 2.983440 5.903703 2.437702 3.827632 15 C 3.745418 3.809488 5.661088 2.928734 5.016116 16 C 1.739050 4.189964 7.179653 2.931377 4.221028 17 C 1.716550 6.278790 9.534246 4.965570 5.831128 18 C 2.543338 6.297292 8.779870 4.057042 5.236716 19 C 8.188963 11.510405 12.199902 7.931800 9.008417 20 C 3.981809 7.574888 9.461166 4.720317 5.919216 21 C 4.704418 8.651307 10.793880 6.030716 6.884426 22 C 6.078432 9.876219 11.579628 6.911980 7.784635 23 C 6.764026 10.152813 11.168917 6.719924 7.844302 24 C 6.289865 9.255433 9.884091 5.571549 7.007913 25 C 4.972664 7.939169 8.960822 4.440991 5.998927 26 C 5.247182 2.379049 3.625395 2.349968 2.985501 27 C 6.422664 3.629744 2.350001 2.636670 3.581668 28 C 7.600052 4.087298 1.341352 4.023543 4.594075 29 C 7.835786 3.621492 2.352049 4.934772 5.084822 30 C 6.907966 2.348026 3.611055 4.787697 4.681661 31 C 5.575060 1.357956 4.070965 3.677104 3.673846 32 H 7.899504 6.962783 6.646067 4.665165 3.118336 33 H 6.783895 3.493014 4.684284 4.141781 2.136726 34 H 4.131831 4.777598 5.740646 0.974863 3.121088 35 H 2.848762 2.256476 6.239785 3.357780 4.123827 36 H 2.454874 7.189482 10.613495 6.027730 6.750873 37 H 4.430243 8.649112 11.312443 6.527694 7.123425 38 H 6.783421 10.735073 12.616910 7.930527 8.622774 39 H 7.116052 9.707259 9.733853 5.768024 7.353015 40 H 4.905893 7.327966 7.972941 3.604085 5.529928 41 H 6.566052 4.516081 2.597016 2.234535 3.670549 42 H 8.875139 4.510986 2.592019 5.978596 6.048029 43 H 7.342922 2.557705 4.511988 5.757628 5.425781 44 H 4.146772 2.310338 6.075965 3.361125 2.076673 45 H 3.446518 3.824442 6.738911 2.745754 2.037285 46 H 4.228106 4.648487 5.551541 2.575340 5.108323 47 H 3.523872 4.388854 6.639204 3.918405 5.933106 48 H 4.643272 3.487163 4.936369 3.313142 5.221196 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328527 6.299832 0.000000 9 N 8.949864 10.962804 7.600131 0.000000 10 C 1.321009 1.357891 5.594553 9.644991 0.000000 11 C 2.205730 1.317771 5.568918 11.109964 2.082092 12 C 2.418193 3.591940 3.338581 9.941896 3.454960 13 C 3.272290 4.321668 2.944696 9.934283 4.223066 14 C 4.572759 5.829161 2.471337 10.008572 5.664166 15 C 5.680284 6.807313 3.163412 10.317340 6.673998 16 C 4.636054 6.352232 1.302433 8.861712 5.892691 17 C 5.883594 7.934550 2.304468 7.741588 7.202771 18 C 5.085684 7.222055 1.375633 6.838519 6.376236 19 C 8.029864 10.111354 6.474543 1.142307 8.814931 20 C 5.438692 7.670138 2.454111 5.371792 6.630750 21 C 6.311424 8.576298 3.722631 4.812148 7.466159 22 C 7.026054 9.267936 4.866226 3.489652 8.056540 23 C 6.974957 9.139078 5.077249 2.571887 7.890480 24 C 6.188716 8.286994 4.238330 3.493611 7.095847 25 C 5.371463 7.513651 2.857819 4.816106 6.426142 26 C 4.015970 4.260315 4.406531 11.267484 4.595195 27 C 4.357195 4.244898 5.177684 11.435390 4.643534 28 C 5.441095 4.805743 6.533521 12.749783 5.489668 29 C 6.146282 5.339036 7.199770 13.836151 6.209572 30 C 5.909922 5.347092 6.670789 13.706645 6.172894 31 C 4.915283 4.833767 5.335876 12.486682 5.420335 32 H 2.098681 2.148339 6.199280 9.290940 1.081124 33 H 3.233189 2.146558 6.076187 12.072331 3.142764 34 H 3.103637 4.807822 1.935405 8.085747 4.177716 35 H 5.074656 6.119528 3.319233 10.910812 6.123070 36 H 6.742913 8.827844 3.347085 7.698178 8.051588 37 H 6.664566 8.908413 4.061532 5.619650 7.858968 38 H 7.841815 10.073085 5.827969 3.467891 8.843580 39 H 6.478179 8.429781 4.882323 3.475654 7.246744 40 H 5.006607 7.014400 2.507156 5.635558 6.026686 41 H 4.118224 4.243454 4.925943 10.627121 4.388042 42 H 7.088861 6.052800 8.276966 14.837131 7.027323 43 H 6.714988 6.067220 7.428458 14.617543 6.969718 44 H 3.253415 3.987914 4.074166 10.889301 4.125926 45 H 2.493421 4.192320 2.732832 9.132201 3.735545 46 H 5.545529 6.777806 2.968219 9.575535 6.505891 47 H 6.584133 7.818504 3.476922 10.520356 7.647011 48 H 6.031471 6.808028 4.164938 11.265451 6.877477 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304410 1.554897 0.000000 14 C 4.747893 2.550081 1.563659 0.000000 15 C 5.799642 3.915482 2.550962 1.532835 0.000000 16 C 5.398492 2.952441 2.506663 1.501465 2.481879 17 C 7.140008 4.728895 4.785146 3.914219 4.696192 18 C 6.566789 4.325367 4.233822 3.664240 4.351931 19 C 10.170866 8.883233 8.869635 8.897710 9.237601 20 C 7.241426 5.291247 5.235121 4.919446 5.471147 21 C 8.213111 6.310614 6.468047 6.131535 6.771440 22 C 9.070686 7.388419 7.531222 7.326520 7.879077 23 C 9.064586 7.594649 7.571118 7.521800 7.911916 24 C 8.189409 6.770097 6.549275 6.575041 6.837165 25 C 7.235269 5.579240 5.299191 5.214826 5.529687 26 C 3.193646 2.500484 1.520110 2.535428 3.005844 27 C 3.505072 3.549062 2.527364 3.634943 3.696359 28 C 4.156044 4.682151 3.803578 4.789651 4.712307 29 C 4.520886 5.038526 4.344053 5.137991 5.153582 30 C 4.277726 4.361763 3.843302 4.427337 4.681226 31 C 3.628498 3.091626 2.556923 3.118295 3.634353 32 H 3.125427 4.440461 5.149426 6.561006 7.512656 33 H 1.080964 2.858914 3.495202 4.821300 5.814946 34 H 4.215126 2.625028 1.921635 2.517502 3.105625 35 H 4.912263 2.757075 2.171614 1.093878 2.160375 36 H 8.063560 5.684146 5.844497 4.953096 5.701435 37 H 8.460246 6.447970 6.752293 6.297127 7.059283 38 H 9.903474 8.242177 8.490639 8.261648 8.866954 39 H 8.438978 7.243740 6.900751 7.053186 7.171832 40 H 6.699156 5.113179 4.592417 4.584398 4.738430 41 H 3.752526 3.784744 2.716784 3.877884 3.845724 42 H 5.346213 6.082843 5.428260 6.192947 6.127395 43 H 4.970943 5.045132 4.692788 5.099393 5.394492 44 H 2.759452 1.091477 2.191811 2.837813 4.246147 45 H 3.315836 1.091664 2.183757 2.738538 4.175293 46 H 5.931364 4.199244 2.760666 2.162459 1.092017 47 H 6.775596 4.719232 3.508389 2.175912 1.093365 48 H 5.770921 4.236022 2.811580 2.171047 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227127 1.371374 0.000000 19 C 7.728623 6.613020 5.696233 0.000000 20 C 3.589442 2.535857 1.466878 4.229496 0.000000 21 C 4.716660 3.035281 2.501086 3.718272 1.402041 22 C 5.971174 4.412264 3.772026 2.451974 2.423566 23 C 6.315835 5.208291 4.266672 1.429582 2.799919 24 C 5.529530 4.940283 3.758718 2.453707 2.423165 25 C 4.145833 3.758111 2.480770 3.720570 1.401790 26 C 3.850951 6.218251 5.724569 10.231868 6.719665 27 C 4.874093 7.224564 6.535320 10.465443 7.335748 28 C 6.135480 8.524755 7.894779 11.801573 8.721283 29 C 6.577662 8.974776 8.533203 12.848489 9.512162 30 C 5.862124 8.191595 7.934880 12.667586 9.052208 31 C 4.509265 6.818712 6.572918 11.426028 7.716732 32 H 6.666075 7.780677 6.865182 8.555360 6.899816 33 H 5.689392 7.583545 7.137586 11.105697 7.960780 34 H 2.466938 4.186229 3.162105 7.043154 3.747597 35 H 2.120462 4.265962 4.329903 9.786592 5.693237 36 H 3.493618 1.080801 2.212823 6.609154 2.938504 37 H 4.822739 2.750455 2.726354 4.586675 2.160803 38 H 6.864052 5.083230 4.650522 2.668524 3.409670 39 H 6.173661 5.880396 4.631002 2.672023 3.408938 40 H 3.759117 4.020286 2.676320 4.598478 2.149764 41 H 4.895929 7.126621 6.261037 9.699878 6.873256 42 H 7.646474 10.046806 9.613984 13.865921 10.585831 43 H 6.503834 8.747459 8.633249 13.560568 9.826180 44 H 3.391102 5.110529 4.976073 9.816250 6.080177 45 H 2.538457 3.851365 3.471636 8.058430 4.408858 46 H 2.756613 4.809237 4.181264 8.532304 5.063715 47 H 2.706575 4.537456 4.425060 9.432690 5.599297 48 H 3.435126 5.729298 5.403218 10.202414 6.511228 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789154 2.426587 1.401385 0.000000 25 C 2.415669 2.790497 2.412788 1.386545 0.000000 26 C 7.976943 9.013302 8.974455 7.877980 6.674733 27 C 8.648516 9.548118 9.309302 8.102603 7.029275 28 C 10.034926 10.933468 10.671143 9.444842 8.397359 29 C 10.789496 11.789108 11.654654 10.483015 9.352494 30 C 10.266466 11.368403 11.397107 10.317831 9.095719 31 C 8.908385 10.036108 10.125558 9.096096 7.840049 32 H 7.636237 8.050505 7.778341 7.045141 6.576652 33 H 8.968162 9.908886 9.951353 9.050454 8.016265 34 H 5.061267 5.945745 5.793758 4.687425 3.507977 35 H 6.794917 8.062264 8.387387 7.527234 6.153492 36 H 2.941091 4.260729 5.276576 5.282285 4.283336 37 H 1.085929 2.136979 3.392449 3.874757 3.403110 38 H 2.151521 1.085299 2.155803 3.407495 3.875722 39 H 3.874439 3.407818 2.155226 1.085321 2.151481 40 H 3.396130 3.875227 3.398733 2.147571 1.084776 41 H 8.202517 8.985975 8.615227 7.357700 6.387732 42 H 11.868692 12.856171 12.693058 11.502165 10.394650 43 H 10.993981 12.148760 12.261220 11.227849 9.972382 44 H 7.022085 8.176100 8.500641 7.740827 6.513969 45 H 5.322808 6.427508 6.748274 6.052245 4.867054 46 H 6.428957 7.406988 7.269792 6.099638 4.872667 47 H 6.816205 7.962782 8.092927 7.105449 5.794942 48 H 7.825803 8.918623 8.900777 7.774708 6.497905 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571902 5.487379 6.306266 7.116178 7.182194 33 H 2.989342 3.377028 3.751112 3.807221 3.456312 34 H 3.193782 3.607887 4.995343 5.875796 5.633256 35 H 2.757299 4.045220 5.007548 5.056770 4.096083 36 H 7.272302 8.299822 9.595361 10.015214 9.187422 37 H 8.270867 9.083649 10.455761 11.095065 10.447332 38 H 9.987008 10.564670 11.950358 12.776708 12.311836 39 H 8.111345 8.151072 9.439365 10.570981 10.547701 40 H 5.867463 6.110684 7.457588 8.460103 8.291989 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711107 3.937655 4.861641 4.910546 3.989976 45 H 3.451621 4.469072 5.685096 6.099250 5.399202 46 H 3.329327 3.690759 4.799114 5.505117 5.269620 47 H 4.014949 4.757338 5.694861 6.019848 5.451292 48 H 2.667971 3.212438 3.980572 4.301693 3.905965 31 32 33 34 35 31 C 0.000000 32 H 6.463170 0.000000 33 H 3.022509 4.157389 0.000000 34 H 4.431272 4.800501 4.800464 0.000000 35 H 2.815078 7.094882 4.787317 3.515911 0.000000 36 H 7.816765 8.576039 8.518012 5.223377 5.213512 37 H 9.066934 8.097614 9.156046 5.586767 6.807331 38 H 10.965692 8.791122 10.749837 6.966042 8.935886 39 H 9.402966 7.106471 9.317154 4.983897 8.066966 40 H 7.093254 6.252974 7.430872 2.742516 5.604544 41 H 3.370408 5.086186 3.914485 3.164243 4.529037 42 H 3.392302 7.889375 4.569406 6.930109 6.067410 43 H 2.136292 7.998644 4.032694 6.554403 4.565050 44 H 2.767157 5.160397 2.733505 3.624431 2.602145 45 H 4.082679 4.580712 3.813241 2.537443 3.037215 46 H 4.264758 7.234237 6.100319 2.667564 3.062577 47 H 4.444936 8.479177 6.765133 3.926316 2.525900 48 H 3.092701 7.761479 5.618092 3.760770 2.483254 36 37 38 39 40 36 H 0.000000 37 H 2.331005 0.000000 38 H 4.731171 2.467711 0.000000 39 H 6.296181 4.959983 4.299968 0.000000 40 H 4.746688 4.296858 4.960473 2.483253 0.000000 41 H 8.201792 8.749446 10.023496 7.304221 5.427649 42 H 11.083662 12.179634 13.847869 11.548741 9.483029 43 H 9.694039 11.090696 13.060925 11.510274 9.209504 44 H 5.999697 7.019107 8.976815 8.268043 6.087195 45 H 4.752505 5.403610 7.238154 6.643731 4.579858 46 H 5.825225 6.874979 8.440221 6.318936 3.973747 47 H 5.436823 7.019964 8.906516 7.509928 5.108106 48 H 6.734012 8.116888 9.917067 8.030926 5.642005 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905351 4.471901 0.000000 45 H 4.544734 7.154067 6.047146 1.775764 0.000000 46 H 3.528950 6.471865 6.104949 4.763979 4.384941 47 H 4.924640 6.946441 6.032990 4.946456 4.832047 48 H 3.565914 5.209354 4.607668 4.432780 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344415 0.0740735 0.0661369 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9305772119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8762303353 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000345 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156637 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002692 0.000005809 -0.000028549 2 9 0.000002165 0.000000857 -0.000004355 3 9 0.000007251 -0.000000192 -0.000003855 4 8 0.000001885 0.000004319 -0.000012821 5 7 0.000004223 0.000003166 0.000002034 6 7 -0.000001067 0.000003002 -0.000004406 7 7 0.000005673 0.000004013 0.000001134 8 7 -0.000005750 0.000011589 0.000003854 9 7 0.035485174 -0.020809257 0.031761395 10 6 -0.000003273 0.000001165 -0.000000920 11 6 -0.000004183 -0.000003193 0.000004384 12 6 -0.000005716 -0.000004118 0.000002106 13 6 -0.000001638 -0.000010039 0.000001638 14 6 0.000001298 -0.000006053 -0.000000361 15 6 -0.000001385 0.000004237 -0.000003564 16 6 -0.000023694 0.000007637 -0.000000374 17 6 0.000028465 -0.000007268 -0.000005281 18 6 -0.000042168 0.000007664 -0.000007224 19 6 -0.034528757 0.020252227 -0.030906930 20 6 0.000093206 -0.000048728 0.000083883 21 6 -0.000079187 0.000052344 -0.000152756 22 6 0.000461004 -0.000214026 -0.000206622 23 6 -0.001132787 0.000663741 -0.001017740 24 6 -0.000087302 -0.000008524 0.000546422 25 6 -0.000144625 0.000077518 -0.000052202 26 6 0.000003992 0.000001881 0.000003096 27 6 -0.000000637 0.000001604 -0.000001143 28 6 -0.000005957 0.000002351 0.000004213 29 6 0.000002168 -0.000000113 -0.000000483 30 6 -0.000000411 0.000000345 0.000000139 31 6 -0.000001850 -0.000000094 0.000001195 32 1 -0.000001035 0.000001220 0.000001182 33 1 -0.000000975 0.000000074 0.000000828 34 1 -0.000005268 -0.000004790 0.000014830 35 1 0.000002702 0.000001863 0.000001311 36 1 0.000003227 -0.000001586 -0.000003866 37 1 -0.000013692 0.000006672 -0.000014411 38 1 -0.000011203 0.000002305 0.000018189 39 1 0.000014696 -0.000004089 -0.000013663 40 1 -0.000014724 0.000006715 -0.000006582 41 1 0.000000003 0.000000634 0.000001817 42 1 0.000000884 0.000000634 0.000000005 43 1 0.000000210 -0.000000152 -0.000000368 44 1 0.000000058 -0.000000422 -0.000001030 45 1 -0.000002201 -0.000001584 -0.000001569 46 1 0.000000881 -0.000000395 0.000000846 47 1 0.000001209 0.000000625 0.000000363 48 1 0.000001800 -0.000001590 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485174 RMS 0.006045022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971352 RMS 0.003224559 Search for a local minimum. Step number 222 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86056 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96354 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14023 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10444 0.00000 0.00000 0.00000 0.00000 -3.10444 D5 1.19024 -0.00000 0.00000 -0.00000 -0.00000 1.19024 D6 -0.92784 0.00000 0.00000 0.00000 0.00000 -0.92784 D7 -3.03133 -0.00000 0.00000 -0.00000 -0.00000 -3.03133 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01514 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10627 -0.00000 0.00000 -0.00000 -0.00000 0.10627 D14 -1.58762 0.00000 0.00000 0.00000 0.00000 -1.58762 D15 2.55539 0.00000 0.00000 0.00000 0.00000 2.55539 D16 0.50313 0.00000 0.00000 0.00000 0.00000 0.50313 D17 1.42470 0.00000 0.00000 0.00000 0.00000 1.42470 D18 -0.71548 0.00000 0.00000 0.00000 0.00000 -0.71548 D19 -2.76774 0.00000 0.00000 0.00000 0.00000 -2.76774 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13229 0.00000 0.00000 0.00000 0.00000 3.13229 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16125 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09913 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09738 -0.00000 0.00000 -0.00000 -0.00000 3.09738 D56 -1.08685 -0.00000 0.00000 -0.00000 -0.00000 -1.08686 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33675 0.00001 0.00000 0.00001 0.00001 2.33675 D64 -0.80246 0.00001 0.00000 0.00001 0.00001 -0.80245 D65 -1.81472 0.00000 0.00000 0.00000 0.00000 -1.81472 D66 1.32926 0.00000 0.00000 0.00000 0.00000 1.32926 D67 0.27419 0.00001 0.00000 0.00001 0.00001 0.27419 D68 -2.86502 0.00001 0.00000 0.00001 0.00001 -2.86501 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84726 -0.00000 0.00000 -0.00000 -0.00000 2.84726 D74 -0.29379 -0.00000 0.00000 -0.00000 -0.00000 -0.29379 D75 -0.30909 0.00000 0.00000 0.00000 0.00000 -0.30909 D76 2.83304 0.00000 0.00000 0.00000 0.00000 2.83304 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998334 7.962071 6.676360 2 9 0 -2.063588 10.764575 2.812320 3 9 0 2.428494 9.543477 0.019420 4 8 0 1.047095 8.399476 4.456212 5 7 0 1.088722 11.116430 5.117338 6 7 0 2.051462 10.814929 6.012434 7 7 0 2.795334 12.356550 4.528790 8 7 0 -0.522801 7.365173 6.468814 9 7 0 3.816738 4.332112 11.958844 10 6 0 3.048536 11.586654 5.618291 11 6 0 1.553431 12.025933 4.237424 12 6 0 -0.156340 10.396602 5.118958 13 6 0 -0.093860 9.162063 4.175713 14 6 0 -1.386218 8.299238 4.349962 15 6 0 -1.354233 7.073119 3.430618 16 6 0 -1.511881 7.858350 5.779725 17 6 0 -2.203373 7.295671 8.044037 18 6 0 -0.885518 7.047455 7.757172 19 6 0 3.018861 4.800198 11.244490 20 6 0 0.115770 6.480866 8.667240 21 6 0 -0.086533 6.464732 10.054441 22 6 0 0.860181 5.912687 10.902552 23 6 0 2.039303 5.370390 10.372086 24 6 0 2.256760 5.392336 8.988054 25 6 0 1.301485 5.943444 8.147552 26 6 0 0.035710 9.647545 2.741051 27 6 0 1.180453 9.352577 2.001457 28 6 0 1.317639 9.841420 0.709685 29 6 0 0.344540 10.630179 0.110831 30 6 0 -0.802641 10.932098 0.838705 31 6 0 -0.936604 10.440113 2.127723 32 1 0 3.993865 11.598866 6.142726 33 1 0 0.957590 12.408745 3.420779 34 1 0 0.910643 8.008289 5.338667 35 1 0 -2.250745 8.921141 4.100166 36 1 0 -2.741746 7.100106 8.960572 37 1 0 -0.982837 6.907813 10.478196 38 1 0 0.702496 5.905218 11.976319 39 1 0 3.172846 4.974969 8.582428 40 1 0 1.461845 5.957994 7.074791 41 1 0 1.963176 8.752586 2.448922 42 1 0 0.489047 10.996867 -0.899695 43 1 0 -1.595744 11.543931 0.421598 44 1 0 -0.966374 11.065653 4.823091 45 1 0 -0.324821 10.071791 6.147472 46 1 0 -0.461005 6.479591 3.636455 47 1 0 -2.237638 6.448045 3.586581 48 1 0 -1.328547 7.382943 2.382593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864009 0.000000 3 F 8.733051 5.428644 0.000000 4 O 4.635287 4.239390 4.785617 0.000000 5 N 5.393010 3.920965 5.500722 2.796544 0.000000 6 N 5.837811 5.213146 6.137994 3.043845 1.348691 7 N 7.582223 5.393494 5.327511 4.326667 2.190163 8 N 2.554922 5.224931 7.419558 2.754075 4.300631 9 N 9.355557 12.633832 13.100970 8.972395 10.013753 10 C 7.128937 5.889235 5.992194 3.938819 2.076760 11 C 6.571297 4.087147 4.971910 3.668165 1.348110 12 C 4.053316 3.015555 5.780526 2.424046 1.438171 13 C 4.016116 2.882137 4.876733 1.400713 2.470771 14 C 2.850391 2.983464 5.903707 2.437694 3.827632 15 C 3.745417 3.809504 5.661092 2.928727 5.016115 16 C 1.739039 4.189990 7.179646 2.931359 4.221016 17 C 1.716564 6.278829 9.534218 4.965523 5.831094 18 C 2.543357 6.297331 8.779841 4.057005 5.236688 19 C 8.189743 11.511150 12.200387 7.932426 9.009007 20 C 3.981861 7.574949 9.461135 4.720295 5.919197 21 C 4.704470 8.651342 10.793780 6.030631 6.884366 22 C 6.078553 9.876289 11.579500 6.911900 7.784592 23 C 6.764096 10.152881 11.168877 6.719926 7.844294 24 C 6.289950 9.255595 9.884223 5.571693 7.007995 25 C 4.972696 7.939252 8.960855 4.441036 5.998937 26 C 5.247181 2.379052 3.625400 2.349969 2.985499 27 C 6.422654 3.629743 2.350005 2.636666 3.581662 28 C 7.600052 4.087296 1.341356 4.023539 4.594069 29 C 7.835802 3.621490 2.352051 4.934771 5.084817 30 C 6.907991 2.348022 3.611057 4.787698 4.681660 31 C 5.575080 1.357954 4.070969 3.677108 3.673847 32 H 7.899486 6.962785 6.646043 4.665177 3.118336 33 H 6.783882 3.492997 4.684289 4.141783 2.136724 34 H 4.131787 4.777613 5.740650 0.974871 3.121096 35 H 2.848769 2.256507 6.239797 3.357775 4.123830 36 H 2.454881 7.189522 10.613465 6.027681 6.750836 37 H 4.430310 8.649179 11.312379 6.527632 7.123385 38 H 6.783535 10.735149 12.616792 7.930452 8.622732 39 H 7.116133 9.707416 9.733983 5.768165 7.353092 40 H 4.905942 7.328066 7.972977 3.604137 5.529946 41 H 6.566029 4.516081 2.597020 2.234525 3.670541 42 H 8.875158 4.510982 2.592020 5.978595 6.048024 43 H 7.342959 2.557700 4.511990 5.757631 5.425781 44 H 4.146768 2.310352 6.075970 3.361125 2.076675 45 H 3.446493 3.824460 6.738909 2.745752 2.037290 46 H 4.228098 4.648501 5.551536 2.575331 5.108321 47 H 3.523872 4.388874 6.639211 3.918395 5.933103 48 H 4.643276 3.487175 4.936381 3.313143 5.221202 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328502 6.299807 0.000000 9 N 8.972341 10.983651 7.627024 0.000000 10 C 1.321009 1.357890 5.594528 9.665461 0.000000 11 C 2.205726 1.317773 5.568889 11.132734 2.082089 12 C 2.418199 3.591946 3.338558 9.967319 3.454965 13 C 3.272295 4.321673 2.944676 9.959836 4.223071 14 C 4.572763 5.829164 2.471336 10.035135 5.664169 15 C 5.680288 6.807315 3.163417 10.343245 6.674000 16 C 4.636046 6.352224 1.302439 8.888760 5.892683 17 C 5.883554 7.934516 2.304448 7.768535 7.202730 18 C 5.085648 7.222023 1.375636 6.865738 6.376199 19 C 8.030396 10.111828 6.475303 1.168766 8.815384 20 C 5.438658 7.670105 2.454149 5.398979 6.630707 21 C 6.311343 8.576217 3.722613 4.838424 7.466068 22 C 7.025979 9.267850 4.866250 3.514997 8.056440 23 C 6.974934 9.139044 5.077309 2.599057 7.890441 24 C 6.188778 8.287061 4.238468 3.518978 7.095899 25 C 5.371457 7.513651 2.857883 4.842400 6.426131 26 C 4.015967 4.260311 4.406515 11.292374 4.595191 27 C 4.357185 4.244891 5.177657 11.458823 4.643524 28 C 5.441081 4.805729 6.533498 12.772688 5.489650 29 C 6.146270 5.339018 7.199757 13.859915 6.209554 30 C 5.909916 5.347076 6.670787 13.731569 6.172880 31 C 4.915282 4.833758 5.335875 12.512110 5.420328 32 H 2.098681 2.148337 6.199255 9.309367 1.081124 33 H 3.233185 2.146560 6.076158 12.095672 3.142761 34 H 3.103652 4.807842 1.935354 8.110883 4.177735 35 H 5.074661 6.119532 3.319235 10.937658 6.123075 36 H 6.742867 8.827806 3.347063 7.724322 8.051541 37 H 6.664500 8.908353 4.061522 5.644686 7.858893 38 H 7.841740 10.073001 5.827987 3.489051 8.843480 39 H 6.478233 8.429843 4.882443 3.496863 7.246788 40 H 5.006602 7.014402 2.507225 5.660653 6.026674 41 H 4.118212 4.243453 4.925904 10.649643 4.388034 42 H 7.088848 6.052780 8.276954 14.860502 7.027301 43 H 6.714983 6.067202 7.428463 14.642860 6.969704 44 H 3.253418 3.987917 4.074152 10.915022 4.125928 45 H 2.493433 4.192330 2.732808 9.157974 3.735556 46 H 5.545532 6.777806 2.968220 9.600673 6.505893 47 H 6.584134 7.818504 3.476932 10.546442 7.647012 48 H 6.031478 6.808034 4.164942 11.290975 6.877484 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304411 1.554896 0.000000 14 C 4.747890 2.550077 1.563656 0.000000 15 C 5.799639 3.915479 2.550959 1.532834 0.000000 16 C 5.398479 2.952427 2.506652 1.501464 2.481883 17 C 7.139976 4.728869 4.785122 3.914215 4.696191 18 C 6.566760 4.325351 4.233808 3.664251 4.351944 19 C 10.171416 8.883906 8.870316 8.898456 9.238329 20 C 7.241402 5.291251 5.235129 4.919485 5.471186 21 C 8.213046 6.310584 6.468005 6.131532 6.771428 22 C 9.070629 7.388422 7.531202 7.326553 7.879088 23 C 9.064568 7.594670 7.571143 7.521856 7.911975 24 C 8.189491 6.770201 6.549418 6.575200 6.837353 25 C 7.235278 5.579270 5.299245 5.214902 5.529780 26 C 3.193641 2.500482 1.520111 2.535430 3.005846 27 C 3.505066 3.549058 2.527362 3.634941 3.696358 28 C 4.156037 4.682150 3.803578 4.789654 4.712310 29 C 4.520876 5.038529 4.344057 5.138000 5.153590 30 C 4.277715 4.361768 3.843308 4.427351 4.681237 31 C 3.628490 3.091632 2.556930 3.118308 3.634363 32 H 3.125425 4.440466 5.149432 6.561009 7.512660 33 H 1.080963 2.858911 3.495199 4.821293 5.814939 34 H 4.215136 2.625026 1.921635 2.517491 3.105617 35 H 4.912263 2.757074 2.171613 1.093878 2.160373 36 H 8.063525 5.684119 5.844471 4.953090 5.701430 37 H 8.460204 6.447960 6.752275 6.297145 7.059293 38 H 9.903420 8.242180 8.490623 8.261681 8.866968 39 H 8.439055 7.243840 6.900889 7.053340 7.172017 40 H 6.699173 5.113223 4.592486 4.584493 4.738543 41 H 3.752523 3.784736 2.716777 3.877875 3.845717 42 H 5.346202 6.082846 5.428264 6.192957 6.127404 43 H 4.970931 5.045140 4.692796 5.099410 5.394506 44 H 2.759449 1.091477 2.191811 2.837812 4.246144 45 H 3.315838 1.091664 2.183754 2.738531 4.175286 46 H 5.931360 4.199239 2.760661 2.162458 1.092017 47 H 6.775592 4.719225 3.508384 2.175909 1.093365 48 H 5.770923 4.236024 2.811583 2.171051 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227145 1.371366 0.000000 19 C 7.729397 6.613775 5.696994 0.000000 20 C 3.589492 2.535885 1.466910 4.230225 0.000000 21 C 4.716672 3.035325 2.501078 3.718919 1.401968 22 C 5.971235 4.412382 3.772079 2.452439 2.423550 23 C 6.315903 5.208341 4.266721 1.430294 2.799935 24 C 5.529670 4.940307 3.758776 2.454166 2.423150 25 C 4.145902 3.758093 2.480770 3.721212 1.401719 26 C 3.850947 6.218237 5.724561 10.232519 6.719671 27 C 4.874083 7.224536 6.535294 10.466019 7.335730 28 C 6.135475 8.524734 7.894759 11.802127 8.721267 29 C 6.577666 8.974774 8.533199 12.849088 9.512165 30 C 5.862134 8.191609 7.934891 12.668245 9.052232 31 C 4.509275 6.818723 6.572931 11.426714 7.716761 32 H 6.666068 7.780631 6.865140 8.555730 6.899762 33 H 5.689376 7.583517 7.137561 11.106272 7.960764 34 H 2.466908 4.186161 3.162050 7.043804 3.747565 35 H 2.120463 4.265972 4.329923 9.787354 5.693286 36 H 3.493607 1.080799 2.212809 6.609875 2.938520 37 H 4.822763 2.750504 2.726343 4.587247 2.160737 38 H 6.864107 5.083333 4.650559 2.668743 3.409637 39 H 6.173792 5.880413 4.631044 2.672233 3.408905 40 H 3.759201 4.020279 2.676319 4.599042 2.149699 41 H 4.895909 7.126573 6.260994 9.700405 6.873216 42 H 7.646479 10.046806 9.613980 13.866502 10.585832 43 H 6.503850 8.747486 8.633271 13.561251 9.826216 44 H 3.391094 5.110521 4.976070 9.816944 6.080196 45 H 2.538439 3.851332 3.471616 8.059125 4.408865 46 H 2.756614 4.809222 4.181266 8.532996 5.063740 47 H 2.706578 4.537462 4.425082 9.433438 5.599348 48 H 3.435131 5.729301 5.403232 10.203125 6.511266 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788948 2.426211 1.401183 0.000000 25 C 2.415483 2.790290 2.412741 1.386619 0.000000 26 C 7.976899 9.013269 8.974471 7.878128 6.674789 27 C 8.648436 9.548032 9.309289 8.102745 7.029319 28 C 10.034849 10.933378 10.671125 9.444982 8.397401 29 C 10.789447 11.789057 11.654654 10.483161 9.352546 30 C 10.266448 11.368398 11.397131 10.317983 9.095782 31 C 8.908374 10.036117 10.125593 9.096250 7.840116 32 H 7.636130 8.050376 7.778284 7.045171 6.576627 33 H 8.968108 9.908844 9.951342 9.050546 8.016281 34 H 5.061171 5.945663 5.793763 4.687565 3.508016 35 H 6.794936 8.062327 8.387451 7.527384 6.153564 36 H 2.941158 4.260883 5.276620 5.282262 4.283291 37 H 1.085933 2.137070 3.392383 3.874556 3.402945 38 H 2.151566 1.085309 2.155611 3.407126 3.875526 39 H 3.874244 3.407450 2.155030 1.085331 2.151524 40 H 3.395964 3.875024 3.398660 2.147658 1.084778 41 H 8.202408 8.985849 8.615194 7.357833 6.387761 42 H 11.868641 12.856113 12.693052 11.502310 10.394701 43 H 10.993983 12.148781 12.261256 11.228004 9.972450 44 H 7.022080 8.176136 8.500674 7.740932 6.514004 45 H 5.322787 6.427532 6.748305 6.052335 4.867077 46 H 6.428919 7.406961 7.269841 6.099834 4.872763 47 H 6.816212 7.962821 8.093000 7.105635 5.795039 48 H 7.825788 8.918626 8.900830 7.774899 6.497998 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571897 5.487368 6.306246 7.116157 7.182179 33 H 2.989334 3.377025 3.751110 3.807214 3.456299 34 H 3.193787 3.607891 4.995347 5.875802 5.633263 35 H 2.757305 4.045224 5.007558 5.056789 4.096105 36 H 7.272286 8.299792 9.595340 10.015213 9.187437 37 H 8.270852 9.083601 10.455719 11.095054 10.447351 38 H 9.986981 10.564591 11.950277 12.776666 12.311840 39 H 8.111490 8.151212 9.439503 10.571125 10.547850 40 H 5.867533 6.110736 7.457638 8.460167 8.292067 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711106 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329325 3.690753 4.799110 5.505117 5.269624 47 H 4.014951 4.757339 5.694868 6.019861 5.451309 48 H 2.667979 3.212446 3.980582 4.301705 3.905978 31 32 33 34 35 31 C 0.000000 32 H 6.463163 0.000000 33 H 3.022494 4.157387 0.000000 34 H 4.431281 4.800522 4.800470 0.000000 35 H 2.815097 7.094887 4.787312 3.515900 0.000000 36 H 7.816777 8.575986 8.517983 5.223307 5.213521 37 H 9.066955 8.097521 9.156017 5.586688 6.807375 38 H 10.965708 8.790991 10.749800 6.965964 8.935950 39 H 9.403116 7.106492 9.317242 4.984033 8.067112 40 H 7.093337 6.252944 7.430899 2.742564 5.604637 41 H 3.370407 5.086177 3.914486 3.164242 4.529034 42 H 3.392303 7.889350 4.569400 6.930115 6.067430 43 H 2.136292 7.998628 4.032679 6.554411 4.565076 44 H 2.767164 5.160399 2.733498 3.624429 2.602146 45 H 4.082685 4.580724 3.813238 2.537435 3.037210 46 H 4.264763 7.234241 6.100311 2.667557 3.062574 47 H 4.444948 8.479178 6.765125 3.926301 2.525895 48 H 3.092712 7.761487 5.618090 3.760771 2.483255 36 37 38 39 40 36 H 0.000000 37 H 2.331077 0.000000 38 H 4.731309 2.467775 0.000000 39 H 6.296158 4.959792 4.299592 0.000000 40 H 4.746658 4.296719 4.960280 2.483311 0.000000 41 H 8.201741 8.749367 10.023378 7.304354 5.427683 42 H 11.083665 12.179623 13.847822 11.548882 9.483090 43 H 9.694070 11.090736 13.060956 11.510424 9.209589 44 H 5.999688 7.019125 8.976852 8.268143 6.087247 45 H 4.752469 5.403602 7.238174 6.643815 4.579893 46 H 5.825207 6.874963 8.440199 6.319131 3.973861 47 H 5.436827 7.019992 8.906557 7.510112 5.108222 48 H 6.734013 8.116900 9.917075 8.031117 5.642117 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905359 4.471913 0.000000 45 H 4.544723 7.154069 6.047155 1.775763 0.000000 46 H 3.528937 6.471865 6.104956 4.763976 4.384935 47 H 4.924634 6.946457 6.033010 4.946451 4.832036 48 H 3.565917 5.209367 4.607681 4.432782 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342949 0.0740195 0.0660842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0442980567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9899321284 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001458 -0.000009953 0.000004561 2 9 -0.000000694 -0.000001031 0.000000608 3 9 -0.000000617 0.000001476 0.000001873 4 8 -0.000002691 -0.000006001 0.000001380 5 7 -0.000002837 0.000000664 0.000001021 6 7 0.000000083 -0.000001781 0.000000493 7 7 -0.000002845 -0.000000076 0.000000827 8 7 0.000002081 -0.000001214 -0.000000526 9 7 -0.009857639 0.005782211 -0.008823429 10 6 -0.000000398 0.000000692 0.000001409 11 6 -0.000000444 0.000002404 0.000000179 12 6 0.000000550 -0.000000236 0.000000255 13 6 0.000002975 -0.000000649 -0.000000712 14 6 -0.000000273 -0.000002488 -0.000002946 15 6 -0.000003239 -0.000001401 -0.000000407 16 6 0.000008163 -0.000000834 0.000000147 17 6 -0.000006897 0.000005050 0.000001834 18 6 0.000011166 -0.000005272 0.000000661 19 6 0.009591199 -0.005625999 0.008587306 20 6 -0.000025751 0.000014489 -0.000023362 21 6 0.000019128 -0.000019894 0.000041504 22 6 -0.000128652 0.000059699 0.000057369 23 6 0.000314353 -0.000184404 0.000283009 24 6 0.000024319 0.000002643 -0.000151474 25 6 0.000042850 -0.000016060 0.000015088 26 6 0.000000750 0.000001369 -0.000000131 27 6 0.000000671 -0.000000354 0.000000446 28 6 0.000002738 0.000000331 -0.000000668 29 6 0.000000259 0.000000486 0.000000311 30 6 0.000000645 -0.000000124 -0.000000185 31 6 0.000000775 -0.000000305 -0.000000623 32 1 -0.000001269 0.000001191 0.000001265 33 1 -0.000000816 0.000000718 0.000000596 34 1 0.000003801 0.000005944 -0.000001765 35 1 0.000002164 0.000003287 0.000001456 36 1 -0.000001419 -0.000000196 0.000000116 37 1 0.000002417 -0.000003854 0.000003508 38 1 0.000001901 -0.000001353 -0.000005219 39 1 -0.000003579 0.000002167 0.000004364 40 1 0.000004408 -0.000002296 0.000001947 41 1 0.000001024 0.000001020 0.000000149 42 1 0.000000875 0.000000577 0.000000320 43 1 0.000000392 -0.000000207 -0.000000217 44 1 -0.000000658 -0.000000811 -0.000001444 45 1 -0.000001010 0.000001408 0.000000653 46 1 0.000001038 -0.000000255 -0.000000371 47 1 0.000000937 -0.000000821 -0.000001551 48 1 0.000001522 0.000000046 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857639 RMS 0.001679351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438019 RMS 0.000895807 Search for a local minimum. Step number 223 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313815 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86056 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96354 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93058 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07893 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10444 -0.00000 0.00000 -0.00000 -0.00000 -3.10444 D5 1.19024 -0.00000 0.00000 -0.00001 -0.00001 1.19022 D6 -0.92784 -0.00000 0.00000 -0.00001 -0.00001 -0.92785 D7 -3.03133 -0.00000 0.00000 -0.00001 -0.00001 -3.03134 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01514 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10627 D14 -1.58762 0.00000 0.00000 0.00000 0.00000 -1.58762 D15 2.55539 0.00000 0.00000 0.00000 0.00000 2.55540 D16 0.50313 0.00000 0.00000 0.00001 0.00001 0.50314 D17 1.42470 0.00000 0.00000 0.00000 0.00000 1.42470 D18 -0.71548 0.00000 0.00000 0.00000 0.00000 -0.71547 D19 -2.76774 0.00000 0.00000 0.00000 0.00000 -2.76773 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13229 0.00000 0.00000 0.00000 0.00000 3.13229 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16125 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09738 0.00000 0.00000 0.00001 0.00001 3.09739 D56 -1.08686 0.00000 0.00000 0.00000 0.00000 -1.08685 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33675 0.00001 0.00000 0.00002 0.00002 2.33677 D64 -0.80245 0.00000 0.00000 0.00001 0.00001 -0.80244 D65 -1.81472 0.00001 0.00000 0.00002 0.00002 -1.81470 D66 1.32926 0.00000 0.00000 0.00001 0.00001 1.32928 D67 0.27419 0.00001 0.00000 0.00002 0.00002 0.27421 D68 -2.86501 0.00000 0.00000 0.00001 0.00001 -2.86500 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84726 0.00001 0.00000 0.00002 0.00002 2.84729 D74 -0.29379 0.00001 0.00000 0.00002 0.00002 -0.29377 D75 -0.30909 0.00001 0.00000 0.00002 0.00002 -0.30907 D76 2.83304 0.00001 0.00000 0.00002 0.00002 2.83306 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01020 0.00000 0.00000 0.00000 0.00000 0.01020 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01950 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09796 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033035 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997790 7.961594 6.676969 2 9 0 -2.063510 10.764193 2.812923 3 9 0 2.428386 9.543412 0.019588 4 8 0 1.047473 8.399293 4.456505 5 7 0 1.088982 11.116241 5.117647 6 7 0 2.051817 10.814784 6.012658 7 7 0 2.795468 12.356466 4.528965 8 7 0 -0.522223 7.364872 6.469249 9 7 0 3.799257 4.342941 11.942340 10 6 0 3.048811 11.586572 5.618437 11 6 0 1.553561 12.025782 4.237702 12 6 0 -0.156033 10.396339 5.119370 13 6 0 -0.093558 9.161809 4.176111 14 6 0 -1.385851 8.298902 4.350465 15 6 0 -1.353870 7.072791 3.431110 16 6 0 -1.511377 7.857988 5.780233 17 6 0 -2.202712 7.295241 8.044584 18 6 0 -0.884852 7.047121 7.757620 19 6 0 3.019376 4.800390 11.244206 20 6 0 0.116509 6.480602 8.667600 21 6 0 -0.085779 6.464439 10.054878 22 6 0 0.860919 5.912499 10.902950 23 6 0 2.040214 5.370244 10.372303 24 6 0 2.257651 5.392234 8.988064 25 6 0 1.302281 5.943278 8.147751 26 6 0 0.035854 9.647305 2.741441 27 6 0 1.180547 9.352416 2.001739 28 6 0 1.317579 9.841277 0.709957 29 6 0 0.344371 10.629977 0.111201 30 6 0 -0.802762 10.931815 0.839185 31 6 0 -0.936570 10.439813 2.128212 32 1 0 3.994185 11.598834 6.142790 33 1 0 0.957627 12.408569 3.421112 34 1 0 0.911133 8.008102 5.338966 35 1 0 -2.250435 8.920757 4.100747 36 1 0 -2.741016 7.099630 8.961151 37 1 0 -0.982106 6.907442 10.478657 38 1 0 0.703280 5.904996 11.976713 39 1 0 3.173735 4.974959 8.582363 40 1 0 1.462542 5.957888 7.074978 41 1 0 1.963353 8.752474 2.449126 42 1 0 0.488759 10.996681 -0.899336 43 1 0 -1.595943 11.543599 0.422157 44 1 0 -0.966135 11.065340 4.823578 45 1 0 -0.324403 10.071513 6.147898 46 1 0 -0.460590 6.479313 3.636868 47 1 0 -2.237225 6.447662 3.587138 48 1 0 -1.328288 7.382627 2.383087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863979 0.000000 3 F 8.733055 5.428642 0.000000 4 O 4.635320 4.239378 4.785620 0.000000 5 N 5.393050 3.920956 5.500727 2.796540 0.000000 6 N 5.837853 5.213135 6.138003 3.043832 1.348692 7 N 7.582259 5.393496 5.327523 4.326656 2.190160 8 N 2.554928 5.224908 7.419586 2.754108 4.300648 9 N 9.328377 12.607568 13.079611 8.947851 9.989976 10 C 7.128979 5.889231 5.992207 3.938805 2.076760 11 C 6.571335 4.087151 4.971917 3.668163 1.348110 12 C 4.053354 3.015540 5.780526 2.424047 1.438167 13 C 4.016138 2.882122 4.876731 1.400715 2.470768 14 C 2.850394 2.983441 5.903703 2.437701 3.827632 15 C 3.745404 3.809487 5.661087 2.928735 5.016116 16 C 1.739050 4.189965 7.179653 2.931378 4.221030 17 C 1.716550 6.278796 9.534249 4.965576 5.831145 18 C 2.543339 6.297292 8.779872 4.057044 5.236718 19 C 8.188965 11.510395 12.199900 7.931796 9.008391 20 C 3.981809 7.574885 9.461168 4.720317 5.919208 21 C 4.704418 8.651313 10.793894 6.030730 6.884444 22 C 6.078432 9.876222 11.579639 6.911990 7.784643 23 C 6.764028 10.152806 11.168917 6.719921 7.844280 24 C 6.289867 9.255417 9.884078 5.571531 7.007865 25 C 4.972666 7.939153 8.960809 4.440972 5.998881 26 C 5.247189 2.379049 3.625395 2.349968 2.985500 27 C 6.422668 3.629744 2.350001 2.636670 3.581668 28 C 7.600056 4.087298 1.341352 4.023543 4.594074 29 C 7.835791 3.621492 2.352049 4.934772 5.084821 30 C 6.907973 2.348026 3.611055 4.787697 4.681661 31 C 5.575068 1.357956 4.070965 3.677104 3.673845 32 H 7.899530 6.962780 6.646058 4.665161 3.118336 33 H 6.783916 3.493013 4.684295 4.141787 2.136726 34 H 4.131839 4.777597 5.740646 0.974863 3.121080 35 H 2.848764 2.256476 6.239785 3.357780 4.123826 36 H 2.454873 7.189489 10.613498 6.027737 6.750894 37 H 4.430242 8.649130 11.312467 6.527720 7.123470 38 H 6.783421 10.735081 12.616929 7.930543 8.622797 39 H 7.116054 9.707234 9.733829 5.767995 7.352945 40 H 4.905895 7.327941 7.972914 3.604045 5.529855 41 H 6.566056 4.516081 2.597016 2.234535 3.670549 42 H 8.875143 4.510986 2.592019 5.978596 6.048028 43 H 7.342930 2.557705 4.511988 5.757628 5.425780 44 H 4.146797 2.310337 6.075965 3.361125 2.076673 45 H 3.446545 3.824442 6.738911 2.745755 2.037285 46 H 4.228091 4.648487 5.551540 2.575341 5.108324 47 H 3.523849 4.388853 6.639202 3.918406 5.933106 48 H 4.643260 3.487162 4.936367 3.313142 5.221195 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328515 6.299824 0.000000 9 N 8.949829 10.962769 7.600131 0.000000 10 C 1.321009 1.357891 5.594543 9.644953 0.000000 11 C 2.205730 1.317771 5.568910 11.109935 2.082092 12 C 2.418193 3.591940 3.338571 9.941875 3.454960 13 C 3.272287 4.321668 2.944693 9.934275 4.223063 14 C 4.572757 5.829161 2.471338 10.008574 5.664164 15 C 5.680282 6.807313 3.163422 10.317356 6.673996 16 C 4.636055 6.352235 1.302433 8.861713 5.892693 17 C 5.883615 7.934569 2.304468 7.741590 7.202792 18 C 5.085686 7.222057 1.375633 6.838520 6.376239 19 C 8.029832 10.111324 6.474543 1.142307 8.814897 20 C 5.438683 7.670131 2.454111 5.371792 6.630741 21 C 6.311447 8.576321 3.722633 4.812148 7.466185 22 C 7.026065 9.267949 4.866228 3.489652 8.056554 23 C 6.974931 9.139054 5.077249 2.571887 7.890453 24 C 6.188655 8.286938 4.238328 3.493611 7.095784 25 C 5.371405 7.513601 2.857816 4.816106 6.426085 26 C 4.015965 4.260313 4.406529 11.267477 4.595191 27 C 4.357189 4.244897 5.177683 11.435385 4.643529 28 C 5.441090 4.805742 6.533521 12.749779 5.489662 29 C 6.146277 5.339034 7.199769 13.836146 6.209567 30 C 5.909919 5.347089 6.670787 13.706637 6.172890 31 C 4.915280 4.833765 5.335873 12.486674 5.420331 32 H 2.098681 2.148339 6.199270 9.290897 1.081124 33 H 3.233189 2.146558 6.076180 12.072305 3.142764 34 H 3.103625 4.807816 1.935405 8.085742 4.177705 35 H 5.074654 6.119526 3.319232 10.910810 6.123068 36 H 6.742939 8.827868 3.347084 7.698181 8.051614 37 H 6.664620 8.908466 4.061538 5.619650 7.859026 38 H 7.841845 10.073116 5.827972 3.467891 8.843614 39 H 6.478089 8.429695 4.882319 3.475654 7.246647 40 H 5.006517 7.014319 2.507151 5.635558 6.026595 41 H 4.118217 4.243455 4.925943 10.627119 4.388037 42 H 7.088857 6.052798 8.276965 14.837126 7.027318 43 H 6.714985 6.067217 7.428456 14.617534 6.969714 44 H 3.253417 3.987914 4.074157 10.889279 4.125927 45 H 2.493423 4.192320 2.732819 9.132178 3.735546 46 H 5.545527 6.777807 2.968231 9.575555 6.505890 47 H 6.584131 7.818504 3.476935 10.520379 7.647010 48 H 6.031467 6.808026 4.164946 11.265466 6.877473 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304411 1.554897 0.000000 14 C 4.747894 2.550080 1.563659 0.000000 15 C 5.799643 3.915483 2.550962 1.532835 0.000000 16 C 5.398495 2.952443 2.506664 1.501465 2.481879 17 C 7.140025 4.728909 4.785153 3.914219 4.696186 18 C 6.566791 4.325367 4.233823 3.664241 4.351934 19 C 10.170840 8.883213 8.869628 8.897712 9.237616 20 C 7.241419 5.291240 5.235119 4.919447 5.471155 21 C 8.213130 6.310627 6.468057 6.131539 6.771444 22 C 9.070695 7.388424 7.531228 7.326524 7.879084 23 C 9.064565 7.594632 7.571112 7.521801 7.911930 24 C 8.189361 6.770061 6.549257 6.575040 6.837184 25 C 7.235225 5.579204 5.299172 5.214824 5.529705 26 C 3.193648 2.500484 1.520110 2.535428 3.005843 27 C 3.505075 3.549062 2.527364 3.634943 3.696358 28 C 4.156047 4.682152 3.803578 4.789651 4.712306 29 C 4.520887 5.038526 4.344053 5.137990 5.153580 30 C 4.277726 4.361763 3.843302 4.427337 4.681224 31 C 3.628498 3.091626 2.556923 3.118295 3.634352 32 H 3.125426 4.440460 5.149423 6.561004 7.512653 33 H 1.080964 2.858914 3.495206 4.821302 5.814950 34 H 4.215122 2.625022 1.921634 2.517506 3.105633 35 H 4.912262 2.757074 2.171613 1.093878 2.160375 36 H 8.063581 5.684164 5.844504 4.953095 5.701426 37 H 8.460292 6.448004 6.752316 6.297135 7.059283 38 H 9.903499 8.242193 8.490652 8.261653 8.866958 39 H 8.438906 7.243689 6.900723 7.053182 7.171856 40 H 6.699086 5.113124 4.592383 4.584393 4.738455 41 H 3.752530 3.784744 2.716784 3.877884 3.845724 42 H 5.346214 6.082843 5.428260 6.192946 6.127393 43 H 4.970942 5.045132 4.692788 5.099393 5.394490 44 H 2.759450 1.091477 2.191811 2.837813 4.246146 45 H 3.315835 1.091664 2.183757 2.738538 4.175293 46 H 5.931367 4.199244 2.760666 2.162459 1.092017 47 H 6.775597 4.719232 3.508389 2.175913 1.093365 48 H 5.770921 4.236022 2.811579 2.171047 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227128 1.371374 0.000000 19 C 7.728624 6.613022 5.696233 0.000000 20 C 3.589442 2.535857 1.466878 4.229497 0.000000 21 C 4.716662 3.035279 2.501086 3.718272 1.402042 22 C 5.971176 4.412263 3.772027 2.451974 2.423567 23 C 6.315835 5.208293 4.266673 1.429582 2.799919 24 C 5.529529 4.940286 3.758719 2.453708 2.423165 25 C 4.145832 3.758114 2.480770 3.720570 1.401790 26 C 3.850952 6.218256 5.724571 10.231862 6.719664 27 C 4.874093 7.224568 6.535322 10.465439 7.335748 28 C 6.135481 8.524758 7.894781 11.801570 8.721284 29 C 6.577663 8.974780 8.533204 12.848484 9.512161 30 C 5.862125 8.191600 7.934881 12.667579 9.052207 31 C 4.509266 6.818717 6.572919 11.426020 7.716730 32 H 6.666077 7.780698 6.865185 8.555322 6.899807 33 H 5.689395 7.583559 7.137588 11.105674 7.960774 34 H 2.466942 4.186235 3.162109 7.043150 3.747598 35 H 2.120462 4.265962 4.329902 9.786590 5.693236 36 H 3.493617 1.080801 2.212824 6.609157 2.938506 37 H 4.822744 2.750451 2.726355 4.586675 2.160804 38 H 6.864055 5.083228 4.650523 2.668524 3.409670 39 H 6.173658 5.880399 4.631003 2.672023 3.408938 40 H 3.759114 4.020291 2.676320 4.598478 2.149764 41 H 4.895929 7.126624 6.261039 9.699876 6.873257 42 H 7.646475 10.046809 9.613985 13.865917 10.585831 43 H 6.503835 8.747463 8.633249 13.560560 9.826178 44 H 3.391104 5.110543 4.976072 9.816229 6.080169 45 H 2.538460 3.851383 3.471636 8.058408 4.408849 46 H 2.756612 4.809229 4.181268 8.532323 5.063725 47 H 2.706574 4.537445 4.425064 9.432712 5.599308 48 H 3.435125 5.729293 5.403221 10.202428 6.511236 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789153 2.426587 1.401384 0.000000 25 C 2.415668 2.790497 2.412788 1.386545 0.000000 26 C 7.976954 9.013309 8.974451 7.877964 6.674716 27 C 8.648528 9.548128 9.309300 8.102588 7.029260 28 C 10.034939 10.933478 10.671141 9.444828 8.397345 29 C 10.789507 11.789117 11.654651 10.483000 9.352480 30 C 10.266475 11.368410 11.397101 10.317815 9.095704 31 C 8.908394 10.036113 10.125552 9.096080 7.840033 32 H 7.636265 8.050521 7.778311 7.045070 6.576589 33 H 8.968179 9.908894 9.951335 9.050413 8.016226 34 H 5.061280 5.945754 5.793755 4.687407 3.507957 35 H 6.794919 8.062265 8.387385 7.527229 6.153488 36 H 2.941087 4.260727 5.276579 5.282291 4.283342 37 H 1.085929 2.136978 3.392449 3.874757 3.403110 38 H 2.151520 1.085299 2.155803 3.407494 3.875722 39 H 3.874439 3.407818 2.155226 1.085321 2.151481 40 H 3.396130 3.875227 3.398732 2.147571 1.084776 41 H 8.202531 8.985987 8.615226 7.357686 6.387717 42 H 11.868703 12.856180 12.693055 11.502151 10.394637 43 H 10.993989 12.148765 12.261214 11.227834 9.972367 44 H 7.022095 8.176103 8.500624 7.740793 6.513935 45 H 5.322820 6.427511 6.748255 6.052206 4.867015 46 H 6.428962 7.406997 7.269810 6.099661 4.872690 47 H 6.816206 7.962789 8.092946 7.105479 5.794971 48 H 7.825808 8.918630 8.900789 7.774724 6.497920 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571896 5.487372 6.306258 7.116171 7.182189 33 H 2.989347 3.377037 3.751121 3.807228 3.456315 34 H 3.193781 3.607887 4.995343 5.875796 5.633255 35 H 2.757300 4.045220 5.007548 5.056771 4.096083 36 H 7.272307 8.299827 9.595365 10.015218 9.187427 37 H 8.270889 9.083673 10.455785 11.095087 10.447352 38 H 9.987021 10.564686 11.950375 12.776723 12.311848 39 H 8.111319 8.151045 9.439340 10.570957 10.547676 40 H 5.867434 6.110654 7.457561 8.460078 8.291964 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711107 3.937655 4.861641 4.910546 3.989976 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329327 3.690759 4.799114 5.505116 5.269619 47 H 4.014948 4.757337 5.694859 6.019845 5.451290 48 H 2.667970 3.212437 3.980570 4.301690 3.905963 31 32 33 34 35 31 C 0.000000 32 H 6.463166 0.000000 33 H 3.022511 4.157389 0.000000 34 H 4.431271 4.800490 4.800462 0.000000 35 H 2.815078 7.094880 4.787316 3.515912 0.000000 36 H 7.816771 8.576068 8.518030 5.223384 5.213512 37 H 9.066954 8.097677 9.156086 5.586790 6.807337 38 H 10.965703 8.791161 10.749859 6.966056 8.935888 39 H 9.402941 7.106361 9.317092 4.983869 8.066959 40 H 7.093228 6.252876 7.430812 2.742474 5.604538 41 H 3.370408 5.086178 3.914495 3.164243 4.529037 42 H 3.392302 7.889368 4.569412 6.930109 6.067410 43 H 2.136292 7.998639 4.032695 6.554402 4.565050 44 H 2.767157 5.160398 2.733502 3.624426 2.602143 45 H 4.082679 4.580713 3.813239 2.537437 3.037214 46 H 4.264758 7.234235 6.100325 2.667575 3.062577 47 H 4.444934 8.479175 6.765136 3.926326 2.525900 48 H 3.092699 7.761474 5.618095 3.760777 2.483255 36 37 38 39 40 36 H 0.000000 37 H 2.330992 0.000000 38 H 4.731167 2.467710 0.000000 39 H 6.296188 4.959983 4.299968 0.000000 40 H 4.746697 4.296858 4.960473 2.483252 0.000000 41 H 8.201796 8.749471 10.023514 7.304194 5.427617 42 H 11.083666 12.179657 13.847885 11.548716 9.483004 43 H 9.694044 11.090715 13.060936 11.510249 9.209481 44 H 5.999715 7.019138 8.976828 8.267994 6.087146 45 H 4.752526 5.403646 7.238168 6.643677 4.579799 46 H 5.825215 6.874980 8.440228 6.318965 3.973779 47 H 5.436809 7.019955 8.906516 7.509968 5.108149 48 H 6.734004 8.116889 9.917072 8.030946 5.642025 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905351 4.471901 0.000000 45 H 4.544734 7.154067 6.047146 1.775764 0.000000 46 H 3.528950 6.471864 6.104948 4.763979 4.384942 47 H 4.924640 6.946439 6.032987 4.946455 4.832047 48 H 3.565913 5.209352 4.607665 4.432779 4.734099 46 47 48 46 H 0.000000 47 H 1.777612 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344414 0.0740737 0.0661369 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9307950815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8764482093 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002674 0.000005869 -0.000028530 2 9 0.000002167 0.000000860 -0.000004353 3 9 0.000007252 -0.000000190 -0.000003854 4 8 0.000001913 0.000004375 -0.000012795 5 7 0.000004250 0.000003120 0.000002006 6 7 -0.000001078 0.000003021 -0.000004388 7 7 0.000005672 0.000004015 0.000001136 8 7 -0.000005749 0.000011581 0.000003851 9 7 0.035485317 -0.020808920 0.031761474 10 6 -0.000003274 0.000001168 -0.000000918 11 6 -0.000004186 -0.000003185 0.000004390 12 6 -0.000005710 -0.000004090 0.000002106 13 6 -0.000001652 -0.000010003 0.000001645 14 6 0.000001303 -0.000006018 -0.000000331 15 6 -0.000001347 0.000004239 -0.000003564 16 6 -0.000023708 0.000007607 -0.000000384 17 6 0.000028449 -0.000007321 -0.000005298 18 6 -0.000042164 0.000007692 -0.000007215 19 6 -0.034528897 0.020251896 -0.030907006 20 6 0.000093203 -0.000048742 0.000083881 21 6 -0.000079163 0.000052398 -0.000152750 22 6 0.000461012 -0.000214016 -0.000206620 23 6 -0.001132793 0.000663734 -0.001017744 24 6 -0.000087308 -0.000008536 0.000546422 25 6 -0.000144655 0.000077454 -0.000052208 26 6 0.000003953 0.000001817 0.000003071 27 6 -0.000000617 0.000001644 -0.000001127 28 6 -0.000005957 0.000002350 0.000004213 29 6 0.000002170 -0.000000109 -0.000000481 30 6 -0.000000410 0.000000347 0.000000139 31 6 -0.000001854 -0.000000099 0.000001193 32 1 -0.000001034 0.000001219 0.000001181 33 1 -0.000000971 0.000000066 0.000000821 34 1 -0.000005291 -0.000004837 0.000014806 35 1 0.000002681 0.000001827 0.000001298 36 1 0.000003227 -0.000001595 -0.000003868 37 1 -0.000013688 0.000006683 -0.000014412 38 1 -0.000011202 0.000002307 0.000018189 39 1 0.000014695 -0.000004090 -0.000013663 40 1 -0.000014721 0.000006724 -0.000006582 41 1 -0.000000001 0.000000627 0.000001814 42 1 0.000000884 0.000000633 0.000000004 43 1 0.000000210 -0.000000154 -0.000000369 44 1 0.000000064 -0.000000412 -0.000001024 45 1 -0.000002207 -0.000001595 -0.000001573 46 1 0.000000886 -0.000000390 0.000000839 47 1 0.000001213 0.000000620 0.000000370 48 1 0.000001790 -0.000001590 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485317 RMS 0.006045023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971363 RMS 0.003224560 Search for a local minimum. Step number 224 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64696 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86056 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89181 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07893 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10444 0.00000 0.00000 0.00000 0.00000 -3.10444 D5 1.19022 -0.00000 0.00000 -0.00000 -0.00000 1.19022 D6 -0.92785 0.00000 0.00000 0.00000 0.00000 -0.92785 D7 -3.03134 -0.00000 0.00000 -0.00000 -0.00000 -3.03134 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04811 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10627 -0.00000 0.00000 -0.00000 -0.00000 0.10627 D14 -1.58762 0.00000 0.00000 0.00000 0.00000 -1.58761 D15 2.55540 0.00000 0.00000 0.00000 0.00000 2.55540 D16 0.50314 0.00000 0.00000 0.00000 0.00000 0.50314 D17 1.42470 0.00000 0.00000 0.00000 0.00000 1.42470 D18 -0.71547 0.00000 0.00000 0.00000 0.00000 -0.71547 D19 -2.76773 0.00000 0.00000 0.00000 0.00000 -2.76773 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13229 0.00000 0.00000 0.00000 0.00000 3.13230 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02026 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09739 -0.00000 0.00000 -0.00000 -0.00000 3.09738 D56 -1.08685 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33677 0.00001 0.00000 0.00001 0.00001 2.33677 D64 -0.80244 0.00001 0.00000 0.00001 0.00001 -0.80243 D65 -1.81470 0.00000 0.00000 0.00000 0.00000 -1.81470 D66 1.32928 0.00000 0.00000 0.00000 0.00000 1.32928 D67 0.27421 0.00001 0.00000 0.00001 0.00001 0.27421 D68 -2.86500 0.00001 0.00000 0.00001 0.00001 -2.86499 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84729 -0.00000 0.00000 -0.00000 -0.00000 2.84729 D74 -0.29377 -0.00000 0.00000 -0.00000 -0.00000 -0.29377 D75 -0.30907 0.00000 0.00000 0.00000 0.00000 -0.30907 D76 2.83306 0.00000 0.00000 0.00000 0.00000 2.83306 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01020 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13782 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01950 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13916 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09796 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13168 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.967129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998345 7.962047 6.676353 2 9 0 -2.063582 10.764589 2.812330 3 9 0 2.428483 9.543466 0.019412 4 8 0 1.047091 8.399465 4.456206 5 7 0 1.088736 11.116417 5.117338 6 7 0 2.051480 10.814904 6.012425 7 7 0 2.795353 12.356530 4.528785 8 7 0 -0.522804 7.365180 6.468817 9 7 0 3.816749 4.332149 11.958853 10 6 0 3.048557 11.586625 5.618280 11 6 0 1.553446 12.025923 4.237426 12 6 0 -0.156330 10.396597 5.118960 13 6 0 -0.093861 9.162060 4.175712 14 6 0 -1.386223 8.299242 4.349963 15 6 0 -1.354250 7.073127 3.430615 16 6 0 -1.511886 7.858350 5.779725 17 6 0 -2.203384 7.295649 8.044030 18 6 0 -0.885524 7.047450 7.757170 19 6 0 3.018869 4.800227 11.244497 20 6 0 0.115767 6.480868 8.667241 21 6 0 -0.086554 6.464700 10.054439 22 6 0 0.860162 5.912663 10.902552 23 6 0 2.039307 5.370411 10.372091 24 6 0 2.256782 5.392391 8.988062 25 6 0 1.301503 5.943490 8.147559 26 6 0 0.035708 9.647544 2.741051 27 6 0 1.180447 9.352571 2.001453 28 6 0 1.317632 9.841416 0.709681 29 6 0 0.344536 10.630183 0.110832 30 6 0 -0.802641 10.932107 0.838711 31 6 0 -0.936603 10.440121 2.127729 32 1 0 3.993889 11.598827 6.142709 33 1 0 0.957601 12.408744 3.420787 34 1 0 0.910641 8.008285 5.338664 35 1 0 -2.250747 8.921152 4.100172 36 1 0 -2.741760 7.100074 8.960560 37 1 0 -0.982877 6.907747 10.478192 38 1 0 0.702463 5.905169 11.976316 39 1 0 3.172885 4.975056 8.582440 40 1 0 1.461878 5.958064 7.074800 41 1 0 1.963168 8.752574 2.448914 42 1 0 0.489043 10.996871 -0.899693 43 1 0 -1.595740 11.543947 0.421607 44 1 0 -0.966361 11.065653 4.823098 45 1 0 -0.324810 10.071785 6.147475 46 1 0 -0.461026 6.479591 3.636447 47 1 0 -2.237660 6.448059 3.586577 48 1 0 -1.328565 7.382954 2.382591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864020 0.000000 3 F 8.733053 5.428644 0.000000 4 O 4.635293 4.239390 4.785616 0.000000 5 N 5.393034 3.920964 5.500722 2.796545 0.000000 6 N 5.837836 5.213145 6.137988 3.043840 1.348691 7 N 7.582247 5.393491 5.327511 4.326668 2.190163 8 N 2.554922 5.224928 7.419559 2.754073 4.300621 9 N 9.355559 12.633822 13.100968 8.972389 10.013724 10 C 7.128963 5.889233 5.992188 3.938817 2.076760 11 C 6.571320 4.087145 4.971914 3.668168 1.348110 12 C 4.053339 3.015555 5.780526 2.424047 1.438170 13 C 4.016125 2.882137 4.876733 1.400714 2.470771 14 C 2.850391 2.983465 5.903706 2.437694 3.827632 15 C 3.745403 3.809503 5.661091 2.928728 5.016116 16 C 1.739039 4.189991 7.179647 2.931359 4.221018 17 C 1.716564 6.278835 9.534221 4.965529 5.831111 18 C 2.543357 6.297332 8.779843 4.057008 5.236689 19 C 8.189744 11.511140 12.200385 7.932422 9.008981 20 C 3.981861 7.574945 9.461136 4.720295 5.919188 21 C 4.704470 8.651348 10.793794 6.030645 6.884384 22 C 6.078553 9.876292 11.579511 6.911910 7.784600 23 C 6.764097 10.152874 11.168877 6.719922 7.844272 24 C 6.289952 9.255578 9.884210 5.571676 7.007947 25 C 4.972698 7.939236 8.960842 4.441016 5.998891 26 C 5.247188 2.379052 3.625400 2.349969 2.985498 27 C 6.422659 3.629743 2.350005 2.636666 3.581662 28 C 7.600056 4.087296 1.341356 4.023539 4.594068 29 C 7.835807 3.621490 2.352051 4.934771 5.084817 30 C 6.907998 2.348022 3.611057 4.787698 4.681659 31 C 5.575089 1.357954 4.070969 3.677108 3.673846 32 H 7.899512 6.962783 6.646035 4.665173 3.118336 33 H 6.783902 3.492995 4.684299 4.141789 2.136724 34 H 4.131794 4.777612 5.740651 0.974871 3.121088 35 H 2.848770 2.256507 6.239797 3.357775 4.123829 36 H 2.454881 7.189529 10.613468 6.027687 6.750857 37 H 4.430310 8.649196 11.312404 6.527657 7.123429 38 H 6.783535 10.735158 12.616811 7.930469 8.622755 39 H 7.116134 9.707391 9.733959 5.768135 7.353021 40 H 4.905945 7.328042 7.972950 3.604098 5.529873 41 H 6.566032 4.516081 2.597020 2.234525 3.670541 42 H 8.875162 4.510982 2.592020 5.978595 6.048023 43 H 7.342966 2.557700 4.511990 5.757631 5.425780 44 H 4.146793 2.310351 6.075970 3.361125 2.076675 45 H 3.446520 3.824460 6.738909 2.745752 2.037290 46 H 4.228083 4.648500 5.551535 2.575332 5.108323 47 H 3.523849 4.388872 6.639210 3.918396 5.933103 48 H 4.643265 3.487173 4.936379 3.313142 5.221201 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328490 6.299799 0.000000 9 N 8.972307 10.983617 7.627024 0.000000 10 C 1.321009 1.357890 5.594518 9.665423 0.000000 11 C 2.205726 1.317773 5.568881 11.132705 2.082089 12 C 2.418199 3.591946 3.338548 9.967297 3.454965 13 C 3.272292 4.321673 2.944672 9.959828 4.223069 14 C 4.572761 5.829163 2.471337 10.035136 5.664167 15 C 5.680285 6.807315 3.163427 10.343261 6.673998 16 C 4.636048 6.352226 1.302439 8.888761 5.892685 17 C 5.883574 7.934534 2.304448 7.768537 7.202751 18 C 5.085650 7.222026 1.375636 6.865739 6.376202 19 C 8.030364 10.111798 6.475303 1.168766 8.815350 20 C 5.438648 7.670097 2.454149 5.398979 6.630699 21 C 6.311366 8.576240 3.722615 4.838424 7.466093 22 C 7.025990 9.267862 4.866252 3.514997 8.056453 23 C 6.974908 9.139020 5.077309 2.599057 7.890413 24 C 6.188717 8.287005 4.238466 3.518978 7.095836 25 C 5.371400 7.513601 2.857880 4.842400 6.426074 26 C 4.015962 4.260310 4.406513 11.292368 4.595186 27 C 4.357179 4.244891 5.177656 11.458819 4.643519 28 C 5.441076 4.805728 6.533498 12.772684 5.489645 29 C 6.146266 5.339016 7.199756 13.859909 6.209549 30 C 5.909912 5.347073 6.670785 13.731561 6.172876 31 C 4.915279 4.833756 5.335873 12.512101 5.420325 32 H 2.098681 2.148337 6.199245 9.309324 1.081124 33 H 3.233185 2.146560 6.076152 12.095647 3.142761 34 H 3.103640 4.807835 1.935354 8.110877 4.177725 35 H 5.074659 6.119531 3.319234 10.937656 6.123072 36 H 6.742893 8.827830 3.347063 7.724325 8.051568 37 H 6.664554 8.908406 4.061527 5.644685 7.858951 38 H 7.841769 10.073032 5.827989 3.489051 8.843513 39 H 6.478144 8.429757 4.882439 3.496863 7.246692 40 H 5.006512 7.014322 2.507220 5.660653 6.026583 41 H 4.118205 4.243453 4.925904 10.649641 4.388029 42 H 7.088843 6.052777 8.276953 14.860496 7.027296 43 H 6.714981 6.067199 7.428461 14.642852 6.969701 44 H 3.253419 3.987916 4.074143 10.915000 4.125929 45 H 2.493435 4.192330 2.732796 9.157950 3.735558 46 H 5.545530 6.777808 2.968232 9.600693 6.505892 47 H 6.584132 7.818504 3.476945 10.546466 7.647010 48 H 6.031474 6.808033 4.164950 11.290990 6.877480 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304412 1.554896 0.000000 14 C 4.747891 2.550077 1.563655 0.000000 15 C 5.799640 3.915479 2.550959 1.532835 0.000000 16 C 5.398482 2.952430 2.506653 1.501465 2.481882 17 C 7.139992 4.728884 4.785129 3.914215 4.696184 18 C 6.566762 4.325351 4.233810 3.664253 4.351947 19 C 10.171390 8.883887 8.870309 8.898457 9.238344 20 C 7.241395 5.291244 5.235127 4.919486 5.471195 21 C 8.213065 6.310597 6.468016 6.131536 6.771432 22 C 9.070638 7.388426 7.531208 7.326556 7.879095 23 C 9.064547 7.594653 7.571137 7.521858 7.911989 24 C 8.189443 6.770165 6.549400 6.575199 6.837372 25 C 7.235233 5.579234 5.299226 5.214900 5.529798 26 C 3.193642 2.500482 1.520111 2.535430 3.005845 27 C 3.505070 3.549058 2.527362 3.634941 3.696357 28 C 4.156040 4.682150 3.803578 4.789654 4.712309 29 C 4.520878 5.038529 4.344057 5.138000 5.153589 30 C 4.277715 4.361768 3.843308 4.427351 4.681235 31 C 3.628489 3.091632 2.556930 3.118308 3.634362 32 H 3.125425 4.440466 5.149429 6.561007 7.512657 33 H 1.080963 2.858910 3.495203 4.821295 5.814943 34 H 4.215132 2.625020 1.921634 2.517494 3.105625 35 H 4.912262 2.757072 2.171612 1.093878 2.160373 36 H 8.063546 5.684136 5.844478 4.953089 5.701421 37 H 8.460249 6.447994 6.752298 6.297153 7.059293 38 H 9.903445 8.242195 8.490635 8.261686 8.866973 39 H 8.438984 7.243788 6.900860 7.053336 7.172040 40 H 6.699103 5.113167 4.592452 4.584488 4.738568 41 H 3.752527 3.784736 2.716777 3.877875 3.845717 42 H 5.346204 6.082846 5.428264 6.192957 6.127403 43 H 4.970930 5.045140 4.692796 5.099410 5.394504 44 H 2.759448 1.091477 2.191811 2.837811 4.246143 45 H 3.315838 1.091664 2.183755 2.738531 4.175287 46 H 5.931363 4.199240 2.760662 2.162458 1.092017 47 H 6.775592 4.719225 3.508384 2.175910 1.093365 48 H 5.770923 4.236023 2.811582 2.171051 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227146 1.371366 0.000000 19 C 7.729398 6.613776 5.696994 0.000000 20 C 3.589492 2.535886 1.466910 4.230225 0.000000 21 C 4.716674 3.035323 2.501079 3.718919 1.401968 22 C 5.971236 4.412381 3.772080 2.452439 2.423550 23 C 6.315904 5.208343 4.266721 1.430294 2.799936 24 C 5.529669 4.940310 3.758777 2.454166 2.423150 25 C 4.145900 3.758096 2.480771 3.721212 1.401719 26 C 3.850948 6.218242 5.724562 10.232513 6.719670 27 C 4.874083 7.224540 6.535296 10.466016 7.335730 28 C 6.135476 8.524738 7.894761 11.802124 8.721268 29 C 6.577667 8.974778 8.533200 12.849083 9.512164 30 C 5.862135 8.191614 7.934892 12.668239 9.052230 31 C 4.509276 6.818729 6.572932 11.426706 7.716760 32 H 6.666070 7.780653 6.865144 8.555692 6.899753 33 H 5.689379 7.583531 7.137563 11.106250 7.960758 34 H 2.466911 4.186168 3.162054 7.043800 3.747565 35 H 2.120463 4.265972 4.329923 9.787352 5.693284 36 H 3.493607 1.080799 2.212809 6.609879 2.938521 37 H 4.822768 2.750500 2.726344 4.587247 2.160738 38 H 6.864110 5.083331 4.650559 2.668743 3.409637 39 H 6.173789 5.880417 4.631045 2.672234 3.408905 40 H 3.759199 4.020283 2.676320 4.599041 2.149699 41 H 4.895909 7.126577 6.260996 9.700403 6.873217 42 H 7.646480 10.046810 9.613982 13.866498 10.585832 43 H 6.503851 8.747491 8.633271 13.561243 9.826214 44 H 3.391096 5.110535 4.976070 9.816923 6.080188 45 H 2.538441 3.851350 3.471617 8.059103 4.408856 46 H 2.756613 4.809214 4.181270 8.533015 5.063751 47 H 2.706578 4.537452 4.425086 9.433460 5.599360 48 H 3.435131 5.729295 5.403235 10.203139 6.511273 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788948 2.426211 1.401183 0.000000 25 C 2.415483 2.790290 2.412741 1.386619 0.000000 26 C 7.976910 9.013276 8.974467 7.878112 6.674772 27 C 8.648449 9.548042 9.309287 8.102730 7.029303 28 C 10.034862 10.933388 10.671123 9.444968 8.397387 29 C 10.789458 11.789066 11.654651 10.483147 9.352532 30 C 10.266458 11.368404 11.397126 10.317968 9.095768 31 C 8.908383 10.036122 10.125587 9.096233 7.840100 32 H 7.636158 8.050391 7.778254 7.045100 6.576565 33 H 8.968124 9.908852 9.951324 9.050504 8.016243 34 H 5.061184 5.945672 5.793760 4.687548 3.507997 35 H 6.794938 8.062328 8.387449 7.527380 6.153560 36 H 2.941153 4.260882 5.276623 5.282268 4.283297 37 H 1.085933 2.137070 3.392383 3.874555 3.402945 38 H 2.151566 1.085309 2.155611 3.407126 3.875526 39 H 3.874244 3.407450 2.155030 1.085331 2.151524 40 H 3.395964 3.875023 3.398660 2.147657 1.084778 41 H 8.202422 8.985861 8.615193 7.357819 6.387746 42 H 11.868652 12.856122 12.693049 11.502296 10.394687 43 H 10.993991 12.148786 12.261250 11.227988 9.972436 44 H 7.022091 8.176139 8.500656 7.740897 6.513971 45 H 5.322800 6.427535 6.748285 6.052296 4.867038 46 H 6.428924 7.406971 7.269859 6.099858 4.872786 47 H 6.816213 7.962828 8.093020 7.105665 5.795068 48 H 7.825793 8.918633 8.900843 7.774915 6.498013 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571892 5.487361 6.306239 7.116150 7.182174 33 H 2.989339 3.377034 3.751119 3.807221 3.456302 34 H 3.193787 3.607891 4.995347 5.875802 5.633263 35 H 2.757305 4.045224 5.007558 5.056789 4.096105 36 H 7.272292 8.299796 9.595344 10.015218 9.187443 37 H 8.270874 9.083625 10.455743 11.095076 10.447371 38 H 9.986994 10.564608 11.950294 12.776681 12.311852 39 H 8.111464 8.151186 9.439478 10.571100 10.547825 40 H 5.867504 6.110706 7.457611 8.460141 8.292042 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711106 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329325 3.690753 4.799109 5.505116 5.269623 47 H 4.014950 4.757338 5.694866 6.019859 5.451306 48 H 2.667977 3.212444 3.980580 4.301703 3.905976 31 32 33 34 35 31 C 0.000000 32 H 6.463159 0.000000 33 H 3.022497 4.157387 0.000000 34 H 4.431280 4.800511 4.800468 0.000000 35 H 2.815097 7.094884 4.787312 3.515902 0.000000 36 H 7.816783 8.576015 8.518001 5.223314 5.213520 37 H 9.066976 8.097583 9.156057 5.586711 6.807381 38 H 10.965719 8.791030 10.749821 6.965979 8.935953 39 H 9.403091 7.106383 9.317180 4.984005 8.067105 40 H 7.093311 6.252846 7.430839 2.742523 5.604631 41 H 3.370407 5.086169 3.914496 3.164243 4.529034 42 H 3.392303 7.889343 4.569407 6.930115 6.067430 43 H 2.136292 7.998624 4.032680 6.554411 4.565076 44 H 2.767163 5.160400 2.733495 3.624424 2.602144 45 H 4.082685 4.580725 3.813237 2.537429 3.037209 46 H 4.264763 7.234238 6.100317 2.667568 3.062574 47 H 4.444946 8.479177 6.765127 3.926310 2.525895 48 H 3.092710 7.761482 5.618093 3.760778 2.483256 36 37 38 39 40 36 H 0.000000 37 H 2.331064 0.000000 38 H 4.731305 2.467774 0.000000 39 H 6.296165 4.959791 4.299592 0.000000 40 H 4.746667 4.296720 4.960279 2.483310 0.000000 41 H 8.201745 8.749392 10.023396 7.304327 5.427651 42 H 11.083669 12.179645 13.847837 11.548858 9.483065 43 H 9.694075 11.090755 13.060967 11.510400 9.209565 44 H 5.999705 7.019156 8.976865 8.268094 6.087198 45 H 4.752490 5.403638 7.238189 6.643762 4.579835 46 H 5.825197 6.874963 8.440206 6.319160 3.973892 47 H 5.436813 7.019982 8.906557 7.510152 5.108265 48 H 6.734005 8.116901 9.917081 8.031137 5.642137 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905359 4.471913 0.000000 45 H 4.544723 7.154070 6.047155 1.775763 0.000000 46 H 3.528938 6.471864 6.104955 4.763976 4.384937 47 H 4.924634 6.946454 6.033007 4.946450 4.832037 48 H 3.565916 5.209365 4.607678 4.432780 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342948 0.0740197 0.0660842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0445151023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9901491783 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001440 -0.000009893 0.000004580 2 9 -0.000000692 -0.000001028 0.000000609 3 9 -0.000000617 0.000001477 0.000001873 4 8 -0.000002664 -0.000005944 0.000001405 5 7 -0.000002811 0.000000618 0.000000994 6 7 0.000000072 -0.000001762 0.000000511 7 7 -0.000002846 -0.000000073 0.000000830 8 7 0.000002082 -0.000001222 -0.000000529 9 7 -0.009857670 0.005782111 -0.008823443 10 6 -0.000000399 0.000000695 0.000001410 11 6 -0.000000447 0.000002411 0.000000185 12 6 0.000000555 -0.000000208 0.000000254 13 6 0.000002961 -0.000000614 -0.000000705 14 6 -0.000000268 -0.000002453 -0.000002917 15 6 -0.000003201 -0.000001399 -0.000000407 16 6 0.000008150 -0.000000863 0.000000137 17 6 -0.000006914 0.000004997 0.000001817 18 6 0.000011171 -0.000005245 0.000000671 19 6 0.009591228 -0.005625905 0.008587319 20 6 -0.000025755 0.000014474 -0.000023365 21 6 0.000019153 -0.000019842 0.000041511 22 6 -0.000128656 0.000059687 0.000057367 23 6 0.000314355 -0.000184399 0.000283009 24 6 0.000024322 0.000002648 -0.000151474 25 6 0.000042822 -0.000016120 0.000015082 26 6 0.000000711 0.000001306 -0.000000157 27 6 0.000000691 -0.000000314 0.000000462 28 6 0.000002738 0.000000330 -0.000000669 29 6 0.000000261 0.000000490 0.000000312 30 6 0.000000645 -0.000000123 -0.000000184 31 6 0.000000772 -0.000000310 -0.000000626 32 1 -0.000001269 0.000001190 0.000001265 33 1 -0.000000812 0.000000710 0.000000590 34 1 0.000003778 0.000005897 -0.000001789 35 1 0.000002143 0.000003251 0.000001442 36 1 -0.000001419 -0.000000206 0.000000114 37 1 0.000002422 -0.000003843 0.000003507 38 1 0.000001903 -0.000001350 -0.000005218 39 1 -0.000003580 0.000002165 0.000004364 40 1 0.000004411 -0.000002287 0.000001947 41 1 0.000001021 0.000001014 0.000000146 42 1 0.000000874 0.000000576 0.000000319 43 1 0.000000392 -0.000000208 -0.000000218 44 1 -0.000000653 -0.000000801 -0.000001438 45 1 -0.000001016 0.000001397 0.000000649 46 1 0.000001043 -0.000000251 -0.000000377 47 1 0.000000942 -0.000000826 -0.000001545 48 1 0.000001513 0.000000046 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857670 RMS 0.001679350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438008 RMS 0.000895806 Search for a local minimum. Step number 225 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313815 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64696 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86056 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14024 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00843 D4 -3.10444 -0.00000 0.00000 -0.00000 -0.00000 -3.10444 D5 1.19022 -0.00000 0.00000 -0.00001 -0.00001 1.19021 D6 -0.92785 -0.00000 0.00000 -0.00001 -0.00001 -0.92786 D7 -3.03134 -0.00000 0.00000 -0.00001 -0.00001 -3.03135 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04811 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10627 0.00000 0.00000 0.00000 0.00000 0.10628 D14 -1.58761 0.00000 0.00000 0.00000 0.00000 -1.58761 D15 2.55540 0.00000 0.00000 0.00000 0.00000 2.55540 D16 0.50314 0.00000 0.00000 0.00001 0.00001 0.50314 D17 1.42470 0.00000 0.00000 0.00000 0.00000 1.42470 D18 -0.71547 0.00000 0.00000 0.00000 0.00000 -0.71547 D19 -2.76773 0.00000 0.00000 0.00000 0.00000 -2.76773 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02026 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09738 0.00000 0.00000 0.00001 0.00001 3.09739 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08685 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33677 0.00000 0.00000 0.00002 0.00002 2.33679 D64 -0.80243 0.00000 0.00000 0.00001 0.00001 -0.80242 D65 -1.81470 0.00001 0.00000 0.00002 0.00002 -1.81468 D66 1.32928 0.00000 0.00000 0.00001 0.00001 1.32930 D67 0.27421 0.00001 0.00000 0.00002 0.00002 0.27423 D68 -2.86499 0.00000 0.00000 0.00001 0.00001 -2.86498 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84729 0.00001 0.00000 0.00002 0.00002 2.84731 D74 -0.29377 0.00001 0.00000 0.00002 0.00002 -0.29375 D75 -0.30907 0.00001 0.00000 0.00002 0.00002 -0.30905 D76 2.83306 0.00001 0.00000 0.00002 0.00002 2.83308 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12853 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13782 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11082 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01078 0.00000 0.00000 0.00000 0.00000 0.01078 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033036 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997801 7.961570 6.676962 2 9 0 -2.063504 10.764206 2.812932 3 9 0 2.428375 9.543402 0.019581 4 8 0 1.047468 8.399282 4.456499 5 7 0 1.088996 11.116229 5.117647 6 7 0 2.051835 10.814760 6.012649 7 7 0 2.795486 12.356446 4.528961 8 7 0 -0.522226 7.364880 6.469252 9 7 0 3.799267 4.342977 11.942349 10 6 0 3.048832 11.586544 5.618426 11 6 0 1.553575 12.025771 4.237704 12 6 0 -0.156023 10.396334 5.119372 13 6 0 -0.093559 9.161806 4.176111 14 6 0 -1.385857 8.298906 4.350466 15 6 0 -1.353887 7.072799 3.431107 16 6 0 -1.511381 7.857987 5.780233 17 6 0 -2.202723 7.295218 8.044577 18 6 0 -0.884858 7.047116 7.757619 19 6 0 3.019383 4.800419 11.244213 20 6 0 0.116505 6.480604 8.667601 21 6 0 -0.085800 6.464407 10.054876 22 6 0 0.860901 5.912476 10.902950 23 6 0 2.040218 5.370264 10.372308 24 6 0 2.257672 5.392288 8.988072 25 6 0 1.302299 5.943322 8.147757 26 6 0 0.035852 9.647305 2.741441 27 6 0 1.180541 9.352410 2.001735 28 6 0 1.317572 9.841273 0.709954 29 6 0 0.344367 10.629980 0.111202 30 6 0 -0.802761 10.931824 0.839191 31 6 0 -0.936569 10.439820 2.128217 32 1 0 3.994209 11.598796 6.142773 33 1 0 0.957639 12.408568 3.421120 34 1 0 0.911131 8.008097 5.338964 35 1 0 -2.250437 8.920769 4.100753 36 1 0 -2.741030 7.099598 8.961140 37 1 0 -0.982146 6.907376 10.478653 38 1 0 0.703247 5.904947 11.976711 39 1 0 3.173773 4.975046 8.582376 40 1 0 1.462575 5.957957 7.074987 41 1 0 1.963344 8.752462 2.449118 42 1 0 0.488754 10.996686 -0.899334 43 1 0 -1.595940 11.543615 0.422166 44 1 0 -0.966122 11.065341 4.823584 45 1 0 -0.324392 10.071507 6.147901 46 1 0 -0.460611 6.479313 3.636861 47 1 0 -2.237247 6.447675 3.587134 48 1 0 -1.328305 7.382638 2.383085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863990 0.000000 3 F 8.733058 5.428642 0.000000 4 O 4.635326 4.239378 4.785620 0.000000 5 N 5.393074 3.920955 5.500727 2.796541 0.000000 6 N 5.837878 5.213134 6.137997 3.043828 1.348692 7 N 7.582283 5.393494 5.327523 4.326657 2.190160 8 N 2.554927 5.224905 7.419586 2.754106 4.300638 9 N 9.328379 12.607558 13.079609 8.947846 9.989948 10 C 7.129004 5.889229 5.992201 3.938803 2.076760 11 C 6.571357 4.087149 4.971921 3.668166 1.348110 12 C 4.053377 3.015540 5.780526 2.424047 1.438167 13 C 4.016148 2.882122 4.876731 1.400715 2.470768 14 C 2.850393 2.983441 5.903702 2.437701 3.827632 15 C 3.745389 3.809486 5.661086 2.928736 5.016116 16 C 1.739050 4.189966 7.179653 2.931378 4.221033 17 C 1.716550 6.278802 9.534252 4.965581 5.831162 18 C 2.543339 6.297292 8.779874 4.057047 5.236719 19 C 8.188966 11.510386 12.199899 7.931792 9.008366 20 C 3.981810 7.574882 9.461170 4.720318 5.919200 21 C 4.704418 8.651320 10.793908 6.030743 6.884462 22 C 6.078432 9.876224 11.579651 6.911999 7.784651 23 C 6.764029 10.152798 11.168917 6.719918 7.844259 24 C 6.289868 9.255400 9.884065 5.571514 7.007817 25 C 4.972667 7.939138 8.960796 4.440953 5.998835 26 C 5.247197 2.379049 3.625395 2.349968 2.985499 27 C 6.422672 3.629744 2.350001 2.636670 3.581667 28 C 7.600060 4.087298 1.341352 4.023543 4.594074 29 C 7.835796 3.621492 2.352049 4.934772 5.084820 30 C 6.907980 2.348026 3.611055 4.787697 4.681660 31 C 5.575076 1.357956 4.070965 3.677104 3.673844 32 H 7.899555 6.962778 6.646049 4.665157 3.118336 33 H 6.783937 3.493011 4.684305 4.141793 2.136726 34 H 4.131846 4.777596 5.740647 0.974862 3.121073 35 H 2.848765 2.256477 6.239786 3.357779 4.123825 36 H 2.454873 7.189496 10.613501 6.027743 6.750916 37 H 4.430242 8.649147 11.312492 6.527744 7.123514 38 H 6.783420 10.735089 12.616948 7.930560 8.622820 39 H 7.116056 9.707210 9.733805 5.767965 7.352875 40 H 4.905898 7.327917 7.972888 3.604006 5.529784 41 H 6.566059 4.516081 2.597016 2.234535 3.670548 42 H 8.875148 4.510986 2.592019 5.978596 6.048027 43 H 7.342937 2.557705 4.511988 5.757628 5.425779 44 H 4.146821 2.310336 6.075965 3.361125 2.076673 45 H 3.446572 3.824442 6.738911 2.745755 2.037285 46 H 4.228076 4.648486 5.551540 2.575343 5.108326 47 H 3.523826 4.388851 6.639201 3.918407 5.933106 48 H 4.643248 3.487160 4.936365 3.313142 5.221194 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328504 6.299815 0.000000 9 N 8.949795 10.962735 7.600131 0.000000 10 C 1.321009 1.357891 5.594533 9.644916 0.000000 11 C 2.205730 1.317771 5.568902 11.109906 2.082092 12 C 2.418193 3.591940 3.338561 9.941853 3.454960 13 C 3.272284 4.321668 2.944689 9.934267 4.223061 14 C 4.572755 5.829161 2.471339 10.008575 5.664163 15 C 5.680280 6.807313 3.163431 10.317372 6.673994 16 C 4.636057 6.352237 1.302433 8.861713 5.892695 17 C 5.883635 7.934587 2.304468 7.741591 7.202812 18 C 5.085688 7.222060 1.375633 6.838520 6.376242 19 C 8.029800 10.111294 6.474543 1.142307 8.814864 20 C 5.438674 7.670123 2.454111 5.371793 6.630733 21 C 6.311469 8.576343 3.722636 4.812148 7.466209 22 C 7.026076 9.267961 4.866230 3.489652 8.056567 23 C 6.974904 9.139030 5.077249 2.571887 7.890426 24 C 6.188595 8.286882 4.238326 3.493611 7.095721 25 C 5.371349 7.513551 2.857813 4.816107 6.426028 26 C 4.015961 4.260312 4.406528 11.267470 4.595187 27 C 4.357184 4.244897 5.177682 11.435381 4.643524 28 C 5.441084 4.805740 6.533520 12.749775 5.489657 29 C 6.146273 5.339032 7.199768 13.836140 6.209562 30 C 5.909915 5.347087 6.670786 13.706629 6.172886 31 C 4.915277 4.833763 5.335871 12.486665 5.420328 32 H 2.098681 2.148339 6.199259 9.290855 1.081124 33 H 3.233189 2.146558 6.076174 12.072280 3.142764 34 H 3.103612 4.807809 1.935405 8.085736 4.177695 35 H 5.074652 6.119525 3.319230 10.910808 6.123066 36 H 6.742965 8.827892 3.347084 7.698185 8.051640 37 H 6.664673 8.908518 4.061543 5.619649 7.859083 38 H 7.841873 10.073146 5.827975 3.467892 8.843647 39 H 6.478001 8.429610 4.882316 3.475654 7.246551 40 H 5.006428 7.014239 2.507146 5.635557 6.026505 41 H 4.118211 4.243455 4.925943 10.627116 4.388031 42 H 7.088852 6.052796 8.276965 14.837120 7.027313 43 H 6.714983 6.067214 7.428454 14.617525 6.969711 44 H 3.253418 3.987913 4.074147 10.889257 4.125927 45 H 2.493425 4.192320 2.732807 9.132155 3.735547 46 H 5.545525 6.777809 2.968242 9.575575 6.505889 47 H 6.584130 7.818504 3.476947 10.520402 7.647008 48 H 6.031463 6.808025 4.164953 11.265481 6.877469 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304413 1.554897 0.000000 14 C 4.747894 2.550080 1.563659 0.000000 15 C 5.799644 3.915483 2.550962 1.532835 0.000000 16 C 5.398498 2.952446 2.506665 1.501465 2.481878 17 C 7.140041 4.728923 4.785159 3.914219 4.696179 18 C 6.566793 4.325368 4.233824 3.664242 4.351937 19 C 10.170815 8.883194 8.869620 8.897713 9.237631 20 C 7.241412 5.291232 5.235118 4.919448 5.471163 21 C 8.213149 6.310640 6.468068 6.131543 6.771448 22 C 9.070704 7.388429 7.531235 7.326528 7.879091 23 C 9.064545 7.594615 7.571106 7.521802 7.911943 24 C 8.189314 6.770025 6.549239 6.575038 6.837203 25 C 7.235181 5.579169 5.299154 5.214822 5.529723 26 C 3.193649 2.500483 1.520110 2.535428 3.005843 27 C 3.505078 3.549062 2.527364 3.634942 3.696357 28 C 4.156050 4.682152 3.803578 4.789650 4.712304 29 C 4.520889 5.038526 4.344053 5.137990 5.153579 30 C 4.277725 4.361763 3.843302 4.427337 4.681223 31 C 3.628497 3.091626 2.556923 3.118295 3.634351 32 H 3.125426 4.440460 5.149420 6.561002 7.512651 33 H 1.080964 2.858914 3.495210 4.821304 5.814953 34 H 4.215117 2.625016 1.921633 2.517509 3.105642 35 H 4.912261 2.757073 2.171613 1.093878 2.160375 36 H 8.063602 5.684181 5.844511 4.953095 5.701417 37 H 8.460337 6.448038 6.752339 6.297143 7.059282 38 H 9.903524 8.242208 8.490665 8.261658 8.866963 39 H 8.438835 7.243638 6.900695 7.053179 7.171879 40 H 6.699017 5.113069 4.592350 4.584388 4.738480 41 H 3.752534 3.784744 2.716784 3.877884 3.845724 42 H 5.346215 6.082843 5.428260 6.192946 6.127392 43 H 4.970941 5.045132 4.692788 5.099393 5.394489 44 H 2.759448 1.091477 2.191811 2.837812 4.246145 45 H 3.315835 1.091664 2.183757 2.738538 4.175294 46 H 5.931371 4.199245 2.760667 2.162459 1.092017 47 H 6.775598 4.719232 3.508389 2.175913 1.093365 48 H 5.770921 4.236021 2.811579 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227128 1.371374 0.000000 19 C 7.728624 6.613024 5.696234 0.000000 20 C 3.589442 2.535858 1.466878 4.229497 0.000000 21 C 4.716664 3.035278 2.501086 3.718272 1.402042 22 C 5.971178 4.412263 3.772027 2.451974 2.423567 23 C 6.315836 5.208294 4.266673 1.429582 2.799920 24 C 5.529528 4.940289 3.758719 2.453708 2.423165 25 C 4.145830 3.758117 2.480771 3.720570 1.401790 26 C 3.850953 6.218261 5.724572 10.231856 6.719663 27 C 4.874094 7.224572 6.535323 10.465436 7.335749 28 C 6.135481 8.524761 7.894783 11.801567 8.721285 29 C 6.577663 8.974783 8.533206 12.848479 9.512161 30 C 5.862125 8.191604 7.934882 12.667573 9.052206 31 C 4.509267 6.818722 6.572920 11.426013 7.716729 32 H 6.666079 7.780720 6.865189 8.555284 6.899799 33 H 5.689398 7.583573 7.137589 11.105651 7.960768 34 H 2.466945 4.186242 3.162113 7.043145 3.747598 35 H 2.120462 4.265962 4.329902 9.786588 5.693235 36 H 3.493617 1.080801 2.212824 6.609160 2.938507 37 H 4.822748 2.750447 2.726356 4.586674 2.160804 38 H 6.864057 5.083226 4.650523 2.668524 3.409670 39 H 6.173656 5.880403 4.631003 2.672023 3.408938 40 H 3.759111 4.020296 2.676321 4.598477 2.149764 41 H 4.895930 7.126628 6.261042 9.699874 6.873259 42 H 7.646475 10.046813 9.613987 13.865912 10.585831 43 H 6.503836 8.747468 8.633250 13.560553 9.826177 44 H 3.391106 5.110558 4.976072 9.816209 6.080161 45 H 2.538463 3.851400 3.471636 8.058387 4.408839 46 H 2.756611 4.809221 4.181272 8.532342 5.063736 47 H 2.706574 4.537434 4.425068 9.432733 5.599319 48 H 3.435125 5.729287 5.403224 10.202443 6.511243 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789153 2.426586 1.401384 0.000000 25 C 2.415668 2.790496 2.412788 1.386545 0.000000 26 C 7.976965 9.013316 8.974446 7.877948 6.674700 27 C 8.648541 9.548138 9.309297 8.102573 7.029245 28 C 10.034951 10.933488 10.671139 9.444813 8.397331 29 C 10.789518 11.789125 11.654648 10.482986 9.352466 30 C 10.266485 11.368416 11.397096 10.317800 9.095690 31 C 8.908402 10.036118 10.125546 9.096064 7.840018 32 H 7.636293 8.050536 7.778281 7.045000 6.576528 33 H 8.968195 9.908902 9.951317 9.050372 8.016189 34 H 5.061292 5.945762 5.793751 4.687390 3.507938 35 H 6.794920 8.062266 8.387384 7.527225 6.153484 36 H 2.941083 4.260726 5.276582 5.282296 4.283348 37 H 1.085929 2.136978 3.392448 3.874757 3.403110 38 H 2.151520 1.085299 2.155803 3.407494 3.875722 39 H 3.874439 3.407817 2.155226 1.085321 2.151481 40 H 3.396130 3.875227 3.398732 2.147570 1.084776 41 H 8.202545 8.985999 8.615225 7.357671 6.387702 42 H 11.868714 12.856188 12.693052 11.502137 10.394623 43 H 10.993997 12.148770 12.261208 11.227818 9.972353 44 H 7.022106 8.176106 8.500607 7.740758 6.513903 45 H 5.322833 6.427515 6.748236 6.052167 4.866976 46 H 6.428968 7.407007 7.269827 6.099685 4.872712 47 H 6.816207 7.962795 8.092966 7.105510 5.795001 48 H 7.825813 8.918637 8.900802 7.774740 6.497934 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571891 5.487365 6.306251 7.116165 7.182184 33 H 2.989353 3.377046 3.751130 3.807234 3.456319 34 H 3.193781 3.607888 4.995344 5.875796 5.633255 35 H 2.757300 4.045220 5.007548 5.056771 4.096084 36 H 7.272313 8.299831 9.595369 10.015222 9.187432 37 H 8.270911 9.083696 10.455808 11.095109 10.447373 38 H 9.987035 10.564703 11.950392 12.776738 12.311861 39 H 8.111293 8.151019 9.439315 10.570932 10.547651 40 H 5.867405 6.110625 7.457534 8.460052 8.291939 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711106 3.937655 4.861641 4.910546 3.989976 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329327 3.690759 4.799113 5.505115 5.269618 47 H 4.014947 4.757336 5.694858 6.019843 5.451288 48 H 2.667969 3.212435 3.980568 4.301688 3.905961 31 32 33 34 35 31 C 0.000000 32 H 6.463161 0.000000 33 H 3.022514 4.157389 0.000000 34 H 4.431271 4.800478 4.800461 0.000000 35 H 2.815078 7.094877 4.787316 3.515914 0.000000 36 H 7.816777 8.576096 8.518048 5.223391 5.213512 37 H 9.066974 8.097739 9.156126 5.586814 6.807343 38 H 10.965715 8.791199 10.749880 6.966071 8.935890 39 H 9.402916 7.106253 9.317030 4.983841 8.066953 40 H 7.093202 6.252780 7.430752 2.742433 5.604532 41 H 3.370408 5.086170 3.914504 3.164244 4.529037 42 H 3.392302 7.889361 4.569419 6.930110 6.067411 43 H 2.136292 7.998635 4.032696 6.554402 4.565051 44 H 2.767156 5.160399 2.733499 3.624421 2.602142 45 H 4.082679 4.580715 3.813238 2.537431 3.037213 46 H 4.264757 7.234233 6.100331 2.667586 3.062577 47 H 4.444932 8.479173 6.765138 3.926335 2.525900 48 H 3.092697 7.761469 5.618098 3.760784 2.483255 36 37 38 39 40 36 H 0.000000 37 H 2.330980 0.000000 38 H 4.731162 2.467709 0.000000 39 H 6.296196 4.959983 4.299968 0.000000 40 H 4.746705 4.296859 4.960472 2.483251 0.000000 41 H 8.201800 8.749496 10.023533 7.304167 5.427586 42 H 11.083670 12.179679 13.847900 11.548692 9.482979 43 H 9.694049 11.090734 13.060947 11.510225 9.209457 44 H 5.999732 7.019169 8.976841 8.267946 6.087097 45 H 4.752547 5.403682 7.238183 6.643624 4.579741 46 H 5.825205 6.874980 8.440235 6.318994 3.973810 47 H 5.436795 7.019945 8.906517 7.510007 5.108191 48 H 6.733997 8.116891 9.917078 8.030966 5.642045 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423717 5.905351 4.471901 0.000000 45 H 4.544734 7.154067 6.047146 1.775764 0.000000 46 H 3.528951 6.471863 6.104947 4.763980 4.384944 47 H 4.924640 6.946436 6.032984 4.946453 4.832048 48 H 3.565912 5.209349 4.607663 4.432777 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344413 0.0740739 0.0661368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9310099421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8766630743 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000536 0.000229 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002657 0.000005928 -0.000028511 2 9 0.000002169 0.000000863 -0.000004352 3 9 0.000007252 -0.000000189 -0.000003854 4 8 0.000001940 0.000004432 -0.000012770 5 7 0.000004275 0.000003076 0.000001979 6 7 -0.000001089 0.000003039 -0.000004370 7 7 0.000005671 0.000004018 0.000001139 8 7 -0.000005749 0.000011573 0.000003847 9 7 0.035485459 -0.020808586 0.031761551 10 6 -0.000003275 0.000001171 -0.000000917 11 6 -0.000004189 -0.000003179 0.000004395 12 6 -0.000005705 -0.000004063 0.000002106 13 6 -0.000001666 -0.000009969 0.000001653 14 6 0.000001307 -0.000005983 -0.000000302 15 6 -0.000001310 0.000004241 -0.000003563 16 6 -0.000023722 0.000007579 -0.000000394 17 6 0.000028434 -0.000007373 -0.000005314 18 6 -0.000042161 0.000007719 -0.000007206 19 6 -0.034529034 0.020251569 -0.030907080 20 6 0.000093200 -0.000048757 0.000083879 21 6 -0.000079138 0.000052450 -0.000152744 22 6 0.000461019 -0.000214006 -0.000206619 23 6 -0.001132798 0.000663727 -0.001017748 24 6 -0.000087314 -0.000008548 0.000546421 25 6 -0.000144684 0.000077392 -0.000052215 26 6 0.000003915 0.000001755 0.000003046 27 6 -0.000000597 0.000001682 -0.000001112 28 6 -0.000005958 0.000002349 0.000004212 29 6 0.000002172 -0.000000105 -0.000000479 30 6 -0.000000410 0.000000348 0.000000140 31 6 -0.000001857 -0.000000104 0.000001191 32 1 -0.000001033 0.000001218 0.000001181 33 1 -0.000000967 0.000000058 0.000000815 34 1 -0.000005313 -0.000004884 0.000014783 35 1 0.000002660 0.000001792 0.000001284 36 1 0.000003227 -0.000001605 -0.000003870 37 1 -0.000013683 0.000006694 -0.000014413 38 1 -0.000011201 0.000002309 0.000018189 39 1 0.000014695 -0.000004091 -0.000013663 40 1 -0.000014718 0.000006732 -0.000006582 41 1 -0.000000004 0.000000621 0.000001812 42 1 0.000000883 0.000000632 0.000000004 43 1 0.000000209 -0.000000155 -0.000000369 44 1 0.000000069 -0.000000402 -0.000001018 45 1 -0.000002213 -0.000001606 -0.000001577 46 1 0.000000890 -0.000000385 0.000000833 47 1 0.000001218 0.000000615 0.000000377 48 1 0.000001781 -0.000001590 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485459 RMS 0.006045024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971373 RMS 0.003224561 Search for a local minimum. Step number 226 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86056 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91486 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91558 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11206 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14024 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D3 0.00843 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10444 0.00000 0.00000 0.00000 0.00000 -3.10444 D5 1.19021 0.00000 0.00000 0.00000 0.00000 1.19021 D6 -0.92786 0.00000 0.00000 0.00000 0.00000 -0.92786 D7 -3.03135 -0.00000 0.00000 -0.00000 -0.00000 -3.03135 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10628 -0.00000 0.00000 -0.00000 -0.00000 0.10628 D14 -1.58761 0.00000 0.00000 0.00000 0.00000 -1.58761 D15 2.55540 0.00000 0.00000 0.00000 0.00000 2.55541 D16 0.50314 0.00000 0.00000 0.00000 0.00000 0.50314 D17 1.42470 0.00000 0.00000 0.00000 0.00000 1.42470 D18 -0.71547 0.00000 0.00000 0.00000 0.00000 -0.71547 D19 -2.76773 0.00000 0.00000 0.00000 0.00000 -2.76773 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09739 -0.00000 0.00000 -0.00000 -0.00000 3.09738 D56 -1.08685 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33679 0.00001 0.00000 0.00001 0.00001 2.33680 D64 -0.80242 0.00001 0.00000 0.00001 0.00001 -0.80242 D65 -1.81468 0.00000 0.00000 0.00000 0.00000 -1.81467 D66 1.32930 0.00000 0.00000 0.00000 0.00000 1.32930 D67 0.27423 0.00001 0.00000 0.00001 0.00001 0.27424 D68 -2.86498 0.00001 0.00000 0.00001 0.00001 -2.86498 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84731 -0.00000 0.00000 -0.00000 -0.00000 2.84731 D74 -0.29375 -0.00000 0.00000 -0.00000 -0.00000 -0.29375 D75 -0.30905 0.00000 0.00000 0.00000 0.00000 -0.30905 D76 2.83308 0.00000 0.00000 0.00000 0.00000 2.83308 D77 3.12853 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13192 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 0.00000 0.00000 0.00000 0.00000 -3.11082 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01950 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01078 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02884 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998356 7.962023 6.676345 2 9 0 -2.063576 10.764601 2.812339 3 9 0 2.428472 9.543456 0.019405 4 8 0 1.047086 8.399453 4.456200 5 7 0 1.088751 11.116405 5.117338 6 7 0 2.051498 10.814880 6.012417 7 7 0 2.795372 12.356510 4.528781 8 7 0 -0.522807 7.365187 6.468819 9 7 0 3.816760 4.332186 11.958861 10 6 0 3.048577 11.586597 5.618270 11 6 0 1.553460 12.025913 4.237429 12 6 0 -0.156320 10.396592 5.118963 13 6 0 -0.093862 9.162056 4.175712 14 6 0 -1.386229 8.299247 4.349964 15 6 0 -1.354268 7.073135 3.430612 16 6 0 -1.511890 7.858349 5.779724 17 6 0 -2.203394 7.295626 8.044023 18 6 0 -0.885530 7.047445 7.757169 19 6 0 3.018876 4.800256 11.244504 20 6 0 0.115763 6.480871 8.667242 21 6 0 -0.086576 6.464669 10.054437 22 6 0 0.860144 5.912641 10.902551 23 6 0 2.039311 5.370431 10.372096 24 6 0 2.256803 5.392444 8.988071 25 6 0 1.301522 5.943534 8.147565 26 6 0 0.035706 9.647544 2.741051 27 6 0 1.180441 9.352565 2.001449 28 6 0 1.317625 9.841411 0.709678 29 6 0 0.344532 10.630186 0.110834 30 6 0 -0.802640 10.932116 0.838717 31 6 0 -0.936602 10.440128 2.127734 32 1 0 3.993913 11.598789 6.142693 33 1 0 0.957613 12.408743 3.420796 34 1 0 0.910640 8.008281 5.338662 35 1 0 -2.250749 8.921164 4.100179 36 1 0 -2.741773 7.100041 8.960549 37 1 0 -0.982917 6.907681 10.478188 38 1 0 0.702430 5.905119 11.976313 39 1 0 3.172924 4.975143 8.582452 40 1 0 1.461910 5.958133 7.074809 41 1 0 1.963159 8.752562 2.448907 42 1 0 0.489038 10.996876 -0.899691 43 1 0 -1.595737 11.543962 0.421617 44 1 0 -0.966348 11.065654 4.823104 45 1 0 -0.324799 10.071779 6.147477 46 1 0 -0.461048 6.479591 3.636440 47 1 0 -2.237681 6.448072 3.586574 48 1 0 -1.328582 7.382965 2.382589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864031 0.000000 3 F 8.733055 5.428644 0.000000 4 O 4.635299 4.239390 4.785616 0.000000 5 N 5.393058 3.920963 5.500722 2.796546 0.000000 6 N 5.837861 5.213143 6.137982 3.043836 1.348691 7 N 7.582271 5.393489 5.327510 4.326669 2.190163 8 N 2.554922 5.224924 7.419559 2.754071 4.300611 9 N 9.355560 12.633811 13.100966 8.972384 10.013696 10 C 7.128988 5.889231 5.992182 3.938814 2.076760 11 C 6.571343 4.087143 4.971917 3.668172 1.348110 12 C 4.053361 3.015555 5.780526 2.424047 1.438170 13 C 4.016135 2.882137 4.876733 1.400714 2.470771 14 C 2.850390 2.983465 5.903706 2.437693 3.827632 15 C 3.745389 3.809502 5.661090 2.928729 5.016116 16 C 1.739039 4.189992 7.179647 2.931360 4.221021 17 C 1.716564 6.278841 9.534224 4.965534 5.831128 18 C 2.543358 6.297332 8.779845 4.057010 5.236691 19 C 8.189745 11.511131 12.200384 7.932417 9.008956 20 C 3.981862 7.574942 9.461138 4.720296 5.919180 21 C 4.704470 8.651355 10.793807 6.030658 6.884402 22 C 6.078553 9.876295 11.579523 6.911919 7.784608 23 C 6.764098 10.152866 11.168877 6.719919 7.844251 24 C 6.289953 9.255561 9.884197 5.571658 7.007899 25 C 4.972699 7.939220 8.960829 4.440997 5.998845 26 C 5.247195 2.379052 3.625400 2.349969 2.985497 27 C 6.422663 3.629743 2.350005 2.636666 3.581662 28 C 7.600060 4.087296 1.341356 4.023538 4.594068 29 C 7.835811 3.621490 2.352051 4.934770 5.084816 30 C 6.908005 2.348022 3.611057 4.787698 4.681658 31 C 5.575097 1.357954 4.070969 3.677108 3.673845 32 H 7.899538 6.962780 6.646026 4.665169 3.118336 33 H 6.783923 3.492994 4.684309 4.141795 2.136724 34 H 4.131802 4.777612 5.740651 0.974871 3.121081 35 H 2.848772 2.256507 6.239798 3.357775 4.123828 36 H 2.454880 7.189537 10.613472 6.027693 6.750879 37 H 4.430309 8.649213 11.312428 6.527682 7.123474 38 H 6.783534 10.735166 12.616830 7.930485 8.622777 39 H 7.116136 9.707367 9.733935 5.768106 7.352952 40 H 4.905948 7.328018 7.972924 3.604058 5.529802 41 H 6.566035 4.516081 2.597020 2.234525 3.670541 42 H 8.875166 4.510982 2.592020 5.978594 6.048023 43 H 7.342973 2.557700 4.511990 5.757631 5.425779 44 H 4.146817 2.310351 6.075970 3.361125 2.076675 45 H 3.446546 3.824460 6.738909 2.745753 2.037291 46 H 4.228068 4.648500 5.551535 2.575334 5.108324 47 H 3.523827 4.388870 6.639208 3.918397 5.933104 48 H 4.643253 3.487171 4.936377 3.313142 5.221200 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328479 6.299790 0.000000 9 N 8.972272 10.983583 7.627024 0.000000 10 C 1.321009 1.357890 5.594508 9.665386 0.000000 11 C 2.205726 1.317773 5.568873 11.132676 2.082089 12 C 2.418199 3.591946 3.338539 9.967276 3.454965 13 C 3.272289 4.321673 2.944669 9.959820 4.223067 14 C 4.572759 5.829163 2.471338 10.035137 5.664166 15 C 5.680283 6.807315 3.163436 10.343277 6.673997 16 C 4.636050 6.352229 1.302439 8.888761 5.892687 17 C 5.883594 7.934552 2.304447 7.768539 7.202771 18 C 5.085653 7.222029 1.375636 6.865740 6.376205 19 C 8.030333 10.111768 6.475303 1.168766 8.815316 20 C 5.438639 7.670090 2.454149 5.398980 6.630691 21 C 6.311389 8.576263 3.722618 4.838424 7.466118 22 C 7.026001 9.267874 4.866254 3.514997 8.056466 23 C 6.974882 9.138996 5.077310 2.599057 7.890387 24 C 6.188657 8.286949 4.238464 3.518978 7.095773 25 C 5.371344 7.513551 2.857877 4.842400 6.426017 26 C 4.015958 4.260308 4.406512 11.292361 4.595182 27 C 4.357174 4.244890 5.177656 11.458815 4.643514 28 C 5.441071 4.805726 6.533497 12.772680 5.489640 29 C 6.146261 5.339014 7.199755 13.859904 6.209544 30 C 5.909909 5.347071 6.670783 13.731553 6.172872 31 C 4.915276 4.833753 5.335870 12.512093 5.420321 32 H 2.098681 2.148337 6.199235 9.309282 1.081124 33 H 3.233185 2.146560 6.076145 12.095621 3.142761 34 H 3.103627 4.807829 1.935354 8.110872 4.177715 35 H 5.074657 6.119529 3.319233 10.937654 6.123070 36 H 6.742919 8.827853 3.347063 7.724329 8.051594 37 H 6.664607 8.908459 4.061533 5.644685 7.859008 38 H 7.841798 10.073062 5.827992 3.489051 8.843546 39 H 6.478056 8.429672 4.882436 3.496864 7.246597 40 H 5.006424 7.014243 2.507215 5.660653 6.026493 41 H 4.118199 4.243453 4.925904 10.649638 4.388023 42 H 7.088839 6.052775 8.276952 14.860491 7.027291 43 H 6.714978 6.067196 7.428459 14.642843 6.969697 44 H 3.253420 3.987915 4.074133 10.914978 4.125929 45 H 2.493437 4.192331 2.732784 9.157927 3.735559 46 H 5.545528 6.777810 2.968243 9.600713 6.505891 47 H 6.584131 7.818504 3.476957 10.546489 7.647009 48 H 6.031470 6.808031 4.164958 11.291005 6.877476 11 12 13 14 15 11 C 0.000000 12 C 2.520940 0.000000 13 C 3.304414 1.554896 0.000000 14 C 4.747891 2.550076 1.563655 0.000000 15 C 5.799641 3.915479 2.550959 1.532835 0.000000 16 C 5.398484 2.952432 2.506654 1.501465 2.481882 17 C 7.140008 4.728898 4.785135 3.914215 4.696177 18 C 6.566764 4.325352 4.233811 3.664254 4.351951 19 C 10.171364 8.883867 8.870302 8.898459 9.238359 20 C 7.241388 5.291236 5.235125 4.919487 5.471203 21 C 8.213083 6.310609 6.468026 6.131540 6.771435 22 C 9.070647 7.388431 7.531215 7.326560 7.879102 23 C 9.064526 7.594636 7.571131 7.521859 7.912003 24 C 8.189395 6.770130 6.549382 6.575197 6.837390 25 C 7.235190 5.579199 5.299208 5.214898 5.529816 26 C 3.193643 2.500482 1.520111 2.535430 3.005845 27 C 3.505073 3.549058 2.527362 3.634941 3.696357 28 C 4.156042 4.682150 3.803578 4.789653 4.712308 29 C 4.520879 5.038529 4.344057 5.137999 5.153587 30 C 4.277715 4.361768 3.843308 4.427351 4.681234 31 C 3.628489 3.091632 2.556930 3.118308 3.634361 32 H 3.125425 4.440466 5.149426 6.561005 7.512654 33 H 1.080963 2.858910 3.495206 4.821296 5.814946 34 H 4.215128 2.625015 1.921633 2.517497 3.105633 35 H 4.912261 2.757071 2.171612 1.093878 2.160373 36 H 8.063566 5.684153 5.844485 4.953089 5.701413 37 H 8.460294 6.448027 6.752320 6.297161 7.059292 38 H 9.903469 8.242211 8.490648 8.261692 8.866977 39 H 8.438913 7.243738 6.900833 7.053332 7.172064 40 H 6.699034 5.113112 4.592419 4.584484 4.738593 41 H 3.752531 3.784736 2.716777 3.877875 3.845717 42 H 5.346205 6.082847 5.428264 6.192956 6.127401 43 H 4.970929 5.045140 4.692796 5.099410 5.394502 44 H 2.759446 1.091477 2.191810 2.837811 4.246143 45 H 3.315838 1.091664 2.183755 2.738531 4.175288 46 H 5.931366 4.199241 2.760663 2.162458 1.092017 47 H 6.775593 4.719225 3.508384 2.175910 1.093365 48 H 5.770924 4.236023 2.811582 2.171051 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227146 1.371366 0.000000 19 C 7.729398 6.613778 5.696995 0.000000 20 C 3.589493 2.535886 1.466911 4.230226 0.000000 21 C 4.716676 3.035321 2.501079 3.718919 1.401968 22 C 5.971238 4.412380 3.772080 2.452439 2.423551 23 C 6.315904 5.208344 4.266722 1.430294 2.799936 24 C 5.529668 4.940313 3.758777 2.454166 2.423150 25 C 4.145899 3.758099 2.480771 3.721212 1.401719 26 C 3.850949 6.218247 5.724564 10.232507 6.719669 27 C 4.874084 7.224543 6.535298 10.466012 7.335731 28 C 6.135476 8.524741 7.894762 11.802121 8.721268 29 C 6.577667 8.974782 8.533202 12.849078 9.512164 30 C 5.862136 8.191618 7.934893 12.668232 9.052229 31 C 4.509277 6.818734 6.572933 11.426699 7.716758 32 H 6.666072 7.780674 6.865147 8.555654 6.899745 33 H 5.689382 7.583545 7.137564 11.106227 7.960752 34 H 2.466915 4.186175 3.162058 7.043795 3.747566 35 H 2.120463 4.265973 4.329922 9.787350 5.693283 36 H 3.493607 1.080799 2.212810 6.609882 2.938523 37 H 4.822773 2.750495 2.726345 4.587246 2.160738 38 H 6.864112 5.083329 4.650559 2.668744 3.409637 39 H 6.173787 5.880420 4.631045 2.672234 3.408905 40 H 3.759196 4.020288 2.676321 4.599041 2.149699 41 H 4.895910 7.126580 6.260999 9.700401 6.873219 42 H 7.646480 10.046813 9.613983 13.866494 10.585832 43 H 6.503852 8.747495 8.633272 13.561235 9.826212 44 H 3.391098 5.110549 4.976070 9.816903 6.080180 45 H 2.538444 3.851367 3.471617 8.059082 4.408847 46 H 2.756612 4.809207 4.181274 8.533034 5.063761 47 H 2.706577 4.537441 4.425090 9.433482 5.599371 48 H 3.435131 5.729290 5.403238 10.203153 6.511280 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788948 2.426211 1.401183 0.000000 25 C 2.415483 2.790290 2.412741 1.386619 0.000000 26 C 7.976920 9.013284 8.974462 7.878096 6.674756 27 C 8.648462 9.548051 9.309284 8.102715 7.029288 28 C 10.034874 10.933398 10.671121 9.444954 8.397373 29 C 10.789469 11.789074 11.654647 10.483132 9.352518 30 C 10.266467 11.368410 11.397121 10.317952 9.095753 31 C 8.908392 10.036128 10.125581 9.096217 7.840085 32 H 7.636186 8.050407 7.778224 7.045030 6.576504 33 H 8.968140 9.908860 9.951305 9.050464 8.016205 34 H 5.061197 5.945681 5.793756 4.687530 3.507977 35 H 6.794940 8.062329 8.387447 7.527376 6.153556 36 H 2.941149 4.260880 5.276626 5.282273 4.283303 37 H 1.085933 2.137069 3.392382 3.874555 3.402946 38 H 2.151566 1.085309 2.155611 3.407126 3.875526 39 H 3.874244 3.407449 2.155030 1.085331 2.151524 40 H 3.395964 3.875023 3.398660 2.147657 1.084778 41 H 8.202436 8.985872 8.615192 7.357804 6.387731 42 H 11.868663 12.856131 12.693046 11.502282 10.394674 43 H 10.993999 12.148791 12.261244 11.227973 9.972421 44 H 7.022101 8.176142 8.500639 7.740863 6.513938 45 H 5.322812 6.427539 6.748266 6.052257 4.866999 46 H 6.428930 7.406980 7.269876 6.099882 4.872808 47 H 6.816214 7.962834 8.093039 7.105695 5.795098 48 H 7.825798 8.918640 8.900856 7.774932 6.498028 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571887 5.487354 6.306231 7.116144 7.182169 33 H 2.989345 3.377043 3.751128 3.807228 3.456306 34 H 3.193787 3.607892 4.995348 5.875803 5.633263 35 H 2.757305 4.045224 5.007559 5.056789 4.096106 36 H 7.272298 8.299801 9.595348 10.015222 9.187448 37 H 8.270896 9.083648 10.455766 11.095098 10.447391 38 H 9.987008 10.564624 11.950311 12.776696 12.311864 39 H 8.111438 8.151160 9.439453 10.571075 10.547800 40 H 5.867475 6.110677 7.457584 8.460116 8.292017 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711105 3.937653 4.861643 4.910553 3.989985 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329326 3.690753 4.799109 5.505115 5.269622 47 H 4.014950 4.757337 5.694865 6.019857 5.451304 48 H 2.667976 3.212443 3.980578 4.301700 3.905973 31 32 33 34 35 31 C 0.000000 32 H 6.463155 0.000000 33 H 3.022499 4.157387 0.000000 34 H 4.431280 4.800500 4.800467 0.000000 35 H 2.815098 7.094882 4.787311 3.515903 0.000000 36 H 7.816789 8.576043 8.518018 5.223321 5.213520 37 H 9.066995 8.097645 9.156097 5.586734 6.807386 38 H 10.965731 8.791068 10.749843 6.965993 8.935955 39 H 9.403066 7.106275 9.317119 4.983977 8.067099 40 H 7.093285 6.252750 7.430780 2.742482 5.604624 41 H 3.370407 5.086161 3.914505 3.164243 4.529034 42 H 3.392303 7.889336 4.569413 6.930115 6.067430 43 H 2.136292 7.998619 4.032681 6.554411 4.565077 44 H 2.767163 5.160401 2.733492 3.624419 2.602143 45 H 4.082685 4.580727 3.813236 2.537423 3.037207 46 H 4.264762 7.234236 6.100322 2.667579 3.062574 47 H 4.444945 8.479175 6.765129 3.926320 2.525894 48 H 3.092708 7.761477 5.618096 3.760785 2.483256 36 37 38 39 40 36 H 0.000000 37 H 2.331052 0.000000 38 H 4.731301 2.467773 0.000000 39 H 6.296173 4.959791 4.299592 0.000000 40 H 4.746675 4.296720 4.960279 2.483310 0.000000 41 H 8.201750 8.749417 10.023415 7.304301 5.427619 42 H 11.083673 12.179667 13.847852 11.548834 9.483041 43 H 9.694080 11.090774 13.060977 11.510376 9.209542 44 H 5.999723 7.019187 8.976878 8.268047 6.087149 45 H 4.752511 5.403674 7.238203 6.643709 4.579777 46 H 5.825187 6.874963 8.440213 6.319189 3.973923 47 H 5.436799 7.019972 8.906558 7.510191 5.108307 48 H 6.733997 8.116902 9.917086 8.031157 5.642156 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423711 5.905359 4.471912 0.000000 45 H 4.544723 7.154070 6.047155 1.775763 0.000000 46 H 3.528939 6.471863 6.104954 4.763976 4.384938 47 H 4.924634 6.946452 6.033004 4.946449 4.832038 48 H 3.565916 5.209362 4.607676 4.432779 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342946 0.0740199 0.0660841 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0447291561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9903632365 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001422 -0.000009834 0.000004599 2 9 -0.000000690 -0.000001024 0.000000611 3 9 -0.000000616 0.000001478 0.000001874 4 8 -0.000002636 -0.000005889 0.000001430 5 7 -0.000002786 0.000000574 0.000000967 6 7 0.000000061 -0.000001744 0.000000529 7 7 -0.000002847 -0.000000071 0.000000832 8 7 0.000002082 -0.000001230 -0.000000533 9 7 -0.009857700 0.005782013 -0.008823457 10 6 -0.000000400 0.000000697 0.000001412 11 6 -0.000000450 0.000002418 0.000000190 12 6 0.000000560 -0.000000181 0.000000254 13 6 0.000002948 -0.000000579 -0.000000698 14 6 -0.000000264 -0.000002418 -0.000002887 15 6 -0.000003164 -0.000001397 -0.000000406 16 6 0.000008136 -0.000000892 0.000000127 17 6 -0.000006930 0.000004944 0.000001801 18 6 0.000011176 -0.000005218 0.000000681 19 6 0.009591256 -0.005625811 0.008587332 20 6 -0.000025759 0.000014459 -0.000023368 21 6 0.000019177 -0.000019791 0.000041517 22 6 -0.000128661 0.000059676 0.000057366 23 6 0.000314356 -0.000184393 0.000283010 24 6 0.000024324 0.000002654 -0.000151474 25 6 0.000042794 -0.000016179 0.000015076 26 6 0.000000674 0.000001245 -0.000000181 27 6 0.000000710 -0.000000277 0.000000476 28 6 0.000002737 0.000000329 -0.000000670 29 6 0.000000263 0.000000494 0.000000314 30 6 0.000000646 -0.000000122 -0.000000184 31 6 0.000000769 -0.000000315 -0.000000627 32 1 -0.000001268 0.000001189 0.000001264 33 1 -0.000000809 0.000000702 0.000000584 34 1 0.000003757 0.000005851 -0.000001812 35 1 0.000002122 0.000003216 0.000001429 36 1 -0.000001419 -0.000000216 0.000000112 37 1 0.000002426 -0.000003833 0.000003505 38 1 0.000001905 -0.000001347 -0.000005218 39 1 -0.000003580 0.000002163 0.000004364 40 1 0.000004414 -0.000002279 0.000001947 41 1 0.000001018 0.000001007 0.000000144 42 1 0.000000874 0.000000574 0.000000319 43 1 0.000000391 -0.000000210 -0.000000219 44 1 -0.000000647 -0.000000791 -0.000001432 45 1 -0.000001022 0.000001386 0.000000645 46 1 0.000001047 -0.000000246 -0.000000384 47 1 0.000000946 -0.000000831 -0.000001538 48 1 0.000001503 0.000000046 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857700 RMS 0.001679348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437998 RMS 0.000895805 Search for a local minimum. Step number 227 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313814 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64947 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86056 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85833 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91486 0.00000 0.00000 0.00001 0.00001 1.91487 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91558 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11206 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09775 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10444 -0.00000 0.00000 -0.00000 -0.00000 -3.10444 D5 1.19021 -0.00000 0.00000 -0.00001 -0.00001 1.19020 D6 -0.92786 -0.00000 0.00000 -0.00001 -0.00001 -0.92787 D7 -3.03135 -0.00000 0.00000 -0.00001 -0.00001 -3.03136 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10628 0.00000 0.00000 0.00000 0.00000 0.10628 D14 -1.58761 0.00000 0.00000 0.00000 0.00000 -1.58760 D15 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 D16 0.50314 0.00000 0.00000 0.00001 0.00001 0.50315 D17 1.42470 0.00000 0.00000 0.00000 0.00000 1.42471 D18 -0.71547 0.00000 0.00000 0.00000 0.00000 -0.71546 D19 -2.76773 0.00000 0.00000 0.00000 0.00000 -2.76773 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12780 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02026 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 0.00000 0.00000 0.00000 0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06773 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09738 0.00000 0.00000 0.00001 0.00001 3.09739 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08685 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33680 0.00000 0.00000 0.00002 0.00002 2.33681 D64 -0.80242 0.00000 0.00000 0.00001 0.00001 -0.80240 D65 -1.81467 0.00001 0.00000 0.00002 0.00002 -1.81465 D66 1.32930 0.00000 0.00000 0.00001 0.00001 1.32931 D67 0.27424 0.00001 0.00000 0.00002 0.00002 0.27425 D68 -2.86498 0.00000 0.00000 0.00001 0.00001 -2.86496 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01431 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14138 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84731 0.00001 0.00000 0.00002 0.00002 2.84733 D74 -0.29375 0.00001 0.00000 0.00002 0.00002 -0.29373 D75 -0.30905 0.00001 0.00000 0.00002 0.00002 -0.30903 D76 2.83308 0.00001 0.00000 0.00002 0.00002 2.83311 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03701 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 0.00000 0.00000 0.00000 0.00000 -3.13192 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11082 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01950 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02884 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033036 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997812 7.961546 6.676954 2 9 0 -2.063499 10.764218 2.812941 3 9 0 2.428364 9.543392 0.019573 4 8 0 1.047463 8.399271 4.456493 5 7 0 1.089010 11.116216 5.117647 6 7 0 2.051853 10.814736 6.012641 7 7 0 2.795505 12.356426 4.528957 8 7 0 -0.522229 7.364887 6.469254 9 7 0 3.799278 4.343014 11.942357 10 6 0 3.048852 11.586515 5.618416 11 6 0 1.553590 12.025761 4.237706 12 6 0 -0.156013 10.396329 5.119375 13 6 0 -0.093559 9.161802 4.176110 14 6 0 -1.385862 8.298911 4.350467 15 6 0 -1.353904 7.072806 3.431103 16 6 0 -1.511386 7.857987 5.780233 17 6 0 -2.202733 7.295196 8.044569 18 6 0 -0.884864 7.047111 7.757618 19 6 0 3.019391 4.800448 11.244220 20 6 0 0.116502 6.480607 8.667602 21 6 0 -0.085822 6.464376 10.054874 22 6 0 0.860883 5.912454 10.902950 23 6 0 2.040222 5.370283 10.372312 24 6 0 2.257694 5.392341 8.988081 25 6 0 1.302317 5.943366 8.147764 26 6 0 0.035850 9.647304 2.741441 27 6 0 1.180535 9.352404 2.001731 28 6 0 1.317565 9.841268 0.709951 29 6 0 0.344364 10.629984 0.111204 30 6 0 -0.802760 10.931833 0.839196 31 6 0 -0.936567 10.439827 2.128222 32 1 0 3.994233 11.598758 6.142757 33 1 0 0.957650 12.408567 3.421129 34 1 0 0.911130 8.008093 5.338962 35 1 0 -2.250439 8.920780 4.100760 36 1 0 -2.741043 7.099566 8.961129 37 1 0 -0.982185 6.907311 10.478648 38 1 0 0.703214 5.904898 11.976708 39 1 0 3.173811 4.975131 8.582388 40 1 0 1.462607 5.958025 7.074996 41 1 0 1.963336 8.752450 2.449110 42 1 0 0.488750 10.996690 -0.899332 43 1 0 -1.595937 11.543630 0.422176 44 1 0 -0.966109 11.065341 4.823590 45 1 0 -0.324381 10.071501 6.147903 46 1 0 -0.460632 6.479314 3.636853 47 1 0 -2.237268 6.447689 3.587131 48 1 0 -1.328323 7.382649 2.383083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864001 0.000000 3 F 8.733060 5.428642 0.000000 4 O 4.635332 4.239378 4.785620 0.000000 5 N 5.393097 3.920954 5.500727 2.796541 0.000000 6 N 5.837903 5.213132 6.137991 3.043824 1.348692 7 N 7.582307 5.393492 5.327522 4.326659 2.190160 8 N 2.554927 5.224901 7.419587 2.754104 4.300629 9 N 9.328380 12.607548 13.079607 8.947841 9.989920 10 C 7.129028 5.889227 5.992195 3.938800 2.076760 11 C 6.571380 4.087148 4.971924 3.668169 1.348110 12 C 4.053399 3.015540 5.780526 2.424048 1.438167 13 C 4.016157 2.882122 4.876731 1.400715 2.470768 14 C 2.850393 2.983441 5.903702 2.437701 3.827632 15 C 3.745375 3.809484 5.661085 2.928737 5.016116 16 C 1.739050 4.189968 7.179653 2.931379 4.221035 17 C 1.716550 6.278808 9.534254 4.965586 5.831179 18 C 2.543339 6.297293 8.779876 4.057049 5.236721 19 C 8.188967 11.510377 12.199898 7.931787 9.008340 20 C 3.981810 7.574879 9.461171 4.720318 5.919192 21 C 4.704418 8.651326 10.793921 6.030756 6.884480 22 C 6.078432 9.876227 11.579663 6.912009 7.784659 23 C 6.764030 10.152790 11.168917 6.719915 7.844238 24 C 6.289870 9.255384 9.884052 5.571496 7.007770 25 C 4.972669 7.939122 8.960784 4.440934 5.998790 26 C 5.247204 2.379049 3.625395 2.349968 2.985498 27 C 6.422677 3.629744 2.350001 2.636670 3.581667 28 C 7.600063 4.087298 1.341352 4.023542 4.594074 29 C 7.835801 3.621492 2.352049 4.934772 5.084820 30 C 6.907986 2.348026 3.611055 4.787697 4.681659 31 C 5.575085 1.357956 4.070965 3.677104 3.673843 32 H 7.899580 6.962776 6.646041 4.665153 3.118336 33 H 6.783957 3.493010 4.684315 4.141799 2.136726 34 H 4.131854 4.777596 5.740647 0.974862 3.121066 35 H 2.848767 2.256477 6.239786 3.357779 4.123824 36 H 2.454872 7.189503 10.613504 6.027749 6.750937 37 H 4.430242 8.649164 11.312516 6.527769 7.123558 38 H 6.783420 10.735097 12.616967 7.930576 8.622842 39 H 7.116058 9.707186 9.733781 5.767937 7.352806 40 H 4.905901 7.327893 7.972862 3.603967 5.529713 41 H 6.566062 4.516081 2.597016 2.234534 3.670548 42 H 8.875152 4.510986 2.592019 5.978596 6.048027 43 H 7.342944 2.557705 4.511988 5.757628 5.425778 44 H 4.146845 2.310336 6.075965 3.361125 2.076673 45 H 3.446598 3.824442 6.738911 2.745756 2.037285 46 H 4.228062 4.648486 5.551539 2.575344 5.108327 47 H 3.523804 4.388848 6.639199 3.918408 5.933106 48 H 4.643236 3.487158 4.936363 3.313142 5.221193 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328492 6.299807 0.000000 9 N 8.949761 10.962702 7.600131 0.000000 10 C 1.321009 1.357891 5.594523 9.644879 0.000000 11 C 2.205730 1.317771 5.568894 11.109877 2.082092 12 C 2.418193 3.591940 3.338552 9.941833 3.454960 13 C 3.272281 4.321668 2.944685 9.934259 4.223059 14 C 4.572753 5.829160 2.471340 10.008576 5.664161 15 C 5.680277 6.807313 3.163440 10.317388 6.673992 16 C 4.636059 6.352240 1.302432 8.861713 5.892697 17 C 5.883654 7.934605 2.304467 7.741593 7.202832 18 C 5.085690 7.222063 1.375633 6.838521 6.376245 19 C 8.029769 10.111264 6.474543 1.142307 8.814830 20 C 5.438665 7.670116 2.454111 5.371793 6.630725 21 C 6.311492 8.576366 3.722639 4.812148 7.466234 22 C 7.026087 9.267972 4.866232 3.489652 8.056580 23 C 6.974879 9.139006 5.077249 2.571887 7.890399 24 C 6.188536 8.286827 4.238325 3.493611 7.095659 25 C 5.371293 7.513501 2.857810 4.816107 6.425972 26 C 4.015957 4.260311 4.406526 11.267464 4.595183 27 C 4.357178 4.244896 5.177682 11.435377 4.643519 28 C 5.441079 4.805739 6.533520 12.749771 5.489651 29 C 6.146268 5.339030 7.199767 13.836135 6.209557 30 C 5.909912 5.347084 6.670784 13.706622 6.172882 31 C 4.915274 4.833761 5.335869 12.486657 5.420324 32 H 2.098681 2.148339 6.199249 9.290813 1.081124 33 H 3.233189 2.146558 6.076168 12.072254 3.142764 34 H 3.103600 4.807803 1.935405 8.085731 4.177685 35 H 5.074650 6.119523 3.319229 10.910806 6.123064 36 H 6.742990 8.827915 3.347084 7.698188 8.051666 37 H 6.664726 8.908570 4.061548 5.619648 7.859139 38 H 7.841902 10.073176 5.827978 3.467892 8.843679 39 H 6.477914 8.429527 4.882313 3.475655 7.246457 40 H 5.006340 7.014161 2.507141 5.635557 6.026416 41 H 4.118205 4.243455 4.925943 10.627114 4.388026 42 H 7.088848 6.052794 8.276964 14.837115 7.027308 43 H 6.714980 6.067211 7.428452 14.617517 6.969707 44 H 3.253419 3.987912 4.074138 10.889235 4.125928 45 H 2.493427 4.192321 2.732795 9.132132 3.735549 46 H 5.545523 6.777811 2.968253 9.575594 6.505888 47 H 6.584128 7.818504 3.476959 10.520425 7.647007 48 H 6.031459 6.808023 4.164961 11.265496 6.877465 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304415 1.554897 0.000000 14 C 4.747895 2.550080 1.563658 0.000000 15 C 5.799646 3.915483 2.550962 1.532835 0.000000 16 C 5.398501 2.952448 2.506666 1.501466 2.481878 17 C 7.140057 4.728938 4.785166 3.914219 4.696173 18 C 6.566795 4.325368 4.233826 3.664243 4.351940 19 C 10.170789 8.883175 8.869613 8.897714 9.237646 20 C 7.241405 5.291225 5.235116 4.919449 5.471171 21 C 8.213167 6.310652 6.468078 6.131548 6.771452 22 C 9.070713 7.388433 7.531241 7.326531 7.879098 23 C 9.064524 7.594599 7.571101 7.521804 7.911957 24 C 8.189267 6.769990 6.549221 6.575037 6.837222 25 C 7.235138 5.579134 5.299135 5.214821 5.529740 26 C 3.193650 2.500483 1.520110 2.535428 3.005843 27 C 3.505081 3.549062 2.527364 3.634942 3.696357 28 C 4.156053 4.682152 3.803578 4.789650 4.712303 29 C 4.520890 5.038527 4.344053 5.137990 5.153577 30 C 4.277725 4.361763 3.843302 4.427337 4.681221 31 C 3.628497 3.091626 2.556923 3.118295 3.634350 32 H 3.125426 4.440460 5.149417 6.560999 7.512648 33 H 1.080964 2.858914 3.495213 4.821306 5.814957 34 H 4.215113 2.625010 1.921632 2.517512 3.105650 35 H 4.912260 2.757071 2.171612 1.093878 2.160375 36 H 8.063622 5.684198 5.844519 4.953095 5.701408 37 H 8.460381 6.448071 6.752361 6.297151 7.059281 38 H 9.903548 8.242223 8.490677 8.261663 8.866967 39 H 8.438765 7.243588 6.900667 7.053175 7.171902 40 H 6.698948 5.113015 4.592317 4.584384 4.738504 41 H 3.752537 3.784744 2.716784 3.877883 3.845724 42 H 5.346216 6.082843 5.428260 6.192946 6.127390 43 H 4.970940 5.045132 4.692788 5.099393 5.394487 44 H 2.759447 1.091477 2.191810 2.837812 4.246144 45 H 3.315835 1.091664 2.183757 2.738538 4.175295 46 H 5.931374 4.199246 2.760668 2.162459 1.092017 47 H 6.775599 4.719232 3.508389 2.175913 1.093365 48 H 5.770922 4.236020 2.811579 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227128 1.371374 0.000000 19 C 7.728624 6.613025 5.696235 0.000000 20 C 3.589443 2.535858 1.466879 4.229498 0.000000 21 C 4.716666 3.035276 2.501087 3.718272 1.402042 22 C 5.971180 4.412262 3.772027 2.451974 2.423567 23 C 6.315836 5.208296 4.266674 1.429582 2.799920 24 C 5.529526 4.940291 3.758720 2.453708 2.423166 25 C 4.145829 3.758120 2.480771 3.720570 1.401790 26 C 3.850954 6.218266 5.724574 10.231851 6.719662 27 C 4.874094 7.224576 6.535325 10.465433 7.335750 28 C 6.135481 8.524765 7.894784 11.801563 8.721285 29 C 6.577664 8.974787 8.533207 12.848475 9.512161 30 C 5.862126 8.191609 7.934883 12.667566 9.052204 31 C 4.509268 6.818727 6.572921 11.426006 7.716727 32 H 6.666081 7.780741 6.865192 8.555247 6.899791 33 H 5.689401 7.583586 7.137591 11.105629 7.960761 34 H 2.466948 4.186249 3.162116 7.043140 3.747599 35 H 2.120462 4.265962 4.329901 9.786586 5.693234 36 H 3.493617 1.080801 2.212825 6.609164 2.938509 37 H 4.822753 2.750442 2.726357 4.586674 2.160804 38 H 6.864060 5.083225 4.650523 2.668524 3.409670 39 H 6.173654 5.880406 4.631003 2.672023 3.408938 40 H 3.759109 4.020300 2.676322 4.598477 2.149764 41 H 4.895930 7.126632 6.261044 9.699872 6.873260 42 H 7.646475 10.046816 9.613988 13.865908 10.585831 43 H 6.503836 8.747473 8.633251 13.560545 9.826175 44 H 3.391108 5.110572 4.976072 9.816189 6.080153 45 H 2.538465 3.851418 3.471636 8.058365 4.408830 46 H 2.756610 4.809214 4.181276 8.532360 5.063746 47 H 2.706573 4.537424 4.425072 9.432755 5.599331 48 H 3.435125 5.729282 5.403227 10.202456 6.511251 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789153 2.426586 1.401384 0.000000 25 C 2.415668 2.790496 2.412788 1.386545 0.000000 26 C 7.976975 9.013324 8.974442 7.877932 6.674685 27 C 8.648553 9.548147 9.309295 8.102558 7.029230 28 C 10.034963 10.933498 10.671137 9.444800 8.397317 29 C 10.789529 11.789133 11.654644 10.482971 9.352452 30 C 10.266494 11.368422 11.397091 10.317785 9.095675 31 C 8.908411 10.036124 10.125541 9.096048 7.840003 32 H 7.636320 8.050551 7.778251 7.044931 6.576467 33 H 8.968211 9.908910 9.951299 9.050331 8.016152 34 H 5.061305 5.945771 5.793748 4.687373 3.507919 35 H 6.794922 8.062267 8.387382 7.527221 6.153480 36 H 2.941079 4.260724 5.276585 5.282302 4.283354 37 H 1.085929 2.136977 3.392448 3.874757 3.403110 38 H 2.151520 1.085299 2.155803 3.407494 3.875722 39 H 3.874439 3.407817 2.155226 1.085321 2.151481 40 H 3.396130 3.875226 3.398732 2.147570 1.084776 41 H 8.202559 8.986010 8.615224 7.357657 6.387687 42 H 11.868725 12.856197 12.693049 11.502123 10.394610 43 H 10.994005 12.148775 12.261202 11.227803 9.972338 44 H 7.022116 8.176109 8.500590 7.740725 6.513870 45 H 5.322846 6.427518 6.748217 6.052129 4.866938 46 H 6.428973 7.407016 7.269844 6.099708 4.872734 47 H 6.816208 7.962802 8.092985 7.105540 5.795030 48 H 7.825817 8.918645 8.900815 7.774756 6.497949 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571886 5.487358 6.306243 7.116158 7.182179 33 H 2.989358 3.377054 3.751139 3.807241 3.456322 34 H 3.193781 3.607888 4.995344 5.875797 5.633255 35 H 2.757300 4.045220 5.007548 5.056771 4.096084 36 H 7.272319 8.299836 9.595373 10.015227 9.187438 37 H 8.270933 9.083719 10.455831 11.095131 10.447392 38 H 9.987048 10.564719 11.950408 12.776752 12.311873 39 H 8.111267 8.150994 9.439290 10.570908 10.547627 40 H 5.867376 6.110596 7.457507 8.460027 8.291915 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711106 3.937655 4.861641 4.910546 3.989975 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329328 3.690759 4.799113 5.505114 5.269618 47 H 4.014946 4.757336 5.694856 6.019841 5.451285 48 H 2.667968 3.212434 3.980566 4.301685 3.905958 31 32 33 34 35 31 C 0.000000 32 H 6.463157 0.000000 33 H 3.022516 4.157389 0.000000 34 H 4.431271 4.800467 4.800460 0.000000 35 H 2.815079 7.094875 4.787316 3.515915 0.000000 36 H 7.816783 8.576124 8.518065 5.223398 5.213512 37 H 9.066993 8.097800 9.156165 5.586836 6.807348 38 H 10.965726 8.791236 10.749901 6.966085 8.935893 39 H 9.402891 7.106147 9.316970 4.983814 8.066947 40 H 7.093176 6.252685 7.430694 2.742393 5.604526 41 H 3.370408 5.086162 3.914513 3.164244 4.529038 42 H 3.392302 7.889354 4.569425 6.930110 6.067411 43 H 2.136292 7.998630 4.032697 6.554402 4.565051 44 H 2.767156 5.160399 2.733496 3.624417 2.602140 45 H 4.082679 4.580717 3.813237 2.537425 3.037212 46 H 4.264757 7.234230 6.100336 2.667596 3.062577 47 H 4.444930 8.479171 6.765140 3.926344 2.525899 48 H 3.092695 7.761464 5.618101 3.760791 2.483256 36 37 38 39 40 36 H 0.000000 37 H 2.330967 0.000000 38 H 4.731158 2.467708 0.000000 39 H 6.296203 4.959982 4.299968 0.000000 40 H 4.746713 4.296859 4.960472 2.483250 0.000000 41 H 8.201804 8.749520 10.023551 7.304141 5.427555 42 H 11.083674 12.179701 13.847915 11.548668 9.482955 43 H 9.694055 11.090752 13.060957 11.510201 9.209434 44 H 5.999750 7.019199 8.976854 8.267899 6.087049 45 H 4.752567 5.403717 7.238197 6.643572 4.579684 46 H 5.825195 6.874980 8.440241 6.319023 3.973841 47 H 5.436781 7.019935 8.906518 7.510046 5.108233 48 H 6.733989 8.116892 9.917083 8.030986 5.642064 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423716 5.905351 4.471901 0.000000 45 H 4.544734 7.154067 6.047146 1.775764 0.000000 46 H 3.528952 6.471862 6.104946 4.763980 4.384945 47 H 4.924641 6.946434 6.032981 4.946452 4.832049 48 H 3.565912 5.209347 4.607660 4.432776 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344411 0.0740741 0.0661368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9312218696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8768750061 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000229 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002639 0.000005986 -0.000028493 2 9 0.000002171 0.000000867 -0.000004351 3 9 0.000007253 -0.000000188 -0.000003853 4 8 0.000001967 0.000004487 -0.000012746 5 7 0.000004299 0.000003033 0.000001954 6 7 -0.000001100 0.000003057 -0.000004353 7 7 0.000005670 0.000004020 0.000001141 8 7 -0.000005748 0.000011564 0.000003844 9 7 0.035485599 -0.020808257 0.031761627 10 6 -0.000003276 0.000001173 -0.000000915 11 6 -0.000004192 -0.000003172 0.000004401 12 6 -0.000005700 -0.000004036 0.000002105 13 6 -0.000001680 -0.000009935 0.000001659 14 6 0.000001312 -0.000005949 -0.000000273 15 6 -0.000001273 0.000004243 -0.000003563 16 6 -0.000023736 0.000007551 -0.000000403 17 6 0.000028418 -0.000007424 -0.000005330 18 6 -0.000042157 0.000007745 -0.000007197 19 6 -0.034529170 0.020251247 -0.030907154 20 6 0.000093197 -0.000048772 0.000083877 21 6 -0.000079114 0.000052502 -0.000152738 22 6 0.000461026 -0.000213997 -0.000206618 23 6 -0.001132804 0.000663719 -0.001017751 24 6 -0.000087320 -0.000008559 0.000546420 25 6 -0.000144714 0.000077330 -0.000052221 26 6 0.000003879 0.000001696 0.000003022 27 6 -0.000000579 0.000001717 -0.000001097 28 6 -0.000005958 0.000002347 0.000004212 29 6 0.000002173 -0.000000102 -0.000000478 30 6 -0.000000409 0.000000349 0.000000141 31 6 -0.000001859 -0.000000108 0.000001190 32 1 -0.000001033 0.000001217 0.000001180 33 1 -0.000000964 0.000000050 0.000000809 34 1 -0.000005334 -0.000004929 0.000014760 35 1 0.000002639 0.000001757 0.000001270 36 1 0.000003227 -0.000001614 -0.000003872 37 1 -0.000013679 0.000006704 -0.000014415 38 1 -0.000011199 0.000002311 0.000018189 39 1 0.000014695 -0.000004092 -0.000013663 40 1 -0.000014715 0.000006740 -0.000006582 41 1 -0.000000008 0.000000614 0.000001809 42 1 0.000000882 0.000000631 0.000000003 43 1 0.000000208 -0.000000157 -0.000000370 44 1 0.000000074 -0.000000393 -0.000001012 45 1 -0.000002219 -0.000001617 -0.000001581 46 1 0.000000895 -0.000000380 0.000000826 47 1 0.000001222 0.000000610 0.000000384 48 1 0.000001772 -0.000001590 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485599 RMS 0.006045025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971383 RMS 0.003224561 Search for a local minimum. Step number 228 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59957 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64947 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86056 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85833 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93058 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91487 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14718 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09499 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09775 0.00003 0.00000 0.00003 0.00003 2.09778 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10444 0.00000 0.00000 0.00000 0.00000 -3.10444 D5 1.19020 0.00000 0.00000 0.00000 0.00000 1.19020 D6 -0.92787 0.00000 0.00000 0.00000 0.00000 -0.92787 D7 -3.03136 -0.00000 0.00000 -0.00000 -0.00000 -3.03136 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10628 -0.00000 0.00000 -0.00000 -0.00000 0.10628 D14 -1.58760 0.00000 0.00000 0.00000 0.00000 -1.58760 D15 2.55541 0.00000 0.00000 0.00000 0.00000 2.55541 D16 0.50315 0.00000 0.00000 0.00000 0.00000 0.50315 D17 1.42471 0.00000 0.00000 0.00000 0.00000 1.42471 D18 -0.71546 0.00000 0.00000 0.00000 0.00000 -0.71546 D19 -2.76773 0.00000 0.00000 0.00000 0.00000 -2.76773 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12780 0.00000 0.00000 0.00000 0.00000 3.12780 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02026 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06773 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09739 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08685 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33681 0.00001 0.00000 0.00001 0.00001 2.33682 D64 -0.80240 0.00001 0.00000 0.00001 0.00001 -0.80240 D65 -1.81465 0.00000 0.00000 0.00000 0.00000 -1.81465 D66 1.32931 0.00000 0.00000 0.00000 0.00000 1.32932 D67 0.27425 0.00001 0.00000 0.00001 0.00001 0.27426 D68 -2.86496 0.00001 0.00000 0.00001 0.00001 -2.86496 D69 -0.01431 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09580 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84733 -0.00000 0.00000 -0.00000 -0.00000 2.84733 D74 -0.29373 -0.00000 0.00000 -0.00000 -0.00000 -0.29373 D75 -0.30903 0.00000 0.00000 0.00000 0.00000 -0.30902 D76 2.83311 0.00000 0.00000 0.00000 0.00000 2.83311 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03701 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13192 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13168 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998367 7.961999 6.676337 2 9 0 -2.063571 10.764614 2.812348 3 9 0 2.428461 9.543446 0.019397 4 8 0 1.047081 8.399442 4.456194 5 7 0 1.088764 11.116393 5.117338 6 7 0 2.051516 10.814856 6.012408 7 7 0 2.795390 12.356490 4.528777 8 7 0 -0.522810 7.365194 6.468822 9 7 0 3.816770 4.332222 11.958870 10 6 0 3.048598 11.586568 5.618260 11 6 0 1.553474 12.025902 4.237431 12 6 0 -0.156310 10.396587 5.118965 13 6 0 -0.093862 9.162053 4.175711 14 6 0 -1.386234 8.299252 4.349965 15 6 0 -1.354285 7.073142 3.430608 16 6 0 -1.511895 7.858349 5.779724 17 6 0 -2.203404 7.295604 8.044015 18 6 0 -0.885536 7.047440 7.757168 19 6 0 3.018884 4.800285 11.244511 20 6 0 0.115760 6.480874 8.667243 21 6 0 -0.086597 6.464638 10.054435 22 6 0 0.860126 5.912618 10.902551 23 6 0 2.039315 5.370450 10.372101 24 6 0 2.256825 5.392497 8.988079 25 6 0 1.301539 5.943578 8.147572 26 6 0 0.035705 9.647544 2.741052 27 6 0 1.180435 9.352559 2.001446 28 6 0 1.317618 9.841407 0.709675 29 6 0 0.344529 10.630189 0.110835 30 6 0 -0.802640 10.932125 0.838722 31 6 0 -0.936600 10.440135 2.127739 32 1 0 3.993937 11.598752 6.142677 33 1 0 0.957624 12.408741 3.420804 34 1 0 0.910638 8.008276 5.338660 35 1 0 -2.250751 8.921175 4.100185 36 1 0 -2.741786 7.100010 8.960538 37 1 0 -0.982956 6.907616 10.478183 38 1 0 0.702397 5.905071 11.976311 39 1 0 3.172961 4.975228 8.582464 40 1 0 1.461942 5.958201 7.074818 41 1 0 1.963151 8.752550 2.448899 42 1 0 0.489034 10.996880 -0.899689 43 1 0 -1.595734 11.543977 0.421626 44 1 0 -0.966335 11.065655 4.823110 45 1 0 -0.324788 10.071773 6.147479 46 1 0 -0.461069 6.479592 3.636433 47 1 0 -2.237703 6.448086 3.586571 48 1 0 -1.328600 7.382976 2.382586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864042 0.000000 3 F 8.733058 5.428644 0.000000 4 O 4.635305 4.239390 4.785616 0.000000 5 N 5.393082 3.920962 5.500722 2.796546 0.000000 6 N 5.837886 5.213142 6.137976 3.043832 1.348691 7 N 7.582294 5.393487 5.327510 4.326671 2.190163 8 N 2.554922 5.224921 7.419559 2.754069 4.300601 9 N 9.355561 12.633801 13.100964 8.972380 10.013668 10 C 7.129012 5.889229 5.992176 3.938812 2.076760 11 C 6.571365 4.087142 4.971921 3.668175 1.348110 12 C 4.053383 3.015555 5.780526 2.424047 1.438170 13 C 4.016144 2.882137 4.876733 1.400714 2.470771 14 C 2.850390 2.983465 5.903706 2.437693 3.827631 15 C 3.745375 3.809501 5.661089 2.928729 5.016116 16 C 1.739039 4.189994 7.179647 2.931361 4.221023 17 C 1.716564 6.278848 9.534226 4.965539 5.831144 18 C 2.543358 6.297332 8.779847 4.057012 5.236692 19 C 8.189747 11.511122 12.200383 7.932413 9.008930 20 C 3.981862 7.574939 9.461140 4.720296 5.919172 21 C 4.704470 8.651361 10.793821 6.030672 6.884420 22 C 6.078554 9.876297 11.579535 6.911929 7.784616 23 C 6.764099 10.152859 11.168876 6.719916 7.844230 24 C 6.289955 9.255545 9.884184 5.571641 7.007852 25 C 4.972701 7.939205 8.960816 4.440978 5.998801 26 C 5.247202 2.379052 3.625400 2.349969 2.985496 27 C 6.422668 3.629743 2.350005 2.636666 3.581661 28 C 7.600064 4.087296 1.341356 4.023538 4.594067 29 C 7.835816 3.621490 2.352051 4.934770 5.084816 30 C 6.908011 2.348022 3.611057 4.787698 4.681657 31 C 5.575105 1.357954 4.070969 3.677108 3.673844 32 H 7.899563 6.962778 6.646017 4.665165 3.118336 33 H 6.783943 3.492992 4.684319 4.141801 2.136724 34 H 4.131809 4.777611 5.740652 0.974871 3.121074 35 H 2.848774 2.256508 6.239798 3.357774 4.123826 36 H 2.454879 7.189544 10.613475 6.027699 6.750900 37 H 4.430309 8.649231 11.312452 6.527706 7.123517 38 H 6.783534 10.735174 12.616848 7.930501 8.622799 39 H 7.116138 9.707343 9.733911 5.768077 7.352883 40 H 4.905951 7.327994 7.972898 3.604019 5.529731 41 H 6.566039 4.516081 2.597020 2.234525 3.670541 42 H 8.875171 4.510982 2.592020 5.978594 6.048022 43 H 7.342980 2.557700 4.511990 5.757631 5.425778 44 H 4.146841 2.310350 6.075970 3.361125 2.076674 45 H 3.446573 3.824460 6.738909 2.745754 2.037291 46 H 4.228054 4.648499 5.551534 2.575335 5.108325 47 H 3.523805 4.388867 6.639207 3.918398 5.933104 48 H 4.643241 3.487170 4.936375 3.313142 5.221199 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328467 6.299782 0.000000 9 N 8.972238 10.983549 7.627024 0.000000 10 C 1.321009 1.357890 5.594498 9.665349 0.000000 11 C 2.205725 1.317773 5.568866 11.132648 2.082089 12 C 2.418199 3.591946 3.338529 9.967255 3.454965 13 C 3.272286 4.321673 2.944665 9.959813 4.223064 14 C 4.572757 5.829162 2.471339 10.035138 5.664164 15 C 5.680281 6.807315 3.163445 10.343292 6.673995 16 C 4.636051 6.352232 1.302439 8.888761 5.892689 17 C 5.883613 7.934570 2.304447 7.768540 7.202790 18 C 5.085655 7.222031 1.375636 6.865740 6.376208 19 C 8.030302 10.111738 6.475303 1.168766 8.815283 20 C 5.438630 7.670083 2.454149 5.398980 6.630683 21 C 6.311411 8.576285 3.722621 4.838424 7.466142 22 C 7.026011 9.267886 4.866256 3.514997 8.056479 23 C 6.974856 9.138973 5.077310 2.599057 7.890360 24 C 6.188598 8.286895 4.238462 3.518978 7.095711 25 C 5.371288 7.513501 2.857874 4.842401 6.425961 26 C 4.015954 4.260307 4.406510 11.292354 4.595178 27 C 4.357168 4.244890 5.177655 11.458811 4.643509 28 C 5.441065 4.805725 6.533497 12.772677 5.489634 29 C 6.146257 5.339012 7.199755 13.859898 6.209539 30 C 5.909906 5.347068 6.670781 13.731546 6.172868 31 C 4.915273 4.833751 5.335868 12.512085 5.420318 32 H 2.098681 2.148337 6.199224 9.309239 1.081124 33 H 3.233185 2.146560 6.076139 12.095596 3.142761 34 H 3.103615 4.807823 1.935354 8.110867 4.177705 35 H 5.074655 6.119528 3.319232 10.937652 6.123068 36 H 6.742944 8.827877 3.347063 7.724332 8.051620 37 H 6.664660 8.908510 4.061538 5.644684 7.859063 38 H 7.841826 10.073092 5.827995 3.489051 8.843579 39 H 6.477969 8.429589 4.882433 3.496864 7.246503 40 H 5.006336 7.014164 2.507210 5.660652 6.026405 41 H 4.118193 4.243454 4.925904 10.649636 4.388018 42 H 7.088835 6.052773 8.276952 14.860486 7.027287 43 H 6.714975 6.067193 7.428457 14.642834 6.969693 44 H 3.253421 3.987914 4.074124 10.914956 4.125930 45 H 2.493439 4.192331 2.732772 9.157904 3.735560 46 H 5.545526 6.777812 2.968254 9.600732 6.505890 47 H 6.584129 7.818504 3.476969 10.546512 7.647008 48 H 6.031466 6.808030 4.164965 11.291020 6.877472 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304415 1.554896 0.000000 14 C 4.747892 2.550076 1.563655 0.000000 15 C 5.799643 3.915479 2.550959 1.532835 0.000000 16 C 5.398487 2.952434 2.506655 1.501465 2.481882 17 C 7.140024 4.728912 4.785141 3.914215 4.696171 18 C 6.566766 4.325352 4.233812 3.664255 4.351954 19 C 10.171339 8.883848 8.870295 8.898460 9.238374 20 C 7.241381 5.291229 5.235123 4.919489 5.471211 21 C 8.213102 6.310622 6.468037 6.131545 6.771439 22 C 9.070656 7.388436 7.531221 7.326564 7.879109 23 C 9.064506 7.594620 7.571125 7.521860 7.912016 24 C 8.189349 6.770095 6.549364 6.575196 6.837409 25 C 7.235147 5.579164 5.299189 5.214896 5.529834 26 C 3.193644 2.500482 1.520111 2.535430 3.005845 27 C 3.505076 3.549058 2.527362 3.634940 3.696356 28 C 4.156045 4.682151 3.803578 4.789653 4.712307 29 C 4.520880 5.038529 4.344057 5.137999 5.153586 30 C 4.277715 4.361768 3.843308 4.427351 4.681232 31 C 3.628489 3.091631 2.556930 3.118308 3.634360 32 H 3.125425 4.440466 5.149423 6.561003 7.512651 33 H 1.080963 2.858910 3.495210 4.821298 5.814949 34 H 4.215123 2.625009 1.921632 2.517500 3.105642 35 H 4.912260 2.757070 2.171611 1.093878 2.160373 36 H 8.063587 5.684170 5.844493 4.953089 5.701404 37 H 8.460339 6.448060 6.752342 6.297169 7.059291 38 H 9.903493 8.242226 8.490660 8.261697 8.866982 39 H 8.438843 7.243688 6.900805 7.053329 7.172086 40 H 6.698966 5.113059 4.592386 4.584479 4.738617 41 H 3.752535 3.784736 2.716777 3.877874 3.845717 42 H 5.346206 6.082847 5.428264 6.192956 6.127399 43 H 4.970928 5.045140 4.692796 5.099410 5.394500 44 H 2.759444 1.091476 2.191810 2.837810 4.246142 45 H 3.315837 1.091664 2.183755 2.738532 4.175289 46 H 5.931370 4.199242 2.760663 2.162458 1.092017 47 H 6.775594 4.719225 3.508384 2.175910 1.093365 48 H 5.770924 4.236022 2.811581 2.171051 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227147 1.371366 0.000000 19 C 7.729398 6.613779 5.696995 0.000000 20 C 3.589493 2.535887 1.466911 4.230226 0.000000 21 C 4.716678 3.035320 2.501079 3.718919 1.401968 22 C 5.971240 4.412380 3.772080 2.452439 2.423551 23 C 6.315905 5.208346 4.266723 1.430294 2.799937 24 C 5.529667 4.940315 3.758778 2.454166 2.423151 25 C 4.145897 3.758102 2.480771 3.721212 1.401719 26 C 3.850950 6.218252 5.724565 10.232501 6.719669 27 C 4.874084 7.224547 6.535300 10.466009 7.335732 28 C 6.135476 8.524744 7.894764 11.802118 8.721269 29 C 6.577668 8.974785 8.533203 12.849073 9.512164 30 C 5.862137 8.191623 7.934894 12.668225 9.052228 31 C 4.509278 6.818739 6.572934 11.426692 7.716756 32 H 6.666074 7.780695 6.865150 8.555617 6.899737 33 H 5.689385 7.583558 7.137566 11.106205 7.960745 34 H 2.466918 4.186181 3.162061 7.043790 3.747567 35 H 2.120463 4.265973 4.329922 9.787348 5.693282 36 H 3.493607 1.080799 2.212810 6.609885 2.938524 37 H 4.822778 2.750491 2.726347 4.587246 2.160739 38 H 6.864115 5.083327 4.650560 2.668744 3.409637 39 H 6.173785 5.880424 4.631045 2.672234 3.408906 40 H 3.759193 4.020293 2.676321 4.599041 2.149700 41 H 4.895910 7.126584 6.261001 9.700399 6.873220 42 H 7.646481 10.046817 9.613985 13.866489 10.585832 43 H 6.503853 8.747500 8.633273 13.561228 9.826211 44 H 3.391100 5.110563 4.976070 9.816883 6.080173 45 H 2.538447 3.851384 3.471617 8.059060 4.408838 46 H 2.756612 4.809199 4.181278 8.533053 5.063772 47 H 2.706577 4.537430 4.425094 9.433503 5.599382 48 H 3.435131 5.729284 5.403241 10.203167 6.511288 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788948 2.426210 1.401183 0.000000 25 C 2.415482 2.790289 2.412741 1.386619 0.000000 26 C 7.976931 9.013291 8.974458 7.878080 6.674741 27 C 8.648474 9.548061 9.309282 8.102700 7.029274 28 C 10.034886 10.933408 10.671119 9.444940 8.397359 29 C 10.789480 11.789082 11.654644 10.483118 9.352504 30 C 10.266476 11.368416 11.397116 10.317937 9.095739 31 C 8.908401 10.036133 10.125576 9.096202 7.840069 32 H 7.636213 8.050422 7.778195 7.044961 6.576443 33 H 8.968156 9.908868 9.951287 9.050423 8.016168 34 H 5.061209 5.945689 5.793753 4.687514 3.507958 35 H 6.794942 8.062329 8.387446 7.527371 6.153551 36 H 2.941146 4.260879 5.276629 5.282279 4.283309 37 H 1.085933 2.137068 3.392382 3.874555 3.402946 38 H 2.151565 1.085309 2.155611 3.407126 3.875525 39 H 3.874244 3.407449 2.155030 1.085331 2.151524 40 H 3.395964 3.875023 3.398659 2.147656 1.084778 41 H 8.202450 8.985883 8.615191 7.357790 6.387717 42 H 11.868674 12.856139 12.693043 11.502268 10.394661 43 H 10.994007 12.148796 12.261238 11.227958 9.972407 44 H 7.022112 8.176145 8.500622 7.740829 6.513906 45 H 5.322825 6.427542 6.748248 6.052219 4.866961 46 H 6.428935 7.406989 7.269893 6.099905 4.872830 47 H 6.816215 7.962841 8.093058 7.105725 5.795126 48 H 7.825802 8.918647 8.900868 7.774948 6.498043 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571882 5.487347 6.306223 7.116137 7.182164 33 H 2.989350 3.377051 3.751136 3.807234 3.456309 34 H 3.193787 3.607892 4.995348 5.875803 5.633263 35 H 2.757306 4.045224 5.007559 5.056789 4.096106 36 H 7.272304 8.299805 9.595352 10.015226 9.187453 37 H 8.270918 9.083671 10.455789 11.095119 10.447411 38 H 9.987021 10.564641 11.950328 12.776710 12.311876 39 H 8.111413 8.151135 9.439429 10.571051 10.547776 40 H 5.867447 6.110648 7.457558 8.460091 8.291993 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711105 3.937653 4.861643 4.910553 3.989984 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329326 3.690753 4.799108 5.505114 5.269621 47 H 4.014949 4.757337 5.694863 6.019855 5.451302 48 H 2.667975 3.212441 3.980576 4.301698 3.905971 31 32 33 34 35 31 C 0.000000 32 H 6.463151 0.000000 33 H 3.022501 4.157387 0.000000 34 H 4.431280 4.800488 4.800466 0.000000 35 H 2.815098 7.094880 4.787311 3.515905 0.000000 36 H 7.816795 8.576071 8.518035 5.223328 5.213520 37 H 9.067015 8.097706 9.156136 5.586757 6.807392 38 H 10.965742 8.791105 10.749863 6.966007 8.935957 39 H 9.403042 7.106169 9.317059 4.983950 8.067093 40 H 7.093259 6.252655 7.430721 2.742442 5.604618 41 H 3.370407 5.086153 3.914514 3.164244 4.529034 42 H 3.392303 7.889329 4.569419 6.930116 6.067431 43 H 2.136292 7.998615 4.032682 6.554411 4.565077 44 H 2.767162 5.160402 2.733489 3.624414 2.602141 45 H 4.082685 4.580729 3.813235 2.537417 3.037206 46 H 4.264762 7.234234 6.100328 2.667589 3.062574 47 H 4.444943 8.479173 6.765132 3.926329 2.525894 48 H 3.092706 7.761472 5.618099 3.760792 2.483257 36 37 38 39 40 36 H 0.000000 37 H 2.331040 0.000000 38 H 4.731296 2.467772 0.000000 39 H 6.296180 4.959791 4.299592 0.000000 40 H 4.746683 4.296721 4.960279 2.483309 0.000000 41 H 8.201754 8.749441 10.023433 7.304274 5.427589 42 H 11.083677 12.179689 13.847867 11.548810 9.483017 43 H 9.694086 11.090792 13.060988 11.510352 9.209519 44 H 5.999740 7.019217 8.976891 8.267999 6.087101 45 H 4.752532 5.403709 7.238218 6.643657 4.579720 46 H 5.825178 6.874963 8.440219 6.319218 3.973954 47 H 5.436785 7.019962 8.906559 7.510230 5.108348 48 H 6.733990 8.116904 9.917091 8.031176 5.642176 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423711 5.905359 4.471912 0.000000 45 H 4.544723 7.154070 6.047155 1.775763 0.000000 46 H 3.528939 6.471862 6.104952 4.763976 4.384939 47 H 4.924634 6.946449 6.033001 4.946448 4.832039 48 H 3.565915 5.209360 4.607673 4.432777 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342945 0.0740201 0.0660840 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0449403016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9905743862 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000359 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001405 -0.000009776 0.000004618 2 9 -0.000000688 -0.000001021 0.000000612 3 9 -0.000000616 0.000001479 0.000001874 4 8 -0.000002609 -0.000005833 0.000001455 5 7 -0.000002762 0.000000532 0.000000942 6 7 0.000000050 -0.000001726 0.000000546 7 7 -0.000002848 -0.000000068 0.000000834 8 7 0.000002083 -0.000001237 -0.000000536 9 7 -0.009857730 0.005781916 -0.008823470 10 6 -0.000000401 0.000000700 0.000001414 11 6 -0.000000453 0.000002424 0.000000195 12 6 0.000000565 -0.000000155 0.000000253 13 6 0.000002934 -0.000000545 -0.000000691 14 6 -0.000000259 -0.000002384 -0.000002858 15 6 -0.000003127 -0.000001395 -0.000000406 16 6 0.000008123 -0.000000919 0.000000117 17 6 -0.000006946 0.000004892 0.000001784 18 6 0.000011181 -0.000005191 0.000000690 19 6 0.009591284 -0.005625718 0.008587344 20 6 -0.000025762 0.000014444 -0.000023371 21 6 0.000019200 -0.000019740 0.000041523 22 6 -0.000128665 0.000059664 0.000057364 23 6 0.000314357 -0.000184388 0.000283011 24 6 0.000024327 0.000002659 -0.000151473 25 6 0.000042767 -0.000016237 0.000015071 26 6 0.000000638 0.000001186 -0.000000205 27 6 0.000000728 -0.000000242 0.000000491 28 6 0.000002737 0.000000328 -0.000000670 29 6 0.000000265 0.000000497 0.000000315 30 6 0.000000646 -0.000000120 -0.000000183 31 6 0.000000766 -0.000000319 -0.000000629 32 1 -0.000001268 0.000001188 0.000001263 33 1 -0.000000805 0.000000694 0.000000578 34 1 0.000003735 0.000005805 -0.000001835 35 1 0.000002101 0.000003181 0.000001415 36 1 -0.000001420 -0.000000225 0.000000110 37 1 0.000002431 -0.000003822 0.000003504 38 1 0.000001906 -0.000001345 -0.000005218 39 1 -0.000003581 0.000002162 0.000004364 40 1 0.000004417 -0.000002270 0.000001947 41 1 0.000001014 0.000001001 0.000000141 42 1 0.000000873 0.000000573 0.000000318 43 1 0.000000390 -0.000000211 -0.000000219 44 1 -0.000000642 -0.000000782 -0.000001425 45 1 -0.000001028 0.000001375 0.000000641 46 1 0.000001052 -0.000000241 -0.000000390 47 1 0.000000951 -0.000000836 -0.000001531 48 1 0.000001494 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857730 RMS 0.001679347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437987 RMS 0.000895805 Search for a local minimum. Step number 229 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313814 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59957 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93058 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14718 -0.00000 0.00000 -0.00001 -0.00001 2.14717 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10784 A52 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08010 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09778 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10444 -0.00000 0.00000 -0.00000 -0.00000 -3.10445 D5 1.19020 -0.00000 0.00000 -0.00001 -0.00001 1.19019 D6 -0.92787 -0.00000 0.00000 -0.00001 -0.00001 -0.92788 D7 -3.03136 -0.00000 0.00000 -0.00001 -0.00001 -3.03137 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10628 0.00000 0.00000 0.00000 0.00000 0.10628 D14 -1.58760 0.00000 0.00000 0.00000 0.00000 -1.58760 D15 2.55541 0.00000 0.00000 0.00000 0.00000 2.55542 D16 0.50315 0.00000 0.00000 0.00001 0.00001 0.50315 D17 1.42471 0.00000 0.00000 0.00000 0.00000 1.42471 D18 -0.71546 0.00000 0.00000 0.00000 0.00000 -0.71546 D19 -2.76773 0.00000 0.00000 0.00000 0.00000 -2.76772 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12780 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13230 0.00000 0.00000 0.00000 0.00000 3.13231 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11875 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09739 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08685 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10009 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33682 0.00000 0.00000 0.00002 0.00002 2.33684 D64 -0.80240 0.00000 0.00000 0.00001 0.00001 -0.80239 D65 -1.81465 0.00001 0.00000 0.00002 0.00002 -1.81463 D66 1.32932 0.00000 0.00000 0.00001 0.00001 1.32933 D67 0.27426 0.00000 0.00000 0.00002 0.00002 0.27428 D68 -2.86496 0.00000 0.00000 0.00001 0.00001 -2.86495 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09580 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84733 0.00001 0.00000 0.00002 0.00002 2.84735 D74 -0.29373 0.00001 0.00000 0.00002 0.00002 -0.29371 D75 -0.30902 0.00001 0.00000 0.00002 0.00002 -0.30900 D76 2.83311 0.00001 0.00000 0.00002 0.00002 2.83313 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10405 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13168 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033036 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997823 7.961522 6.676947 2 9 0 -2.063494 10.764231 2.812950 3 9 0 2.428353 9.543382 0.019566 4 8 0 1.047459 8.399260 4.456487 5 7 0 1.089024 11.116204 5.117646 6 7 0 2.051870 10.814712 6.012633 7 7 0 2.795523 12.356406 4.528953 8 7 0 -0.522231 7.364894 6.469257 9 7 0 3.799288 4.343050 11.942366 10 6 0 3.048872 11.586487 5.618406 11 6 0 1.553604 12.025751 4.237708 12 6 0 -0.156003 10.396324 5.119377 13 6 0 -0.093560 9.161799 4.176110 14 6 0 -1.385867 8.298916 4.350469 15 6 0 -1.353921 7.072814 3.431100 16 6 0 -1.511391 7.857986 5.780233 17 6 0 -2.202743 7.295174 8.044562 18 6 0 -0.884870 7.047106 7.757617 19 6 0 3.019398 4.800477 11.244226 20 6 0 0.116499 6.480609 8.667603 21 6 0 -0.085843 6.464345 10.054872 22 6 0 0.860865 5.912432 10.902949 23 6 0 2.040226 5.370303 10.372317 24 6 0 2.257715 5.392393 8.988089 25 6 0 1.302335 5.943410 8.147770 26 6 0 0.035848 9.647304 2.741442 27 6 0 1.180529 9.352398 2.001728 28 6 0 1.317559 9.841264 0.709948 29 6 0 0.344360 10.629987 0.111205 30 6 0 -0.802760 10.931842 0.839202 31 6 0 -0.936566 10.439834 2.128227 32 1 0 3.994257 11.598721 6.142741 33 1 0 0.957662 12.408565 3.421137 34 1 0 0.911128 8.008089 5.338959 35 1 0 -2.250441 8.920791 4.100766 36 1 0 -2.741056 7.099534 8.961118 37 1 0 -0.982223 6.907246 10.478644 38 1 0 0.703182 5.904850 11.976706 39 1 0 3.173849 4.975216 8.582400 40 1 0 1.462638 5.958093 7.075005 41 1 0 1.963327 8.752438 2.449103 42 1 0 0.488746 10.996695 -0.899330 43 1 0 -1.595934 11.543644 0.422185 44 1 0 -0.966096 11.065342 4.823597 45 1 0 -0.324370 10.071495 6.147905 46 1 0 -0.460653 6.479314 3.636846 47 1 0 -2.237289 6.447703 3.587128 48 1 0 -1.328340 7.382660 2.383081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864012 0.000000 3 F 8.733062 5.428642 0.000000 4 O 4.635337 4.239378 4.785620 0.000000 5 N 5.393121 3.920954 5.500727 2.796542 0.000000 6 N 5.837928 5.213131 6.137985 3.043820 1.348692 7 N 7.582330 5.393490 5.327522 4.326660 2.190160 8 N 2.554927 5.224898 7.419587 2.754102 4.300619 9 N 9.328381 12.607538 13.079605 8.947836 9.989892 10 C 7.129053 5.889225 5.992189 3.938798 2.076760 11 C 6.571402 4.087146 4.971928 3.668173 1.348110 12 C 4.053421 3.015540 5.780526 2.424048 1.438167 13 C 4.016166 2.882122 4.876731 1.400715 2.470768 14 C 2.850392 2.983441 5.903702 2.437700 3.827631 15 C 3.745362 3.809483 5.661084 2.928737 5.016116 16 C 1.739050 4.189969 7.179653 2.931380 4.221038 17 C 1.716550 6.278814 9.534257 4.965591 5.831195 18 C 2.543339 6.297293 8.779879 4.057051 5.236722 19 C 8.188968 11.510368 12.199897 7.931783 9.008315 20 C 3.981811 7.574876 9.461173 4.720318 5.919184 21 C 4.704418 8.651332 10.793934 6.030769 6.884497 22 C 6.078433 9.876230 11.579674 6.912019 7.784667 23 C 6.764031 10.152783 11.168916 6.719911 7.844217 24 C 6.289871 9.255367 9.884039 5.571479 7.007723 25 C 4.972670 7.939107 8.960771 4.440915 5.998746 26 C 5.247210 2.379049 3.625395 2.349968 2.985497 27 C 6.422681 3.629744 2.350001 2.636670 3.581667 28 C 7.600067 4.087298 1.341352 4.023542 4.594073 29 C 7.835806 3.621492 2.352049 4.934772 5.084819 30 C 6.907993 2.348026 3.611055 4.787697 4.681658 31 C 5.575093 1.357956 4.070965 3.677104 3.673842 32 H 7.899605 6.962774 6.646032 4.665150 3.118336 33 H 6.783977 3.493008 4.684324 4.141805 2.136726 34 H 4.131861 4.777595 5.740648 0.974862 3.121058 35 H 2.848769 2.256477 6.239786 3.357779 4.123822 36 H 2.454871 7.189511 10.613508 6.027755 6.750958 37 H 4.430242 8.649181 11.312540 6.527793 7.123601 38 H 6.783420 10.735105 12.616985 7.930592 8.622864 39 H 7.116060 9.707162 9.733757 5.767908 7.352738 40 H 4.905904 7.327870 7.972836 3.603929 5.529643 41 H 6.566066 4.516081 2.597016 2.234534 3.670548 42 H 8.875156 4.510986 2.592019 5.978596 6.048026 43 H 7.342951 2.557705 4.511988 5.757628 5.425777 44 H 4.146868 2.310335 6.075965 3.361126 2.076672 45 H 3.446624 3.824442 6.738912 2.745757 2.037286 46 H 4.228047 4.648485 5.551539 2.575346 5.108329 47 H 3.523782 4.388846 6.639198 3.918409 5.933106 48 H 4.643225 3.487156 4.936362 3.313142 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328481 6.299799 0.000000 9 N 8.949727 10.962669 7.600131 0.000000 10 C 1.321009 1.357891 5.594513 9.644842 0.000000 11 C 2.205730 1.317771 5.568886 11.109849 2.082092 12 C 2.418193 3.591939 3.338542 9.941812 3.454959 13 C 3.272279 4.321668 2.944682 9.934251 4.223057 14 C 4.572752 5.829160 2.471341 10.008577 5.664160 15 C 5.680275 6.807313 3.163450 10.317403 6.673990 16 C 4.636061 6.352242 1.302432 8.861714 5.892699 17 C 5.883674 7.934623 2.304467 7.741595 7.202851 18 C 5.085692 7.222065 1.375633 6.838522 6.376247 19 C 8.029739 10.111235 6.474543 1.142307 8.814798 20 C 5.438656 7.670109 2.454112 5.371794 6.630717 21 C 6.311514 8.576388 3.722642 4.812148 7.466258 22 C 7.026097 9.267984 4.866234 3.489653 8.056592 23 C 6.974853 9.138983 5.077250 2.571887 7.890373 24 C 6.188478 8.286773 4.238323 3.493611 7.095597 25 C 5.371238 7.513452 2.857808 4.816107 6.425916 26 C 4.015952 4.260309 4.406524 11.267457 4.595179 27 C 4.357173 4.244895 5.177681 11.435373 4.643514 28 C 5.441074 4.805738 6.533520 12.749767 5.489646 29 C 6.146264 5.339028 7.199766 13.836129 6.209552 30 C 5.909908 5.347082 6.670782 13.706614 6.172878 31 C 4.915271 4.833758 5.335866 12.486649 5.420321 32 H 2.098681 2.148339 6.199239 9.290771 1.081124 33 H 3.233189 2.146558 6.076162 12.072229 3.142764 34 H 3.103588 4.807797 1.935405 8.085726 4.177675 35 H 5.074648 6.119522 3.319228 10.910803 6.123062 36 H 6.743015 8.827938 3.347084 7.698191 8.051692 37 H 6.664778 8.908621 4.061554 5.619648 7.859194 38 H 7.841930 10.073206 5.827981 3.467892 8.843711 39 H 6.477828 8.429444 4.882309 3.475655 7.246364 40 H 5.006253 7.014083 2.507135 5.635557 6.026329 41 H 4.118198 4.243455 4.925943 10.627111 4.388021 42 H 7.088844 6.052792 8.276963 14.837110 7.027303 43 H 6.714977 6.067209 7.428450 14.617508 6.969704 44 H 3.253420 3.987911 4.074129 10.889214 4.125928 45 H 2.493429 4.192321 2.732783 9.132109 3.735550 46 H 5.545522 6.777813 2.968265 9.575614 6.505887 47 H 6.584127 7.818504 3.476971 10.520448 7.647006 48 H 6.031455 6.808022 4.164968 11.265511 6.877462 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304416 1.554897 0.000000 14 C 4.747895 2.550080 1.563658 0.000000 15 C 5.799647 3.915483 2.550962 1.532835 0.000000 16 C 5.398503 2.952450 2.506667 1.501466 2.481878 17 C 7.140073 4.728951 4.785172 3.914219 4.696166 18 C 6.566797 4.325369 4.233827 3.664244 4.351944 19 C 10.170764 8.883156 8.869606 8.897715 9.237661 20 C 7.241398 5.291218 5.235114 4.919451 5.471180 21 C 8.213186 6.310665 6.468088 6.131552 6.771456 22 C 9.070722 7.388438 7.531248 7.326535 7.879105 23 C 9.064504 7.594583 7.571095 7.521805 7.911970 24 C 8.189221 6.769955 6.549203 6.575035 6.837240 25 C 7.235095 5.579100 5.299117 5.214819 5.529758 26 C 3.193651 2.500483 1.520110 2.535428 3.005842 27 C 3.505084 3.549062 2.527364 3.634942 3.696356 28 C 4.156055 4.682152 3.803578 4.789650 4.712302 29 C 4.520891 5.038527 4.344053 5.137989 5.153576 30 C 4.277725 4.361763 3.843302 4.427337 4.681220 31 C 3.628497 3.091626 2.556923 3.118295 3.634349 32 H 3.125426 4.440460 5.149415 6.560997 7.512645 33 H 1.080964 2.858913 3.495217 4.821308 5.814960 34 H 4.215108 2.625005 1.921631 2.517515 3.105658 35 H 4.912259 2.757070 2.171612 1.093878 2.160376 36 H 8.063642 5.684215 5.844526 4.953094 5.701400 37 H 8.460425 6.448104 6.752382 6.297158 7.059281 38 H 9.903571 8.242238 8.490690 8.261668 8.866971 39 H 8.438696 7.243539 6.900640 7.053172 7.171925 40 H 6.698881 5.112961 4.592285 4.584379 4.738528 41 H 3.752541 3.784744 2.716784 3.877883 3.845724 42 H 5.346218 6.082844 5.428260 6.192945 6.127388 43 H 4.970939 5.045132 4.692789 5.099393 5.394485 44 H 2.759445 1.091477 2.191810 2.837811 4.246144 45 H 3.315834 1.091664 2.183758 2.738538 4.175296 46 H 5.931377 4.199247 2.760668 2.162459 1.092017 47 H 6.775600 4.719232 3.508389 2.175913 1.093365 48 H 5.770922 4.236020 2.811578 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227129 1.371374 0.000000 19 C 7.728625 6.613027 5.696235 0.000000 20 C 3.589443 2.535859 1.466879 4.229498 0.000000 21 C 4.716669 3.035274 2.501087 3.718272 1.402042 22 C 5.971181 4.412261 3.772028 2.451974 2.423567 23 C 6.315836 5.208297 4.266675 1.429582 2.799921 24 C 5.529525 4.940294 3.758720 2.453708 2.423166 25 C 4.145827 3.758123 2.480771 3.720571 1.401790 26 C 3.850955 6.218271 5.724575 10.231845 6.719661 27 C 4.874095 7.224580 6.535327 10.465429 7.335750 28 C 6.135482 8.524768 7.894786 11.801560 8.721286 29 C 6.577665 8.974791 8.533209 12.848470 9.512161 30 C 5.862127 8.191613 7.934884 12.667560 9.052203 31 C 4.509269 6.818733 6.572922 11.425999 7.716725 32 H 6.666082 7.780761 6.865195 8.555210 6.899783 33 H 5.689404 7.583600 7.137593 11.105607 7.960755 34 H 2.466951 4.186255 3.162120 7.043136 3.747600 35 H 2.120462 4.265962 4.329901 9.786584 5.693233 36 H 3.493617 1.080801 2.212825 6.609167 2.938510 37 H 4.822758 2.750438 2.726358 4.586673 2.160805 38 H 6.864062 5.083223 4.650523 2.668525 3.409671 39 H 6.173652 5.880410 4.631003 2.672024 3.408938 40 H 3.759106 4.020305 2.676322 4.598476 2.149764 41 H 4.895930 7.126635 6.261046 9.699870 6.873262 42 H 7.646476 10.046819 9.613990 13.865904 10.585831 43 H 6.503837 8.747477 8.633251 13.560538 9.826173 44 H 3.391110 5.110585 4.976072 9.816170 6.080146 45 H 2.538468 3.851435 3.471637 8.058344 4.408821 46 H 2.756609 4.809207 4.181279 8.532379 5.063756 47 H 2.706573 4.537413 4.425076 9.432776 5.599342 48 H 3.435125 5.729276 5.403230 10.202470 6.511258 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789153 2.426586 1.401384 0.000000 25 C 2.415667 2.790496 2.412788 1.386545 0.000000 26 C 7.976986 9.013331 8.974438 7.877916 6.674669 27 C 8.648565 9.548157 9.309293 8.102544 7.029216 28 C 10.034975 10.933507 10.671136 9.444786 8.397303 29 C 10.789539 11.789141 11.654641 10.482957 9.352438 30 C 10.266503 11.368428 11.397086 10.317770 9.095661 31 C 8.908420 10.036129 10.125535 9.096032 7.839988 32 H 7.636347 8.050566 7.778222 7.044863 6.576407 33 H 8.968227 9.908917 9.951281 9.050291 8.016115 34 H 5.061317 5.945779 5.793744 4.687357 3.507900 35 H 6.794924 8.062267 8.387381 7.527217 6.153475 36 H 2.941075 4.260723 5.276588 5.282308 4.283360 37 H 1.085929 2.136976 3.392448 3.874756 3.403110 38 H 2.151520 1.085299 2.155803 3.407494 3.875721 39 H 3.874438 3.407817 2.155226 1.085321 2.151481 40 H 3.396130 3.875226 3.398732 2.147570 1.084776 41 H 8.202572 8.986021 8.615223 7.357643 6.387672 42 H 11.868736 12.856205 12.693046 11.502109 10.394596 43 H 10.994013 12.148779 12.261196 11.227788 9.972324 44 H 7.022126 8.176112 8.500573 7.740692 6.513839 45 H 5.322858 6.427522 6.748198 6.052091 4.866900 46 H 6.428979 7.407025 7.269861 6.099731 4.872756 47 H 6.816209 7.962808 8.093004 7.105569 5.795058 48 H 7.825822 8.918652 8.900827 7.774772 6.497964 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571881 5.487351 6.306236 7.116152 7.182174 33 H 2.989363 3.377063 3.751148 3.807247 3.456325 34 H 3.193781 3.607888 4.995344 5.875797 5.633255 35 H 2.757300 4.045220 5.007549 5.056772 4.096084 36 H 7.272325 8.299840 9.595377 10.015231 9.187443 37 H 8.270954 9.083742 10.455854 11.095152 10.447412 38 H 9.987061 10.564735 11.950425 12.776767 12.311884 39 H 8.111242 8.150969 9.439266 10.570884 10.547603 40 H 5.867348 6.110567 7.457481 8.460003 8.291890 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711105 3.937654 4.861641 4.910546 3.989975 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329328 3.690759 4.799113 5.505114 5.269617 47 H 4.014946 4.757335 5.694855 6.019839 5.451283 48 H 2.667967 3.212433 3.980564 4.301683 3.905956 31 32 33 34 35 31 C 0.000000 32 H 6.463153 0.000000 33 H 3.022518 4.157389 0.000000 34 H 4.431270 4.800456 4.800458 0.000000 35 H 2.815079 7.094873 4.787315 3.515917 0.000000 36 H 7.816789 8.576151 8.518082 5.223405 5.213512 37 H 9.067013 8.097860 9.156204 5.586859 6.807354 38 H 10.965737 8.791273 10.749922 6.966099 8.935895 39 H 9.402867 7.106041 9.316910 4.983787 8.066941 40 H 7.093151 6.252591 7.430636 2.742353 5.604520 41 H 3.370408 5.086154 3.914522 3.164245 4.529038 42 H 3.392302 7.889348 4.569431 6.930110 6.067412 43 H 2.136292 7.998626 4.032698 6.554402 4.565052 44 H 2.767155 5.160400 2.733493 3.624412 2.602139 45 H 4.082679 4.580719 3.813236 2.537419 3.037211 46 H 4.264756 7.234228 6.100342 2.667607 3.062577 47 H 4.444928 8.479169 6.765142 3.926353 2.525899 48 H 3.092693 7.761459 5.618104 3.760797 2.483256 36 37 38 39 40 36 H 0.000000 37 H 2.330955 0.000000 38 H 4.731154 2.467707 0.000000 39 H 6.296210 4.959982 4.299968 0.000000 40 H 4.746721 4.296860 4.960472 2.483250 0.000000 41 H 8.201808 8.749544 10.023569 7.304115 5.427524 42 H 11.083678 12.179722 13.847930 11.548644 9.482931 43 H 9.694060 11.090771 13.060968 11.510178 9.209411 44 H 5.999767 7.019229 8.976867 8.267852 6.087001 45 H 4.752588 5.403752 7.238212 6.643521 4.579628 46 H 5.825186 6.874981 8.440248 6.319052 3.973872 47 H 5.436767 7.019926 8.906518 7.510084 5.108274 48 H 6.733981 8.116893 9.917088 8.031005 5.642083 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423716 5.905351 4.471900 0.000000 45 H 4.544734 7.154067 6.047146 1.775764 0.000000 46 H 3.528953 6.471861 6.104945 4.763980 4.384947 47 H 4.924641 6.946431 6.032978 4.946451 4.832050 48 H 3.565912 5.209345 4.607658 4.432774 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344410 0.0740743 0.0661367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9314309293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8770840700 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002622 0.000006044 -0.000028475 2 9 0.000002173 0.000000870 -0.000004349 3 9 0.000007253 -0.000000187 -0.000003853 4 8 0.000001994 0.000004541 -0.000012722 5 7 0.000004323 0.000002992 0.000001929 6 7 -0.000001110 0.000003075 -0.000004336 7 7 0.000005669 0.000004023 0.000001143 8 7 -0.000005748 0.000011556 0.000003841 9 7 0.035485737 -0.020807932 0.031761701 10 6 -0.000003277 0.000001175 -0.000000913 11 6 -0.000004194 -0.000003167 0.000004405 12 6 -0.000005696 -0.000004011 0.000002104 13 6 -0.000001693 -0.000009902 0.000001666 14 6 0.000001316 -0.000005915 -0.000000245 15 6 -0.000001236 0.000004244 -0.000003563 16 6 -0.000023750 0.000007524 -0.000000413 17 6 0.000028403 -0.000007475 -0.000005346 18 6 -0.000042154 0.000007772 -0.000007189 19 6 -0.034529304 0.020250928 -0.030907226 20 6 0.000093194 -0.000048786 0.000083875 21 6 -0.000079090 0.000052553 -0.000152732 22 6 0.000461033 -0.000213988 -0.000206616 23 6 -0.001132809 0.000663712 -0.001017755 24 6 -0.000087326 -0.000008571 0.000546420 25 6 -0.000144743 0.000077270 -0.000052227 26 6 0.000003844 0.000001640 0.000002999 27 6 -0.000000561 0.000001752 -0.000001084 28 6 -0.000005959 0.000002346 0.000004211 29 6 0.000002175 -0.000000098 -0.000000476 30 6 -0.000000409 0.000000350 0.000000141 31 6 -0.000001862 -0.000000112 0.000001188 32 1 -0.000001032 0.000001217 0.000001179 33 1 -0.000000961 0.000000043 0.000000803 34 1 -0.000005356 -0.000004974 0.000014738 35 1 0.000002619 0.000001722 0.000001256 36 1 0.000003227 -0.000001623 -0.000003874 37 1 -0.000013675 0.000006714 -0.000014416 38 1 -0.000011198 0.000002313 0.000018189 39 1 0.000014694 -0.000004093 -0.000013662 40 1 -0.000014713 0.000006749 -0.000006582 41 1 -0.000000011 0.000000608 0.000001807 42 1 0.000000882 0.000000630 0.000000003 43 1 0.000000207 -0.000000158 -0.000000370 44 1 0.000000080 -0.000000383 -0.000001006 45 1 -0.000002224 -0.000001627 -0.000001585 46 1 0.000000899 -0.000000376 0.000000820 47 1 0.000001227 0.000000606 0.000000390 48 1 0.000001762 -0.000001589 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485737 RMS 0.006045026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971393 RMS 0.003224562 Search for a local minimum. Step number 230 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63004 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93034 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98112 A40 2.14717 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10784 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08010 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14025 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10445 0.00000 0.00000 0.00000 0.00000 -3.10445 D5 1.19019 0.00000 0.00000 0.00000 0.00000 1.19019 D6 -0.92788 0.00000 0.00000 0.00000 0.00000 -0.92788 D7 -3.03137 -0.00000 0.00000 -0.00000 -0.00000 -3.03137 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10628 -0.00000 0.00000 -0.00000 -0.00000 0.10628 D14 -1.58760 0.00000 0.00000 0.00000 0.00000 -1.58760 D15 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 D16 0.50315 0.00000 0.00000 0.00000 0.00000 0.50315 D17 1.42471 0.00000 0.00000 0.00000 0.00000 1.42471 D18 -0.71546 0.00000 0.00000 0.00000 0.00000 -0.71546 D19 -2.76772 0.00000 0.00000 0.00000 0.00000 -2.76772 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11875 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99814 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09739 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08685 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 -0.00000 0.00000 -0.00000 -0.00000 -1.10009 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33684 0.00001 0.00000 0.00001 0.00001 2.33684 D64 -0.80239 0.00001 0.00000 0.00001 0.00001 -0.80238 D65 -1.81463 0.00000 0.00000 0.00000 0.00000 -1.81463 D66 1.32933 0.00000 0.00000 0.00000 0.00000 1.32934 D67 0.27428 0.00001 0.00000 0.00001 0.00001 0.27428 D68 -2.86495 0.00001 0.00000 0.00001 0.00001 -2.86494 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84735 -0.00000 0.00000 -0.00000 -0.00000 2.84735 D74 -0.29371 -0.00000 0.00000 -0.00000 -0.00000 -0.29371 D75 -0.30900 0.00000 0.00000 0.00000 0.00000 -0.30900 D76 2.83313 0.00000 0.00000 0.00000 0.00000 2.83313 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10405 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998378 7.961975 6.676330 2 9 0 -2.063566 10.764626 2.812357 3 9 0 2.428450 9.543437 0.019390 4 8 0 1.047077 8.399431 4.456188 5 7 0 1.088778 11.116381 5.117337 6 7 0 2.051533 10.814832 6.012400 7 7 0 2.795408 12.356470 4.528774 8 7 0 -0.522813 7.365201 6.468824 9 7 0 3.816781 4.332258 11.958878 10 6 0 3.048618 11.586540 5.618250 11 6 0 1.553488 12.025892 4.237433 12 6 0 -0.156301 10.396582 5.118968 13 6 0 -0.093863 9.162050 4.175711 14 6 0 -1.386240 8.299256 4.349967 15 6 0 -1.354302 7.073150 3.430605 16 6 0 -1.511900 7.858348 5.779724 17 6 0 -2.203415 7.295582 8.044008 18 6 0 -0.885542 7.047435 7.757167 19 6 0 3.018891 4.800314 11.244517 20 6 0 0.115757 6.480876 8.667244 21 6 0 -0.086618 6.464607 10.054433 22 6 0 0.860109 5.912596 10.902551 23 6 0 2.039319 5.370470 10.372106 24 6 0 2.256846 5.392549 8.988087 25 6 0 1.301557 5.943621 8.147578 26 6 0 0.035703 9.647544 2.741052 27 6 0 1.180429 9.352553 2.001442 28 6 0 1.317612 9.841403 0.709672 29 6 0 0.344525 10.630192 0.110836 30 6 0 -0.802639 10.932134 0.838728 31 6 0 -0.936599 10.440142 2.127744 32 1 0 3.993961 11.598715 6.142661 33 1 0 0.957636 12.408740 3.420812 34 1 0 0.910637 8.008272 5.338657 35 1 0 -2.250753 8.921187 4.100191 36 1 0 -2.741800 7.099978 8.960527 37 1 0 -0.982995 6.907552 10.478179 38 1 0 0.702365 5.905023 11.976308 39 1 0 3.172999 4.975312 8.582476 40 1 0 1.461974 5.958269 7.074827 41 1 0 1.963142 8.752538 2.448892 42 1 0 0.489030 10.996885 -0.899687 43 1 0 -1.595731 11.543992 0.421635 44 1 0 -0.966322 11.065655 4.823116 45 1 0 -0.324778 10.071767 6.147481 46 1 0 -0.461089 6.479592 3.636425 47 1 0 -2.237724 6.448099 3.586568 48 1 0 -1.328617 7.382987 2.382584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864053 0.000000 3 F 8.733060 5.428644 0.000000 4 O 4.635310 4.239390 4.785616 0.000000 5 N 5.393105 3.920961 5.500722 2.796547 0.000000 6 N 5.837911 5.213141 6.137970 3.043828 1.348691 7 N 7.582318 5.393485 5.327509 4.326672 2.190163 8 N 2.554921 5.224918 7.419560 2.754067 4.300592 9 N 9.355562 12.633791 13.100962 8.972375 10.013640 10 C 7.129037 5.889227 5.992170 3.938810 2.076760 11 C 6.571387 4.087140 4.971924 3.668178 1.348110 12 C 4.053405 3.015555 5.780527 2.424048 1.438170 13 C 4.016153 2.882137 4.876733 1.400714 2.470771 14 C 2.850389 2.983465 5.903705 2.437693 3.827631 15 C 3.745361 3.809499 5.661088 2.928730 5.016116 16 C 1.739040 4.189995 7.179647 2.931361 4.221026 17 C 1.716564 6.278854 9.534229 4.965544 5.831161 18 C 2.543358 6.297333 8.779849 4.057015 5.236694 19 C 8.189748 11.511113 12.200382 7.932409 9.008905 20 C 3.981862 7.574936 9.461141 4.720296 5.919164 21 C 4.704470 8.651367 10.793834 6.030684 6.884437 22 C 6.078554 9.876300 11.579546 6.911938 7.784623 23 C 6.764100 10.152851 11.168876 6.719913 7.844209 24 C 6.289957 9.255529 9.884171 5.571624 7.007806 25 C 4.972702 7.939189 8.960804 4.440960 5.998756 26 C 5.247209 2.379052 3.625400 2.349969 2.985495 27 C 6.422672 3.629743 2.350005 2.636665 3.581661 28 C 7.600068 4.087296 1.341356 4.023538 4.594067 29 C 7.835821 3.621490 2.352051 4.934770 5.084815 30 C 6.908018 2.348022 3.611057 4.787698 4.681656 31 C 5.575113 1.357954 4.070969 3.677108 3.673843 32 H 7.899587 6.962776 6.646009 4.665161 3.118336 33 H 6.783963 3.492991 4.684329 4.141807 2.136724 34 H 4.131817 4.777610 5.740653 0.974871 3.121066 35 H 2.848775 2.256508 6.239798 3.357774 4.123825 36 H 2.454879 7.189551 10.613478 6.027705 6.750920 37 H 4.430309 8.649247 11.312476 6.527730 7.123560 38 H 6.783533 10.735181 12.616866 7.930517 8.622821 39 H 7.116140 9.707319 9.733887 5.768049 7.352815 40 H 4.905953 7.327970 7.972872 3.603981 5.529662 41 H 6.566042 4.516081 2.597020 2.234524 3.670540 42 H 8.875175 4.510982 2.592020 5.978594 6.048022 43 H 7.342988 2.557700 4.511990 5.757631 5.425777 44 H 4.146864 2.310350 6.075970 3.361125 2.076674 45 H 3.446599 3.824460 6.738910 2.745754 2.037291 46 H 4.228039 4.648499 5.551534 2.575336 5.108327 47 H 3.523783 4.388865 6.639206 3.918399 5.933104 48 H 4.643230 3.487168 4.936374 3.313143 5.221198 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328456 6.299774 0.000000 9 N 8.972205 10.983516 7.627024 0.000000 10 C 1.321009 1.357890 5.594488 9.665312 0.000000 11 C 2.205725 1.317773 5.568858 11.132619 2.082089 12 C 2.418199 3.591946 3.338520 9.967235 3.454965 13 C 3.272284 4.321673 2.944662 9.959805 4.223062 14 C 4.572755 5.829162 2.471340 10.035140 5.664162 15 C 5.680278 6.807315 3.163454 10.343308 6.673993 16 C 4.636053 6.352234 1.302438 8.888762 5.892691 17 C 5.883633 7.934588 2.304447 7.768542 7.202810 18 C 5.085657 7.222034 1.375636 6.865741 6.376210 19 C 8.030272 10.111709 6.475304 1.168766 8.815251 20 C 5.438621 7.670076 2.454149 5.398981 6.630675 21 C 6.311433 8.576307 3.722624 4.838424 7.466166 22 C 7.026022 9.267898 4.866257 3.514997 8.056491 23 C 6.974831 9.138950 5.077310 2.599057 7.890334 24 C 6.188540 8.286841 4.238460 3.518979 7.095650 25 C 5.371233 7.513453 2.857872 4.842401 6.425906 26 C 4.015950 4.260306 4.406508 11.292348 4.595175 27 C 4.357163 4.244889 5.177654 11.458806 4.643504 28 C 5.441060 4.805724 6.533497 12.772673 5.489629 29 C 6.146253 5.339010 7.199754 13.859893 6.209534 30 C 5.909902 5.347066 6.670780 13.731538 6.172864 31 C 4.915270 4.833749 5.335866 12.512077 5.420315 32 H 2.098681 2.148337 6.199214 9.309198 1.081124 33 H 3.233185 2.146560 6.076133 12.095571 3.142761 34 H 3.103603 4.807816 1.935354 8.110862 4.177695 35 H 5.074653 6.119526 3.319231 10.937650 6.123067 36 H 6.742969 8.827900 3.347063 7.724335 8.051645 37 H 6.664711 8.908561 4.061543 5.644683 7.859118 38 H 7.841854 10.073121 5.827998 3.489051 8.843611 39 H 6.477883 8.429506 4.882430 3.496865 7.246410 40 H 5.006250 7.014087 2.507205 5.660652 6.026317 41 H 4.118186 4.243454 4.925904 10.649633 4.388012 42 H 7.088830 6.052771 8.276951 14.860481 7.027282 43 H 6.714973 6.067191 7.428455 14.642826 6.969690 44 H 3.253422 3.987913 4.074115 10.914935 4.125930 45 H 2.493441 4.192331 2.732760 9.157882 3.735562 46 H 5.545524 6.777814 2.968265 9.600752 6.505889 47 H 6.584128 7.818504 3.476981 10.546534 7.647007 48 H 6.031463 6.808028 4.164973 11.291035 6.877469 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304417 1.554896 0.000000 14 C 4.747892 2.550076 1.563654 0.000000 15 C 5.799644 3.915479 2.550959 1.532835 0.000000 16 C 5.398490 2.952436 2.506656 1.501465 2.481881 17 C 7.140040 4.728926 4.785148 3.914215 4.696164 18 C 6.566768 4.325353 4.233814 3.664256 4.351957 19 C 10.171314 8.883829 8.870288 8.898461 9.238388 20 C 7.241374 5.291222 5.235122 4.919490 5.471219 21 C 8.213120 6.310634 6.468047 6.131549 6.771443 22 C 9.070665 7.388440 7.531227 7.326567 7.879116 23 C 9.064485 7.594604 7.571120 7.521862 7.912029 24 C 8.189303 6.770060 6.549346 6.575195 6.837427 25 C 7.235104 5.579130 5.299171 5.214894 5.529851 26 C 3.193646 2.500481 1.520111 2.535430 3.005844 27 C 3.505078 3.549058 2.527362 3.634940 3.696356 28 C 4.156048 4.682151 3.803578 4.789653 4.712306 29 C 4.520881 5.038529 4.344057 5.137999 5.153584 30 C 4.277714 4.361768 3.843308 4.427350 4.681231 31 C 3.628488 3.091631 2.556930 3.118308 3.634358 32 H 3.125425 4.440466 5.149420 6.561001 7.512649 33 H 1.080963 2.858910 3.495214 4.821300 5.814953 34 H 4.215119 2.625003 1.921631 2.517503 3.105650 35 H 4.912259 2.757069 2.171611 1.093878 2.160373 36 H 8.063607 5.684187 5.844500 4.953088 5.701395 37 H 8.460382 6.448093 6.752364 6.297177 7.059291 38 H 9.903517 8.242241 8.490673 8.261701 8.866986 39 H 8.438774 7.243639 6.900778 7.053325 7.172109 40 H 6.698898 5.113005 4.592354 4.584474 4.738641 41 H 3.752538 3.784736 2.716776 3.877874 3.845717 42 H 5.346207 6.082847 5.428264 6.192956 6.127398 43 H 4.970927 5.045140 4.692796 5.099410 5.394499 44 H 2.759443 1.091476 2.191810 2.837810 4.246141 45 H 3.315837 1.091664 2.183755 2.738532 4.175289 46 H 5.931373 4.199243 2.760664 2.162458 1.092017 47 H 6.775595 4.719225 3.508384 2.175910 1.093365 48 H 5.770924 4.236021 2.811581 2.171051 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227147 1.371366 0.000000 19 C 7.729399 6.613781 5.696996 0.000000 20 C 3.589493 2.535887 1.466911 4.230227 0.000000 21 C 4.716681 3.035318 2.501080 3.718919 1.401969 22 C 5.971241 4.412379 3.772081 2.452439 2.423551 23 C 6.315905 5.208347 4.266723 1.430294 2.799937 24 C 5.529666 4.940318 3.758778 2.454166 2.423151 25 C 4.145896 3.758105 2.480771 3.721212 1.401719 26 C 3.850951 6.218257 5.724567 10.232496 6.719668 27 C 4.874085 7.224551 6.535302 10.466005 7.335732 28 C 6.135477 8.524748 7.894766 11.802115 8.721270 29 C 6.577669 8.974789 8.533205 12.849069 9.512164 30 C 5.862138 8.191627 7.934895 12.668219 9.052227 31 C 4.509279 6.818744 6.572935 11.426685 7.716754 32 H 6.666075 7.780715 6.865153 8.555580 6.899729 33 H 5.689388 7.583572 7.137567 11.106182 7.960739 34 H 2.466921 4.186188 3.162065 7.043786 3.747567 35 H 2.120462 4.265973 4.329921 9.787346 5.693281 36 H 3.493606 1.080799 2.212811 6.609888 2.938525 37 H 4.822782 2.750487 2.726348 4.587245 2.160739 38 H 6.864117 5.083325 4.650560 2.668744 3.409637 39 H 6.173783 5.880427 4.631045 2.672234 3.408906 40 H 3.759191 4.020297 2.676322 4.599040 2.149700 41 H 4.895910 7.126587 6.261003 9.700397 6.873222 42 H 7.646481 10.046820 9.613986 13.866485 10.585832 43 H 6.503854 8.747504 8.633274 13.561220 9.826209 44 H 3.391102 5.110577 4.976070 9.816864 6.080165 45 H 2.538450 3.851402 3.471618 8.059039 4.408829 46 H 2.756611 4.809192 4.181282 8.533071 5.063782 47 H 2.706577 4.537420 4.425098 9.433525 5.599393 48 H 3.435131 5.729279 5.403244 10.203180 6.511295 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788947 2.426210 1.401183 0.000000 25 C 2.415482 2.790289 2.412741 1.386619 0.000000 26 C 7.976941 9.013298 8.974453 7.878065 6.674725 27 C 8.648486 9.548070 9.309280 8.102686 7.029259 28 C 10.034898 10.933417 10.671117 9.444926 8.397346 29 C 10.789490 11.789090 11.654641 10.483104 9.352491 30 C 10.266485 11.368422 11.397111 10.317922 9.095724 31 C 8.908409 10.036138 10.125570 9.096186 7.840054 32 H 7.636239 8.050436 7.778166 7.044893 6.576383 33 H 8.968172 9.908875 9.951270 9.050383 8.016131 34 H 5.061221 5.945698 5.793749 4.687497 3.507940 35 H 6.794944 8.062330 8.387444 7.527367 6.153547 36 H 2.941142 4.260877 5.276632 5.282285 4.283314 37 H 1.085933 2.137068 3.392382 3.874555 3.402946 38 H 2.151565 1.085309 2.155611 3.407126 3.875525 39 H 3.874243 3.407449 2.155030 1.085331 2.151523 40 H 3.395964 3.875022 3.398659 2.147656 1.084778 41 H 8.202463 8.985895 8.615190 7.357776 6.387702 42 H 11.868685 12.856147 12.693040 11.502254 10.394647 43 H 10.994015 12.148800 12.261232 11.227943 9.972393 44 H 7.022122 8.176147 8.500606 7.740796 6.513874 45 H 5.322837 6.427546 6.748229 6.052182 4.866923 46 H 6.428941 7.406999 7.269910 6.099928 4.872852 47 H 6.816216 7.962847 8.093077 7.105755 5.795155 48 H 7.825807 8.918655 8.900880 7.774964 6.498057 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571877 5.487340 6.306216 7.116131 7.182159 33 H 2.989355 3.377060 3.751145 3.807240 3.456312 34 H 3.193786 3.607892 4.995348 5.875803 5.633263 35 H 2.757306 4.045224 5.007559 5.056790 4.096107 36 H 7.272309 8.299810 9.595356 10.015230 9.187458 37 H 8.270939 9.083694 10.455812 11.095141 10.447431 38 H 9.987034 10.564657 11.950344 12.776725 12.311888 39 H 8.111388 8.151110 9.439405 10.571027 10.547752 40 H 5.867419 6.110619 7.457531 8.460066 8.291968 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711104 3.937652 4.861643 4.910553 3.989984 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329326 3.690753 4.799108 5.505114 5.269621 47 H 4.014948 4.757336 5.694862 6.019852 5.451299 48 H 2.667974 3.212440 3.980574 4.301696 3.905969 31 32 33 34 35 31 C 0.000000 32 H 6.463147 0.000000 33 H 3.022504 4.157387 0.000000 34 H 4.431279 4.800478 4.800464 0.000000 35 H 2.815098 7.094878 4.787311 3.515906 0.000000 36 H 7.816801 8.576099 8.518052 5.223335 5.213520 37 H 9.067034 8.097766 9.156175 5.586780 6.807397 38 H 10.965753 8.791141 10.749884 6.966021 8.935959 39 H 9.403017 7.106064 9.316999 4.983923 8.067087 40 H 7.093234 6.252561 7.430664 2.742403 5.604612 41 H 3.370407 5.086145 3.914523 3.164245 4.529034 42 H 3.392303 7.889322 4.569425 6.930116 6.067431 43 H 2.136292 7.998611 4.032683 6.554410 4.565078 44 H 2.767162 5.160402 2.733486 3.624410 2.602139 45 H 4.082685 4.580731 3.813234 2.537411 3.037205 46 H 4.264761 7.234231 6.100334 2.667600 3.062574 47 H 4.444941 8.479171 6.765134 3.926338 2.525894 48 H 3.092704 7.761467 5.618102 3.760799 2.483257 36 37 38 39 40 36 H 0.000000 37 H 2.331027 0.000000 38 H 4.731292 2.467771 0.000000 39 H 6.296187 4.959791 4.299592 0.000000 40 H 4.746691 4.296721 4.960278 2.483308 0.000000 41 H 8.201758 8.749465 10.023451 7.304249 5.427558 42 H 11.083681 12.179710 13.847882 11.548786 9.482993 43 H 9.694091 11.090811 13.060998 11.510328 9.209496 44 H 5.999757 7.019247 8.976903 8.267953 6.087053 45 H 4.752552 5.403744 7.238232 6.643606 4.579664 46 H 5.825168 6.874964 8.440225 6.319246 3.973985 47 H 5.436771 7.019953 8.906559 7.510268 5.108390 48 H 6.733982 8.116905 9.917097 8.031196 5.642195 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423710 5.905359 4.471912 0.000000 45 H 4.544723 7.154070 6.047155 1.775763 0.000000 46 H 3.528940 6.471861 6.104951 4.763976 4.384941 47 H 4.924634 6.946447 6.032999 4.946447 4.832040 48 H 3.565915 5.209358 4.607671 4.432776 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342943 0.0740202 0.0660840 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0451485861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9907826750 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001387 -0.000009718 0.000004636 2 9 -0.000000686 -0.000001018 0.000000614 3 9 -0.000000615 0.000001480 0.000001875 4 8 -0.000002583 -0.000005779 0.000001479 5 7 -0.000002739 0.000000491 0.000000918 6 7 0.000000040 -0.000001708 0.000000563 7 7 -0.000002849 -0.000000066 0.000000837 8 7 0.000002083 -0.000001245 -0.000000540 9 7 -0.009857759 0.005781820 -0.008823483 10 6 -0.000000401 0.000000702 0.000001415 11 6 -0.000000455 0.000002430 0.000000199 12 6 0.000000570 -0.000000130 0.000000252 13 6 0.000002920 -0.000000513 -0.000000685 14 6 -0.000000255 -0.000002350 -0.000002830 15 6 -0.000003091 -0.000001394 -0.000000405 16 6 0.000008109 -0.000000946 0.000000108 17 6 -0.000006962 0.000004842 0.000001768 18 6 0.000011185 -0.000005165 0.000000699 19 6 0.009591312 -0.005625627 0.008587356 20 6 -0.000025766 0.000014430 -0.000023374 21 6 0.000019224 -0.000019690 0.000041529 22 6 -0.000128669 0.000059653 0.000057363 23 6 0.000314358 -0.000184383 0.000283012 24 6 0.000024330 0.000002664 -0.000151473 25 6 0.000042740 -0.000016294 0.000015065 26 6 0.000000603 0.000001130 -0.000000228 27 6 0.000000746 -0.000000208 0.000000504 28 6 0.000002736 0.000000326 -0.000000671 29 6 0.000000267 0.000000501 0.000000317 30 6 0.000000647 -0.000000119 -0.000000182 31 6 0.000000763 -0.000000323 -0.000000631 32 1 -0.000001267 0.000001187 0.000001263 33 1 -0.000000802 0.000000687 0.000000572 34 1 0.000003714 0.000005761 -0.000001858 35 1 0.000002081 0.000003147 0.000001401 36 1 -0.000001420 -0.000000234 0.000000108 37 1 0.000002435 -0.000003812 0.000003503 38 1 0.000001908 -0.000001342 -0.000005218 39 1 -0.000003582 0.000002160 0.000004365 40 1 0.000004419 -0.000002262 0.000001947 41 1 0.000001011 0.000000995 0.000000139 42 1 0.000000872 0.000000572 0.000000318 43 1 0.000000389 -0.000000212 -0.000000220 44 1 -0.000000637 -0.000000772 -0.000001419 45 1 -0.000001033 0.000001364 0.000000637 46 1 0.000001056 -0.000000237 -0.000000396 47 1 0.000000955 -0.000000841 -0.000001525 48 1 0.000001485 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857759 RMS 0.001679346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437977 RMS 0.000895804 Search for a local minimum. Step number 231 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313813 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95489 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63004 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93034 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89468 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98112 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07667 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09092 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D2 -3.14025 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10445 -0.00000 0.00000 -0.00000 -0.00000 -3.10445 D5 1.19019 -0.00000 0.00000 -0.00001 -0.00001 1.19018 D6 -0.92788 -0.00000 0.00000 -0.00001 -0.00001 -0.92789 D7 -3.03137 -0.00000 0.00000 -0.00001 -0.00001 -3.03138 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03826 D13 0.10628 0.00000 0.00000 0.00000 0.00000 0.10628 D14 -1.58760 0.00000 0.00000 0.00000 0.00000 -1.58759 D15 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 D16 0.50315 0.00000 0.00000 0.00001 0.00001 0.50316 D17 1.42471 0.00000 0.00000 0.00000 0.00000 1.42471 D18 -0.71546 0.00000 0.00000 0.00000 0.00000 -0.71545 D19 -2.76772 0.00000 0.00000 0.00000 0.00000 -2.76772 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88152 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16125 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09739 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08685 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08385 D61 -1.10009 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33684 0.00000 0.00000 0.00002 0.00002 2.33686 D64 -0.80238 0.00000 0.00000 0.00001 0.00001 -0.80237 D65 -1.81463 0.00001 0.00000 0.00002 0.00002 -1.81461 D66 1.32934 0.00000 0.00000 0.00001 0.00001 1.32935 D67 0.27428 0.00000 0.00000 0.00002 0.00002 0.27430 D68 -2.86494 0.00000 0.00000 0.00001 0.00001 -2.86493 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84735 0.00001 0.00000 0.00002 0.00002 2.84737 D74 -0.29371 0.00001 0.00000 0.00002 0.00002 -0.29368 D75 -0.30900 0.00001 0.00000 0.00002 0.00002 -0.30898 D76 2.83313 0.00001 0.00000 0.00002 0.00002 2.83315 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033037 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997833 7.961499 6.676939 2 9 0 -2.063489 10.764243 2.812959 3 9 0 2.428343 9.543373 0.019559 4 8 0 1.047454 8.399249 4.456482 5 7 0 1.089037 11.116192 5.117646 6 7 0 2.051887 10.814688 6.012624 7 7 0 2.795541 12.356386 4.528950 8 7 0 -0.522234 7.364901 6.469259 9 7 0 3.799298 4.343085 11.942374 10 6 0 3.048892 11.586460 5.618396 11 6 0 1.553618 12.025741 4.237710 12 6 0 -0.155994 10.396319 5.119380 13 6 0 -0.093561 9.161796 4.176109 14 6 0 -1.385872 8.298920 4.350470 15 6 0 -1.353938 7.072821 3.431097 16 6 0 -1.511395 7.857986 5.780233 17 6 0 -2.202753 7.295152 8.044555 18 6 0 -0.884875 7.047101 7.757615 19 6 0 3.019406 4.800505 11.244233 20 6 0 0.116496 6.480612 8.667604 21 6 0 -0.085863 6.464315 10.054870 22 6 0 0.860848 5.912410 10.902949 23 6 0 2.040230 5.370322 10.372322 24 6 0 2.257736 5.392444 8.988097 25 6 0 1.302352 5.943453 8.147776 26 6 0 0.035847 9.647304 2.741442 27 6 0 1.180524 9.352392 2.001724 28 6 0 1.317552 9.841260 0.709945 29 6 0 0.344357 10.629990 0.111207 30 6 0 -0.802759 10.931851 0.839207 31 6 0 -0.936565 10.439841 2.128232 32 1 0 3.994280 11.598684 6.142725 33 1 0 0.957673 12.408564 3.421145 34 1 0 0.911127 8.008085 5.338957 35 1 0 -2.250444 8.920803 4.100772 36 1 0 -2.741069 7.099503 8.961108 37 1 0 -0.982261 6.907183 10.478640 38 1 0 0.703151 5.904803 11.976703 39 1 0 3.173886 4.975299 8.582411 40 1 0 1.462670 5.958160 7.075013 41 1 0 1.963319 8.752426 2.449096 42 1 0 0.488742 10.996699 -0.899328 43 1 0 -1.595931 11.543659 0.422194 44 1 0 -0.966083 11.065343 4.823602 45 1 0 -0.324360 10.071489 6.147907 46 1 0 -0.460674 6.479314 3.636839 47 1 0 -2.237310 6.447716 3.587125 48 1 0 -1.328357 7.382671 2.383079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864023 0.000000 3 F 8.733065 5.428642 0.000000 4 O 4.635343 4.239378 4.785620 0.000000 5 N 5.393144 3.920953 5.500726 2.796543 0.000000 6 N 5.837952 5.213130 6.137980 3.043816 1.348692 7 N 7.582353 5.393488 5.327521 4.326661 2.190160 8 N 2.554927 5.224895 7.419587 2.754101 4.300609 9 N 9.328382 12.607528 13.079603 8.947832 9.989865 10 C 7.129077 5.889223 5.992183 3.938796 2.076760 11 C 6.571424 4.087145 4.971931 3.668176 1.348110 12 C 4.053442 3.015540 5.780526 2.424048 1.438167 13 C 4.016175 2.882122 4.876731 1.400715 2.470768 14 C 2.850391 2.983441 5.903701 2.437700 3.827631 15 C 3.745348 3.809482 5.661083 2.928738 5.016117 16 C 1.739050 4.189970 7.179653 2.931380 4.221040 17 C 1.716550 6.278820 9.534260 4.965596 5.831212 18 C 2.543340 6.297293 8.779881 4.057054 5.236724 19 C 8.188969 11.510359 12.199896 7.931779 9.008290 20 C 3.981811 7.574873 9.461175 4.720318 5.919176 21 C 4.704418 8.651339 10.793947 6.030782 6.884514 22 C 6.078433 9.876233 11.579685 6.912028 7.784674 23 C 6.764032 10.152776 11.168916 6.719908 7.844196 24 C 6.289873 9.255352 9.884027 5.571462 7.007677 25 C 4.972672 7.939092 8.960759 4.440897 5.998702 26 C 5.247217 2.379049 3.625395 2.349968 2.985497 27 C 6.422686 3.629744 2.350001 2.636669 3.581666 28 C 7.600071 4.087298 1.341352 4.023542 4.594073 29 C 7.835810 3.621492 2.352049 4.934771 5.084819 30 C 6.907999 2.348026 3.611055 4.787697 4.681657 31 C 5.575101 1.357956 4.070965 3.677104 3.673842 32 H 7.899629 6.962772 6.646023 4.665146 3.118336 33 H 6.783997 3.493007 4.684333 4.141811 2.136726 34 H 4.131868 4.777594 5.740649 0.974862 3.121051 35 H 2.848770 2.256477 6.239787 3.357778 4.123821 36 H 2.454870 7.189518 10.613511 6.027761 6.750978 37 H 4.430241 8.649198 11.312563 6.527817 7.123643 38 H 6.783419 10.735113 12.617003 7.930607 8.622885 39 H 7.116062 9.707139 9.733734 5.767880 7.352671 40 H 4.905907 7.327847 7.972811 3.603891 5.529574 41 H 6.566069 4.516081 2.597016 2.234534 3.670548 42 H 8.875161 4.510986 2.592019 5.978596 6.048026 43 H 7.342959 2.557705 4.511988 5.757628 5.425777 44 H 4.146892 2.310335 6.075965 3.361126 2.076672 45 H 3.446650 3.824442 6.738912 2.745757 2.037286 46 H 4.228033 4.648484 5.551539 2.575347 5.108330 47 H 3.523760 4.388844 6.639197 3.918410 5.933107 48 H 4.643214 3.487154 4.936360 3.313142 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328470 6.299790 0.000000 9 N 8.949694 10.962636 7.600131 0.000000 10 C 1.321009 1.357891 5.594503 9.644806 0.000000 11 C 2.205730 1.317771 5.568878 11.109821 2.082092 12 C 2.418193 3.591939 3.338533 9.941792 3.454959 13 C 3.272276 4.321668 2.944678 9.934244 4.223055 14 C 4.572750 5.829160 2.471342 10.008578 5.664158 15 C 5.680273 6.807313 3.163459 10.317419 6.673988 16 C 4.636062 6.352245 1.302432 8.861714 5.892701 17 C 5.883693 7.934640 2.304467 7.741596 7.202871 18 C 5.085694 7.222068 1.375633 6.838522 6.376250 19 C 8.029708 10.111206 6.474543 1.142307 8.814765 20 C 5.438647 7.670102 2.454112 5.371794 6.630709 21 C 6.311535 8.576409 3.722644 4.812148 7.466281 22 C 7.026107 9.267995 4.866236 3.489653 8.056605 23 C 6.974828 9.138960 5.077250 2.571886 7.890347 24 C 6.188420 8.286719 4.238321 3.493611 7.095536 25 C 5.371183 7.513404 2.857805 4.816107 6.425861 26 C 4.015948 4.260308 4.406522 11.267451 4.595175 27 C 4.357167 4.244895 5.177681 11.435369 4.643509 28 C 5.441068 4.805737 6.533519 12.749763 5.489641 29 C 6.146260 5.339026 7.199765 13.836124 6.209548 30 C 5.909905 5.347080 6.670780 13.706607 6.172874 31 C 4.915268 4.833757 5.335864 12.486641 5.420318 32 H 2.098681 2.148339 6.199229 9.290730 1.081124 33 H 3.233189 2.146558 6.076155 12.072205 3.142764 34 H 3.103576 4.807791 1.935405 8.085721 4.177666 35 H 5.074646 6.119520 3.319227 10.910801 6.123060 36 H 6.743040 8.827961 3.347084 7.698195 8.051717 37 H 6.664829 8.908671 4.061559 5.619647 7.859249 38 H 7.841957 10.073235 5.827983 3.467892 8.843743 39 H 6.477743 8.429362 4.882306 3.475656 7.246272 40 H 5.006168 7.014007 2.507130 5.635556 6.026242 41 H 4.118192 4.243455 4.925943 10.627109 4.388015 42 H 7.088839 6.052790 8.276963 14.837105 7.027298 43 H 6.714975 6.067206 7.428448 14.617500 6.969701 44 H 3.253421 3.987910 4.074120 10.889192 4.125928 45 H 2.493431 4.192321 2.732772 9.132087 3.735551 46 H 5.545520 6.777815 2.968276 9.575633 6.505886 47 H 6.584126 7.818504 3.476983 10.520470 7.647005 48 H 6.031451 6.808021 4.164976 11.265525 6.877458 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304418 1.554897 0.000000 14 C 4.747896 2.550080 1.563658 0.000000 15 C 5.799649 3.915483 2.550963 1.532836 0.000000 16 C 5.398506 2.952452 2.506669 1.501466 2.481877 17 C 7.140089 4.728965 4.785178 3.914219 4.696160 18 C 6.566799 4.325369 4.233828 3.664245 4.351947 19 C 10.170739 8.883137 8.869599 8.897716 9.237675 20 C 7.241391 5.291211 5.235112 4.919452 5.471188 21 C 8.213204 6.310677 6.468098 6.131556 6.771459 22 C 9.070731 7.388443 7.531254 7.326539 7.879112 23 C 9.064483 7.594567 7.571089 7.521806 7.911983 24 C 8.189175 6.769921 6.549186 6.575034 6.837258 25 C 7.235053 5.579066 5.299099 5.214817 5.529775 26 C 3.193652 2.500483 1.520110 2.535428 3.005842 27 C 3.505087 3.549062 2.527364 3.634941 3.696356 28 C 4.156058 4.682152 3.803578 4.789649 4.712301 29 C 4.520892 5.038527 4.344053 5.137989 5.153574 30 C 4.277725 4.361763 3.843302 4.427337 4.681218 31 C 3.628497 3.091626 2.556923 3.118295 3.634347 32 H 3.125426 4.440460 5.149412 6.560995 7.512642 33 H 1.080964 2.858913 3.495221 4.821309 5.814963 34 H 4.215104 2.624999 1.921630 2.517518 3.105666 35 H 4.912258 2.757069 2.171612 1.093878 2.160376 36 H 8.063662 5.684231 5.844533 4.953094 5.701391 37 H 8.460468 6.448136 6.752404 6.297166 7.059280 38 H 9.903595 8.242253 8.490702 8.261673 8.866976 39 H 8.438628 7.243490 6.900613 7.053168 7.171947 40 H 6.698814 5.112909 4.592253 4.584374 4.738552 41 H 3.752544 3.784744 2.716784 3.877883 3.845724 42 H 5.346219 6.082844 5.428260 6.192945 6.127387 43 H 4.970938 5.045132 4.692789 5.099393 5.394483 44 H 2.759444 1.091477 2.191810 2.837811 4.246143 45 H 3.315834 1.091664 2.183758 2.738538 4.175296 46 H 5.931380 4.199248 2.760669 2.162459 1.092017 47 H 6.775601 4.719232 3.508389 2.175913 1.093365 48 H 5.770923 4.236019 2.811578 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227129 1.371374 0.000000 19 C 7.728625 6.613029 5.696236 0.000000 20 C 3.589443 2.535859 1.466879 4.229499 0.000000 21 C 4.716671 3.035273 2.501088 3.718272 1.402042 22 C 5.971183 4.412261 3.772028 2.451974 2.423568 23 C 6.315837 5.208299 4.266675 1.429582 2.799921 24 C 5.529524 4.940297 3.758720 2.453708 2.423166 25 C 4.145826 3.758126 2.480772 3.720571 1.401790 26 C 3.850956 6.218276 5.724577 10.231839 6.719661 27 C 4.874095 7.224584 6.535329 10.465426 7.335751 28 C 6.135482 8.524772 7.894788 11.801557 8.721287 29 C 6.577665 8.974794 8.533210 12.848465 9.512161 30 C 5.862128 8.191618 7.934885 12.667553 9.052202 31 C 4.509270 6.818738 6.572923 11.425992 7.716724 32 H 6.666084 7.780782 6.865197 8.555174 6.899774 33 H 5.689407 7.583614 7.137594 11.105585 7.960750 34 H 2.466955 4.186261 3.162123 7.043131 3.747600 35 H 2.120462 4.265963 4.329900 9.786582 5.693232 36 H 3.493617 1.080801 2.212825 6.609170 2.938511 37 H 4.822762 2.750434 2.726359 4.586673 2.160805 38 H 6.864064 5.083221 4.650524 2.668525 3.409671 39 H 6.173649 5.880413 4.631003 2.672024 3.408938 40 H 3.759103 4.020309 2.676323 4.598476 2.149764 41 H 4.895931 7.126638 6.261049 9.699868 6.873263 42 H 7.646477 10.046823 9.613991 13.865899 10.585831 43 H 6.503838 8.747482 8.633252 13.560530 9.826171 44 H 3.391112 5.110599 4.976072 9.816150 6.080138 45 H 2.538471 3.851452 3.471637 8.058324 4.408812 46 H 2.756608 4.809199 4.181283 8.532397 5.063766 47 H 2.706573 4.537403 4.425080 9.432797 5.599353 48 H 3.435125 5.729271 5.403233 10.202484 6.511265 21 22 23 24 25 21 C 0.000000 22 C 1.385677 0.000000 23 C 2.412026 1.402271 0.000000 24 C 2.789152 2.426586 1.401384 0.000000 25 C 2.415667 2.790496 2.412788 1.386545 0.000000 26 C 7.976996 9.013338 8.974433 7.877901 6.674653 27 C 8.648577 9.548166 9.309290 8.102529 7.029201 28 C 10.034987 10.933517 10.671134 9.444772 8.397290 29 C 10.789550 11.789149 11.654638 10.482943 9.352424 30 C 10.266512 11.368433 11.397082 10.317755 9.095647 31 C 8.908428 10.036134 10.125530 9.096017 7.839973 32 H 7.636373 8.050580 7.778193 7.044795 6.576347 33 H 8.968243 9.908925 9.951263 9.050252 8.016078 34 H 5.061329 5.945788 5.793741 4.687340 3.507881 35 H 6.794926 8.062268 8.387379 7.527213 6.153471 36 H 2.941071 4.260721 5.276591 5.282313 4.283365 37 H 1.085929 2.136976 3.392447 3.874756 3.403110 38 H 2.151520 1.085299 2.155803 3.407494 3.875721 39 H 3.874438 3.407817 2.155226 1.085321 2.151480 40 H 3.396129 3.875226 3.398731 2.147569 1.084776 41 H 8.202586 8.986032 8.615223 7.357629 6.387658 42 H 11.868747 12.856213 12.693043 11.502095 10.394583 43 H 10.994021 12.148784 12.261191 11.227773 9.972310 44 H 7.022137 8.176115 8.500557 7.740659 6.513807 45 H 5.322870 6.427525 6.748180 6.052054 4.866863 46 H 6.428984 7.407034 7.269877 6.099754 4.872778 47 H 6.816210 7.962814 8.093023 7.105599 5.795087 48 H 7.825826 8.918659 8.900839 7.774788 6.497978 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571876 5.487344 6.306228 7.116145 7.182169 33 H 2.989368 3.377071 3.751156 3.807253 3.456329 34 H 3.193781 3.607889 4.995345 5.875797 5.633255 35 H 2.757300 4.045221 5.007549 5.056772 4.096085 36 H 7.272330 8.299845 9.595381 10.015235 9.187448 37 H 8.270975 9.083765 10.455877 11.095174 10.447432 38 H 9.987074 10.564751 11.950441 12.776781 12.311896 39 H 8.111217 8.150944 9.439242 10.570860 10.547579 40 H 5.867320 6.110539 7.457455 8.459978 8.291867 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711105 3.937654 4.861640 4.910546 3.989975 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329328 3.690759 4.799112 5.505113 5.269616 47 H 4.014945 4.757334 5.694854 6.019837 5.451280 48 H 2.667965 3.212432 3.980563 4.301681 3.905954 31 32 33 34 35 31 C 0.000000 32 H 6.463149 0.000000 33 H 3.022521 4.157389 0.000000 34 H 4.431270 4.800446 4.800457 0.000000 35 H 2.815079 7.094871 4.787315 3.515918 0.000000 36 H 7.816795 8.576178 8.518099 5.223412 5.213512 37 H 9.067032 8.097919 9.156242 5.586881 6.807359 38 H 10.965748 8.791309 10.749942 6.966112 8.935897 39 H 9.402843 7.105937 9.316850 4.983761 8.066935 40 H 7.093126 6.252498 7.430578 2.742314 5.604514 41 H 3.370408 5.086146 3.914531 3.164246 4.529038 42 H 3.392302 7.889341 4.569437 6.930110 6.067412 43 H 2.136292 7.998622 4.032699 6.554401 4.565052 44 H 2.767155 5.160401 2.733490 3.624407 2.602137 45 H 4.082679 4.580720 3.813235 2.537413 3.037209 46 H 4.264756 7.234226 6.100347 2.667617 3.062577 47 H 4.444927 8.479167 6.765145 3.926362 2.525899 48 H 3.092691 7.761455 5.618107 3.760804 2.483257 36 37 38 39 40 36 H 0.000000 37 H 2.330943 0.000000 38 H 4.731150 2.467706 0.000000 39 H 6.296217 4.959982 4.299968 0.000000 40 H 4.746729 4.296860 4.960471 2.483249 0.000000 41 H 8.201812 8.749568 10.023586 7.304089 5.427494 42 H 11.083682 12.179743 13.847944 11.548621 9.482908 43 H 9.694066 11.090789 13.060978 11.510154 9.209389 44 H 5.999784 7.019259 8.976879 8.267806 6.086954 45 H 4.752608 5.403787 7.238226 6.643470 4.579572 46 H 5.825176 6.874981 8.440254 6.319080 3.973902 47 H 5.436753 7.019916 8.906519 7.510122 5.108315 48 H 6.733974 8.116895 9.917094 8.031025 5.642102 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423716 5.905350 4.471900 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528954 6.471860 6.104944 4.763980 4.384948 47 H 4.924641 6.946429 6.032976 4.946450 4.832051 48 H 3.565911 5.209342 4.607655 4.432772 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344408 0.0740745 0.0661367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9316371670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8772903119 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002605 0.000006101 -0.000028457 2 9 0.000002175 0.000000872 -0.000004348 3 9 0.000007253 -0.000000186 -0.000003853 4 8 0.000002020 0.000004595 -0.000012699 5 7 0.000004345 0.000002953 0.000001906 6 7 -0.000001120 0.000003092 -0.000004319 7 7 0.000005669 0.000004025 0.000001145 8 7 -0.000005747 0.000011547 0.000003837 9 7 0.035485874 -0.020807612 0.031761775 10 6 -0.000003278 0.000001178 -0.000000912 11 6 -0.000004196 -0.000003161 0.000004409 12 6 -0.000005691 -0.000003986 0.000002103 13 6 -0.000001707 -0.000009870 0.000001672 14 6 0.000001321 -0.000005882 -0.000000217 15 6 -0.000001200 0.000004246 -0.000003562 16 6 -0.000023763 0.000007498 -0.000000422 17 6 0.000028389 -0.000007524 -0.000005362 18 6 -0.000042151 0.000007797 -0.000007181 19 6 -0.034529437 0.020250614 -0.030907297 20 6 0.000093192 -0.000048800 0.000083873 21 6 -0.000079067 0.000052604 -0.000152727 22 6 0.000461040 -0.000213978 -0.000206615 23 6 -0.001132815 0.000663705 -0.001017759 24 6 -0.000087332 -0.000008582 0.000546419 25 6 -0.000144771 0.000077210 -0.000052233 26 6 0.000003810 0.000001585 0.000002977 27 6 -0.000000545 0.000001784 -0.000001071 28 6 -0.000005960 0.000002345 0.000004211 29 6 0.000002177 -0.000000095 -0.000000475 30 6 -0.000000408 0.000000351 0.000000142 31 6 -0.000001865 -0.000000116 0.000001186 32 1 -0.000001032 0.000001216 0.000001179 33 1 -0.000000957 0.000000036 0.000000798 34 1 -0.000005377 -0.000005019 0.000014716 35 1 0.000002599 0.000001688 0.000001242 36 1 0.000003227 -0.000001633 -0.000003875 37 1 -0.000013670 0.000006724 -0.000014417 38 1 -0.000011197 0.000002315 0.000018189 39 1 0.000014694 -0.000004094 -0.000013662 40 1 -0.000014710 0.000006756 -0.000006582 41 1 -0.000000014 0.000000603 0.000001804 42 1 0.000000881 0.000000629 0.000000002 43 1 0.000000206 -0.000000159 -0.000000371 44 1 0.000000085 -0.000000374 -0.000000999 45 1 -0.000002229 -0.000001638 -0.000001589 46 1 0.000000903 -0.000000371 0.000000814 47 1 0.000001231 0.000000601 0.000000397 48 1 0.000001753 -0.000001589 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035485874 RMS 0.006045027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971403 RMS 0.003224563 Search for a local minimum. Step number 232 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313777 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24384 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95489 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89468 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15489 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07667 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09092 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00843 D4 -3.10445 0.00000 0.00000 0.00000 0.00000 -3.10445 D5 1.19018 0.00000 0.00000 0.00000 0.00000 1.19018 D6 -0.92789 0.00000 0.00000 0.00000 0.00000 -0.92789 D7 -3.03138 -0.00000 0.00000 -0.00000 -0.00000 -3.03138 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10628 -0.00000 0.00000 -0.00000 -0.00000 0.10628 D14 -1.58759 0.00000 0.00000 0.00000 0.00000 -1.58759 D15 2.55542 0.00000 0.00000 0.00000 0.00000 2.55542 D16 0.50316 0.00000 0.00000 0.00000 0.00000 0.50316 D17 1.42471 0.00000 0.00000 0.00000 0.00000 1.42472 D18 -0.71545 0.00000 0.00000 0.00000 0.00000 -0.71545 D19 -2.76772 0.00000 0.00000 0.00000 0.00000 -2.76772 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88152 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16125 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 0.00000 0.00000 0.00000 0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06773 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99814 D55 3.09739 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08685 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08385 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33686 0.00001 0.00000 0.00001 0.00001 2.33686 D64 -0.80237 0.00001 0.00000 0.00001 0.00001 -0.80236 D65 -1.81461 0.00000 0.00000 0.00000 0.00000 -1.81460 D66 1.32935 0.00000 0.00000 0.00000 0.00000 1.32935 D67 0.27430 0.00001 0.00000 0.00001 0.00001 0.27430 D68 -2.86493 0.00001 0.00000 0.00001 0.00001 -2.86493 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01431 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84737 -0.00000 0.00000 -0.00000 -0.00000 2.84737 D74 -0.29368 -0.00000 0.00000 -0.00000 -0.00000 -0.29369 D75 -0.30898 0.00000 0.00000 0.00000 0.00000 -0.30898 D76 2.83315 0.00000 0.00000 0.00000 0.00000 2.83315 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998389 7.961952 6.676323 2 9 0 -2.063561 10.764639 2.812366 3 9 0 2.428440 9.543427 0.019383 4 8 0 1.047072 8.399420 4.456182 5 7 0 1.088792 11.116369 5.117337 6 7 0 2.051551 10.814808 6.012392 7 7 0 2.795426 12.356450 4.528770 8 7 0 -0.522815 7.365208 6.468827 9 7 0 3.816791 4.332294 11.958886 10 6 0 3.048637 11.586513 5.618240 11 6 0 1.553503 12.025883 4.237435 12 6 0 -0.156291 10.396577 5.118970 13 6 0 -0.093864 9.162047 4.175710 14 6 0 -1.386245 8.299261 4.349968 15 6 0 -1.354318 7.073157 3.430602 16 6 0 -1.511904 7.858348 5.779724 17 6 0 -2.203425 7.295561 8.044001 18 6 0 -0.885547 7.047430 7.757166 19 6 0 3.018898 4.800342 11.244524 20 6 0 0.115754 6.480879 8.667244 21 6 0 -0.086639 6.464577 10.054431 22 6 0 0.860091 5.912574 10.902551 23 6 0 2.039323 5.370489 10.372110 24 6 0 2.256867 5.392600 8.988095 25 6 0 1.301575 5.943664 8.147585 26 6 0 0.035701 9.647543 2.741052 27 6 0 1.180423 9.352547 2.001438 28 6 0 1.317605 9.841399 0.709669 29 6 0 0.344522 10.630196 0.110838 30 6 0 -0.802639 10.932143 0.838733 31 6 0 -0.936598 10.440149 2.127748 32 1 0 3.993984 11.598678 6.142645 33 1 0 0.957647 12.408739 3.420821 34 1 0 0.910635 8.008268 5.338655 35 1 0 -2.250755 8.921198 4.100198 36 1 0 -2.741813 7.099947 8.960517 37 1 0 -0.983033 6.907489 10.478175 38 1 0 0.702334 5.904976 11.976306 39 1 0 3.173036 4.975395 8.582488 40 1 0 1.462005 5.958335 7.074836 41 1 0 1.963134 8.752527 2.448885 42 1 0 0.489025 10.996889 -0.899686 43 1 0 -1.595728 11.544006 0.421645 44 1 0 -0.966309 11.065656 4.823122 45 1 0 -0.324767 10.071761 6.147484 46 1 0 -0.461110 6.479592 3.636418 47 1 0 -2.237745 6.448113 3.586565 48 1 0 -1.328635 7.382998 2.382582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864064 0.000000 3 F 8.733063 5.428644 0.000000 4 O 4.635316 4.239390 4.785616 0.000000 5 N 5.393128 3.920961 5.500721 2.796548 0.000000 6 N 5.837935 5.213140 6.137964 3.043824 1.348691 7 N 7.582341 5.393483 5.327508 4.326673 2.190163 8 N 2.554921 5.224914 7.419560 2.754066 4.300582 9 N 9.355564 12.633781 13.100960 8.972370 10.013613 10 C 7.129061 5.889225 5.992165 3.938807 2.076760 11 C 6.571409 4.087139 4.971927 3.668181 1.348110 12 C 4.053427 3.015555 5.780527 2.424048 1.438170 13 C 4.016162 2.882137 4.876733 1.400714 2.470771 14 C 2.850388 2.983465 5.903705 2.437692 3.827631 15 C 3.745347 3.809498 5.661087 2.928731 5.016116 16 C 1.739040 4.189996 7.179647 2.931362 4.221028 17 C 1.716564 6.278859 9.534232 4.965549 5.831177 18 C 2.543358 6.297333 8.779852 4.057017 5.236695 19 C 8.189749 11.511104 12.200381 7.932405 9.008880 20 C 3.981863 7.574933 9.461143 4.720296 5.919157 21 C 4.704470 8.651374 10.793847 6.030697 6.884454 22 C 6.078554 9.876303 11.579557 6.911948 7.784631 23 C 6.764101 10.152844 11.168876 6.719910 7.844188 24 C 6.289958 9.255513 9.884159 5.571607 7.007760 25 C 4.972704 7.939175 8.960791 4.440941 5.998713 26 C 5.247216 2.379052 3.625400 2.349969 2.985494 27 C 6.422676 3.629743 2.350005 2.636665 3.581660 28 C 7.600072 4.087296 1.341356 4.023538 4.594066 29 C 7.835826 3.621490 2.352051 4.934770 5.084814 30 C 6.908025 2.348022 3.611057 4.787698 4.681656 31 C 5.575121 1.357954 4.070969 3.677108 3.673842 32 H 7.899612 6.962774 6.646000 4.665158 3.118336 33 H 6.783983 3.492990 4.684338 4.141813 2.136724 34 H 4.131824 4.777610 5.740653 0.974871 3.121059 35 H 2.848777 2.256508 6.239799 3.357774 4.123824 36 H 2.454878 7.189558 10.613481 6.027711 6.750941 37 H 4.430308 8.649264 11.312499 6.527754 7.123602 38 H 6.783533 10.735189 12.616884 7.930533 8.622843 39 H 7.116142 9.707296 9.733864 5.768021 7.352748 40 H 4.905956 7.327947 7.972847 3.603943 5.529593 41 H 6.566046 4.516081 2.597020 2.234524 3.670540 42 H 8.875179 4.510982 2.592020 5.978594 6.048021 43 H 7.342995 2.557700 4.511990 5.757631 5.425776 44 H 4.146888 2.310349 6.075970 3.361125 2.076674 45 H 3.446624 3.824460 6.738910 2.745755 2.037291 46 H 4.228025 4.648498 5.551534 2.575338 5.108328 47 H 3.523761 4.388863 6.639205 3.918400 5.933104 48 H 4.643218 3.487166 4.936373 3.313143 5.221197 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328445 6.299766 0.000000 9 N 8.972172 10.983483 7.627025 0.000000 10 C 1.321009 1.357890 5.594478 9.665276 0.000000 11 C 2.205725 1.317773 5.568850 11.132592 2.082089 12 C 2.418199 3.591946 3.338510 9.967215 3.454965 13 C 3.272281 4.321673 2.944658 9.959797 4.223060 14 C 4.572753 5.829162 2.471342 10.035141 5.664161 15 C 5.680276 6.807315 3.163463 10.343323 6.673991 16 C 4.636055 6.352236 1.302438 8.888762 5.892693 17 C 5.883652 7.934606 2.304446 7.768543 7.202829 18 C 5.085659 7.222036 1.375636 6.865741 6.376213 19 C 8.030241 10.111680 6.475304 1.168766 8.815218 20 C 5.438612 7.670069 2.454149 5.398981 6.630667 21 C 6.311454 8.576328 3.722626 4.838424 7.466189 22 C 7.026032 9.267909 4.866259 3.514997 8.056504 23 C 6.974805 9.138927 5.077310 2.599057 7.890308 24 C 6.188482 8.286787 4.238458 3.518979 7.095589 25 C 5.371179 7.513404 2.857869 4.842401 6.425851 26 C 4.015945 4.260304 4.406506 11.292341 4.595171 27 C 4.357158 4.244888 5.177654 11.458802 4.643499 28 C 5.441055 4.805723 6.533496 12.772669 5.489624 29 C 6.146248 5.339008 7.199753 13.859887 6.209530 30 C 5.909899 5.347064 6.670778 13.731531 6.172861 31 C 4.915267 4.833748 5.335863 12.512069 5.420312 32 H 2.098681 2.148337 6.199204 9.309157 1.081124 33 H 3.233185 2.146560 6.076127 12.095546 3.142761 34 H 3.103591 4.807810 1.935354 8.110856 4.177686 35 H 5.074651 6.119525 3.319229 10.937648 6.123065 36 H 6.742994 8.827923 3.347063 7.724338 8.051670 37 H 6.664762 8.908611 4.061548 5.644683 7.859173 38 H 7.841882 10.073150 5.828001 3.489051 8.843642 39 H 6.477799 8.429425 4.882426 3.496865 7.246318 40 H 5.006165 7.014010 2.507200 5.660652 6.026231 41 H 4.118180 4.243454 4.925904 10.649630 4.388007 42 H 7.088826 6.052770 8.276950 14.860475 7.027277 43 H 6.714970 6.067188 7.428453 14.642817 6.969687 44 H 3.253424 3.987913 4.074106 10.914914 4.125930 45 H 2.493443 4.192332 2.732748 9.157860 3.735563 46 H 5.545522 6.777815 2.968276 9.600771 6.505888 47 H 6.584127 7.818505 3.476993 10.546556 7.647006 48 H 6.031459 6.808027 4.164980 11.291049 6.877465 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304418 1.554896 0.000000 14 C 4.747893 2.550076 1.563654 0.000000 15 C 5.799646 3.915479 2.550959 1.532835 0.000000 16 C 5.398492 2.952438 2.506657 1.501466 2.481881 17 C 7.140056 4.728940 4.785154 3.914215 4.696158 18 C 6.566770 4.325353 4.233815 3.664257 4.351960 19 C 10.171289 8.883811 8.870281 8.898462 9.238403 20 C 7.241368 5.291215 5.235120 4.919491 5.471227 21 C 8.213138 6.310646 6.468057 6.131553 6.771447 22 C 9.070674 7.388445 7.531234 7.326571 7.879123 23 C 9.064465 7.594588 7.571114 7.521863 7.912043 24 C 8.189257 6.770026 6.549329 6.575193 6.837445 25 C 7.235062 5.579097 5.299153 5.214893 5.529869 26 C 3.193647 2.500481 1.520111 2.535430 3.005844 27 C 3.505081 3.549058 2.527362 3.634940 3.696355 28 C 4.156050 4.682151 3.803578 4.789653 4.712305 29 C 4.520882 5.038529 4.344057 5.137999 5.153583 30 C 4.277714 4.361768 3.843308 4.427350 4.681229 31 C 3.628488 3.091631 2.556930 3.118308 3.634357 32 H 3.125425 4.440466 5.149417 6.560999 7.512646 33 H 1.080963 2.858910 3.495217 4.821302 5.814956 34 H 4.215114 2.624998 1.921630 2.517506 3.105658 35 H 4.912258 2.757068 2.171611 1.093878 2.160373 36 H 8.063627 5.684204 5.844507 4.953088 5.701387 37 H 8.460425 6.448125 6.752385 6.297184 7.059290 38 H 9.903540 8.242255 8.490685 8.261706 8.866990 39 H 8.438706 7.243590 6.900752 7.053322 7.172131 40 H 6.698832 5.112953 4.592322 4.584470 4.738665 41 H 3.752542 3.784736 2.716776 3.877874 3.845718 42 H 5.346208 6.082847 5.428264 6.192956 6.127396 43 H 4.970927 5.045140 4.692796 5.099410 5.394497 44 H 2.759441 1.091476 2.191810 2.837809 4.246140 45 H 3.315837 1.091664 2.183755 2.738532 4.175290 46 H 5.931376 4.199244 2.760665 2.162458 1.092017 47 H 6.775596 4.719225 3.508384 2.175910 1.093365 48 H 5.770925 4.236021 2.811580 2.171051 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227147 1.371366 0.000000 19 C 7.729399 6.613783 5.696997 0.000000 20 C 3.589493 2.535888 1.466911 4.230227 0.000000 21 C 4.716683 3.035316 2.501080 3.718919 1.401969 22 C 5.971243 4.412378 3.772081 2.452439 2.423551 23 C 6.315906 5.208349 4.266724 1.430294 2.799938 24 C 5.529665 4.940321 3.758779 2.454166 2.423151 25 C 4.145894 3.758108 2.480772 3.721212 1.401719 26 C 3.850952 6.218261 5.724568 10.232490 6.719667 27 C 4.874085 7.224555 6.535304 10.466002 7.335733 28 C 6.135477 8.524751 7.894768 11.802111 8.721270 29 C 6.577669 8.974793 8.533206 12.849064 9.512164 30 C 5.862138 8.191631 7.934896 12.668213 9.052225 31 C 4.509280 6.818749 6.572936 11.426678 7.716753 32 H 6.666077 7.780736 6.865156 8.555544 6.899720 33 H 5.689391 7.583586 7.137569 11.106161 7.960734 34 H 2.466924 4.186194 3.162068 7.043781 3.747568 35 H 2.120462 4.265973 4.329921 9.787344 5.693280 36 H 3.493606 1.080799 2.212811 6.609892 2.938527 37 H 4.822787 2.750483 2.726349 4.587244 2.160740 38 H 6.864119 5.083323 4.650560 2.668744 3.409637 39 H 6.173780 5.880431 4.631046 2.672235 3.408906 40 H 3.759188 4.020302 2.676323 4.599040 2.149700 41 H 4.895911 7.126591 6.261005 9.700395 6.873223 42 H 7.646482 10.046824 9.613988 13.866481 10.585832 43 H 6.503855 8.747509 8.633274 13.561213 9.826207 44 H 3.391104 5.110591 4.976070 9.816845 6.080158 45 H 2.538452 3.851418 3.471618 8.059019 4.408820 46 H 2.756610 4.809185 4.181285 8.533089 5.063792 47 H 2.706576 4.537409 4.425102 9.433546 5.599404 48 H 3.435131 5.729273 5.403247 10.203194 6.511302 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788947 2.426210 1.401182 0.000000 25 C 2.415482 2.790289 2.412741 1.386619 0.000000 26 C 7.976951 9.013305 8.974449 7.878049 6.674710 27 C 8.648498 9.548080 9.309278 8.102672 7.029244 28 C 10.034910 10.933427 10.671115 9.444913 8.397332 29 C 10.789501 11.789098 11.654638 10.483090 9.352477 30 C 10.266494 11.368428 11.397106 10.317907 9.095710 31 C 8.908418 10.036143 10.125565 9.096171 7.840040 32 H 7.636265 8.050451 7.778137 7.044825 6.576324 33 H 8.968188 9.908883 9.951252 9.050344 8.016095 34 H 5.061234 5.945706 5.793746 4.687481 3.507921 35 H 6.794945 8.062331 8.387443 7.527363 6.153543 36 H 2.941138 4.260876 5.276635 5.282290 4.283320 37 H 1.085933 2.137067 3.392381 3.874554 3.402946 38 H 2.151565 1.085309 2.155611 3.407126 3.875525 39 H 3.874243 3.407449 2.155030 1.085331 2.151523 40 H 3.395964 3.875022 3.398659 2.147656 1.084778 41 H 8.202477 8.985905 8.615189 7.357762 6.387687 42 H 11.868695 12.856155 12.693037 11.502240 10.394634 43 H 10.994023 12.148805 12.261227 11.227928 9.972379 44 H 7.022132 8.176150 8.500589 7.740764 6.513843 45 H 5.322849 6.427549 6.748211 6.052145 4.866886 46 H 6.428946 7.407008 7.269926 6.099951 4.872874 47 H 6.816217 7.962853 8.093096 7.105784 5.795183 48 H 7.825811 8.918662 8.900893 7.774979 6.498072 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571872 5.487333 6.306209 7.116125 7.182154 33 H 2.989360 3.377068 3.751153 3.807246 3.456315 34 H 3.193786 3.607892 4.995349 5.875803 5.633262 35 H 2.757306 4.045224 5.007560 5.056790 4.096107 36 H 7.272315 8.299814 9.595359 10.015235 9.187463 37 H 8.270960 9.083717 10.455834 11.095162 10.447450 38 H 9.987047 10.564672 11.950360 12.776739 12.311900 39 H 8.111363 8.151085 9.439381 10.571004 10.547728 40 H 5.867391 6.110591 7.457505 8.460042 8.291945 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711103 3.937652 4.861643 4.910552 3.989984 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329326 3.690753 4.799108 5.505113 5.269620 47 H 4.014948 4.757335 5.694861 6.019850 5.451297 48 H 2.667973 3.212439 3.980573 4.301694 3.905966 31 32 33 34 35 31 C 0.000000 32 H 6.463143 0.000000 33 H 3.022506 4.157387 0.000000 34 H 4.431279 4.800467 4.800463 0.000000 35 H 2.815099 7.094875 4.787311 3.515907 0.000000 36 H 7.816807 8.576126 8.518069 5.223342 5.213520 37 H 9.067054 8.097825 9.156213 5.586802 6.807403 38 H 10.965764 8.791177 10.749904 6.966034 8.935961 39 H 9.402993 7.105960 9.316940 4.983897 8.067081 40 H 7.093209 6.252469 7.430607 2.742363 5.604606 41 H 3.370407 5.086137 3.914531 3.164245 4.529034 42 H 3.392303 7.889316 4.569431 6.930116 6.067432 43 H 2.136292 7.998607 4.032684 6.554410 4.565078 44 H 2.767161 5.160403 2.733483 3.624405 2.602138 45 H 4.082685 4.580732 3.813233 2.537406 3.037204 46 H 4.264761 7.234229 6.100339 2.667610 3.062574 47 H 4.444939 8.479169 6.765136 3.926347 2.525893 48 H 3.092702 7.761462 5.618105 3.760806 2.483258 36 37 38 39 40 36 H 0.000000 37 H 2.331015 0.000000 38 H 4.731288 2.467770 0.000000 39 H 6.296194 4.959790 4.299592 0.000000 40 H 4.746699 4.296722 4.960278 2.483307 0.000000 41 H 8.201762 8.749489 10.023468 7.304223 5.427528 42 H 11.083685 12.179731 13.847896 11.548763 9.482969 43 H 9.694097 11.090829 13.061009 11.510305 9.209473 44 H 5.999774 7.019277 8.976916 8.267907 6.087006 45 H 4.752572 5.403778 7.238246 6.643555 4.579608 46 H 5.825159 6.874964 8.440232 6.319275 3.974015 47 H 5.436757 7.019944 8.906560 7.510306 5.108430 48 H 6.733974 8.116906 9.917102 8.031215 5.642214 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423710 5.905358 4.471911 0.000000 45 H 4.544723 7.154070 6.047155 1.775763 0.000000 46 H 3.528941 6.471860 6.104950 4.763977 4.384942 47 H 4.924635 6.946445 6.032996 4.946446 4.832041 48 H 3.565915 5.209355 4.607668 4.432774 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342942 0.0740204 0.0660839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0453540621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9909881551 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001370 -0.000009662 0.000004654 2 9 -0.000000684 -0.000001016 0.000000615 3 9 -0.000000615 0.000001481 0.000001875 4 8 -0.000002556 -0.000005725 0.000001502 5 7 -0.000002717 0.000000452 0.000000894 6 7 0.000000030 -0.000001691 0.000000580 7 7 -0.000002850 -0.000000064 0.000000839 8 7 0.000002084 -0.000001253 -0.000000543 9 7 -0.009857789 0.005781726 -0.008823496 10 6 -0.000000402 0.000000704 0.000001417 11 6 -0.000000457 0.000002435 0.000000204 12 6 0.000000575 -0.000000105 0.000000251 13 6 0.000002906 -0.000000481 -0.000000679 14 6 -0.000000250 -0.000002317 -0.000002802 15 6 -0.000003054 -0.000001392 -0.000000405 16 6 0.000008096 -0.000000972 0.000000099 17 6 -0.000006978 0.000004792 0.000001753 18 6 0.000011190 -0.000005140 0.000000708 19 6 0.009591340 -0.005625536 0.008587368 20 6 -0.000025769 0.000014415 -0.000023377 21 6 0.000019247 -0.000019641 0.000041535 22 6 -0.000128673 0.000059642 0.000057362 23 6 0.000314360 -0.000184378 0.000283012 24 6 0.000024332 0.000002669 -0.000151473 25 6 0.000042713 -0.000016350 0.000015060 26 6 0.000000569 0.000001077 -0.000000249 27 6 0.000000762 -0.000000176 0.000000517 28 6 0.000002735 0.000000325 -0.000000671 29 6 0.000000269 0.000000504 0.000000318 30 6 0.000000647 -0.000000118 -0.000000182 31 6 0.000000761 -0.000000327 -0.000000632 32 1 -0.000001267 0.000001186 0.000001262 33 1 -0.000000799 0.000000680 0.000000567 34 1 0.000003693 0.000005716 -0.000001880 35 1 0.000002061 0.000003112 0.000001386 36 1 -0.000001420 -0.000000244 0.000000106 37 1 0.000002439 -0.000003802 0.000003502 38 1 0.000001909 -0.000001339 -0.000005218 39 1 -0.000003583 0.000002158 0.000004365 40 1 0.000004422 -0.000002254 0.000001947 41 1 0.000001008 0.000000989 0.000000136 42 1 0.000000872 0.000000571 0.000000317 43 1 0.000000388 -0.000000214 -0.000000220 44 1 -0.000000632 -0.000000763 -0.000001413 45 1 -0.000001038 0.000001354 0.000000633 46 1 0.000001060 -0.000000232 -0.000000403 47 1 0.000000959 -0.000000845 -0.000001518 48 1 0.000001476 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857789 RMS 0.001679345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437967 RMS 0.000895803 Search for a local minimum. Step number 233 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313813 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24384 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15489 0.00000 0.00000 0.00001 0.00001 2.15490 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D3 0.00843 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10445 -0.00000 0.00000 -0.00000 -0.00000 -3.10445 D5 1.19018 -0.00000 0.00000 -0.00001 -0.00001 1.19017 D6 -0.92789 -0.00000 0.00000 -0.00001 -0.00001 -0.92790 D7 -3.03138 -0.00000 0.00000 -0.00001 -0.00001 -3.03139 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10628 0.00000 0.00000 0.00000 0.00000 0.10628 D14 -1.58759 0.00000 0.00000 0.00000 0.00000 -1.58759 D15 2.55542 0.00000 0.00000 0.00000 0.00000 2.55543 D16 0.50316 0.00000 0.00000 0.00001 0.00001 0.50317 D17 1.42472 0.00000 0.00000 0.00000 0.00000 1.42472 D18 -0.71545 0.00000 0.00000 0.00000 0.00000 -0.71545 D19 -2.76772 0.00000 0.00000 0.00000 0.00000 -2.76771 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13231 0.00000 0.00000 0.00000 0.00000 3.13232 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04245 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06773 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09739 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99886 D63 2.33686 0.00000 0.00000 0.00002 0.00002 2.33688 D64 -0.80236 0.00000 0.00000 0.00001 0.00001 -0.80235 D65 -1.81460 0.00001 0.00000 0.00002 0.00002 -1.81458 D66 1.32935 0.00000 0.00000 0.00001 0.00001 1.32937 D67 0.27430 0.00000 0.00000 0.00002 0.00002 0.27432 D68 -2.86493 0.00000 0.00000 0.00001 0.00001 -2.86491 D69 -0.01431 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84737 0.00001 0.00000 0.00002 0.00002 2.84739 D74 -0.29369 0.00001 0.00000 0.00002 0.00002 -0.29366 D75 -0.30898 0.00001 0.00000 0.00002 0.00002 -0.30896 D76 2.83315 0.00001 0.00000 0.00002 0.00002 2.83317 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033037 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997844 7.961476 6.676932 2 9 0 -2.063483 10.764255 2.812967 3 9 0 2.428332 9.543363 0.019552 4 8 0 1.047449 8.399238 4.456476 5 7 0 1.089051 11.116181 5.117646 6 7 0 2.051905 10.814665 6.012616 7 7 0 2.795559 12.356367 4.528946 8 7 0 -0.522237 7.364908 6.469262 9 7 0 3.799308 4.343120 11.942382 10 6 0 3.048912 11.586432 5.618386 11 6 0 1.553632 12.025732 4.237712 12 6 0 -0.155984 10.396314 5.119382 13 6 0 -0.093562 9.161793 4.176109 14 6 0 -1.385878 8.298925 4.350471 15 6 0 -1.353955 7.072828 3.431094 16 6 0 -1.511400 7.857986 5.780233 17 6 0 -2.202763 7.295131 8.044548 18 6 0 -0.884881 7.047096 7.757614 19 6 0 3.019413 4.800533 11.244240 20 6 0 0.116493 6.480614 8.667605 21 6 0 -0.085884 6.464285 10.054868 22 6 0 0.860831 5.912388 10.902949 23 6 0 2.040234 5.370341 10.372327 24 6 0 2.257757 5.392495 8.988105 25 6 0 1.302369 5.943495 8.147783 26 6 0 0.035845 9.647303 2.741442 27 6 0 1.180518 9.352386 2.001720 28 6 0 1.317546 9.841256 0.709942 29 6 0 0.344353 10.629993 0.111208 30 6 0 -0.802759 10.931860 0.839213 31 6 0 -0.936563 10.439848 2.128237 32 1 0 3.994303 11.598648 6.142710 33 1 0 0.957684 12.408563 3.421153 34 1 0 0.911125 8.008081 5.338955 35 1 0 -2.250446 8.920814 4.100779 36 1 0 -2.741082 7.099472 8.961097 37 1 0 -0.982299 6.907121 10.478635 38 1 0 0.703120 5.904756 11.976701 39 1 0 3.173922 4.975381 8.582423 40 1 0 1.462700 5.958225 7.075022 41 1 0 1.963311 8.752415 2.449089 42 1 0 0.488737 10.996704 -0.899327 43 1 0 -1.595928 11.543673 0.422203 44 1 0 -0.966071 11.065343 4.823608 45 1 0 -0.324350 10.071484 6.147910 46 1 0 -0.460694 6.479314 3.636832 47 1 0 -2.237331 6.447729 3.587123 48 1 0 -1.328375 7.382681 2.383077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864034 0.000000 3 F 8.733067 5.428642 0.000000 4 O 4.635349 4.239378 4.785619 0.000000 5 N 5.393166 3.920952 5.500726 2.796543 0.000000 6 N 5.837976 5.213129 6.137974 3.043812 1.348693 7 N 7.582376 5.393486 5.327520 4.326662 2.190160 8 N 2.554927 5.224891 7.419588 2.754099 4.300600 9 N 9.328384 12.607518 13.079601 8.947827 9.989838 10 C 7.129101 5.889222 5.992178 3.938794 2.076760 11 C 6.571446 4.087144 4.971934 3.668179 1.348110 12 C 4.053463 3.015540 5.780526 2.424049 1.438167 13 C 4.016184 2.882123 4.876731 1.400715 2.470768 14 C 2.850391 2.983441 5.903701 2.437700 3.827631 15 C 3.745335 3.809480 5.661083 2.928739 5.016117 16 C 1.739051 4.189972 7.179654 2.931381 4.221042 17 C 1.716550 6.278826 9.534262 4.965601 5.831228 18 C 2.543340 6.297294 8.779883 4.057056 5.236725 19 C 8.188970 11.510350 12.199894 7.931775 9.008266 20 C 3.981811 7.574870 9.461176 4.720318 5.919169 21 C 4.704418 8.651345 10.793960 6.030795 6.884531 22 C 6.078433 9.876235 11.579696 6.912037 7.784682 23 C 6.764033 10.152769 11.168916 6.719905 7.844176 24 C 6.289874 9.255336 9.884014 5.571446 7.007632 25 C 4.972674 7.939077 8.960746 4.440878 5.998659 26 C 5.247224 2.379049 3.625395 2.349968 2.985496 27 C 6.422690 3.629744 2.350001 2.636669 3.581666 28 C 7.600075 4.087298 1.341352 4.023542 4.594072 29 C 7.835815 3.621492 2.352049 4.934771 5.084818 30 C 6.908006 2.348026 3.611055 4.787696 4.681656 31 C 5.575109 1.357956 4.070965 3.677104 3.673841 32 H 7.899654 6.962770 6.646015 4.665142 3.118336 33 H 6.784017 3.493006 4.684342 4.141816 2.136726 34 H 4.131875 4.777594 5.740649 0.974862 3.121044 35 H 2.848772 2.256477 6.239787 3.357778 4.123820 36 H 2.454870 7.189525 10.613514 6.027767 6.750999 37 H 4.430241 8.649214 11.312586 6.527840 7.123685 38 H 6.783419 10.735121 12.617021 7.930623 8.622906 39 H 7.116063 9.707116 9.733710 5.767852 7.352604 40 H 4.905909 7.327824 7.972786 3.603853 5.529506 41 H 6.566072 4.516081 2.597016 2.234534 3.670547 42 H 8.875165 4.510986 2.592019 5.978596 6.048025 43 H 7.342966 2.557705 4.511988 5.757628 5.425776 44 H 4.146915 2.310334 6.075965 3.361126 2.076672 45 H 3.446675 3.824442 6.738912 2.745758 2.037286 46 H 4.228019 4.648484 5.551538 2.575348 5.108331 47 H 3.523739 4.388842 6.639196 3.918411 5.933107 48 H 4.643202 3.487152 4.936359 3.313142 5.221191 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328458 6.299782 0.000000 9 N 8.949661 10.962603 7.600131 0.000000 10 C 1.321009 1.357891 5.594494 9.644770 0.000000 11 C 2.205730 1.317771 5.568871 11.109794 2.082092 12 C 2.418193 3.591939 3.338524 9.941772 3.454959 13 C 3.272273 4.321668 2.944675 9.934236 4.223053 14 C 4.572748 5.829159 2.471343 10.008579 5.664157 15 C 5.680271 6.807313 3.163468 10.317434 6.673987 16 C 4.636064 6.352247 1.302432 8.861714 5.892703 17 C 5.883712 7.934658 2.304466 7.741598 7.202890 18 C 5.085696 7.222070 1.375633 6.838523 6.376252 19 C 8.029678 10.111177 6.474544 1.142307 8.814733 20 C 5.438638 7.670095 2.454112 5.371794 6.630701 21 C 6.311556 8.576430 3.722647 4.812148 7.466305 22 C 7.026117 9.268007 4.866238 3.489653 8.056617 23 C 6.974803 9.138937 5.077250 2.571886 7.890321 24 C 6.188363 8.286666 4.238319 3.493611 7.095476 25 C 5.371130 7.513356 2.857802 4.816107 6.425807 26 C 4.015944 4.260307 4.406520 11.267444 4.595171 27 C 4.357162 4.244894 5.177680 11.435364 4.643504 28 C 5.441063 4.805736 6.533519 12.749759 5.489636 29 C 6.146256 5.339024 7.199765 13.836118 6.209543 30 C 5.909902 5.347078 6.670779 13.706600 6.172871 31 C 4.915265 4.833755 5.335862 12.486633 5.420315 32 H 2.098681 2.148339 6.199219 9.290689 1.081124 33 H 3.233189 2.146558 6.076149 12.072180 3.142764 34 H 3.103564 4.807785 1.935405 8.085715 4.177656 35 H 5.074644 6.119519 3.319226 10.910799 6.123058 36 H 6.743064 8.827984 3.347084 7.698198 8.051742 37 H 6.664879 8.908720 4.061564 5.619646 7.859302 38 H 7.841985 10.073263 5.827986 3.467892 8.843774 39 H 6.477659 8.429281 4.882303 3.475656 7.246181 40 H 5.006083 7.013931 2.507125 5.635556 6.026157 41 H 4.118186 4.243455 4.925943 10.627106 4.388010 42 H 7.088835 6.052789 8.276962 14.837100 7.027293 43 H 6.714972 6.067204 7.428446 14.617492 6.969697 44 H 3.253422 3.987910 4.074112 10.889172 4.125929 45 H 2.493433 4.192322 2.732760 9.132065 3.735553 46 H 5.545518 6.777816 2.968287 9.575652 6.505885 47 H 6.584124 7.818504 3.476995 10.520492 7.647004 48 H 6.031447 6.808019 4.164983 11.265539 6.877455 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304419 1.554897 0.000000 14 C 4.747896 2.550079 1.563658 0.000000 15 C 5.799650 3.915483 2.550963 1.532836 0.000000 16 C 5.398509 2.952454 2.506670 1.501466 2.481877 17 C 7.140104 4.728979 4.785184 3.914219 4.696153 18 C 6.566801 4.325370 4.233830 3.664246 4.351950 19 C 10.170715 8.883119 8.869593 8.897717 9.237690 20 C 7.241384 5.291204 5.235111 4.919453 5.471196 21 C 8.213221 6.310689 6.468108 6.131561 6.771463 22 C 9.070740 7.388447 7.531260 7.326542 7.879118 23 C 9.064464 7.594551 7.571084 7.521807 7.911997 24 C 8.189130 6.769887 6.549169 6.575032 6.837276 25 C 7.235011 5.579033 5.299081 5.214815 5.529792 26 C 3.193653 2.500482 1.520110 2.535428 3.005841 27 C 3.505089 3.549062 2.527364 3.634941 3.696355 28 C 4.156060 4.682152 3.803578 4.789649 4.712301 29 C 4.520894 5.038527 4.344053 5.137989 5.153573 30 C 4.277725 4.361763 3.843302 4.427337 4.681216 31 C 3.628497 3.091626 2.556923 3.118295 3.634346 32 H 3.125426 4.440460 5.149409 6.560993 7.512640 33 H 1.080964 2.858913 3.495224 4.821311 5.814967 34 H 4.215100 2.624994 1.921629 2.517521 3.105675 35 H 4.912257 2.757068 2.171611 1.093878 2.160376 36 H 8.063682 5.684248 5.844540 4.953094 5.701383 37 H 8.460511 6.448168 6.752425 6.297173 7.059279 38 H 9.903618 8.242267 8.490714 8.261678 8.866980 39 H 8.438560 7.243442 6.900587 7.053165 7.171969 40 H 6.698748 5.112857 4.592221 4.584370 4.738575 41 H 3.752548 3.784744 2.716784 3.877883 3.845725 42 H 5.346220 6.082844 5.428260 6.192945 6.127385 43 H 4.970937 5.045132 4.692789 5.099393 5.394481 44 H 2.759442 1.091477 2.191810 2.837810 4.246142 45 H 3.315834 1.091664 2.183758 2.738538 4.175297 46 H 5.931384 4.199249 2.760670 2.162459 1.092017 47 H 6.775602 4.719232 3.508389 2.175913 1.093366 48 H 5.770923 4.236018 2.811577 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227129 1.371374 0.000000 19 C 7.728625 6.613030 5.696236 0.000000 20 C 3.589443 2.535860 1.466879 4.229499 0.000000 21 C 4.716673 3.035271 2.501088 3.718272 1.402042 22 C 5.971185 4.412260 3.772029 2.451974 2.423568 23 C 6.315837 5.208300 4.266676 1.429582 2.799922 24 C 5.529523 4.940300 3.758721 2.453708 2.423166 25 C 4.145825 3.758129 2.480772 3.720571 1.401790 26 C 3.850957 6.218281 5.724578 10.231834 6.719660 27 C 4.874096 7.224587 6.535331 10.465422 7.335751 28 C 6.135483 8.524775 7.894790 11.801554 8.721287 29 C 6.577666 8.974798 8.533212 12.848461 9.512161 30 C 5.862129 8.191622 7.934886 12.667547 9.052201 31 C 4.509271 6.818743 6.572924 11.425985 7.716722 32 H 6.666086 7.780802 6.865200 8.555138 6.899766 33 H 5.689410 7.583627 7.137596 11.105563 7.960744 34 H 2.466958 4.186268 3.162127 7.043127 3.747601 35 H 2.120462 4.265963 4.329900 9.786580 5.693231 36 H 3.493617 1.080801 2.212826 6.609173 2.938513 37 H 4.822767 2.750430 2.726360 4.586672 2.160806 38 H 6.864067 5.083219 4.650524 2.668525 3.409671 39 H 6.173647 5.880417 4.631004 2.672024 3.408938 40 H 3.759101 4.020314 2.676324 4.598476 2.149764 41 H 4.895931 7.126642 6.261051 9.699866 6.873265 42 H 7.646477 10.046826 9.613993 13.865895 10.585831 43 H 6.503839 8.747486 8.633253 13.560523 9.826170 44 H 3.391114 5.110613 4.976072 9.816131 6.080131 45 H 2.538473 3.851469 3.471638 8.058303 4.408804 46 H 2.756608 4.809192 4.181287 8.532415 5.063776 47 H 2.706572 4.537393 4.425083 9.432818 5.599364 48 H 3.435125 5.729266 5.403236 10.202497 6.511272 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789152 2.426586 1.401384 0.000000 25 C 2.415667 2.790495 2.412788 1.386545 0.000000 26 C 7.977006 9.013344 8.974429 7.877885 6.674638 27 C 8.648589 9.548175 9.309288 8.102515 7.029187 28 C 10.034999 10.933526 10.671132 9.444759 8.397277 29 C 10.789560 11.789157 11.654635 10.482929 9.352411 30 C 10.266520 11.368439 11.397077 10.317740 9.095633 31 C 8.908437 10.036139 10.125524 9.096001 7.839958 32 H 7.636399 8.050594 7.778165 7.044728 6.576289 33 H 8.968258 9.908932 9.951246 9.050213 8.016043 34 H 5.061341 5.945796 5.793738 4.687324 3.507863 35 H 6.794928 8.062269 8.387377 7.527209 6.153467 36 H 2.941067 4.260720 5.276594 5.282319 4.283371 37 H 1.085929 2.136975 3.392447 3.874756 3.403110 38 H 2.151520 1.085299 2.155803 3.407493 3.875721 39 H 3.874438 3.407817 2.155226 1.085321 2.151480 40 H 3.396129 3.875225 3.398731 2.147569 1.084776 41 H 8.202599 8.986043 8.615222 7.357615 6.387643 42 H 11.868757 12.856221 12.693040 11.502082 10.394571 43 H 10.994028 12.148789 12.261185 11.227758 9.972297 44 H 7.022147 8.176117 8.500541 7.740627 6.513776 45 H 5.322882 6.427529 6.748162 6.052018 4.866826 46 H 6.428990 7.407043 7.269894 6.099777 4.872800 47 H 6.816211 7.962821 8.093042 7.105628 5.795115 48 H 7.825831 8.918666 8.900851 7.774804 6.497992 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571872 5.487337 6.306221 7.116139 7.182164 33 H 2.989373 3.377079 3.751164 3.807259 3.456332 34 H 3.193781 3.607889 4.995345 5.875797 5.633254 35 H 2.757301 4.045221 5.007550 5.056773 4.096085 36 H 7.272336 8.299849 9.595385 10.015240 9.187453 37 H 8.270996 9.083787 10.455899 11.095194 10.447451 38 H 9.987087 10.564766 11.950456 12.776795 12.311908 39 H 8.111192 8.150919 9.439218 10.570836 10.547556 40 H 5.867293 6.110511 7.457429 8.459954 8.291843 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711104 3.937653 4.861640 4.910545 3.989974 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329328 3.690760 4.799112 5.505112 5.269615 47 H 4.014944 4.757334 5.694853 6.019835 5.451278 48 H 2.667964 3.212431 3.980561 4.301679 3.905951 31 32 33 34 35 31 C 0.000000 32 H 6.463146 0.000000 33 H 3.022523 4.157389 0.000000 34 H 4.431270 4.800435 4.800455 0.000000 35 H 2.815080 7.094869 4.787315 3.515919 0.000000 36 H 7.816801 8.576205 8.518116 5.223419 5.213511 37 H 9.067051 8.097978 9.156280 5.586903 6.807365 38 H 10.965758 8.791344 10.749963 6.966126 8.935899 39 H 9.402819 7.105835 9.316792 4.983734 8.066929 40 H 7.093102 6.252406 7.430522 2.742275 5.604508 41 H 3.370408 5.086138 3.914539 3.164246 4.529038 42 H 3.392302 7.889335 4.569442 6.930110 6.067413 43 H 2.136292 7.998618 4.032700 6.554401 4.565053 44 H 2.767154 5.160402 2.733487 3.624403 2.602135 45 H 4.082679 4.580722 3.813234 2.537407 3.037208 46 H 4.264755 7.234224 6.100353 2.667628 3.062577 47 H 4.444925 8.479166 6.765147 3.926371 2.525898 48 H 3.092689 7.761450 5.618110 3.760811 2.483257 36 37 38 39 40 36 H 0.000000 37 H 2.330931 0.000000 38 H 4.731145 2.467705 0.000000 39 H 6.296224 4.959982 4.299968 0.000000 40 H 4.746737 4.296860 4.960471 2.483248 0.000000 41 H 8.201816 8.749592 10.023604 7.304064 5.427464 42 H 11.083686 12.179764 13.847959 11.548598 9.482885 43 H 9.694071 11.090807 13.060988 11.510131 9.209367 44 H 5.999801 7.019289 8.976892 8.267761 6.086908 45 H 4.752628 5.403821 7.238240 6.643420 4.579517 46 H 5.825167 6.874982 8.440260 6.319108 3.973932 47 H 5.436739 7.019907 8.906519 7.510160 5.108355 48 H 6.733966 8.116896 9.917099 8.031044 5.642121 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423715 5.905350 4.471900 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528955 6.471859 6.104943 4.763980 4.384950 47 H 4.924642 6.946427 6.032973 4.946449 4.832052 48 H 3.565911 5.209340 4.607653 4.432771 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344407 0.0740746 0.0661366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9318406361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8774937852 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002588 0.000006157 -0.000028439 2 9 0.000002176 0.000000875 -0.000004347 3 9 0.000007254 -0.000000186 -0.000003852 4 8 0.000002046 0.000004648 -0.000012675 5 7 0.000004367 0.000002915 0.000001883 6 7 -0.000001130 0.000003109 -0.000004303 7 7 0.000005668 0.000004027 0.000001147 8 7 -0.000005747 0.000011538 0.000003834 9 7 0.035486009 -0.020807295 0.031761847 10 6 -0.000003278 0.000001180 -0.000000910 11 6 -0.000004198 -0.000003157 0.000004413 12 6 -0.000005687 -0.000003962 0.000002101 13 6 -0.000001721 -0.000009838 0.000001678 14 6 0.000001325 -0.000005850 -0.000000189 15 6 -0.000001164 0.000004247 -0.000003561 16 6 -0.000023777 0.000007472 -0.000000431 17 6 0.000028374 -0.000007573 -0.000005377 18 6 -0.000042147 0.000007823 -0.000007172 19 6 -0.034529568 0.020250303 -0.030907366 20 6 0.000093189 -0.000048814 0.000083871 21 6 -0.000079044 0.000052654 -0.000152721 22 6 0.000461047 -0.000213969 -0.000206614 23 6 -0.001132820 0.000663698 -0.001017763 24 6 -0.000087338 -0.000008593 0.000546419 25 6 -0.000144799 0.000077151 -0.000052239 26 6 0.000003777 0.000001534 0.000002956 27 6 -0.000000529 0.000001815 -0.000001059 28 6 -0.000005960 0.000002344 0.000004210 29 6 0.000002179 -0.000000092 -0.000000473 30 6 -0.000000408 0.000000352 0.000000142 31 6 -0.000001867 -0.000000120 0.000001185 32 1 -0.000001031 0.000001215 0.000001178 33 1 -0.000000954 0.000000029 0.000000792 34 1 -0.000005397 -0.000005062 0.000014694 35 1 0.000002579 0.000001654 0.000001227 36 1 0.000003227 -0.000001642 -0.000003877 37 1 -0.000013666 0.000006734 -0.000014418 38 1 -0.000011196 0.000002317 0.000018190 39 1 0.000014693 -0.000004096 -0.000013662 40 1 -0.000014708 0.000006764 -0.000006582 41 1 -0.000000017 0.000000597 0.000001802 42 1 0.000000880 0.000000628 0.000000002 43 1 0.000000205 -0.000000160 -0.000000371 44 1 0.000000089 -0.000000365 -0.000000993 45 1 -0.000002234 -0.000001648 -0.000001593 46 1 0.000000907 -0.000000367 0.000000808 47 1 0.000001235 0.000000597 0.000000403 48 1 0.000001744 -0.000001589 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486009 RMS 0.006045028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971413 RMS 0.003224563 Search for a local minimum. Step number 234 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86055 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89025 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15490 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10445 0.00000 0.00000 0.00000 0.00000 -3.10445 D5 1.19017 0.00000 0.00000 0.00000 0.00000 1.19017 D6 -0.92790 0.00000 0.00000 0.00000 0.00000 -0.92790 D7 -3.03139 -0.00000 0.00000 -0.00000 -0.00000 -3.03139 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03826 D13 0.10628 -0.00000 0.00000 -0.00000 -0.00000 0.10628 D14 -1.58759 0.00000 0.00000 0.00000 0.00000 -1.58759 D15 2.55543 0.00000 0.00000 0.00000 0.00000 2.55543 D16 0.50317 0.00000 0.00000 0.00000 0.00000 0.50317 D17 1.42472 0.00000 0.00000 0.00000 0.00000 1.42472 D18 -0.71545 0.00000 0.00000 0.00000 0.00000 -0.71545 D19 -2.76771 0.00000 0.00000 0.00000 0.00000 -2.76771 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14057 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02286 0.00000 0.00000 0.00000 0.00000 -1.02286 D44 1.04245 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09739 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99886 -0.00000 0.00000 -0.00000 -0.00000 0.99886 D63 2.33688 0.00001 0.00000 0.00001 0.00001 2.33689 D64 -0.80235 0.00001 0.00000 0.00001 0.00001 -0.80235 D65 -1.81458 0.00000 0.00000 0.00000 0.00000 -1.81458 D66 1.32937 0.00000 0.00000 0.00000 0.00000 1.32937 D67 0.27432 0.00001 0.00000 0.00001 0.00001 0.27433 D68 -2.86491 0.00001 0.00000 0.00001 0.00001 -2.86491 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84739 -0.00000 0.00000 -0.00000 -0.00000 2.84739 D74 -0.29366 -0.00000 0.00000 -0.00000 -0.00000 -0.29366 D75 -0.30896 0.00000 0.00000 0.00000 0.00000 -0.30896 D76 2.83317 0.00000 0.00000 0.00000 0.00000 2.83317 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00324 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12735 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998400 7.961929 6.676316 2 9 0 -2.063556 10.764650 2.812374 3 9 0 2.428430 9.543418 0.019376 4 8 0 1.047068 8.399409 4.456177 5 7 0 1.088805 11.116357 5.117337 6 7 0 2.051568 10.814785 6.012384 7 7 0 2.795444 12.356431 4.528766 8 7 0 -0.522818 7.365215 6.468829 9 7 0 3.816801 4.332329 11.958894 10 6 0 3.048657 11.586486 5.618230 11 6 0 1.553516 12.025873 4.237437 12 6 0 -0.156282 10.396573 5.118972 13 6 0 -0.093864 9.162044 4.175710 14 6 0 -1.386250 8.299266 4.349969 15 6 0 -1.354335 7.073165 3.430599 16 6 0 -1.511909 7.858347 5.779724 17 6 0 -2.203435 7.295539 8.043995 18 6 0 -0.885553 7.047425 7.757164 19 6 0 3.018906 4.800370 11.244531 20 6 0 0.115750 6.480881 8.667245 21 6 0 -0.086659 6.464547 10.054429 22 6 0 0.860074 5.912553 10.902550 23 6 0 2.039327 5.370508 10.372115 24 6 0 2.256887 5.392651 8.988103 25 6 0 1.301592 5.943706 8.147591 26 6 0 0.035700 9.647543 2.741053 27 6 0 1.180418 9.352541 2.001434 28 6 0 1.317599 9.841395 0.709666 29 6 0 0.344518 10.630199 0.110839 30 6 0 -0.802638 10.932151 0.838739 31 6 0 -0.936596 10.440156 2.127753 32 1 0 3.994007 11.598642 6.142630 33 1 0 0.957658 12.408738 3.420829 34 1 0 0.910633 8.008264 5.338653 35 1 0 -2.250757 8.921209 4.100204 36 1 0 -2.741825 7.099917 8.960506 37 1 0 -0.983070 6.907427 10.478170 38 1 0 0.702303 5.904930 11.976303 39 1 0 3.173072 4.975477 8.582499 40 1 0 1.462035 5.958401 7.074844 41 1 0 1.963126 8.752515 2.448878 42 1 0 0.489021 10.996894 -0.899684 43 1 0 -1.595725 11.544021 0.421653 44 1 0 -0.966297 11.065656 4.823128 45 1 0 -0.324757 10.071756 6.147486 46 1 0 -0.461130 6.479592 3.636411 47 1 0 -2.237766 6.448126 3.586562 48 1 0 -1.328652 7.383008 2.382580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864075 0.000000 3 F 8.733065 5.428644 0.000000 4 O 4.635322 4.239390 4.785615 0.000000 5 N 5.393151 3.920960 5.500721 2.796548 0.000000 6 N 5.837959 5.213139 6.137959 3.043821 1.348691 7 N 7.582364 5.393481 5.327508 4.326675 2.190163 8 N 2.554921 5.224911 7.419560 2.754064 4.300573 9 N 9.355565 12.633771 13.100958 8.972365 10.013586 10 C 7.129085 5.889224 5.992159 3.938805 2.076760 11 C 6.571431 4.087138 4.971930 3.668185 1.348109 12 C 4.053448 3.015555 5.780527 2.424049 1.438170 13 C 4.016171 2.882137 4.876733 1.400714 2.470771 14 C 2.850388 2.983465 5.903705 2.437692 3.827631 15 C 3.745334 3.809497 5.661087 2.928731 5.016116 16 C 1.739040 4.189997 7.179648 2.931362 4.221030 17 C 1.716564 6.278865 9.534234 4.965554 5.831194 18 C 2.543359 6.297333 8.779854 4.057019 5.236697 19 C 8.189750 11.511095 12.200379 7.932400 9.008856 20 C 3.981863 7.574930 9.461145 4.720297 5.919149 21 C 4.704470 8.651380 10.793860 6.030710 6.884471 22 C 6.078554 9.876305 11.579568 6.911957 7.784638 23 C 6.764102 10.152837 11.168875 6.719907 7.844168 24 C 6.289960 9.255498 9.884147 5.571590 7.007715 25 C 4.972706 7.939160 8.960779 4.440923 5.998670 26 C 5.247223 2.379052 3.625400 2.349969 2.985494 27 C 6.422681 3.629743 2.350005 2.636665 3.581660 28 C 7.600075 4.087296 1.341356 4.023538 4.594066 29 C 7.835831 3.621490 2.352051 4.934770 5.084814 30 C 6.908031 2.348022 3.611057 4.787698 4.681655 31 C 5.575129 1.357954 4.070969 3.677108 3.673841 32 H 7.899636 6.962773 6.645992 4.665154 3.118336 33 H 6.784003 3.492989 4.684347 4.141818 2.136724 34 H 4.131831 4.777609 5.740654 0.974870 3.121052 35 H 2.848778 2.256508 6.239799 3.357773 4.123823 36 H 2.454877 7.189565 10.613484 6.027717 6.750961 37 H 4.430308 8.649281 11.312522 6.527777 7.123644 38 H 6.783533 10.735197 12.616902 7.930548 8.622864 39 H 7.116143 9.707273 9.733841 5.767993 7.352682 40 H 4.905959 7.327925 7.972822 3.603906 5.529525 41 H 6.566049 4.516081 2.597020 2.234524 3.670539 42 H 8.875184 4.510982 2.592020 5.978594 6.048020 43 H 7.343002 2.557700 4.511990 5.757631 5.425775 44 H 4.146911 2.310349 6.075969 3.361125 2.076674 45 H 3.446650 3.824460 6.738910 2.745756 2.037292 46 H 4.228011 4.648497 5.551533 2.575339 5.108329 47 H 3.523739 4.388861 6.639204 3.918401 5.933104 48 H 4.643207 3.487164 4.936371 3.313143 5.221196 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328434 6.299757 0.000000 9 N 8.972139 10.983451 7.627025 0.000000 10 C 1.321009 1.357890 5.594468 9.665240 0.000000 11 C 2.205725 1.317773 5.568843 11.132564 2.082089 12 C 2.418199 3.591946 3.338501 9.967195 3.454965 13 C 3.272278 4.321673 2.944655 9.959790 4.223058 14 C 4.572751 5.829161 2.471343 10.035142 5.664159 15 C 5.680274 6.807315 3.163472 10.343338 6.673989 16 C 4.636056 6.352239 1.302438 8.888762 5.892695 17 C 5.883671 7.934623 2.304446 7.768545 7.202848 18 C 5.085660 7.222039 1.375636 6.865742 6.376215 19 C 8.030211 10.111651 6.475304 1.168766 8.815186 20 C 5.438603 7.670062 2.454149 5.398982 6.630659 21 C 6.311475 8.576350 3.722629 4.838424 7.466212 22 C 7.026042 9.267920 4.866261 3.514997 8.056516 23 C 6.974780 9.138904 5.077311 2.599057 7.890282 24 C 6.188425 8.286734 4.238456 3.518979 7.095529 25 C 5.371125 7.513357 2.857866 4.842401 6.425797 26 C 4.015941 4.260303 4.406504 11.292335 4.595167 27 C 4.357152 4.244888 5.177653 11.458798 4.643494 28 C 5.441050 4.805722 6.533496 12.772665 5.489618 29 C 6.146244 5.339006 7.199752 13.859882 6.209525 30 C 5.909896 5.347062 6.670776 13.731524 6.172857 31 C 4.915265 4.833746 5.335861 12.512061 5.420309 32 H 2.098681 2.148337 6.199194 9.309116 1.081124 33 H 3.233185 2.146560 6.076121 12.095522 3.142761 34 H 3.103579 4.807804 1.935354 8.110851 4.177676 35 H 5.074649 6.119523 3.319228 10.937646 6.123063 36 H 6.743018 8.827945 3.347063 7.724342 8.051695 37 H 6.664813 8.908660 4.061554 5.644682 7.859226 38 H 7.841909 10.073178 5.828003 3.489051 8.843673 39 H 6.477715 8.429344 4.882423 3.496865 7.246227 40 H 5.006080 7.013935 2.507195 5.660651 6.026146 41 H 4.118174 4.243453 4.925904 10.649628 4.388002 42 H 7.088822 6.052768 8.276950 14.860470 7.027272 43 H 6.714968 6.067186 7.428451 14.642809 6.969684 44 H 3.253425 3.987912 4.074098 10.914893 4.125931 45 H 2.493444 4.192332 2.732737 9.157838 3.735564 46 H 5.545520 6.777817 2.968287 9.600790 6.505887 47 H 6.584125 7.818505 3.477005 10.546578 7.647005 48 H 6.031455 6.808026 4.164987 11.291064 6.877462 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304420 1.554896 0.000000 14 C 4.747893 2.550076 1.563654 0.000000 15 C 5.799647 3.915479 2.550959 1.532835 0.000000 16 C 5.398495 2.952440 2.506658 1.501466 2.481881 17 C 7.140071 4.728953 4.785160 3.914215 4.696151 18 C 6.566771 4.325354 4.233816 3.664258 4.351964 19 C 10.171264 8.883792 8.870274 8.898463 9.238417 20 C 7.241361 5.291208 5.235118 4.919492 5.471235 21 C 8.213156 6.310658 6.468067 6.131557 6.771451 22 C 9.070682 7.388449 7.531240 7.326574 7.879129 23 C 9.064445 7.594573 7.571109 7.521864 7.912056 24 C 8.189212 6.769992 6.549312 6.575192 6.837463 25 C 7.235021 5.579063 5.299135 5.214891 5.529886 26 C 3.193648 2.500481 1.520111 2.535430 3.005843 27 C 3.505084 3.549058 2.527362 3.634940 3.696355 28 C 4.156052 4.682150 3.803578 4.789652 4.712304 29 C 4.520884 5.038529 4.344057 5.137999 5.153581 30 C 4.277714 4.361768 3.843308 4.427350 4.681228 31 C 3.628488 3.091631 2.556931 3.118308 3.634356 32 H 3.125425 4.440466 5.149415 6.560997 7.512643 33 H 1.080963 2.858910 3.495221 4.821304 5.814959 34 H 4.215110 2.624992 1.921629 2.517509 3.105666 35 H 4.912257 2.757066 2.171610 1.093878 2.160373 36 H 8.063646 5.684220 5.844514 4.953087 5.701378 37 H 8.460468 6.448157 6.752407 6.297192 7.059289 38 H 9.903563 8.242270 8.490697 8.261711 8.866995 39 H 8.438638 7.243542 6.900725 7.053319 7.172154 40 H 6.698766 5.112901 4.592291 4.584465 4.738688 41 H 3.752545 3.784735 2.716776 3.877874 3.845718 42 H 5.346210 6.082847 5.428264 6.192955 6.127395 43 H 4.970926 5.045140 4.692796 5.099410 5.394495 44 H 2.759440 1.091476 2.191810 2.837809 4.246139 45 H 3.315837 1.091664 2.183755 2.738532 4.175291 46 H 5.931379 4.199245 2.760665 2.162458 1.092017 47 H 6.775597 4.719225 3.508384 2.175910 1.093365 48 H 5.770925 4.236020 2.811580 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227148 1.371366 0.000000 19 C 7.729399 6.613784 5.696997 0.000000 20 C 3.589494 2.535888 1.466911 4.230228 0.000000 21 C 4.716685 3.035315 2.501081 3.718919 1.401969 22 C 5.971245 4.412378 3.772082 2.452439 2.423552 23 C 6.315906 5.208350 4.266725 1.430294 2.799938 24 C 5.529664 4.940324 3.758779 2.454166 2.423151 25 C 4.145893 3.758111 2.480772 3.721212 1.401720 26 C 3.850953 6.218266 5.724570 10.232485 6.719666 27 C 4.874086 7.224559 6.535306 10.465999 7.335733 28 C 6.135478 8.524755 7.894770 11.802108 8.721271 29 C 6.577670 8.974797 8.533208 12.849060 9.512164 30 C 5.862139 8.191636 7.934897 12.668206 9.052224 31 C 4.509281 6.818754 6.572937 11.426671 7.716751 32 H 6.666079 7.780756 6.865158 8.555508 6.899712 33 H 5.689394 7.583599 7.137571 11.106139 7.960728 34 H 2.466927 4.186200 3.162072 7.043777 3.747568 35 H 2.120462 4.265973 4.329920 9.787342 5.693279 36 H 3.493606 1.080799 2.212811 6.609895 2.938528 37 H 4.822791 2.750479 2.726350 4.587244 2.160740 38 H 6.864121 5.083321 4.650561 2.668744 3.409638 39 H 6.173778 5.880434 4.631046 2.672235 3.408906 40 H 3.759186 4.020306 2.676323 4.599040 2.149700 41 H 4.895911 7.126594 6.261008 9.700393 6.873225 42 H 7.646482 10.046827 9.613989 13.866476 10.585832 43 H 6.503855 8.747513 8.633275 13.561206 9.826205 44 H 3.391106 5.110604 4.976070 9.816826 6.080150 45 H 2.538455 3.851435 3.471619 8.058998 4.408811 46 H 2.756609 4.809178 4.181289 8.533108 5.063802 47 H 2.706576 4.537399 4.425106 9.433566 5.599415 48 H 3.435130 5.729268 5.403250 10.203207 6.511309 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788947 2.426210 1.401182 0.000000 25 C 2.415481 2.790289 2.412741 1.386619 0.000000 26 C 7.976961 9.013311 8.974445 7.878034 6.674694 27 C 8.648510 9.548089 9.309275 8.102658 7.029230 28 C 10.034922 10.933436 10.671113 9.444899 8.397319 29 C 10.789511 11.789105 11.654634 10.483076 9.352464 30 C 10.266503 11.368434 11.397101 10.317893 9.095696 31 C 8.908426 10.036148 10.125559 9.096156 7.840025 32 H 7.636291 8.050465 7.778108 7.044759 6.576265 33 H 8.968203 9.908890 9.951235 9.050305 8.016060 34 H 5.061245 5.945714 5.793742 4.687464 3.507903 35 H 6.794947 8.062332 8.387441 7.527359 6.153539 36 H 2.941134 4.260874 5.276638 5.282296 4.283325 37 H 1.085933 2.137066 3.392381 3.874554 3.402946 38 H 2.151565 1.085309 2.155611 3.407125 3.875525 39 H 3.874243 3.407449 2.155030 1.085331 2.151523 40 H 3.395963 3.875022 3.398658 2.147655 1.084778 41 H 8.202490 8.985916 8.615188 7.357748 6.387673 42 H 11.868706 12.856163 12.693034 11.502227 10.394621 43 H 10.994030 12.148809 12.261221 11.227913 9.972365 44 H 7.022143 8.176153 8.500573 7.740732 6.513812 45 H 5.322861 6.427552 6.748194 6.052109 4.866850 46 H 6.428952 7.407017 7.269943 6.099973 4.872895 47 H 6.816218 7.962859 8.093115 7.105813 5.795211 48 H 7.825816 8.918669 8.900905 7.774995 6.498086 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571867 5.487326 6.306201 7.116118 7.182149 33 H 2.989365 3.377076 3.751161 3.807252 3.456319 34 H 3.193786 3.607893 4.995349 5.875803 5.633262 35 H 2.757306 4.045225 5.007560 5.056791 4.096108 36 H 7.272320 8.299818 9.595363 10.015239 9.187469 37 H 8.270980 9.083739 10.455856 11.095183 10.447469 38 H 9.987060 10.564688 11.950375 12.776753 12.311911 39 H 8.111338 8.151060 9.439357 10.570980 10.547705 40 H 5.867363 6.110563 7.457480 8.460018 8.291921 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711103 3.937651 4.861642 4.910552 3.989983 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690753 4.799107 5.505112 5.269619 47 H 4.014947 4.757335 5.694860 6.019848 5.451295 48 H 2.667972 3.212438 3.980571 4.301692 3.905964 31 32 33 34 35 31 C 0.000000 32 H 6.463139 0.000000 33 H 3.022509 4.157387 0.000000 34 H 4.431279 4.800456 4.800461 0.000000 35 H 2.815099 7.094873 4.787310 3.515909 0.000000 36 H 7.816813 8.576152 8.518086 5.223349 5.213520 37 H 9.067072 8.097883 9.156251 5.586824 6.807408 38 H 10.965774 8.791212 10.749924 6.966048 8.935963 39 H 9.402970 7.105858 9.316881 4.983871 8.067075 40 H 7.093185 6.252377 7.430550 2.742325 5.604600 41 H 3.370407 5.086129 3.914539 3.164246 4.529034 42 H 3.392303 7.889309 4.569437 6.930116 6.067432 43 H 2.136292 7.998603 4.032685 6.554410 4.565079 44 H 2.767161 5.160404 2.733480 3.624401 2.602136 45 H 4.082685 4.580734 3.813232 2.537400 3.037202 46 H 4.264760 7.234227 6.100345 2.667621 3.062574 47 H 4.444937 8.479167 6.765138 3.926356 2.525893 48 H 3.092700 7.761458 5.618107 3.760812 2.483258 36 37 38 39 40 36 H 0.000000 37 H 2.331004 0.000000 38 H 4.731284 2.467769 0.000000 39 H 6.296201 4.959790 4.299592 0.000000 40 H 4.746707 4.296722 4.960278 2.483306 0.000000 41 H 8.201766 8.749512 10.023485 7.304198 5.427498 42 H 11.083688 12.179752 13.847911 11.548740 9.482946 43 H 9.694102 11.090847 13.061019 11.510282 9.209451 44 H 5.999791 7.019306 8.976928 8.267862 6.086960 45 H 4.752592 5.403812 7.238260 6.643505 4.579554 46 H 5.825149 6.874965 8.440238 6.319302 3.974045 47 H 5.436743 7.019934 8.906560 7.510343 5.108470 48 H 6.733967 8.116908 9.917107 8.031234 5.642232 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423709 5.905358 4.471911 0.000000 45 H 4.544723 7.154070 6.047155 1.775763 0.000000 46 H 3.528942 6.471859 6.104949 4.763977 4.384944 47 H 4.924635 6.946442 6.032993 4.946445 4.832041 48 H 3.565915 5.209353 4.607666 4.432772 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342940 0.0740206 0.0660839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0455567779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9911908751 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000015 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001354 -0.000009605 0.000004672 2 9 -0.000000683 -0.000001013 0.000000616 3 9 -0.000000615 0.000001482 0.000001875 4 8 -0.000002530 -0.000005673 0.000001525 5 7 -0.000002695 0.000000414 0.000000872 6 7 0.000000020 -0.000001674 0.000000596 7 7 -0.000002851 -0.000000061 0.000000841 8 7 0.000002084 -0.000001261 -0.000000547 9 7 -0.009857817 0.005781633 -0.008823509 10 6 -0.000000403 0.000000706 0.000001418 11 6 -0.000000458 0.000002439 0.000000207 12 6 0.000000579 -0.000000082 0.000000249 13 6 0.000002892 -0.000000449 -0.000000673 14 6 -0.000000246 -0.000002285 -0.000002775 15 6 -0.000003018 -0.000001391 -0.000000404 16 6 0.000008083 -0.000000998 0.000000090 17 6 -0.000006993 0.000004743 0.000001737 18 6 0.000011194 -0.000005115 0.000000717 19 6 0.009591367 -0.005625447 0.008587380 20 6 -0.000025773 0.000014401 -0.000023380 21 6 0.000019270 -0.000019592 0.000041541 22 6 -0.000128677 0.000059631 0.000057360 23 6 0.000314361 -0.000184372 0.000283013 24 6 0.000024335 0.000002675 -0.000151473 25 6 0.000042687 -0.000016406 0.000015055 26 6 0.000000537 0.000001025 -0.000000270 27 6 0.000000778 -0.000000145 0.000000529 28 6 0.000002735 0.000000324 -0.000000672 29 6 0.000000270 0.000000507 0.000000320 30 6 0.000000648 -0.000000117 -0.000000182 31 6 0.000000759 -0.000000331 -0.000000634 32 1 -0.000001266 0.000001185 0.000001261 33 1 -0.000000795 0.000000674 0.000000561 34 1 0.000003672 0.000005673 -0.000001902 35 1 0.000002041 0.000003079 0.000001372 36 1 -0.000001420 -0.000000253 0.000000105 37 1 0.000002444 -0.000003792 0.000003501 38 1 0.000001911 -0.000001337 -0.000005217 39 1 -0.000003583 0.000002156 0.000004365 40 1 0.000004425 -0.000002246 0.000001947 41 1 0.000001005 0.000000984 0.000000134 42 1 0.000000871 0.000000570 0.000000317 43 1 0.000000388 -0.000000215 -0.000000221 44 1 -0.000000627 -0.000000754 -0.000001406 45 1 -0.000001043 0.000001344 0.000000629 46 1 0.000001064 -0.000000228 -0.000000409 47 1 0.000000964 -0.000000850 -0.000001512 48 1 0.000001467 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857817 RMS 0.001679344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437957 RMS 0.000895803 Search for a local minimum. Step number 235 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313812 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86055 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89025 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10445 -0.00000 0.00000 -0.00000 -0.00000 -3.10445 D5 1.19017 -0.00000 0.00000 -0.00001 -0.00001 1.19016 D6 -0.92790 -0.00000 0.00000 -0.00001 -0.00001 -0.92791 D7 -3.03139 -0.00000 0.00000 -0.00001 -0.00001 -3.03140 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03826 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10628 0.00000 0.00000 0.00000 0.00000 0.10628 D14 -1.58759 0.00000 0.00000 0.00000 0.00000 -1.58758 D15 2.55543 0.00000 0.00000 0.00000 0.00000 2.55543 D16 0.50317 0.00000 0.00000 0.00001 0.00001 0.50317 D17 1.42472 0.00000 0.00000 0.00000 0.00000 1.42472 D18 -0.71545 0.00000 0.00000 0.00000 0.00000 -0.71545 D19 -2.76771 0.00000 0.00000 0.00000 0.00000 -2.76771 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02286 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04594 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99886 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33689 0.00000 0.00000 0.00002 0.00002 2.33690 D64 -0.80235 0.00000 0.00000 0.00001 0.00001 -0.80234 D65 -1.81458 0.00001 0.00000 0.00002 0.00002 -1.81456 D66 1.32937 0.00000 0.00000 0.00001 0.00001 1.32938 D67 0.27433 0.00000 0.00000 0.00002 0.00002 0.27434 D68 -2.86491 0.00000 0.00000 0.00001 0.00001 -2.86490 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84739 0.00001 0.00000 0.00002 0.00002 2.84741 D74 -0.29366 0.00001 0.00000 0.00002 0.00002 -0.29364 D75 -0.30896 0.00001 0.00000 0.00002 0.00002 -0.30894 D76 2.83317 0.00001 0.00000 0.00002 0.00002 2.83319 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00324 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12735 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033037 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997854 7.961453 6.676925 2 9 0 -2.063478 10.764267 2.812976 3 9 0 2.428322 9.543354 0.019546 4 8 0 1.047445 8.399227 4.456470 5 7 0 1.089064 11.116169 5.117645 6 7 0 2.051921 10.814642 6.012608 7 7 0 2.795576 12.356347 4.528942 8 7 0 -0.522240 7.364915 6.469264 9 7 0 3.799318 4.343154 11.942390 10 6 0 3.048931 11.586405 5.618377 11 6 0 1.553646 12.025722 4.237714 12 6 0 -0.155975 10.396310 5.119384 13 6 0 -0.093562 9.161790 4.176108 14 6 0 -1.385883 8.298929 4.350472 15 6 0 -1.353971 7.072836 3.431091 16 6 0 -1.511404 7.857985 5.780233 17 6 0 -2.202773 7.295110 8.044542 18 6 0 -0.884886 7.047091 7.757613 19 6 0 3.019420 4.800561 11.244246 20 6 0 0.116489 6.480617 8.667606 21 6 0 -0.085904 6.464256 10.054867 22 6 0 0.860814 5.912367 10.902949 23 6 0 2.040237 5.370360 10.372332 24 6 0 2.257777 5.392545 8.988113 25 6 0 1.302386 5.943537 8.147789 26 6 0 0.035843 9.647303 2.741443 27 6 0 1.180512 9.352380 2.001717 28 6 0 1.317539 9.841253 0.709939 29 6 0 0.344350 10.629996 0.111209 30 6 0 -0.802758 10.931868 0.839218 31 6 0 -0.936562 10.439854 2.128241 32 1 0 3.994325 11.598612 6.142695 33 1 0 0.957695 12.408562 3.421161 34 1 0 0.911123 8.008077 5.338952 35 1 0 -2.250448 8.920825 4.100785 36 1 0 -2.741095 7.099442 8.961087 37 1 0 -0.982336 6.907059 10.478631 38 1 0 0.703089 5.904711 11.976698 39 1 0 3.173958 4.975462 8.582434 40 1 0 1.462731 5.958290 7.075031 41 1 0 1.963303 8.752404 2.449082 42 1 0 0.488734 10.996708 -0.899325 43 1 0 -1.595925 11.543687 0.422212 44 1 0 -0.966058 11.065344 4.823614 45 1 0 -0.324340 10.071478 6.147912 46 1 0 -0.460714 6.479315 3.636824 47 1 0 -2.237352 6.447742 3.587120 48 1 0 -1.328392 7.382692 2.383075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864044 0.000000 3 F 8.733070 5.428642 0.000000 4 O 4.635354 4.239379 4.785619 0.000000 5 N 5.393189 3.920952 5.500725 2.796544 0.000000 6 N 5.838000 5.213128 6.137968 3.043808 1.348693 7 N 7.582399 5.393485 5.327519 4.326664 2.190160 8 N 2.554927 5.224888 7.419588 2.754097 4.300591 9 N 9.328385 12.607508 13.079599 8.947822 9.989812 10 C 7.129124 5.889220 5.992172 3.938792 2.076760 11 C 6.571467 4.087143 4.971937 3.668182 1.348110 12 C 4.053485 3.015540 5.780526 2.424049 1.438167 13 C 4.016193 2.882123 4.876731 1.400715 2.470768 14 C 2.850390 2.983441 5.903701 2.437700 3.827631 15 C 3.745321 3.809479 5.661082 2.928739 5.016117 16 C 1.739051 4.189973 7.179654 2.931381 4.221045 17 C 1.716550 6.278832 9.534265 4.965606 5.831244 18 C 2.543340 6.297294 8.779885 4.057058 5.236727 19 C 8.188972 11.510342 12.199893 7.931771 9.008242 20 C 3.981812 7.574867 9.461178 4.720319 5.919161 21 C 4.704417 8.651351 10.793973 6.030807 6.884548 22 C 6.078433 9.876238 11.579707 6.912046 7.784689 23 C 6.764034 10.152762 11.168915 6.719902 7.844155 24 C 6.289876 9.255320 9.884002 5.571429 7.007587 25 C 4.972675 7.939062 8.960734 4.440860 5.998616 26 C 5.247231 2.379049 3.625395 2.349968 2.985495 27 C 6.422694 3.629744 2.350001 2.636669 3.581665 28 C 7.600079 4.087298 1.341352 4.023542 4.594071 29 C 7.835820 3.621492 2.352049 4.934771 5.084817 30 C 6.908012 2.348026 3.611055 4.787696 4.681656 31 C 5.575116 1.357956 4.070965 3.677104 3.673840 32 H 7.899677 6.962768 6.646006 4.665139 3.118336 33 H 6.784036 3.493006 4.684351 4.141822 2.136726 34 H 4.131882 4.777593 5.740650 0.974862 3.121037 35 H 2.848773 2.256477 6.239787 3.357778 4.123819 36 H 2.454869 7.189532 10.613517 6.027772 6.751019 37 H 4.430241 8.649231 11.312609 6.527863 7.123726 38 H 6.783418 10.735129 12.617038 7.930638 8.622927 39 H 7.116065 9.707093 9.733688 5.767825 7.352539 40 H 4.905912 7.327801 7.972761 3.603816 5.529439 41 H 6.566076 4.516081 2.597016 2.234534 3.670547 42 H 8.875169 4.510986 2.592019 5.978596 6.048024 43 H 7.342973 2.557705 4.511988 5.757628 5.425775 44 H 4.146938 2.310334 6.075964 3.361126 2.076672 45 H 3.446700 3.824442 6.738912 2.745759 2.037287 46 H 4.228005 4.648483 5.551538 2.575350 5.108333 47 H 3.523717 4.388840 6.639195 3.918412 5.933107 48 H 4.643191 3.487150 4.936358 3.313142 5.221190 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328447 6.299774 0.000000 9 N 8.949629 10.962571 7.600132 0.000000 10 C 1.321009 1.357891 5.594484 9.644734 0.000000 11 C 2.205730 1.317771 5.568863 11.109767 2.082092 12 C 2.418193 3.591939 3.338515 9.941752 3.454959 13 C 3.272270 4.321668 2.944671 9.934229 4.223051 14 C 4.572746 5.829159 2.471344 10.008580 5.664155 15 C 5.680268 6.807314 3.163476 10.317449 6.673985 16 C 4.636066 6.352249 1.302432 8.861715 5.892705 17 C 5.883730 7.934675 2.304466 7.741600 7.202908 18 C 5.085698 7.222072 1.375633 6.838523 6.376255 19 C 8.029649 10.111149 6.474544 1.142307 8.814701 20 C 5.438629 7.670088 2.454112 5.371795 6.630693 21 C 6.311577 8.576451 3.722649 4.812148 7.466327 22 C 7.026127 9.268017 4.866240 3.489653 8.056628 23 C 6.974778 9.138914 5.077250 2.571886 7.890296 24 C 6.188306 8.286614 4.238317 3.493612 7.095417 25 C 5.371076 7.513309 2.857800 4.816107 6.425753 26 C 4.015940 4.260306 4.406519 11.267438 4.595168 27 C 4.357157 4.244893 5.177680 11.435360 4.643499 28 C 5.441058 4.805735 6.533519 12.749755 5.489630 29 C 6.146251 5.339023 7.199764 13.836113 6.209539 30 C 5.909899 5.347076 6.670777 13.706592 6.172867 31 C 4.915263 4.833753 5.335860 12.486626 5.420312 32 H 2.098681 2.148339 6.199209 9.290649 1.081124 33 H 3.233189 2.146558 6.076143 12.072156 3.142764 34 H 3.103553 4.807779 1.935405 8.085710 4.177647 35 H 5.074642 6.119518 3.319225 10.910797 6.123056 36 H 6.743088 8.828006 3.347084 7.698201 8.051767 37 H 6.664929 8.908769 4.061569 5.619645 7.859355 38 H 7.842011 10.073291 5.827989 3.467892 8.843804 39 H 6.477576 8.429202 4.882300 3.475656 7.246091 40 H 5.006000 7.013856 2.507120 5.635556 6.026072 41 H 4.118179 4.243455 4.925943 10.627103 4.388004 42 H 7.088831 6.052787 8.276962 14.837095 7.027289 43 H 6.714970 6.067201 7.428444 14.617483 6.969694 44 H 3.253423 3.987909 4.074103 10.889151 4.125929 45 H 2.493434 4.192322 2.732749 9.132044 3.735554 46 H 5.545516 6.777818 2.968297 9.575671 6.505884 47 H 6.584123 7.818504 3.477006 10.520514 7.647002 48 H 6.031444 6.808018 4.164990 11.265554 6.877452 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304421 1.554897 0.000000 14 C 4.747897 2.550079 1.563657 0.000000 15 C 5.799651 3.915483 2.550963 1.532836 0.000000 16 C 5.398511 2.952457 2.506671 1.501467 2.481877 17 C 7.140120 4.728992 4.785190 3.914219 4.696147 18 C 6.566802 4.325371 4.233831 3.664247 4.351953 19 C 10.170690 8.883101 8.869586 8.897718 9.237704 20 C 7.241378 5.291197 5.235109 4.919454 5.471203 21 C 8.213239 6.310701 6.468118 6.131565 6.771467 22 C 9.070748 7.388452 7.531266 7.326546 7.879125 23 C 9.064444 7.594536 7.571078 7.521809 7.912009 24 C 8.189085 6.769854 6.549152 6.575031 6.837294 25 C 7.234970 5.579000 5.299063 5.214813 5.529809 26 C 3.193655 2.500482 1.520110 2.535428 3.005841 27 C 3.505092 3.549062 2.527364 3.634941 3.696355 28 C 4.156062 4.682152 3.803578 4.789649 4.712300 29 C 4.520895 5.038527 4.344053 5.137989 5.153572 30 C 4.277725 4.361763 3.843302 4.427337 4.681215 31 C 3.628496 3.091625 2.556923 3.118295 3.634345 32 H 3.125426 4.440460 5.149406 6.560991 7.512637 33 H 1.080964 2.858913 3.495228 4.821313 5.814970 34 H 4.215095 2.624988 1.921628 2.517524 3.105683 35 H 4.912256 2.757067 2.171611 1.093878 2.160376 36 H 8.063701 5.684264 5.844547 4.953093 5.701374 37 H 8.460553 6.448199 6.752446 6.297181 7.059279 38 H 9.903641 8.242282 8.490726 8.261683 8.866984 39 H 8.438493 7.243394 6.900561 7.053162 7.171991 40 H 6.698683 5.112805 4.592190 4.584366 4.738599 41 H 3.752551 3.784744 2.716784 3.877883 3.845725 42 H 5.346221 6.082844 5.428260 6.192945 6.127384 43 H 4.970936 5.045132 4.692789 5.099393 5.394480 44 H 2.759440 1.091477 2.191810 2.837810 4.246141 45 H 3.315833 1.091664 2.183758 2.738538 4.175298 46 H 5.931387 4.199250 2.760670 2.162459 1.092017 47 H 6.775603 4.719232 3.508389 2.175914 1.093366 48 H 5.770923 4.236018 2.811577 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227130 1.371374 0.000000 19 C 7.728626 6.613032 5.696237 0.000000 20 C 3.589444 2.535860 1.466879 4.229500 0.000000 21 C 4.716675 3.035269 2.501088 3.718272 1.402042 22 C 5.971186 4.412259 3.772029 2.451974 2.423568 23 C 6.315838 5.208302 4.266676 1.429582 2.799922 24 C 5.529522 4.940302 3.758721 2.453708 2.423167 25 C 4.145823 3.758132 2.480772 3.720571 1.401790 26 C 3.850958 6.218285 5.724580 10.231828 6.719659 27 C 4.874096 7.224591 6.535333 10.465419 7.335752 28 C 6.135483 8.524778 7.894792 11.801551 8.721288 29 C 6.577666 8.974802 8.533213 12.848456 9.512160 30 C 5.862130 8.191626 7.934887 12.667541 9.052200 31 C 4.509272 6.818748 6.572925 11.425978 7.716720 32 H 6.666087 7.780821 6.865203 8.555102 6.899758 33 H 5.689413 7.583640 7.137597 11.105541 7.960738 34 H 2.466961 4.186274 3.162130 7.043122 3.747601 35 H 2.120462 4.265963 4.329899 9.786578 5.693229 36 H 3.493617 1.080801 2.212826 6.609176 2.938514 37 H 4.822771 2.750426 2.726361 4.586671 2.160806 38 H 6.864069 5.083217 4.650524 2.668525 3.409671 39 H 6.173645 5.880420 4.631004 2.672024 3.408939 40 H 3.759098 4.020318 2.676324 4.598475 2.149765 41 H 4.895931 7.126645 6.261053 9.699864 6.873266 42 H 7.646478 10.046830 9.613994 13.865891 10.585831 43 H 6.503840 8.747491 8.633254 13.560516 9.826168 44 H 3.391117 5.110627 4.976073 9.816112 6.080124 45 H 2.538476 3.851485 3.471638 8.058283 4.408795 46 H 2.756607 4.809185 4.181291 8.532433 5.063786 47 H 2.706572 4.537382 4.425087 9.432838 5.599374 48 H 3.435125 5.729260 5.403239 10.202511 6.511279 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789152 2.426585 1.401384 0.000000 25 C 2.415666 2.790495 2.412788 1.386545 0.000000 26 C 7.977016 9.013351 8.974425 7.877870 6.674623 27 C 8.648601 9.548184 9.309286 8.102501 7.029173 28 C 10.035011 10.933535 10.671130 9.444745 8.397263 29 C 10.789571 11.789164 11.654632 10.482915 9.352398 30 C 10.266529 11.368445 11.397072 10.317726 9.095619 31 C 8.908445 10.036144 10.125519 9.095986 7.839944 32 H 7.636424 8.050608 7.778136 7.044662 6.576231 33 H 8.968273 9.908939 9.951229 9.050174 8.016007 34 H 5.061353 5.945804 5.793734 4.687308 3.507845 35 H 6.794930 8.062270 8.387376 7.527205 6.153463 36 H 2.941064 4.260719 5.276597 5.282324 4.283376 37 H 1.085929 2.136974 3.392447 3.874756 3.403110 38 H 2.151520 1.085299 2.155803 3.407493 3.875721 39 H 3.874438 3.407817 2.155226 1.085321 2.151480 40 H 3.396129 3.875225 3.398731 2.147568 1.084776 41 H 8.202612 8.986053 8.615221 7.357601 6.387629 42 H 11.868767 12.856229 12.693037 11.502068 10.394558 43 H 10.994036 12.148793 12.261180 11.227744 9.972283 44 H 7.022157 8.176120 8.500525 7.740595 6.513746 45 H 5.322894 6.427532 6.748145 6.051982 4.866790 46 H 6.428995 7.407052 7.269910 6.099799 4.872821 47 H 6.816212 7.962827 8.093060 7.105656 5.795142 48 H 7.825835 8.918673 8.900863 7.774820 6.498007 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571867 5.487331 6.306214 7.116133 7.182160 33 H 2.989378 3.377087 3.751172 3.807265 3.456335 34 H 3.193780 3.607889 4.995345 5.875797 5.633254 35 H 2.757301 4.045221 5.007550 5.056773 4.096086 36 H 7.272341 8.299853 9.595388 10.015244 9.187458 37 H 8.271016 9.083809 10.455921 11.095215 10.447470 38 H 9.987099 10.564782 11.950472 12.776809 12.311919 39 H 8.111168 8.150895 9.439195 10.570813 10.547533 40 H 5.867266 6.110483 7.457404 8.459930 8.291820 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711103 3.937653 4.861640 4.910545 3.989974 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329328 3.690760 4.799112 5.505111 5.269614 47 H 4.014944 4.757333 5.694851 6.019833 5.451276 48 H 2.667963 3.212430 3.980560 4.301677 3.905949 31 32 33 34 35 31 C 0.000000 32 H 6.463142 0.000000 33 H 3.022526 4.157389 0.000000 34 H 4.431269 4.800424 4.800454 0.000000 35 H 2.815080 7.094866 4.787315 3.515921 0.000000 36 H 7.816807 8.576231 8.518132 5.223425 5.213511 37 H 9.067070 8.098035 9.156317 5.586925 6.807370 38 H 10.965769 8.791379 10.749982 6.966139 8.935901 39 H 9.402796 7.105733 9.316734 4.983709 8.066923 40 H 7.093077 6.252315 7.430466 2.742237 5.604502 41 H 3.370408 5.086131 3.914547 3.164247 4.529038 42 H 3.392302 7.889328 4.569448 6.930110 6.067413 43 H 2.136292 7.998615 4.032701 6.554401 4.565053 44 H 2.767154 5.160402 2.733484 3.624398 2.602134 45 H 4.082679 4.580724 3.813233 2.537402 3.037207 46 H 4.264754 7.234222 6.100358 2.667638 3.062577 47 H 4.444923 8.479164 6.765149 3.926380 2.525898 48 H 3.092687 7.761446 5.618113 3.760817 2.483258 36 37 38 39 40 36 H 0.000000 37 H 2.330920 0.000000 38 H 4.731141 2.467704 0.000000 39 H 6.296231 4.959981 4.299968 0.000000 40 H 4.746745 4.296861 4.960471 2.483247 0.000000 41 H 8.201820 8.749615 10.023621 7.304039 5.427435 42 H 11.083690 12.179785 13.847973 11.548575 9.482862 43 H 9.694076 11.090824 13.060998 11.510109 9.209345 44 H 5.999818 7.019318 8.976904 8.267716 6.086862 45 H 4.752648 5.403854 7.238254 6.643370 4.579463 46 H 5.825158 6.874982 8.440267 6.319136 3.973961 47 H 5.436726 7.019898 8.906520 7.510197 5.108395 48 H 6.733959 8.116897 9.917104 8.031063 5.642139 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423715 5.905350 4.471899 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528956 6.471858 6.104941 4.763980 4.384951 47 H 4.924642 6.946425 6.032970 4.946448 4.832053 48 H 3.565911 5.209338 4.607650 4.432769 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344406 0.0740748 0.0661365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9320413648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8776945181 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000346 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002571 0.000006213 -0.000028422 2 9 0.000002178 0.000000878 -0.000004346 3 9 0.000007254 -0.000000185 -0.000003852 4 8 0.000002072 0.000004700 -0.000012653 5 7 0.000004388 0.000002878 0.000001862 6 7 -0.000001140 0.000003126 -0.000004287 7 7 0.000005667 0.000004029 0.000001149 8 7 -0.000005747 0.000011529 0.000003830 9 7 0.035486143 -0.020806982 0.031761919 10 6 -0.000003279 0.000001182 -0.000000909 11 6 -0.000004199 -0.000003153 0.000004416 12 6 -0.000005682 -0.000003939 0.000002100 13 6 -0.000001735 -0.000009807 0.000001684 14 6 0.000001329 -0.000005819 -0.000000162 15 6 -0.000001128 0.000004248 -0.000003560 16 6 -0.000023790 0.000007447 -0.000000439 17 6 0.000028360 -0.000007621 -0.000005392 18 6 -0.000042144 0.000007847 -0.000007164 19 6 -0.034529698 0.020249996 -0.030907435 20 6 0.000093186 -0.000048828 0.000083869 21 6 -0.000079021 0.000052703 -0.000152716 22 6 0.000461054 -0.000213960 -0.000206612 23 6 -0.001132825 0.000663691 -0.001017766 24 6 -0.000087344 -0.000008604 0.000546418 25 6 -0.000144827 0.000077093 -0.000052245 26 6 0.000003746 0.000001484 0.000002936 27 6 -0.000000513 0.000001845 -0.000001047 28 6 -0.000005961 0.000002343 0.000004210 29 6 0.000002180 -0.000000089 -0.000000472 30 6 -0.000000407 0.000000353 0.000000142 31 6 -0.000001869 -0.000000123 0.000001184 32 1 -0.000001031 0.000001214 0.000001177 33 1 -0.000000951 0.000000023 0.000000787 34 1 -0.000005418 -0.000005105 0.000014673 35 1 0.000002560 0.000001620 0.000001212 36 1 0.000003226 -0.000001651 -0.000003879 37 1 -0.000013662 0.000006744 -0.000014419 38 1 -0.000011194 0.000002319 0.000018190 39 1 0.000014693 -0.000004096 -0.000013661 40 1 -0.000014705 0.000006772 -0.000006582 41 1 -0.000000020 0.000000592 0.000001800 42 1 0.000000880 0.000000627 0.000000001 43 1 0.000000205 -0.000000162 -0.000000372 44 1 0.000000094 -0.000000356 -0.000000987 45 1 -0.000002238 -0.000001659 -0.000001597 46 1 0.000000911 -0.000000362 0.000000801 47 1 0.000001240 0.000000592 0.000000410 48 1 0.000001736 -0.000001589 -0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486143 RMS 0.006045029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971423 RMS 0.003224564 Search for a local minimum. Step number 236 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08013 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09101 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10445 0.00000 0.00000 0.00000 0.00000 -3.10445 D5 1.19016 0.00000 0.00000 0.00000 0.00000 1.19016 D6 -0.92791 0.00000 0.00000 0.00000 0.00000 -0.92791 D7 -3.03140 -0.00000 0.00000 -0.00000 -0.00000 -3.03140 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10628 -0.00000 0.00000 -0.00000 -0.00000 0.10628 D14 -1.58758 0.00000 0.00000 0.00000 0.00000 -1.58758 D15 2.55543 0.00000 0.00000 0.00000 0.00000 2.55544 D16 0.50317 0.00000 0.00000 0.00000 0.00000 0.50317 D17 1.42472 0.00000 0.00000 0.00000 0.00000 1.42472 D18 -0.71545 0.00000 0.00000 0.00000 0.00000 -0.71544 D19 -2.76771 0.00000 0.00000 0.00000 0.00000 -2.76771 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04594 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05255 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08685 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33690 0.00001 0.00000 0.00001 0.00001 2.33691 D64 -0.80234 0.00001 0.00000 0.00001 0.00001 -0.80233 D65 -1.81456 0.00000 0.00000 0.00000 0.00000 -1.81456 D66 1.32938 0.00000 0.00000 0.00000 0.00000 1.32939 D67 0.27434 0.00001 0.00000 0.00001 0.00001 0.27435 D68 -2.86490 0.00001 0.00000 0.00001 0.00001 -2.86489 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09581 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84741 -0.00000 0.00000 -0.00000 -0.00000 2.84741 D74 -0.29364 -0.00000 0.00000 -0.00000 -0.00000 -0.29365 D75 -0.30894 0.00000 0.00000 0.00000 0.00000 -0.30894 D76 2.83319 0.00000 0.00000 0.00000 0.00000 2.83319 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998410 7.961906 6.676309 2 9 0 -2.063551 10.764662 2.812383 3 9 0 2.428420 9.543409 0.019370 4 8 0 1.047063 8.399398 4.456171 5 7 0 1.088818 11.116345 5.117337 6 7 0 2.051584 10.814762 6.012376 7 7 0 2.795461 12.356412 4.528763 8 7 0 -0.522821 7.365222 6.468832 9 7 0 3.816811 4.332363 11.958902 10 6 0 3.048676 11.586459 5.618221 11 6 0 1.553530 12.025863 4.237439 12 6 0 -0.156273 10.396568 5.118975 13 6 0 -0.093865 9.162041 4.175709 14 6 0 -1.386255 8.299270 4.349970 15 6 0 -1.354352 7.073172 3.430596 16 6 0 -1.511913 7.858347 5.779724 17 6 0 -2.203445 7.295518 8.043988 18 6 0 -0.885559 7.047420 7.757163 19 6 0 3.018913 4.800397 11.244537 20 6 0 0.115747 6.480884 8.667246 21 6 0 -0.086679 6.464518 10.054428 22 6 0 0.860057 5.912532 10.902550 23 6 0 2.039330 5.370527 10.372120 24 6 0 2.256908 5.392701 8.988111 25 6 0 1.301609 5.943748 8.147597 26 6 0 0.035698 9.647542 2.741053 27 6 0 1.180412 9.352535 2.001431 28 6 0 1.317592 9.841391 0.709663 29 6 0 0.344515 10.630202 0.110841 30 6 0 -0.802638 10.932160 0.838744 31 6 0 -0.936595 10.440162 2.127758 32 1 0 3.994029 11.598606 6.142615 33 1 0 0.957669 12.408737 3.420836 34 1 0 0.910632 8.008260 5.338651 35 1 0 -2.250759 8.921220 4.100210 36 1 0 -2.741838 7.099886 8.960496 37 1 0 -0.983107 6.907365 10.478166 38 1 0 0.702272 5.904884 11.976301 39 1 0 3.173108 4.975558 8.582511 40 1 0 1.462066 5.958465 7.074853 41 1 0 1.963119 8.752504 2.448871 42 1 0 0.489017 10.996898 -0.899682 43 1 0 -1.595722 11.544035 0.421662 44 1 0 -0.966284 11.065657 4.823133 45 1 0 -0.324747 10.071750 6.147488 46 1 0 -0.461150 6.479593 3.636404 47 1 0 -2.237786 6.448139 3.586560 48 1 0 -1.328669 7.383019 2.382578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864085 0.000000 3 F 8.733067 5.428644 0.000000 4 O 4.635327 4.239390 4.785615 0.000000 5 N 5.393173 3.920960 5.500720 2.796549 0.000000 6 N 5.837982 5.213138 6.137953 3.043817 1.348691 7 N 7.582386 5.393480 5.327507 4.326676 2.190163 8 N 2.554921 5.224908 7.419561 2.754062 4.300564 9 N 9.355566 12.633762 13.100956 8.972360 10.013560 10 C 7.129108 5.889222 5.992153 3.938803 2.076760 11 C 6.571453 4.087137 4.971933 3.668188 1.348109 12 C 4.053469 3.015555 5.780526 2.424049 1.438170 13 C 4.016180 2.882137 4.876733 1.400714 2.470771 14 C 2.850387 2.983465 5.903705 2.437692 3.827630 15 C 3.745321 3.809495 5.661086 2.928732 5.016117 16 C 1.739040 4.189999 7.179648 2.931363 4.221033 17 C 1.716563 6.278871 9.534237 4.965559 5.831210 18 C 2.543359 6.297334 8.779856 4.057021 5.236698 19 C 8.189751 11.511087 12.200378 7.932396 9.008832 20 C 3.981864 7.574928 9.461146 4.720297 5.919141 21 C 4.704470 8.651386 10.793872 6.030722 6.884487 22 C 6.078554 9.876308 11.579579 6.911966 7.784645 23 C 6.764104 10.152830 11.168875 6.719904 7.844148 24 C 6.289961 9.255482 9.884134 5.571574 7.007670 25 C 4.972707 7.939145 8.960767 4.440905 5.998627 26 C 5.247229 2.379052 3.625400 2.349969 2.985493 27 C 6.422685 3.629743 2.350005 2.636665 3.581659 28 C 7.600079 4.087296 1.341356 4.023538 4.594065 29 C 7.835835 3.621490 2.352051 4.934770 5.084813 30 C 6.908038 2.348022 3.611057 4.787698 4.681654 31 C 5.575137 1.357954 4.070969 3.677108 3.673841 32 H 7.899659 6.962771 6.645983 4.665151 3.118336 33 H 6.784023 3.492988 4.684355 4.141824 2.136724 34 H 4.131838 4.777608 5.740654 0.974870 3.121045 35 H 2.848780 2.256508 6.239799 3.357773 4.123821 36 H 2.454876 7.189572 10.613487 6.027723 6.750981 37 H 4.430308 8.649297 11.312545 6.527800 7.123685 38 H 6.783532 10.735205 12.616919 7.930563 8.622885 39 H 7.116145 9.707250 9.733818 5.767966 7.352617 40 H 4.905961 7.327902 7.972797 3.603869 5.529458 41 H 6.566052 4.516081 2.597020 2.234524 3.670539 42 H 8.875188 4.510982 2.592020 5.978594 6.048020 43 H 7.343009 2.557700 4.511990 5.757631 5.425775 44 H 4.146934 2.310348 6.075969 3.361126 2.076673 45 H 3.446675 3.824460 6.738910 2.745756 2.037292 46 H 4.227998 4.648496 5.551533 2.575341 5.108331 47 H 3.523718 4.388859 6.639203 3.918402 5.933104 48 H 4.643196 3.487162 4.936370 3.313143 5.221195 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328423 6.299749 0.000000 9 N 8.972106 10.983419 7.627025 0.000000 10 C 1.321009 1.357890 5.594459 9.665204 0.000000 11 C 2.205725 1.317773 5.568835 11.132537 2.082089 12 C 2.418199 3.591945 3.338492 9.967175 3.454965 13 C 3.272275 4.321673 2.944651 9.959782 4.223057 14 C 4.572749 5.829161 2.471344 10.035143 5.664158 15 C 5.680272 6.807315 3.163481 10.343353 6.673988 16 C 4.636058 6.352241 1.302438 8.888762 5.892697 17 C 5.883689 7.934640 2.304446 7.768547 7.202867 18 C 5.085662 7.222041 1.375636 6.865742 6.376218 19 C 8.030182 10.111623 6.475304 1.168766 8.815155 20 C 5.438594 7.670055 2.454149 5.398982 6.630651 21 C 6.311496 8.576370 3.722631 4.838424 7.466235 22 C 7.026052 9.267931 4.866263 3.514997 8.056527 23 C 6.974756 9.138881 5.077311 2.599057 7.890256 24 C 6.188369 8.286682 4.238455 3.518979 7.095470 25 C 5.371072 7.513310 2.857864 4.842401 6.425743 26 C 4.015938 4.260302 4.406503 11.292329 4.595163 27 C 4.357147 4.244887 5.177653 11.458794 4.643489 28 C 5.441044 4.805721 6.533496 12.772661 5.489613 29 C 6.146240 5.339005 7.199751 13.859876 6.209521 30 C 5.909893 5.347060 6.670775 13.731516 6.172854 31 C 4.915262 4.833744 5.335859 12.512053 5.420306 32 H 2.098681 2.148337 6.199185 9.309075 1.081124 33 H 3.233185 2.146560 6.076115 12.095498 3.142761 34 H 3.103568 4.807798 1.935354 8.110846 4.177666 35 H 5.074647 6.119522 3.319227 10.937644 6.123061 36 H 6.743042 8.827967 3.347063 7.724345 8.051720 37 H 6.664862 8.908709 4.061559 5.644681 7.859279 38 H 7.841935 10.073206 5.828006 3.489051 8.843703 39 H 6.477632 8.429265 4.882420 3.496866 7.246138 40 H 5.005997 7.013860 2.507190 5.660651 6.026061 41 H 4.118167 4.243453 4.925904 10.649625 4.387996 42 H 7.088818 6.052766 8.276949 14.860465 7.027268 43 H 6.714965 6.067184 7.428449 14.642801 6.969681 44 H 3.253426 3.987911 4.074089 10.914872 4.125931 45 H 2.493446 4.192332 2.732726 9.157816 3.735566 46 H 5.545519 6.777819 2.968298 9.600809 6.505887 47 H 6.584124 7.818505 3.477016 10.546600 7.647003 48 H 6.031452 6.808024 4.164994 11.291078 6.877459 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304421 1.554896 0.000000 14 C 4.747894 2.550075 1.563654 0.000000 15 C 5.799648 3.915479 2.550959 1.532835 0.000000 16 C 5.398498 2.952443 2.506660 1.501466 2.481880 17 C 7.140087 4.728967 4.785166 3.914215 4.696145 18 C 6.566773 4.325354 4.233818 3.664259 4.351967 19 C 10.171240 8.883774 8.870267 8.898464 9.238432 20 C 7.241354 5.291201 5.235117 4.919493 5.471243 21 C 8.213173 6.310670 6.468076 6.131562 6.771455 22 C 9.070691 7.388454 7.531246 7.326578 7.879136 23 C 9.064426 7.594557 7.571103 7.521865 7.912069 24 C 8.189168 6.769959 6.549295 6.575191 6.837481 25 C 7.234980 5.579031 5.299118 5.214889 5.529902 26 C 3.193649 2.500481 1.520111 2.535430 3.005843 27 C 3.505086 3.549058 2.527362 3.634940 3.696355 28 C 4.156054 4.682150 3.803578 4.789652 4.712303 29 C 4.520885 5.038529 4.344057 5.137998 5.153580 30 C 4.277714 4.361768 3.843308 4.427350 4.681226 31 C 3.628488 3.091631 2.556931 3.118308 3.634355 32 H 3.125425 4.440466 5.149412 6.560995 7.512641 33 H 1.080963 2.858909 3.495224 4.821306 5.814963 34 H 4.215106 2.624987 1.921628 2.517512 3.105674 35 H 4.912256 2.757065 2.171610 1.093878 2.160373 36 H 8.063666 5.684236 5.844521 4.953087 5.701370 37 H 8.460510 6.448188 6.752427 6.297199 7.059289 38 H 9.903586 8.242284 8.490709 8.261716 8.866999 39 H 8.438572 7.243495 6.900700 7.053315 7.172175 40 H 6.698701 5.112850 4.592260 4.584461 4.738711 41 H 3.752548 3.784735 2.716776 3.877874 3.845719 42 H 5.346211 6.082847 5.428264 6.192955 6.127393 43 H 4.970925 5.045140 4.692796 5.099409 5.394493 44 H 2.759438 1.091476 2.191809 2.837808 4.246139 45 H 3.315836 1.091664 2.183756 2.738532 4.175292 46 H 5.931382 4.199246 2.760666 2.162457 1.092017 47 H 6.775598 4.719225 3.508384 2.175911 1.093365 48 H 5.770926 4.236019 2.811580 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433491 0.000000 18 C 2.227148 1.371366 0.000000 19 C 7.729400 6.613786 5.696998 0.000000 20 C 3.589494 2.535889 1.466911 4.230228 0.000000 21 C 4.716687 3.035313 2.501081 3.718919 1.401969 22 C 5.971246 4.412377 3.772082 2.452439 2.423552 23 C 6.315907 5.208352 4.266725 1.430294 2.799939 24 C 5.529662 4.940326 3.758779 2.454167 2.423152 25 C 4.145892 3.758114 2.480772 3.721212 1.401720 26 C 3.850954 6.218271 5.724571 10.232479 6.719665 27 C 4.874086 7.224562 6.535308 10.465995 7.335734 28 C 6.135478 8.524758 7.894771 11.802105 8.721272 29 C 6.577670 8.974800 8.533209 12.849055 9.512163 30 C 5.862140 8.191640 7.934898 12.668200 9.052223 31 C 4.509282 6.818759 6.572938 11.426664 7.716749 32 H 6.666080 7.780775 6.865161 8.555472 6.899704 33 H 5.689397 7.583612 7.137572 11.106117 7.960722 34 H 2.466930 4.186206 3.162075 7.043772 3.747569 35 H 2.120462 4.265973 4.329920 9.787340 5.693278 36 H 3.493606 1.080799 2.212812 6.609898 2.938529 37 H 4.822796 2.750475 2.726351 4.587243 2.160740 38 H 6.864124 5.083320 4.650561 2.668744 3.409638 39 H 6.173776 5.880437 4.631046 2.672235 3.408906 40 H 3.759183 4.020311 2.676324 4.599039 2.149700 41 H 4.895911 7.126598 6.261010 9.700391 6.873226 42 H 7.646483 10.046830 9.613990 13.866472 10.585832 43 H 6.503856 8.747518 8.633276 13.561199 9.826204 44 H 3.391108 5.110618 4.976070 9.816807 6.080143 45 H 2.538458 3.851452 3.471619 8.058978 4.408803 46 H 2.756609 4.809171 4.181293 8.533125 5.063812 47 H 2.706575 4.537389 4.425109 9.433587 5.599426 48 H 3.435130 5.729263 5.403253 10.203221 6.511316 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788947 2.426209 1.401182 0.000000 25 C 2.415481 2.790288 2.412741 1.386619 0.000000 26 C 7.976971 9.013318 8.974441 7.878019 6.674679 27 C 8.648521 9.548098 9.309273 8.102644 7.029216 28 C 10.034933 10.933445 10.671111 9.444886 8.397306 29 C 10.789521 11.789113 11.654631 10.483062 9.352451 30 C 10.266511 11.368439 11.397096 10.317878 9.095683 31 C 8.908434 10.036153 10.125554 9.096141 7.840010 32 H 7.636316 8.050478 7.778080 7.044693 6.576207 33 H 8.968218 9.908897 9.951218 9.050267 8.016024 34 H 5.061257 5.945722 5.793739 4.687448 3.507885 35 H 6.794949 8.062333 8.387439 7.527356 6.153535 36 H 2.941130 4.260873 5.276641 5.282301 4.283331 37 H 1.085933 2.137066 3.392381 3.874554 3.402946 38 H 2.151565 1.085309 2.155611 3.407125 3.875524 39 H 3.874243 3.407449 2.155030 1.085331 2.151523 40 H 3.395963 3.875021 3.398658 2.147655 1.084778 41 H 8.202503 8.985927 8.615187 7.357734 6.387659 42 H 11.868716 12.856171 12.693031 11.502214 10.394609 43 H 10.994038 12.148814 12.261216 11.227899 9.972352 44 H 7.022153 8.176156 8.500557 7.740700 6.513782 45 H 5.322873 6.427556 6.748176 6.052073 4.866814 46 H 6.428957 7.407026 7.269959 6.099996 4.872916 47 H 6.816219 7.962866 8.093133 7.105842 5.795239 48 H 7.825820 8.918676 8.900917 7.775011 6.498100 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571863 5.487320 6.306194 7.116112 7.182145 33 H 2.989370 3.377083 3.751169 3.807258 3.456322 34 H 3.193786 3.607893 4.995349 5.875803 5.633262 35 H 2.757307 4.045225 5.007561 5.056791 4.096108 36 H 7.272326 8.299823 9.595367 10.015243 9.187474 37 H 8.271001 9.083761 10.455878 11.095203 10.447488 38 H 9.987072 10.564703 11.950391 12.776767 12.311922 39 H 8.111314 8.151036 9.439333 10.570957 10.547682 40 H 5.867336 6.110536 7.457455 8.459994 8.291898 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711102 3.937651 4.861642 4.910552 3.989983 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690754 4.799107 5.505111 5.269618 47 H 4.014946 4.757334 5.694858 6.019847 5.451292 48 H 2.667971 3.212437 3.980570 4.301690 3.905962 31 32 33 34 35 31 C 0.000000 32 H 6.463136 0.000000 33 H 3.022511 4.157387 0.000000 34 H 4.431278 4.800446 4.800460 0.000000 35 H 2.815099 7.094871 4.787310 3.515910 0.000000 36 H 7.816819 8.576179 8.518103 5.223355 5.213520 37 H 9.067091 8.097940 9.156288 5.586845 6.807413 38 H 10.965785 8.791247 10.749944 6.966061 8.935966 39 H 9.402946 7.105756 9.316824 4.983845 8.067069 40 H 7.093161 6.252287 7.430495 2.742287 5.604595 41 H 3.370407 5.086122 3.914547 3.164246 4.529035 42 H 3.392303 7.889303 4.569442 6.930116 6.067433 43 H 2.136292 7.998599 4.032687 6.554409 4.565079 44 H 2.767160 5.160404 2.733477 3.624396 2.602135 45 H 4.082685 4.580736 3.813230 2.537394 3.037201 46 H 4.264759 7.234225 6.100350 2.667631 3.062574 47 H 4.444935 8.479166 6.765140 3.926364 2.525892 48 H 3.092698 7.761454 5.618110 3.760819 2.483259 36 37 38 39 40 36 H 0.000000 37 H 2.330992 0.000000 38 H 4.731280 2.467768 0.000000 39 H 6.296208 4.959790 4.299592 0.000000 40 H 4.746714 4.296722 4.960277 2.483306 0.000000 41 H 8.201769 8.749535 10.023502 7.304173 5.427469 42 H 11.083692 12.179773 13.847925 11.548717 9.482923 43 H 9.694107 11.090864 13.061029 11.510260 9.209429 44 H 5.999808 7.019335 8.976941 8.267817 6.086915 45 H 4.752612 5.403846 7.238274 6.643456 4.579500 46 H 5.825140 6.874965 8.440245 6.319330 3.974074 47 H 5.436730 7.019925 8.906561 7.510380 5.108510 48 H 6.733960 8.116909 9.917113 8.031253 5.642251 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423709 5.905358 4.471911 0.000000 45 H 4.544723 7.154070 6.047154 1.775763 0.000000 46 H 3.528943 6.471858 6.104948 4.763977 4.384945 47 H 4.924636 6.946440 6.032990 4.946444 4.832042 48 H 3.565915 5.209351 4.607663 4.432771 4.734098 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342939 0.0740208 0.0660838 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0457567552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9913908565 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245598 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001337 -0.000009550 0.000004690 2 9 -0.000000681 -0.000001010 0.000000617 3 9 -0.000000614 0.000001483 0.000001876 4 8 -0.000002505 -0.000005620 0.000001548 5 7 -0.000002674 0.000000378 0.000000851 6 7 0.000000010 -0.000001658 0.000000612 7 7 -0.000002852 -0.000000059 0.000000843 8 7 0.000002085 -0.000001269 -0.000000550 9 7 -0.009857846 0.005781540 -0.008823521 10 6 -0.000000403 0.000000708 0.000001420 11 6 -0.000000460 0.000002443 0.000000211 12 6 0.000000583 -0.000000059 0.000000248 13 6 0.000002878 -0.000000419 -0.000000667 14 6 -0.000000242 -0.000002254 -0.000002748 15 6 -0.000002983 -0.000001390 -0.000000403 16 6 0.000008070 -0.000001023 0.000000082 17 6 -0.000007008 0.000004695 0.000001722 18 6 0.000011198 -0.000005090 0.000000725 19 6 0.009591394 -0.005625359 0.008587392 20 6 -0.000025777 0.000014387 -0.000023383 21 6 0.000019292 -0.000019544 0.000041547 22 6 -0.000128681 0.000059621 0.000057359 23 6 0.000314362 -0.000184368 0.000283014 24 6 0.000024338 0.000002680 -0.000151472 25 6 0.000042661 -0.000016461 0.000015050 26 6 0.000000506 0.000000976 -0.000000290 27 6 0.000000793 -0.000000116 0.000000541 28 6 0.000002734 0.000000323 -0.000000672 29 6 0.000000272 0.000000510 0.000000321 30 6 0.000000648 -0.000000116 -0.000000181 31 6 0.000000757 -0.000000334 -0.000000635 32 1 -0.000001266 0.000001184 0.000001261 33 1 -0.000000792 0.000000667 0.000000556 34 1 0.000003652 0.000005630 -0.000001923 35 1 0.000002021 0.000003045 0.000001357 36 1 -0.000001420 -0.000000262 0.000000103 37 1 0.000002448 -0.000003782 0.000003499 38 1 0.000001913 -0.000001334 -0.000005217 39 1 -0.000003584 0.000002154 0.000004365 40 1 0.000004427 -0.000002238 0.000001947 41 1 0.000001002 0.000000979 0.000000132 42 1 0.000000871 0.000000570 0.000000317 43 1 0.000000387 -0.000000216 -0.000000221 44 1 -0.000000622 -0.000000745 -0.000001400 45 1 -0.000001047 0.000001333 0.000000625 46 1 0.000001068 -0.000000223 -0.000000415 47 1 0.000000968 -0.000000854 -0.000001505 48 1 0.000001458 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857846 RMS 0.001679342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437948 RMS 0.000895802 Search for a local minimum. Step number 237 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313812 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91557 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92690 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11206 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08013 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09101 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09719 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10445 -0.00000 0.00000 -0.00000 -0.00000 -3.10445 D5 1.19016 -0.00000 0.00000 -0.00001 -0.00001 1.19015 D6 -0.92791 -0.00000 0.00000 -0.00001 -0.00001 -0.92792 D7 -3.03140 -0.00000 0.00000 -0.00001 -0.00001 -3.03141 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10628 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58758 0.00000 0.00000 0.00000 0.00000 -1.58758 D15 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 D16 0.50317 0.00000 0.00000 0.00001 0.00001 0.50318 D17 1.42472 0.00000 0.00000 0.00000 0.00000 1.42473 D18 -0.71544 0.00000 0.00000 0.00000 0.00000 -0.71544 D19 -2.76771 0.00000 0.00000 0.00000 0.00000 -2.76770 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13232 0.00000 0.00000 0.00000 0.00000 3.13233 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05255 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08685 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33691 0.00000 0.00000 0.00002 0.00002 2.33692 D64 -0.80233 0.00000 0.00000 0.00001 0.00001 -0.80232 D65 -1.81456 0.00001 0.00000 0.00002 0.00002 -1.81454 D66 1.32939 0.00000 0.00000 0.00001 0.00001 1.32940 D67 0.27435 0.00000 0.00000 0.00002 0.00002 0.27436 D68 -2.86489 0.00000 0.00000 0.00001 0.00001 -2.86488 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09581 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03170 D73 2.84741 0.00001 0.00000 0.00002 0.00002 2.84743 D74 -0.29365 0.00001 0.00000 0.00002 0.00002 -0.29362 D75 -0.30894 0.00001 0.00000 0.00002 0.00002 -0.30892 D76 2.83319 0.00001 0.00000 0.00002 0.00002 2.83321 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033037 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997865 7.961431 6.676918 2 9 0 -2.063474 10.764278 2.812984 3 9 0 2.428313 9.543346 0.019539 4 8 0 1.047440 8.399216 4.456465 5 7 0 1.089077 11.116157 5.117645 6 7 0 2.051938 10.814619 6.012601 7 7 0 2.795594 12.356328 4.528939 8 7 0 -0.522242 7.364921 6.469267 9 7 0 3.799328 4.343189 11.942397 10 6 0 3.048950 11.586378 5.618368 11 6 0 1.553659 12.025712 4.237716 12 6 0 -0.155966 10.396305 5.119386 13 6 0 -0.093563 9.161787 4.176108 14 6 0 -1.385888 8.298934 4.350474 15 6 0 -1.353987 7.072843 3.431088 16 6 0 -1.511408 7.857985 5.780233 17 6 0 -2.202783 7.295089 8.044535 18 6 0 -0.884892 7.047086 7.757612 19 6 0 3.019427 4.800588 11.244252 20 6 0 0.116486 6.480619 8.667607 21 6 0 -0.085924 6.464227 10.054865 22 6 0 0.860797 5.912346 10.902948 23 6 0 2.040241 5.370379 10.372336 24 6 0 2.257797 5.392595 8.988121 25 6 0 1.302403 5.943578 8.147795 26 6 0 0.035841 9.647303 2.741443 27 6 0 1.180507 9.352375 2.001713 28 6 0 1.317533 9.841249 0.709936 29 6 0 0.344347 10.629999 0.111211 30 6 0 -0.802758 10.931877 0.839223 31 6 0 -0.936561 10.439861 2.128246 32 1 0 3.994347 11.598576 6.142680 33 1 0 0.957707 12.408561 3.421169 34 1 0 0.911122 8.008073 5.338950 35 1 0 -2.250450 8.920835 4.100791 36 1 0 -2.741108 7.099412 8.961076 37 1 0 -0.982373 6.906998 10.478627 38 1 0 0.703059 5.904665 11.976696 39 1 0 3.173994 4.975542 8.582445 40 1 0 1.462761 5.958354 7.075039 41 1 0 1.963296 8.752393 2.449075 42 1 0 0.488730 10.996712 -0.899323 43 1 0 -1.595922 11.543701 0.422220 44 1 0 -0.966046 11.065344 4.823619 45 1 0 -0.324330 10.071473 6.147914 46 1 0 -0.460734 6.479315 3.636817 47 1 0 -2.237372 6.447755 3.587117 48 1 0 -1.328408 7.382702 2.383073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864055 0.000000 3 F 8.733072 5.428642 0.000000 4 O 4.635360 4.239379 4.785619 0.000000 5 N 5.393211 3.920951 5.500725 2.796545 0.000000 6 N 5.838023 5.213127 6.137962 3.043804 1.348693 7 N 7.582421 5.393483 5.327518 4.326665 2.190160 8 N 2.554926 5.224885 7.419588 2.754095 4.300582 9 N 9.328386 12.607499 13.079597 8.947817 9.989785 10 C 7.129148 5.889219 5.992166 3.938789 2.076760 11 C 6.571489 4.087142 4.971939 3.668185 1.348110 12 C 4.053506 3.015540 5.780526 2.424050 1.438167 13 C 4.016202 2.882123 4.876731 1.400715 2.470768 14 C 2.850390 2.983441 5.903701 2.437699 3.827630 15 C 3.745308 3.809477 5.661081 2.928740 5.016117 16 C 1.739051 4.189974 7.179654 2.931382 4.221047 17 C 1.716550 6.278838 9.534268 4.965611 5.831260 18 C 2.543340 6.297295 8.779887 4.057060 5.236728 19 C 8.188973 11.510333 12.199892 7.931766 9.008218 20 C 3.981812 7.574864 9.461179 4.720319 5.919153 21 C 4.704417 8.651357 10.793985 6.030819 6.884564 22 C 6.078433 9.876240 11.579717 6.912055 7.784696 23 C 6.764035 10.152755 11.168915 6.719899 7.844136 24 C 6.289877 9.255305 9.883990 5.571413 7.007543 25 C 4.972677 7.939048 8.960722 4.440843 5.998574 26 C 5.247238 2.379049 3.625395 2.349968 2.985494 27 C 6.422698 3.629744 2.350001 2.636669 3.581664 28 C 7.600082 4.087298 1.341352 4.023542 4.594071 29 C 7.835825 3.621492 2.352049 4.934771 5.084816 30 C 6.908019 2.348026 3.611055 4.787696 4.681655 31 C 5.575124 1.357956 4.070965 3.677104 3.673839 32 H 7.899701 6.962767 6.645998 4.665135 3.118336 33 H 6.784056 3.493005 4.684359 4.141827 2.136726 34 H 4.131889 4.777592 5.740650 0.974862 3.121030 35 H 2.848775 2.256477 6.239788 3.357777 4.123818 36 H 2.454868 7.189539 10.613520 6.027778 6.751038 37 H 4.430240 8.649247 11.312631 6.527886 7.123767 38 H 6.783418 10.735136 12.617055 7.930653 8.622948 39 H 7.116067 9.707070 9.733665 5.767798 7.352474 40 H 4.905914 7.327779 7.972737 3.603780 5.529373 41 H 6.566079 4.516081 2.597016 2.234533 3.670546 42 H 8.875174 4.510986 2.592019 5.978596 6.048024 43 H 7.342980 2.557705 4.511988 5.757628 5.425774 44 H 4.146961 2.310334 6.075964 3.361126 2.076671 45 H 3.446725 3.824442 6.738912 2.745759 2.037287 46 H 4.227991 4.648482 5.551538 2.575351 5.108334 47 H 3.523696 4.388837 6.639195 3.918413 5.933107 48 H 4.643180 3.487148 4.936357 3.313143 5.221189 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328436 6.299766 0.000000 9 N 8.949596 10.962539 7.600132 0.000000 10 C 1.321009 1.357891 5.594474 9.644699 0.000000 11 C 2.205730 1.317771 5.568856 11.109740 2.082092 12 C 2.418193 3.591939 3.338506 9.941733 3.454959 13 C 3.272268 4.321668 2.944668 9.934221 4.223049 14 C 4.572744 5.829159 2.471345 10.008581 5.664154 15 C 5.680266 6.807314 3.163485 10.317464 6.673983 16 C 4.636067 6.352252 1.302432 8.861715 5.892706 17 C 5.883749 7.934692 2.304466 7.741601 7.202927 18 C 5.085700 7.222075 1.375634 6.838524 6.376257 19 C 8.029619 10.111120 6.474544 1.142307 8.814670 20 C 5.438620 7.670082 2.454112 5.371795 6.630685 21 C 6.311598 8.576472 3.722652 4.812148 7.466350 22 C 7.026137 9.268028 4.866241 3.489653 8.056640 23 C 6.974753 9.138892 5.077251 2.571886 7.890270 24 C 6.188251 8.286562 4.238315 3.493612 7.095359 25 C 5.371024 7.513262 2.857797 4.816107 6.425700 26 C 4.015936 4.260305 4.406517 11.267432 4.595164 27 C 4.357151 4.244892 5.177679 11.435356 4.643494 28 C 5.441053 4.805733 6.533518 12.749752 5.489625 29 C 6.146247 5.339021 7.199763 13.836107 6.209534 30 C 5.909896 5.347074 6.670776 13.706585 6.172864 31 C 4.915260 4.833751 5.335857 12.486618 5.420309 32 H 2.098681 2.148339 6.199200 9.290609 1.081124 33 H 3.233189 2.146558 6.076137 12.072132 3.142764 34 H 3.103541 4.807773 1.935405 8.085705 4.177637 35 H 5.074640 6.119516 3.319224 10.910795 6.123054 36 H 6.743112 8.828028 3.347084 7.698204 8.051791 37 H 6.664978 8.908817 4.061574 5.619645 7.859407 38 H 7.842038 10.073319 5.827991 3.467892 8.843834 39 H 6.477494 8.429123 4.882297 3.475657 7.246002 40 H 5.005918 7.013782 2.507116 5.635555 6.025989 41 H 4.118173 4.243454 4.925943 10.627101 4.387999 42 H 7.088827 6.052785 8.276961 14.837089 7.027284 43 H 6.714968 6.067199 7.428442 14.617475 6.969691 44 H 3.253424 3.987908 4.074095 10.889131 4.125929 45 H 2.493436 4.192323 2.732738 9.132023 3.735555 46 H 5.545515 6.777820 2.968308 9.575690 6.505884 47 H 6.584121 7.818505 3.477018 10.520535 7.647001 48 H 6.031440 6.808017 4.164997 11.265568 6.877448 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304422 1.554897 0.000000 14 C 4.747898 2.550079 1.563657 0.000000 15 C 5.799653 3.915483 2.550963 1.532836 0.000000 16 C 5.398514 2.952459 2.506672 1.501467 2.481876 17 C 7.140135 4.729006 4.785196 3.914219 4.696141 18 C 6.566804 4.325371 4.233832 3.664248 4.351956 19 C 10.170666 8.883083 8.869579 8.897719 9.237718 20 C 7.241371 5.291190 5.235107 4.919455 5.471211 21 C 8.213256 6.310713 6.468128 6.131569 6.771471 22 C 9.070756 7.388456 7.531272 7.326549 7.879132 23 C 9.064424 7.594521 7.571073 7.521810 7.912022 24 C 8.189041 6.769821 6.549135 6.575030 6.837312 25 C 7.234929 5.578967 5.299046 5.214812 5.529826 26 C 3.193656 2.500482 1.520110 2.535428 3.005841 27 C 3.505094 3.549061 2.527364 3.634941 3.696355 28 C 4.156064 4.682152 3.803578 4.789649 4.712299 29 C 4.520896 5.038527 4.344053 5.137989 5.153570 30 C 4.277725 4.361763 3.843302 4.427337 4.681213 31 C 3.628496 3.091625 2.556923 3.118295 3.634344 32 H 3.125426 4.440460 5.149404 6.560989 7.512635 33 H 1.080964 2.858913 3.495231 4.821315 5.814973 34 H 4.215091 2.624983 1.921627 2.517527 3.105690 35 H 4.912256 2.757065 2.171610 1.093878 2.160376 36 H 8.063720 5.684280 5.844554 4.953093 5.701366 37 H 8.460595 6.448230 6.752467 6.297188 7.059278 38 H 9.903663 8.242296 8.490737 8.261688 8.866988 39 H 8.438427 7.243348 6.900535 7.053158 7.172013 40 H 6.698619 5.112755 4.592159 4.584361 4.738622 41 H 3.752554 3.784743 2.716784 3.877883 3.845726 42 H 5.346222 6.082843 5.428260 6.192945 6.127383 43 H 4.970936 5.045132 4.692789 5.099393 5.394478 44 H 2.759439 1.091477 2.191809 2.837809 4.246141 45 H 3.315833 1.091664 2.183758 2.738538 4.175298 46 H 5.931390 4.199251 2.760671 2.162459 1.092017 47 H 6.775604 4.719232 3.508389 2.175914 1.093366 48 H 5.770924 4.236017 2.811576 2.171048 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227130 1.371374 0.000000 19 C 7.728626 6.613033 5.696238 0.000000 20 C 3.589444 2.535861 1.466879 4.229500 0.000000 21 C 4.716677 3.035268 2.501089 3.718272 1.402042 22 C 5.971188 4.412259 3.772029 2.451974 2.423568 23 C 6.315838 5.208303 4.266677 1.429582 2.799923 24 C 5.529521 4.940305 3.758721 2.453708 2.423167 25 C 4.145822 3.758134 2.480773 3.720571 1.401791 26 C 3.850959 6.218290 5.724581 10.231823 6.719658 27 C 4.874097 7.224595 6.535335 10.465416 7.335752 28 C 6.135484 8.524782 7.894793 11.801548 8.721289 29 C 6.577667 8.974805 8.533214 12.848452 9.512160 30 C 5.862130 8.191631 7.934888 12.667535 9.052198 31 C 4.509273 6.818753 6.572926 11.425971 7.716719 32 H 6.666089 7.780841 6.865206 8.555066 6.899750 33 H 5.689416 7.583654 7.137599 11.105520 7.960732 34 H 2.466964 4.186280 3.162133 7.043118 3.747602 35 H 2.120462 4.265963 4.329899 9.786577 5.693228 36 H 3.493617 1.080801 2.212826 6.609179 2.938515 37 H 4.822776 2.750422 2.726362 4.586671 2.160806 38 H 6.864071 5.083216 4.650524 2.668525 3.409671 39 H 6.173643 5.880423 4.631004 2.672025 3.408939 40 H 3.759096 4.020323 2.676325 4.598475 2.149765 41 H 4.895932 7.126649 6.261055 9.699862 6.873267 42 H 7.646478 10.046833 9.613995 13.865887 10.585831 43 H 6.503841 8.747495 8.633254 13.560509 9.826166 44 H 3.391119 5.110640 4.976073 9.816094 6.080117 45 H 2.538479 3.851502 3.471639 8.058263 4.408787 46 H 2.756606 4.809178 4.181295 8.532451 5.063796 47 H 2.706571 4.537372 4.425091 9.432859 5.599385 48 H 3.435125 5.729255 5.403242 10.202524 6.511286 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789152 2.426585 1.401384 0.000000 25 C 2.415666 2.790495 2.412788 1.386545 0.000000 26 C 7.977026 9.013358 8.974421 7.877855 6.674608 27 C 8.648612 9.548193 9.309284 8.102487 7.029159 28 C 10.035022 10.933544 10.671128 9.444732 8.397250 29 C 10.789581 11.789172 11.654628 10.482902 9.352385 30 C 10.266538 11.368450 11.397067 10.317711 9.095606 31 C 8.908453 10.036149 10.125514 9.095972 7.839929 32 H 7.636449 8.050622 7.778108 7.044597 6.576173 33 H 8.968288 9.908946 9.951212 9.050136 8.015972 34 H 5.061365 5.945812 5.793731 4.687292 3.507827 35 H 6.794931 8.062271 8.387374 7.527201 6.153460 36 H 2.941060 4.260717 5.276600 5.282329 4.283382 37 H 1.085929 2.136974 3.392446 3.874755 3.403110 38 H 2.151520 1.085299 2.155803 3.407493 3.875721 39 H 3.874437 3.407817 2.155226 1.085321 2.151480 40 H 3.396129 3.875225 3.398730 2.147568 1.084776 41 H 8.202624 8.986064 8.615220 7.357587 6.387615 42 H 11.868778 12.856237 12.693034 11.502055 10.394545 43 H 10.994044 12.148798 12.261174 11.227729 9.972270 44 H 7.022167 8.176123 8.500509 7.740564 6.513716 45 H 5.322906 6.427536 6.748128 6.051946 4.866755 46 H 6.429000 7.407061 7.269927 6.099821 4.872842 47 H 6.816213 7.962833 8.093078 7.105685 5.795169 48 H 7.825839 8.918680 8.900875 7.774835 6.498021 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571862 5.487324 6.306207 7.116127 7.182156 33 H 2.989383 3.377094 3.751180 3.807271 3.456338 34 H 3.193780 3.607889 4.995346 5.875797 5.633254 35 H 2.757301 4.045222 5.007551 5.056774 4.096086 36 H 7.272347 8.299857 9.595392 10.015248 9.187463 37 H 8.271037 9.083831 10.455942 11.095235 10.447489 38 H 9.987112 10.564797 11.950487 12.776822 12.311930 39 H 8.111144 8.150871 9.439171 10.570790 10.547510 40 H 5.867239 6.110456 7.457379 8.459907 8.291797 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711103 3.937652 4.861639 4.910544 3.989973 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329328 3.690760 4.799111 5.505110 5.269613 47 H 4.014943 4.757333 5.694850 6.019831 5.451274 48 H 2.667962 3.212429 3.980558 4.301675 3.905947 31 32 33 34 35 31 C 0.000000 32 H 6.463138 0.000000 33 H 3.022528 4.157389 0.000000 34 H 4.431269 4.800414 4.800453 0.000000 35 H 2.815080 7.094864 4.787315 3.515922 0.000000 36 H 7.816813 8.576257 8.518149 5.223432 5.213511 37 H 9.067088 8.098092 9.156354 5.586946 6.807375 38 H 10.965779 8.791413 10.750002 6.966152 8.935903 39 H 9.402773 7.105633 9.316677 4.983683 8.066917 40 H 7.093054 6.252226 7.430411 2.742199 5.604496 41 H 3.370408 5.086123 3.914555 3.164247 4.529039 42 H 3.392302 7.889322 4.569453 6.930110 6.067414 43 H 2.136292 7.998611 4.032703 6.554400 4.565054 44 H 2.767153 5.160403 2.733481 3.624394 2.602132 45 H 4.082679 4.580725 3.813231 2.537396 3.037205 46 H 4.264754 7.234220 6.100363 2.667648 3.062577 47 H 4.444921 8.479162 6.765151 3.926388 2.525897 48 H 3.092685 7.761441 5.618115 3.760824 2.483258 36 37 38 39 40 36 H 0.000000 37 H 2.330908 0.000000 38 H 4.731137 2.467703 0.000000 39 H 6.296238 4.959981 4.299968 0.000000 40 H 4.746752 4.296861 4.960471 2.483247 0.000000 41 H 8.201824 8.749637 10.023637 7.304014 5.427405 42 H 11.083694 12.179805 13.847987 11.548553 9.482839 43 H 9.694082 11.090842 13.061008 11.510086 9.209323 44 H 5.999835 7.019346 8.976916 8.267672 6.086817 45 H 4.752667 5.403887 7.238267 6.643322 4.579410 46 H 5.825149 6.874982 8.440273 6.319163 3.973991 47 H 5.436713 7.019889 8.906521 7.510233 5.108434 48 H 6.733952 8.116899 9.917109 8.031082 5.642158 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423714 5.905349 4.471899 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528957 6.471857 6.104940 4.763980 4.384953 47 H 4.924643 6.946422 6.032967 4.946447 4.832054 48 H 3.565912 5.209336 4.607648 4.432768 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344404 0.0740750 0.0661365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9322393958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8778925531 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002555 0.000006268 -0.000028405 2 9 0.000002179 0.000000880 -0.000004345 3 9 0.000007254 -0.000000184 -0.000003852 4 8 0.000002097 0.000004752 -0.000012630 5 7 0.000004408 0.000002843 0.000001841 6 7 -0.000001150 0.000003142 -0.000004271 7 7 0.000005666 0.000004031 0.000001151 8 7 -0.000005747 0.000011521 0.000003827 9 7 0.035486275 -0.020806673 0.031761989 10 6 -0.000003280 0.000001184 -0.000000908 11 6 -0.000004201 -0.000003149 0.000004419 12 6 -0.000005678 -0.000003917 0.000002098 13 6 -0.000001749 -0.000009777 0.000001690 14 6 0.000001333 -0.000005788 -0.000000136 15 6 -0.000001093 0.000004249 -0.000003559 16 6 -0.000023804 0.000007423 -0.000000448 17 6 0.000028346 -0.000007668 -0.000005407 18 6 -0.000042141 0.000007872 -0.000007156 19 6 -0.034529826 0.020249693 -0.030907503 20 6 0.000093183 -0.000048841 0.000083867 21 6 -0.000078998 0.000052751 -0.000152710 22 6 0.000461061 -0.000213951 -0.000206611 23 6 -0.001132830 0.000663684 -0.001017770 24 6 -0.000087349 -0.000008615 0.000546417 25 6 -0.000144854 0.000077036 -0.000052251 26 6 0.000003716 0.000001436 0.000002917 27 6 -0.000000499 0.000001873 -0.000001036 28 6 -0.000005961 0.000002342 0.000004209 29 6 0.000002182 -0.000000086 -0.000000471 30 6 -0.000000407 0.000000354 0.000000143 31 6 -0.000001871 -0.000000126 0.000001182 32 1 -0.000001030 0.000001213 0.000001177 33 1 -0.000000948 0.000000017 0.000000782 34 1 -0.000005438 -0.000005147 0.000014652 35 1 0.000002540 0.000001587 0.000001197 36 1 0.000003226 -0.000001660 -0.000003881 37 1 -0.000013658 0.000006754 -0.000014420 38 1 -0.000011193 0.000002320 0.000018190 39 1 0.000014693 -0.000004097 -0.000013661 40 1 -0.000014703 0.000006779 -0.000006582 41 1 -0.000000022 0.000000587 0.000001797 42 1 0.000000879 0.000000626 0.000000001 43 1 0.000000204 -0.000000163 -0.000000372 44 1 0.000000098 -0.000000348 -0.000000980 45 1 -0.000002242 -0.000001669 -0.000001600 46 1 0.000000915 -0.000000358 0.000000795 47 1 0.000001244 0.000000588 0.000000416 48 1 0.000001727 -0.000001589 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486275 RMS 0.006045030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971432 RMS 0.003224564 Search for a local minimum. Step number 238 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91557 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92690 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11206 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20941 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09719 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10445 0.00000 0.00000 0.00000 0.00000 -3.10445 D5 1.19015 0.00000 0.00000 0.00000 0.00000 1.19015 D6 -0.92792 0.00000 0.00000 0.00000 0.00000 -0.92792 D7 -3.03141 -0.00000 0.00000 -0.00000 -0.00000 -3.03141 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58758 0.00000 0.00000 0.00000 0.00000 -1.58758 D15 2.55544 0.00000 0.00000 0.00000 0.00000 2.55544 D16 0.50318 0.00000 0.00000 0.00000 0.00000 0.50318 D17 1.42473 0.00000 0.00000 0.00000 0.00000 1.42473 D18 -0.71544 0.00000 0.00000 0.00000 0.00000 -0.71544 D19 -2.76770 0.00000 0.00000 0.00000 0.00000 -2.76770 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11786 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33692 0.00001 0.00000 0.00001 0.00001 2.33693 D64 -0.80232 0.00001 0.00000 0.00001 0.00001 -0.80231 D65 -1.81454 0.00000 0.00000 0.00000 0.00000 -1.81454 D66 1.32940 0.00000 0.00000 0.00000 0.00000 1.32940 D67 0.27436 0.00001 0.00000 0.00001 0.00001 0.27437 D68 -2.86488 0.00001 0.00000 0.00001 0.00001 -2.86488 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03170 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84743 -0.00000 0.00000 -0.00000 -0.00000 2.84743 D74 -0.29362 -0.00000 0.00000 -0.00000 -0.00000 -0.29363 D75 -0.30892 0.00000 0.00000 0.00000 0.00000 -0.30892 D76 2.83321 0.00000 0.00000 0.00000 0.00000 2.83321 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13783 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00407 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998420 7.961884 6.676302 2 9 0 -2.063546 10.764674 2.812391 3 9 0 2.428410 9.543400 0.019363 4 8 0 1.047058 8.399387 4.456166 5 7 0 1.088831 11.116334 5.117336 6 7 0 2.051601 10.814740 6.012368 7 7 0 2.795479 12.356393 4.528759 8 7 0 -0.522824 7.365229 6.468834 9 7 0 3.816821 4.332398 11.958910 10 6 0 3.048695 11.586432 5.618211 11 6 0 1.553544 12.025853 4.237441 12 6 0 -0.156264 10.396564 5.118977 13 6 0 -0.093866 9.162038 4.175709 14 6 0 -1.386260 8.299274 4.349971 15 6 0 -1.354368 7.073179 3.430593 16 6 0 -1.511918 7.858347 5.779724 17 6 0 -2.203454 7.295497 8.043981 18 6 0 -0.885564 7.047415 7.757162 19 6 0 3.018920 4.800424 11.244543 20 6 0 0.115744 6.480886 8.667247 21 6 0 -0.086699 6.464489 10.054426 22 6 0 0.860041 5.912511 10.902550 23 6 0 2.039334 5.370545 10.372124 24 6 0 2.256928 5.392750 8.988119 25 6 0 1.301626 5.943789 8.147603 26 6 0 0.035696 9.647542 2.741053 27 6 0 1.180406 9.352530 2.001427 28 6 0 1.317586 9.841387 0.709660 29 6 0 0.344512 10.630205 0.110842 30 6 0 -0.802637 10.932168 0.838749 31 6 0 -0.936594 10.440169 2.127762 32 1 0 3.994051 11.598570 6.142600 33 1 0 0.957680 12.408735 3.420844 34 1 0 0.910630 8.008256 5.338648 35 1 0 -2.250762 8.921230 4.100216 36 1 0 -2.741851 7.099856 8.960485 37 1 0 -0.983143 6.907305 10.478162 38 1 0 0.702242 5.904839 11.976298 39 1 0 3.173144 4.975637 8.582522 40 1 0 1.462096 5.958529 7.074861 41 1 0 1.963111 8.752493 2.448864 42 1 0 0.489014 10.996903 -0.899680 43 1 0 -1.595719 11.544048 0.421671 44 1 0 -0.966272 11.065658 4.823139 45 1 0 -0.324737 10.071745 6.147490 46 1 0 -0.461170 6.479593 3.636396 47 1 0 -2.237807 6.448152 3.586557 48 1 0 -1.328685 7.383029 2.382576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864096 0.000000 3 F 8.733070 5.428644 0.000000 4 O 4.635333 4.239391 4.785615 0.000000 5 N 5.393195 3.920959 5.500720 2.796550 0.000000 6 N 5.838006 5.213137 6.137947 3.043813 1.348691 7 N 7.582408 5.393478 5.327506 4.326677 2.190163 8 N 2.554921 5.224905 7.419561 2.754060 4.300555 9 N 9.355567 12.633752 13.100954 8.972356 10.013533 10 C 7.129131 5.889221 5.992147 3.938801 2.076760 11 C 6.571474 4.087136 4.971936 3.668191 1.348109 12 C 4.053490 3.015555 5.780526 2.424049 1.438170 13 C 4.016189 2.882138 4.876733 1.400714 2.470771 14 C 2.850387 2.983465 5.903704 2.437692 3.827630 15 C 3.745307 3.809493 5.661086 2.928733 5.016117 16 C 1.739040 4.190000 7.179648 2.931363 4.221035 17 C 1.716563 6.278877 9.534240 4.965564 5.831225 18 C 2.543359 6.297334 8.779857 4.057023 5.236699 19 C 8.189752 11.511078 12.200376 7.932392 9.008808 20 C 3.981864 7.574925 9.461147 4.720297 5.919134 21 C 4.704470 8.651392 10.793885 6.030734 6.884504 22 C 6.078555 9.876311 11.579589 6.911975 7.784652 23 C 6.764105 10.152823 11.168875 6.719901 7.844128 24 C 6.289963 9.255467 9.884122 5.571557 7.007626 25 C 4.972709 7.939131 8.960755 4.440887 5.998585 26 C 5.247236 2.379052 3.625400 2.349969 2.985492 27 C 6.422689 3.629743 2.350005 2.636665 3.581659 28 C 7.600083 4.087296 1.341356 4.023538 4.594064 29 C 7.835840 3.621490 2.352051 4.934770 5.084812 30 C 6.908044 2.348022 3.611057 4.787698 4.681653 31 C 5.575144 1.357954 4.070969 3.677108 3.673840 32 H 7.899683 6.962769 6.645975 4.665147 3.118336 33 H 6.784042 3.492988 4.684364 4.141829 2.136724 34 H 4.131845 4.777608 5.740655 0.974870 3.121039 35 H 2.848781 2.256508 6.239800 3.357773 4.123820 36 H 2.454876 7.189579 10.613490 6.027728 6.751001 37 H 4.430307 8.649313 11.312567 6.527823 7.123725 38 H 6.783532 10.735212 12.616936 7.930578 8.622905 39 H 7.116147 9.707228 9.733795 5.767939 7.352552 40 H 4.905964 7.327880 7.972773 3.603833 5.529392 41 H 6.566056 4.516081 2.597020 2.234524 3.670538 42 H 8.875192 4.510982 2.592020 5.978594 6.048019 43 H 7.343016 2.557700 4.511990 5.757631 5.425774 44 H 4.146957 2.310348 6.075969 3.361126 2.076673 45 H 3.446699 3.824460 6.738910 2.745757 2.037292 46 H 4.227984 4.648495 5.551533 2.575342 5.108332 47 H 3.523697 4.388856 6.639203 3.918403 5.933105 48 H 4.643185 3.487159 4.936369 3.313143 5.221194 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328412 6.299741 0.000000 9 N 8.972074 10.983387 7.627025 0.000000 10 C 1.321009 1.357890 5.594449 9.665169 0.000000 11 C 2.205725 1.317773 5.568828 11.132510 2.082089 12 C 2.418199 3.591945 3.338484 9.967156 3.454965 13 C 3.272273 4.321673 2.944648 9.959775 4.223055 14 C 4.572747 5.829161 2.471345 10.035144 5.664156 15 C 5.680270 6.807316 3.163490 10.343368 6.673986 16 C 4.636059 6.352244 1.302438 8.888763 5.892699 17 C 5.883708 7.934657 2.304446 7.768548 7.202885 18 C 5.085664 7.222043 1.375636 6.865743 6.376220 19 C 8.030153 10.111595 6.475304 1.168766 8.815123 20 C 5.438585 7.670048 2.454150 5.398983 6.630643 21 C 6.311517 8.576391 3.722634 4.838424 7.466258 22 C 7.026061 9.267942 4.866265 3.514997 8.056539 23 C 6.974731 9.138859 5.077311 2.599057 7.890231 24 C 6.188313 8.286631 4.238453 3.518979 7.095412 25 C 5.371020 7.513263 2.857861 4.842401 6.425690 26 C 4.015934 4.260301 4.406501 11.292322 4.595160 27 C 4.357142 4.244886 5.177652 11.458790 4.643484 28 C 5.441039 4.805719 6.533495 12.772657 5.489608 29 C 6.146236 5.339003 7.199750 13.859871 6.209516 30 C 5.909890 5.347058 6.670773 13.731509 6.172850 31 C 4.915259 4.833742 5.335857 12.512046 5.420303 32 H 2.098681 2.148337 6.199175 9.309036 1.081124 33 H 3.233185 2.146560 6.076109 12.095474 3.142761 34 H 3.103556 4.807792 1.935354 8.110841 4.177657 35 H 5.074645 6.119520 3.319226 10.937642 6.123059 36 H 6.743065 8.827989 3.347063 7.724348 8.051744 37 H 6.664911 8.908757 4.061564 5.644681 7.859331 38 H 7.841961 10.073234 5.828009 3.489051 8.843733 39 H 6.477551 8.429186 4.882417 3.496866 7.246049 40 H 5.005915 7.013787 2.507185 5.660651 6.025978 41 H 4.118161 4.243453 4.925904 10.649622 4.387991 42 H 7.088813 6.052764 8.276949 14.860460 7.027263 43 H 6.714963 6.067181 7.428447 14.642793 6.969678 44 H 3.253427 3.987910 4.074081 10.914852 4.125931 45 H 2.493448 4.192333 2.732715 9.157795 3.735567 46 H 5.545517 6.777821 2.968309 9.600827 6.505886 47 H 6.584122 7.818505 3.477028 10.546622 7.647002 48 H 6.031448 6.808023 4.165002 11.291092 6.877455 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304423 1.554896 0.000000 14 C 4.747895 2.550075 1.563653 0.000000 15 C 5.799650 3.915479 2.550959 1.532835 0.000000 16 C 5.398500 2.952445 2.506661 1.501466 2.481880 17 C 7.140102 4.728980 4.785172 3.914215 4.696139 18 C 6.566775 4.325355 4.233819 3.664260 4.351970 19 C 10.171216 8.883756 8.870261 8.898465 9.238446 20 C 7.241348 5.291195 5.235115 4.919494 5.471251 21 C 8.213190 6.310682 6.468086 6.131566 6.771458 22 C 9.070699 7.388458 7.531252 7.326581 7.879143 23 C 9.064406 7.594542 7.571098 7.521867 7.912081 24 C 8.189124 6.769926 6.549278 6.575189 6.837499 25 C 7.234939 5.578998 5.299100 5.214887 5.529919 26 C 3.193650 2.500480 1.520111 2.535430 3.005842 27 C 3.505089 3.549057 2.527362 3.634939 3.696354 28 C 4.156057 4.682150 3.803578 4.789652 4.712303 29 C 4.520886 5.038529 4.344057 5.137998 5.153579 30 C 4.277714 4.361768 3.843308 4.427350 4.681224 31 C 3.628488 3.091631 2.556931 3.118308 3.634353 32 H 3.125425 4.440466 5.149409 6.560993 7.512638 33 H 1.080963 2.858909 3.495228 4.821307 5.814966 34 H 4.215102 2.624982 1.921627 2.517515 3.105682 35 H 4.912255 2.757064 2.171609 1.093878 2.160373 36 H 8.063685 5.684252 5.844528 4.953087 5.701362 37 H 8.460551 6.448219 6.752448 6.297206 7.059288 38 H 9.903608 8.242298 8.490720 8.261721 8.867003 39 H 8.438506 7.243448 6.900674 7.053312 7.172197 40 H 6.698637 5.112799 4.592229 4.584457 4.738734 41 H 3.752551 3.784735 2.716776 3.877874 3.845719 42 H 5.346212 6.082847 5.428264 6.192955 6.127392 43 H 4.970924 5.045140 4.692796 5.099409 5.394491 44 H 2.759437 1.091476 2.191809 2.837808 4.246138 45 H 3.315836 1.091664 2.183756 2.738532 4.175292 46 H 5.931385 4.199247 2.760667 2.162457 1.092017 47 H 6.775599 4.719225 3.508384 2.175911 1.093365 48 H 5.770926 4.236019 2.811579 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227148 1.371366 0.000000 19 C 7.729400 6.613787 5.696998 0.000000 20 C 3.589494 2.535889 1.466911 4.230229 0.000000 21 C 4.716689 3.035311 2.501081 3.718919 1.401969 22 C 5.971248 4.412377 3.772082 2.452439 2.423552 23 C 6.315907 5.208353 4.266726 1.430294 2.799939 24 C 5.529661 4.940329 3.758780 2.454167 2.423152 25 C 4.145890 3.758116 2.480773 3.721212 1.401720 26 C 3.850955 6.218276 5.724572 10.232474 6.719665 27 C 4.874087 7.224566 6.535310 10.465992 7.335734 28 C 6.135479 8.524761 7.894773 11.802102 8.721272 29 C 6.577671 8.974804 8.533210 12.849051 9.512163 30 C 5.862141 8.191644 7.934899 12.668194 9.052222 31 C 4.509283 6.818764 6.572939 11.426657 7.716748 32 H 6.666082 7.780795 6.865164 8.555437 6.899696 33 H 5.689400 7.583625 7.137574 11.106096 7.960716 34 H 2.466933 4.186212 3.162078 7.043768 3.747569 35 H 2.120462 4.265973 4.329919 9.787338 5.693277 36 H 3.493606 1.080799 2.212812 6.609901 2.938531 37 H 4.822800 2.750471 2.726352 4.587243 2.160741 38 H 6.864126 5.083318 4.650561 2.668744 3.409638 39 H 6.173774 5.880440 4.631046 2.672235 3.408906 40 H 3.759181 4.020315 2.676324 4.599039 2.149700 41 H 4.895912 7.126601 6.261012 9.700389 6.873227 42 H 7.646483 10.046834 9.613992 13.866468 10.585832 43 H 6.503857 8.747522 8.633277 13.561192 9.826202 44 H 3.391110 5.110632 4.976071 9.816789 6.080137 45 H 2.538460 3.851468 3.471620 8.058959 4.408794 46 H 2.756608 4.809164 4.181297 8.533143 5.063822 47 H 2.706575 4.537379 4.425113 9.433607 5.599437 48 H 3.435130 5.729258 5.403256 10.203234 6.511323 21 22 23 24 25 21 C 0.000000 22 C 1.385753 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788946 2.426209 1.401182 0.000000 25 C 2.415481 2.790288 2.412741 1.386619 0.000000 26 C 7.976981 9.013325 8.974437 7.878004 6.674664 27 C 8.648533 9.548107 9.309271 8.102630 7.029202 28 C 10.034945 10.933454 10.671109 9.444873 8.397293 29 C 10.789532 11.789120 11.654628 10.483049 9.352438 30 C 10.266520 11.368445 11.397092 10.317864 9.095669 31 C 8.908442 10.036158 10.125549 9.096126 7.839996 32 H 7.636341 8.050492 7.778052 7.044628 6.576150 33 H 8.968233 9.908904 9.951201 9.050229 8.015989 34 H 5.061269 5.945730 5.793736 4.687433 3.507867 35 H 6.794951 8.062334 8.387438 7.527352 6.153532 36 H 2.941127 4.260871 5.276644 5.282306 4.283336 37 H 1.085933 2.137065 3.392380 3.874554 3.402946 38 H 2.151565 1.085309 2.155611 3.407125 3.875524 39 H 3.874242 3.407449 2.155030 1.085331 2.151523 40 H 3.395963 3.875021 3.398658 2.147654 1.084778 41 H 8.202515 8.985937 8.615186 7.357721 6.387645 42 H 11.868726 12.856179 12.693028 11.502200 10.394596 43 H 10.994045 12.148818 12.261210 11.227884 9.972339 44 H 7.022163 8.176159 8.500542 7.740669 6.513752 45 H 5.322885 6.427559 6.748159 6.052037 4.866778 46 H 6.428962 7.407035 7.269975 6.100018 4.872937 47 H 6.816220 7.962872 8.093151 7.105870 5.795266 48 H 7.825824 8.918683 8.900929 7.775026 6.498114 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571858 5.487313 6.306187 7.116106 7.182141 33 H 2.989374 3.377091 3.751177 3.807264 3.456325 34 H 3.193786 3.607893 4.995350 5.875803 5.633262 35 H 2.757307 4.045225 5.007561 5.056792 4.096109 36 H 7.272331 8.299827 9.595371 10.015247 9.187479 37 H 8.271021 9.083783 10.455900 11.095223 10.447507 38 H 9.987085 10.564718 11.950406 12.776780 12.311934 39 H 8.111290 8.151012 9.439310 10.570934 10.547659 40 H 5.867309 6.110509 7.457430 8.459971 8.291875 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711102 3.937650 4.861641 4.910551 3.989982 45 H 3.451619 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690754 4.799107 5.505110 5.269617 47 H 4.014946 4.757334 5.694857 6.019845 5.451290 48 H 2.667970 3.212437 3.980569 4.301688 3.905959 31 32 33 34 35 31 C 0.000000 32 H 6.463132 0.000000 33 H 3.022514 4.157387 0.000000 34 H 4.431278 4.800435 4.800459 0.000000 35 H 2.815100 7.094869 4.787310 3.515911 0.000000 36 H 7.816824 8.576204 8.518119 5.223362 5.213520 37 H 9.067110 8.097996 9.156325 5.586866 6.807418 38 H 10.965795 8.791281 10.749964 6.966074 8.935968 39 H 9.402923 7.105656 9.316767 4.983820 8.067064 40 H 7.093137 6.252197 7.430440 2.742249 5.604589 41 H 3.370407 5.086114 3.914555 3.164247 4.529035 42 H 3.392303 7.889297 4.569448 6.930116 6.067434 43 H 2.136292 7.998595 4.032688 6.554409 4.565080 44 H 2.767160 5.160405 2.733474 3.624392 2.602133 45 H 4.082685 4.580737 3.813229 2.537389 3.037200 46 H 4.264759 7.234223 6.100355 2.667641 3.062574 47 H 4.444934 8.479164 6.765143 3.926373 2.525892 48 H 3.092696 7.761449 5.618113 3.760825 2.483259 36 37 38 39 40 36 H 0.000000 37 H 2.330980 0.000000 38 H 4.731276 2.467767 0.000000 39 H 6.296215 4.959790 4.299592 0.000000 40 H 4.746722 4.296723 4.960277 2.483305 0.000000 41 H 8.201773 8.749558 10.023519 7.304148 5.427440 42 H 11.083696 12.179793 13.847939 11.548695 9.482901 43 H 9.694112 11.090882 13.061039 11.510237 9.209408 44 H 5.999825 7.019364 8.976953 8.267773 6.086870 45 H 4.752631 5.403879 7.238287 6.643408 4.579447 46 H 5.825131 6.874966 8.440251 6.319357 3.974103 47 H 5.436717 7.019916 8.906562 7.510416 5.108549 48 H 6.733952 8.116910 9.917118 8.031272 5.642269 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423708 5.905357 4.471910 0.000000 45 H 4.544723 7.154070 6.047154 1.775763 0.000000 46 H 3.528944 6.471857 6.104946 4.763977 4.384947 47 H 4.924636 6.946438 6.032988 4.946443 4.832043 48 H 3.565915 5.209349 4.607661 4.432769 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342938 0.0740209 0.0660838 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0459540565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9915881619 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001321 -0.000009495 0.000004707 2 9 -0.000000680 -0.000001008 0.000000618 3 9 -0.000000614 0.000001484 0.000001876 4 8 -0.000002479 -0.000005569 0.000001571 5 7 -0.000002655 0.000000343 0.000000830 6 7 0.000000001 -0.000001642 0.000000627 7 7 -0.000002852 -0.000000057 0.000000844 8 7 0.000002085 -0.000001277 -0.000000554 9 7 -0.009857874 0.005781449 -0.008823533 10 6 -0.000000404 0.000000710 0.000001421 11 6 -0.000000461 0.000002447 0.000000213 12 6 0.000000588 -0.000000037 0.000000246 13 6 0.000002865 -0.000000389 -0.000000661 14 6 -0.000000237 -0.000002223 -0.000002721 15 6 -0.000002947 -0.000001389 -0.000000401 16 6 0.000008057 -0.000001047 0.000000073 17 6 -0.000007023 0.000004647 0.000001707 18 6 0.000011203 -0.000005066 0.000000734 19 6 0.009591421 -0.005625272 0.008587403 20 6 -0.000025780 0.000014373 -0.000023385 21 6 0.000019314 -0.000019497 0.000041553 22 6 -0.000128685 0.000059610 0.000057358 23 6 0.000314363 -0.000184363 0.000283014 24 6 0.000024340 0.000002685 -0.000151472 25 6 0.000042636 -0.000016515 0.000015044 26 6 0.000000476 0.000000929 -0.000000309 27 6 0.000000807 -0.000000088 0.000000552 28 6 0.000002734 0.000000322 -0.000000673 29 6 0.000000273 0.000000513 0.000000322 30 6 0.000000649 -0.000000115 -0.000000181 31 6 0.000000755 -0.000000337 -0.000000636 32 1 -0.000001265 0.000001184 0.000001260 33 1 -0.000000790 0.000000661 0.000000551 34 1 0.000003632 0.000005588 -0.000001944 35 1 0.000002002 0.000003012 0.000001342 36 1 -0.000001421 -0.000000271 0.000000101 37 1 0.000002452 -0.000003772 0.000003498 38 1 0.000001914 -0.000001332 -0.000005217 39 1 -0.000003585 0.000002153 0.000004365 40 1 0.000004429 -0.000002230 0.000001947 41 1 0.000001000 0.000000974 0.000000129 42 1 0.000000870 0.000000569 0.000000316 43 1 0.000000386 -0.000000217 -0.000000222 44 1 -0.000000618 -0.000000737 -0.000001394 45 1 -0.000001051 0.000001323 0.000000622 46 1 0.000001072 -0.000000219 -0.000000421 47 1 0.000000972 -0.000000859 -0.000001499 48 1 0.000001449 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857874 RMS 0.001679341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437938 RMS 0.000895802 Search for a local minimum. Step number 239 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313811 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98112 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20941 -0.00000 0.00000 -0.00001 -0.00001 2.20940 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10445 -0.00000 0.00000 -0.00000 -0.00000 -3.10446 D5 1.19015 -0.00000 0.00000 -0.00001 -0.00001 1.19014 D6 -0.92792 -0.00000 0.00000 -0.00001 -0.00001 -0.92793 D7 -3.03141 -0.00000 0.00000 -0.00001 -0.00001 -3.03142 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58758 0.00000 0.00000 0.00000 0.00000 -1.58757 D15 2.55544 0.00000 0.00000 0.00000 0.00000 2.55545 D16 0.50318 0.00000 0.00000 0.00001 0.00001 0.50318 D17 1.42473 0.00000 0.00000 0.00000 0.00000 1.42473 D18 -0.71544 0.00000 0.00000 0.00000 0.00000 -0.71544 D19 -2.76770 0.00000 0.00000 0.00000 0.00000 -2.76770 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09912 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11786 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33693 0.00000 0.00000 0.00002 0.00002 2.33695 D64 -0.80231 0.00000 0.00000 0.00001 0.00001 -0.80230 D65 -1.81454 0.00001 0.00000 0.00002 0.00002 -1.81452 D66 1.32940 0.00000 0.00000 0.00001 0.00001 1.32942 D67 0.27437 0.00000 0.00000 0.00002 0.00002 0.27438 D68 -2.86488 0.00000 0.00000 0.00001 0.00001 -2.86487 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84743 0.00001 0.00000 0.00002 0.00002 2.84745 D74 -0.29363 0.00001 0.00000 0.00002 0.00002 -0.29361 D75 -0.30892 0.00001 0.00000 0.00002 0.00002 -0.30890 D76 2.83321 0.00001 0.00000 0.00002 0.00002 2.83323 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03700 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01359 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13783 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00407 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033038 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997875 7.961408 6.676911 2 9 0 -2.063469 10.764289 2.812992 3 9 0 2.428303 9.543337 0.019533 4 8 0 1.047436 8.399206 4.456459 5 7 0 1.089090 11.116146 5.117645 6 7 0 2.051954 10.814597 6.012593 7 7 0 2.795611 12.356310 4.528935 8 7 0 -0.522245 7.364928 6.469269 9 7 0 3.799338 4.343222 11.942405 10 6 0 3.048969 11.586352 5.618358 11 6 0 1.553673 12.025703 4.237718 12 6 0 -0.155957 10.396301 5.119389 13 6 0 -0.093564 9.161784 4.176107 14 6 0 -1.385893 8.298938 4.350475 15 6 0 -1.354004 7.072850 3.431085 16 6 0 -1.511413 7.857984 5.780233 17 6 0 -2.202793 7.295068 8.044528 18 6 0 -0.884897 7.047081 7.757611 19 6 0 3.019434 4.800615 11.244259 20 6 0 0.116483 6.480622 8.667608 21 6 0 -0.085943 6.464198 10.054863 22 6 0 0.860781 5.912325 10.902948 23 6 0 2.040245 5.370397 10.372341 24 6 0 2.257817 5.392644 8.988128 25 6 0 1.302420 5.943619 8.147801 26 6 0 0.035840 9.647302 2.741443 27 6 0 1.180501 9.352369 2.001710 28 6 0 1.317527 9.841245 0.709933 29 6 0 0.344343 10.630003 0.111212 30 6 0 -0.802757 10.931885 0.839228 31 6 0 -0.936560 10.439867 2.128250 32 1 0 3.994369 11.598541 6.142665 33 1 0 0.957718 12.408559 3.421176 34 1 0 0.911120 8.008069 5.338948 35 1 0 -2.250452 8.920846 4.100797 36 1 0 -2.741120 7.099382 8.961066 37 1 0 -0.982409 6.906938 10.478623 38 1 0 0.703029 5.904621 11.976693 39 1 0 3.174029 4.975621 8.582457 40 1 0 1.462791 5.958418 7.075047 41 1 0 1.963288 8.752382 2.449068 42 1 0 0.488726 10.996717 -0.899321 43 1 0 -1.595919 11.543715 0.422229 44 1 0 -0.966034 11.065345 4.823625 45 1 0 -0.324320 10.071467 6.147916 46 1 0 -0.460754 6.479315 3.636810 47 1 0 -2.237392 6.447768 3.587114 48 1 0 -1.328425 7.382712 2.383071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864065 0.000000 3 F 8.733075 5.428642 0.000000 4 O 4.635365 4.239379 4.785619 0.000000 5 N 5.393233 3.920951 5.500724 2.796545 0.000000 6 N 5.838046 5.213126 6.137957 3.043801 1.348693 7 N 7.582443 5.393482 5.327517 4.326666 2.190160 8 N 2.554926 5.224882 7.419589 2.754094 4.300572 9 N 9.328387 12.607489 13.079595 8.947813 9.989759 10 C 7.129171 5.889218 5.992160 3.938787 2.076760 11 C 6.571510 4.087141 4.971942 3.668188 1.348110 12 C 4.053526 3.015540 5.780526 2.424050 1.438166 13 C 4.016211 2.882123 4.876731 1.400715 2.470768 14 C 2.850389 2.983441 5.903701 2.437699 3.827630 15 C 3.745295 3.809476 5.661081 2.928741 5.016117 16 C 1.739051 4.189975 7.179655 2.931382 4.221049 17 C 1.716549 6.278844 9.534270 4.965616 5.831275 18 C 2.543341 6.297295 8.779889 4.057062 5.236729 19 C 8.188974 11.510325 12.199890 7.931762 9.008194 20 C 3.981813 7.574862 9.461181 4.720319 5.919146 21 C 4.704417 8.651363 10.793998 6.030831 6.884580 22 C 6.078433 9.876243 11.579728 6.912064 7.784703 23 C 6.764037 10.152748 11.168914 6.719896 7.844116 24 C 6.289879 9.255290 9.883978 5.571397 7.007499 25 C 4.972678 7.939034 8.960710 4.440825 5.998533 26 C 5.247244 2.379049 3.625395 2.349968 2.985494 27 C 6.422703 3.629744 2.350001 2.636669 3.581664 28 C 7.600086 4.087298 1.341352 4.023542 4.594070 29 C 7.835829 3.621492 2.352049 4.934771 5.084816 30 C 6.908025 2.348026 3.611055 4.787696 4.681654 31 C 5.575132 1.357956 4.070965 3.677104 3.673839 32 H 7.899724 6.962765 6.645990 4.665132 3.118336 33 H 6.784075 3.493004 4.684368 4.141833 2.136726 34 H 4.131896 4.777592 5.740651 0.974862 3.121024 35 H 2.848776 2.256477 6.239789 3.357777 4.123816 36 H 2.454868 7.189546 10.613523 6.027784 6.751058 37 H 4.430240 8.649263 11.312653 6.527908 7.123807 38 H 6.783418 10.735144 12.617072 7.930668 8.622968 39 H 7.116068 9.707048 9.733643 5.767771 7.352410 40 H 4.905917 7.327757 7.972713 3.603744 5.529307 41 H 6.566082 4.516081 2.597016 2.234533 3.670545 42 H 8.875178 4.510986 2.592019 5.978596 6.048023 43 H 7.342987 2.557705 4.511988 5.757628 5.425774 44 H 4.146984 2.310333 6.075963 3.361126 2.076671 45 H 3.446750 3.824442 6.738912 2.745760 2.037287 46 H 4.227978 4.648481 5.551538 2.575353 5.108335 47 H 3.523675 4.388835 6.639194 3.918414 5.933107 48 H 4.643169 3.487146 4.936356 3.313143 5.221188 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328426 6.299758 0.000000 9 N 8.949565 10.962508 7.600132 0.000000 10 C 1.321009 1.357891 5.594465 9.644664 0.000000 11 C 2.205730 1.317771 5.568849 11.109713 2.082092 12 C 2.418193 3.591939 3.338497 9.941714 3.454959 13 C 3.272265 4.321668 2.944665 9.934214 4.223047 14 C 4.572742 5.829159 2.471346 10.008582 5.664152 15 C 5.680264 6.807314 3.163494 10.317479 6.673982 16 C 4.636069 6.352254 1.302432 8.861715 5.892708 17 C 5.883767 7.934709 2.304466 7.741603 7.202945 18 C 5.085701 7.222077 1.375634 6.838524 6.376259 19 C 8.029590 10.111092 6.474544 1.142307 8.814639 20 C 5.438611 7.670075 2.454112 5.371796 6.630677 21 C 6.311618 8.576492 3.722655 4.812148 7.466372 22 C 7.026146 9.268039 4.866243 3.489653 8.056651 23 C 6.974729 9.138870 5.077251 2.571886 7.890245 24 C 6.188195 8.286511 4.238314 3.493612 7.095301 25 C 5.370972 7.513216 2.857795 4.816107 6.425648 26 C 4.015933 4.260304 4.406515 11.267426 4.595161 27 C 4.357146 4.244892 5.177678 11.435352 4.643490 28 C 5.441048 4.805732 6.533518 12.749748 5.489620 29 C 6.146243 5.339019 7.199762 13.836102 6.209530 30 C 5.909893 5.347072 6.670774 13.706578 6.172860 31 C 4.915258 4.833750 5.335855 12.486611 5.420306 32 H 2.098681 2.148339 6.199190 9.290569 1.081124 33 H 3.233189 2.146558 6.076132 12.072109 3.142764 34 H 3.103530 4.807767 1.935405 8.085700 4.177628 35 H 5.074638 6.119515 3.319223 10.910793 6.123053 36 H 6.743135 8.828050 3.347084 7.698207 8.051815 37 H 6.665027 8.908865 4.061579 5.619644 7.859459 38 H 7.842063 10.073346 5.827994 3.467892 8.843864 39 H 6.477414 8.429045 4.882294 3.475657 7.245915 40 H 5.005836 7.013709 2.507111 5.635555 6.025907 41 H 4.118167 4.243454 4.925943 10.627098 4.387994 42 H 7.088823 6.052783 8.276960 14.837084 7.027280 43 H 6.714966 6.067197 7.428441 14.617467 6.969689 44 H 3.253425 3.987907 4.074086 10.889111 4.125930 45 H 2.493438 4.192323 2.732727 9.132002 3.735557 46 H 5.545513 6.777821 2.968319 9.575708 6.505883 47 H 6.584120 7.818505 3.477029 10.520557 7.647000 48 H 6.031437 6.808016 4.165004 11.265582 6.877445 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304424 1.554897 0.000000 14 C 4.747898 2.550079 1.563657 0.000000 15 C 5.799654 3.915483 2.550963 1.532836 0.000000 16 C 5.398516 2.952461 2.506673 1.501467 2.481876 17 C 7.140150 4.729019 4.785202 3.914219 4.696135 18 C 6.566806 4.325372 4.233833 3.664249 4.351959 19 C 10.170642 8.883065 8.869573 8.897721 9.237732 20 C 7.241365 5.291184 5.235106 4.919456 5.471219 21 C 8.213273 6.310724 6.468137 6.131573 6.771474 22 C 9.070765 7.388461 7.531278 7.326552 7.879138 23 C 9.064405 7.594506 7.571068 7.521811 7.912035 24 C 8.188998 6.769788 6.549119 6.575029 6.837329 25 C 7.234889 5.578935 5.299029 5.214810 5.529842 26 C 3.193657 2.500482 1.520110 2.535428 3.005840 27 C 3.505097 3.549061 2.527364 3.634941 3.696355 28 C 4.156066 4.682151 3.803578 4.789649 4.712298 29 C 4.520897 5.038526 4.344053 5.137989 5.153569 30 C 4.277725 4.361763 3.843302 4.427336 4.681212 31 C 3.628496 3.091625 2.556923 3.118294 3.634342 32 H 3.125426 4.440460 5.149401 6.560987 7.512632 33 H 1.080964 2.858913 3.495234 4.821317 5.814976 34 H 4.215087 2.624978 1.921626 2.517529 3.105698 35 H 4.912255 2.757064 2.171610 1.093878 2.160376 36 H 8.063739 5.684296 5.844560 4.953092 5.701358 37 H 8.460636 6.448261 6.752487 6.297195 7.059278 38 H 9.903685 8.242310 8.490749 8.261692 8.866993 39 H 8.438362 7.243301 6.900510 7.053155 7.172034 40 H 6.698555 5.112705 4.592129 4.584357 4.738644 41 H 3.752557 3.784743 2.716784 3.877883 3.845726 42 H 5.346223 6.082843 5.428261 6.192945 6.127381 43 H 4.970935 5.045132 4.692789 5.099392 5.394476 44 H 2.759437 1.091477 2.191809 2.837809 4.246140 45 H 3.315833 1.091664 2.183759 2.738538 4.175299 46 H 5.931393 4.199252 2.760672 2.162459 1.092017 47 H 6.775605 4.719232 3.508390 2.175914 1.093366 48 H 5.770924 4.236016 2.811576 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227130 1.371374 0.000000 19 C 7.728626 6.613035 5.696238 0.000000 20 C 3.589444 2.535861 1.466879 4.229501 0.000000 21 C 4.716680 3.035266 2.501089 3.718272 1.402042 22 C 5.971189 4.412258 3.772030 2.451974 2.423569 23 C 6.315839 5.208304 4.266678 1.429582 2.799923 24 C 5.529520 4.940308 3.758722 2.453708 2.423167 25 C 4.145821 3.758137 2.480773 3.720571 1.401791 26 C 3.850960 6.218295 5.724582 10.231817 6.719657 27 C 4.874097 7.224598 6.535336 10.465412 7.335753 28 C 6.135484 8.524785 7.894795 11.801545 8.721289 29 C 6.577668 8.974809 8.533216 12.848447 9.512160 30 C 5.862131 8.191635 7.934889 12.667528 9.052197 31 C 4.509274 6.818757 6.572927 11.425965 7.716717 32 H 6.666090 7.780860 6.865208 8.555031 6.899742 33 H 5.689419 7.583667 7.137601 11.105499 7.960726 34 H 2.466966 4.186286 3.162136 7.043113 3.747602 35 H 2.120462 4.265963 4.329898 9.786575 5.693227 36 H 3.493616 1.080801 2.212827 6.609182 2.938516 37 H 4.822780 2.750418 2.726363 4.586670 2.160807 38 H 6.864073 5.083214 4.650525 2.668525 3.409671 39 H 6.173641 5.880426 4.631004 2.672025 3.408939 40 H 3.759093 4.020327 2.676326 4.598475 2.149765 41 H 4.895932 7.126652 6.261057 9.699860 6.873268 42 H 7.646479 10.046836 9.613997 13.865882 10.585831 43 H 6.503842 8.747499 8.633255 13.560502 9.826165 44 H 3.391121 5.110654 4.976073 9.816076 6.080110 45 H 2.538481 3.851518 3.471639 8.058244 4.408779 46 H 2.756605 4.809172 4.181298 8.532468 5.063806 47 H 2.706571 4.537362 4.425095 9.432879 5.599395 48 H 3.435124 5.729250 5.403244 10.202537 6.511293 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789151 2.426585 1.401384 0.000000 25 C 2.415666 2.790495 2.412788 1.386545 0.000000 26 C 7.977035 9.013364 8.974416 7.877841 6.674593 27 C 8.648624 9.548202 9.309282 8.102474 7.029145 28 C 10.035033 10.933553 10.671126 9.444719 8.397238 29 C 10.789591 11.789179 11.654625 10.482888 9.352372 30 C 10.266546 11.368456 11.397063 10.317697 9.095592 31 C 8.908461 10.036154 10.125508 9.095957 7.839915 32 H 7.636473 8.050635 7.778081 7.044532 6.576117 33 H 8.968303 9.908954 9.951195 9.050099 8.015938 34 H 5.061376 5.945820 5.793728 4.687276 3.507809 35 H 6.794933 8.062271 8.387373 7.527198 6.153456 36 H 2.941056 4.260716 5.276603 5.282335 4.283387 37 H 1.085929 2.136973 3.392446 3.874755 3.403110 38 H 2.151519 1.085299 2.155803 3.407493 3.875720 39 H 3.874437 3.407816 2.155226 1.085321 2.151480 40 H 3.396129 3.875224 3.398730 2.147567 1.084775 41 H 8.202637 8.986074 8.615219 7.357574 6.387601 42 H 11.868788 12.856244 12.693031 11.502042 10.394533 43 H 10.994051 12.148802 12.261169 11.227715 9.972257 44 H 7.022177 8.176126 8.500494 7.740533 6.513686 45 H 5.322918 6.427539 6.748111 6.051911 4.866720 46 H 6.429006 7.407070 7.269943 6.099843 4.872863 47 H 6.816214 7.962839 8.093096 7.105712 5.795196 48 H 7.825844 8.918687 8.900887 7.774850 6.498034 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571858 5.487317 6.306200 7.116121 7.182151 33 H 2.989387 3.377102 3.751187 3.807277 3.456341 34 H 3.193780 3.607890 4.995346 5.875797 5.633254 35 H 2.757301 4.045222 5.007551 5.056775 4.096087 36 H 7.272352 8.299862 9.595396 10.015252 9.187468 37 H 8.271057 9.083852 10.455963 11.095255 10.447507 38 H 9.987124 10.564812 11.950502 12.776836 12.311941 39 H 8.111120 8.150847 9.439149 10.570768 10.547487 40 H 5.867212 6.110429 7.457354 8.459884 8.291774 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711102 3.937652 4.861639 4.910544 3.989973 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329329 3.690760 4.799111 5.505109 5.269612 47 H 4.014942 4.757333 5.694849 6.019829 5.451271 48 H 2.667961 3.212428 3.980557 4.301673 3.905944 31 32 33 34 35 31 C 0.000000 32 H 6.463135 0.000000 33 H 3.022531 4.157389 0.000000 34 H 4.431269 4.800404 4.800451 0.000000 35 H 2.815081 7.094862 4.787315 3.515923 0.000000 36 H 7.816818 8.576283 8.518165 5.223438 5.213511 37 H 9.067106 8.098147 9.156390 5.586967 6.807380 38 H 10.965790 8.791447 10.750021 6.966165 8.935905 39 H 9.402750 7.105534 9.316621 4.983658 8.066912 40 H 7.093030 6.252137 7.430357 2.742162 5.604491 41 H 3.370408 5.086116 3.914563 3.164248 4.529039 42 H 3.392302 7.889316 4.569459 6.930111 6.067415 43 H 2.136292 7.998607 4.032704 6.554400 4.565054 44 H 2.767153 5.160404 2.733479 3.624390 2.602131 45 H 4.082679 4.580727 3.813230 2.537391 3.037204 46 H 4.264753 7.234218 6.100369 2.667658 3.062577 47 H 4.444919 8.479160 6.765153 3.926397 2.525897 48 H 3.092683 7.761437 5.618118 3.760831 2.483259 36 37 38 39 40 36 H 0.000000 37 H 2.330897 0.000000 38 H 4.731133 2.467702 0.000000 39 H 6.296245 4.959981 4.299968 0.000000 40 H 4.746760 4.296862 4.960470 2.483246 0.000000 41 H 8.201828 8.749660 10.023654 7.303990 5.427377 42 H 11.083698 12.179825 13.848000 11.548530 9.482817 43 H 9.694087 11.090859 13.061018 11.510064 9.209302 44 H 5.999851 7.019375 8.976928 8.267628 6.086773 45 H 4.752686 5.403920 7.238281 6.643274 4.579358 46 H 5.825140 6.874983 8.440279 6.319190 3.974020 47 H 5.436700 7.019880 8.906521 7.510269 5.108473 48 H 6.733944 8.116900 9.917114 8.031100 5.642176 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956569 2.528131 0.000000 44 H 4.423714 5.905349 4.471899 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528958 6.471856 6.104939 4.763980 4.384954 47 H 4.924643 6.946420 6.032965 4.946446 4.832054 48 H 3.565912 5.209334 4.607645 4.432766 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344403 0.0740752 0.0661364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9324347837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8780879451 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002539 0.000006322 -0.000028388 2 9 0.000002180 0.000000882 -0.000004344 3 9 0.000007255 -0.000000183 -0.000003851 4 8 0.000002122 0.000004803 -0.000012608 5 7 0.000004427 0.000002809 0.000001821 6 7 -0.000001159 0.000003158 -0.000004256 7 7 0.000005666 0.000004033 0.000001153 8 7 -0.000005746 0.000011512 0.000003823 9 7 0.035486406 -0.020806368 0.031762058 10 6 -0.000003280 0.000001186 -0.000000906 11 6 -0.000004202 -0.000003146 0.000004422 12 6 -0.000005674 -0.000003896 0.000002096 13 6 -0.000001763 -0.000009748 0.000001696 14 6 0.000001337 -0.000005758 -0.000000110 15 6 -0.000001057 0.000004250 -0.000003558 16 6 -0.000023817 0.000007400 -0.000000456 17 6 0.000028332 -0.000007714 -0.000005421 18 6 -0.000042138 0.000007896 -0.000007149 19 6 -0.034529953 0.020249394 -0.030907570 20 6 0.000093181 -0.000048855 0.000083865 21 6 -0.000078976 0.000052799 -0.000152705 22 6 0.000461067 -0.000213942 -0.000206610 23 6 -0.001132835 0.000663677 -0.001017773 24 6 -0.000087355 -0.000008625 0.000546417 25 6 -0.000144881 0.000076980 -0.000052256 26 6 0.000003686 0.000001391 0.000002899 27 6 -0.000000485 0.000001900 -0.000001025 28 6 -0.000005962 0.000002341 0.000004209 29 6 0.000002183 -0.000000083 -0.000000470 30 6 -0.000000406 0.000000355 0.000000143 31 6 -0.000001873 -0.000000129 0.000001181 32 1 -0.000001030 0.000001212 0.000001176 33 1 -0.000000945 0.000000011 0.000000777 34 1 -0.000005457 -0.000005189 0.000014631 35 1 0.000002521 0.000001554 0.000001182 36 1 0.000003226 -0.000001669 -0.000003883 37 1 -0.000013655 0.000006763 -0.000014422 38 1 -0.000011192 0.000002322 0.000018190 39 1 0.000014692 -0.000004098 -0.000013661 40 1 -0.000014701 0.000006787 -0.000006582 41 1 -0.000000025 0.000000582 0.000001795 42 1 0.000000879 0.000000625 0.000000001 43 1 0.000000203 -0.000000164 -0.000000373 44 1 0.000000103 -0.000000339 -0.000000974 45 1 -0.000002246 -0.000001679 -0.000001604 46 1 0.000000919 -0.000000354 0.000000789 47 1 0.000001248 0.000000583 0.000000422 48 1 0.000001718 -0.000001589 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486406 RMS 0.006045031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971441 RMS 0.003224565 Search for a local minimum. Step number 240 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91487 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89468 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98112 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20940 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D5 1.19014 0.00000 0.00000 0.00000 0.00000 1.19014 D6 -0.92793 0.00000 0.00000 0.00000 0.00000 -0.92793 D7 -3.03142 -0.00000 0.00000 -0.00000 -0.00000 -3.03142 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58757 0.00000 0.00000 0.00000 0.00000 -1.58757 D15 2.55545 0.00000 0.00000 0.00000 0.00000 2.55545 D16 0.50318 0.00000 0.00000 0.00000 0.00000 0.50318 D17 1.42473 0.00000 0.00000 0.00000 0.00000 1.42473 D18 -0.71544 0.00000 0.00000 0.00000 0.00000 -0.71544 D19 -2.76770 0.00000 0.00000 0.00000 0.00000 -2.76770 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02027 D40 1.09912 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09739 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33695 0.00001 0.00000 0.00001 0.00001 2.33695 D64 -0.80230 0.00001 0.00000 0.00001 0.00001 -0.80230 D65 -1.81452 0.00000 0.00000 0.00000 0.00000 -1.81451 D66 1.32942 0.00000 0.00000 0.00000 0.00000 1.32942 D67 0.27438 0.00001 0.00000 0.00000 0.00000 0.27439 D68 -2.86487 0.00001 0.00000 0.00001 0.00001 -2.86486 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03170 D73 2.84745 -0.00000 0.00000 -0.00000 -0.00000 2.84745 D74 -0.29361 -0.00000 0.00000 -0.00000 -0.00000 -0.29361 D75 -0.30890 0.00000 0.00000 0.00000 0.00000 -0.30890 D76 2.83323 0.00000 0.00000 0.00000 0.00000 2.83323 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03700 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01359 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10406 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00643 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998431 7.961862 6.676295 2 9 0 -2.063541 10.764685 2.812399 3 9 0 2.428400 9.543392 0.019357 4 8 0 1.047054 8.399377 4.456160 5 7 0 1.088844 11.116323 5.117336 6 7 0 2.051617 10.814717 6.012361 7 7 0 2.795496 12.356374 4.528756 8 7 0 -0.522826 7.365235 6.468837 9 7 0 3.816831 4.332431 11.958918 10 6 0 3.048714 11.586406 5.618202 11 6 0 1.553557 12.025844 4.237443 12 6 0 -0.156255 10.396559 5.118979 13 6 0 -0.093867 9.162035 4.175708 14 6 0 -1.386266 8.299279 4.349973 15 6 0 -1.354384 7.073186 3.430590 16 6 0 -1.511922 7.858346 5.779725 17 6 0 -2.203464 7.295477 8.043975 18 6 0 -0.885569 7.047410 7.757161 19 6 0 3.018927 4.800451 11.244549 20 6 0 0.115741 6.480888 8.667248 21 6 0 -0.086719 6.464460 10.054424 22 6 0 0.860024 5.912490 10.902550 23 6 0 2.039338 5.370564 10.372129 24 6 0 2.256948 5.392799 8.988126 25 6 0 1.301642 5.943829 8.147609 26 6 0 0.035694 9.647542 2.741054 27 6 0 1.180401 9.352524 2.001424 28 6 0 1.317580 9.841384 0.709657 29 6 0 0.344509 10.630208 0.110844 30 6 0 -0.802636 10.932176 0.838754 31 6 0 -0.936593 10.440175 2.127767 32 1 0 3.994073 11.598535 6.142585 33 1 0 0.957691 12.408734 3.420852 34 1 0 0.910629 8.008252 5.338646 35 1 0 -2.250764 8.921241 4.100223 36 1 0 -2.741863 7.099827 8.960475 37 1 0 -0.983179 6.907245 10.478158 38 1 0 0.702212 5.904794 11.976296 39 1 0 3.173179 4.975716 8.582533 40 1 0 1.462125 5.958592 7.074869 41 1 0 1.963103 8.752482 2.448857 42 1 0 0.489010 10.996907 -0.899679 43 1 0 -1.595716 11.544062 0.421679 44 1 0 -0.966260 11.065658 4.823144 45 1 0 -0.324728 10.071740 6.147492 46 1 0 -0.461190 6.479593 3.636389 47 1 0 -2.237827 6.448165 3.586554 48 1 0 -1.328702 7.383039 2.382574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864106 0.000000 3 F 8.733072 5.428644 0.000000 4 O 4.635338 4.239391 4.785615 0.000000 5 N 5.393217 3.920959 5.500719 2.796550 0.000000 6 N 5.838029 5.213136 6.137942 3.043809 1.348691 7 N 7.582430 5.393477 5.327505 4.326678 2.190163 8 N 2.554921 5.224902 7.419561 2.754059 4.300545 9 N 9.355568 12.633743 13.100952 8.972351 10.013507 10 C 7.129154 5.889220 5.992142 3.938799 2.076760 11 C 6.571495 4.087135 4.971938 3.668194 1.348109 12 C 4.053511 3.015555 5.780526 2.424050 1.438170 13 C 4.016197 2.882138 4.876733 1.400714 2.470771 14 C 2.850386 2.983465 5.903704 2.437691 3.827630 15 C 3.745294 3.809492 5.661085 2.928734 5.016117 16 C 1.739040 4.190001 7.179649 2.931364 4.221037 17 C 1.716563 6.278883 9.534242 4.965569 5.831241 18 C 2.543359 6.297334 8.779859 4.057025 5.236701 19 C 8.189753 11.511070 12.200375 7.932388 9.008784 20 C 3.981864 7.574922 9.461149 4.720297 5.919126 21 C 4.704470 8.651398 10.793897 6.030746 6.884520 22 C 6.078555 9.876313 11.579600 6.911984 7.784659 23 C 6.764106 10.152816 11.168874 6.719898 7.844108 24 C 6.289964 9.255452 9.884110 5.571541 7.007582 25 C 4.972710 7.939117 8.960743 4.440870 5.998543 26 C 5.247243 2.379052 3.625400 2.349969 2.985491 27 C 6.422694 3.629743 2.350005 2.636665 3.581658 28 C 7.600087 4.087296 1.341356 4.023537 4.594064 29 C 7.835845 3.621490 2.352051 4.934770 5.084811 30 C 6.908051 2.348022 3.611057 4.787698 4.681653 31 C 5.575152 1.357954 4.070969 3.677108 3.673839 32 H 7.899706 6.962768 6.645967 4.665144 3.118336 33 H 6.784061 3.492987 4.684372 4.141835 2.136724 34 H 4.131852 4.777607 5.740655 0.974870 3.121032 35 H 2.848783 2.256508 6.239801 3.357772 4.123819 36 H 2.454875 7.189586 10.613493 6.027734 6.751021 37 H 4.430307 8.649329 11.312589 6.527846 7.123765 38 H 6.783531 10.735220 12.616953 7.930593 8.622926 39 H 7.116149 9.707206 9.733773 5.767912 7.352489 40 H 4.905967 7.327858 7.972749 3.603797 5.529327 41 H 6.566059 4.516081 2.597020 2.234523 3.670538 42 H 8.875196 4.510982 2.592020 5.978594 6.048018 43 H 7.343023 2.557700 4.511990 5.757631 5.425773 44 H 4.146979 2.310348 6.075968 3.361126 2.076673 45 H 3.446724 3.824460 6.738910 2.745758 2.037292 46 H 4.227970 4.648494 5.551533 2.575343 5.108333 47 H 3.523676 4.388854 6.639202 3.918404 5.933105 48 H 4.643174 3.487157 4.936369 3.313143 5.221193 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328401 6.299734 0.000000 9 N 8.972043 10.983355 7.627025 0.000000 10 C 1.321009 1.357890 5.594440 9.665134 0.000000 11 C 2.205725 1.317773 5.568820 11.132483 2.082089 12 C 2.418199 3.591945 3.338475 9.967137 3.454965 13 C 3.272270 4.321674 2.944645 9.959767 4.223053 14 C 4.572746 5.829161 2.471346 10.035145 5.664155 15 C 5.680268 6.807316 3.163499 10.343383 6.673985 16 C 4.636061 6.352246 1.302438 8.888763 5.892700 17 C 5.883726 7.934674 2.304445 7.768550 7.202903 18 C 5.085666 7.222045 1.375636 6.865744 6.376222 19 C 8.030124 10.111567 6.475304 1.168766 8.815092 20 C 5.438577 7.670042 2.454150 5.398983 6.630635 21 C 6.311537 8.576411 3.722636 4.838423 7.466280 22 C 7.026071 9.267952 4.866267 3.514997 8.056550 23 C 6.974707 9.138837 5.077311 2.599057 7.890206 24 C 6.188258 8.286580 4.238451 3.518979 7.095354 25 C 5.370968 7.513217 2.857859 4.842401 6.425638 26 C 4.015930 4.260300 4.406499 11.292316 4.595156 27 C 4.357136 4.244885 5.177652 11.458786 4.643480 28 C 5.441034 4.805718 6.533495 12.772653 5.489603 29 C 6.146232 5.339001 7.199750 13.859865 6.209512 30 C 5.909887 5.347056 6.670772 13.731502 6.172847 31 C 4.915257 4.833741 5.335855 12.512038 5.420300 32 H 2.098681 2.148337 6.199165 9.308996 1.081124 33 H 3.233185 2.146560 6.076103 12.095450 3.142761 34 H 3.103545 4.807786 1.935354 8.110836 4.177648 35 H 5.074643 6.119519 3.319225 10.937640 6.123057 36 H 6.743089 8.828011 3.347063 7.724351 8.051768 37 H 6.664959 8.908804 4.061569 5.644680 7.859382 38 H 7.841987 10.073261 5.828011 3.489051 8.843763 39 H 6.477470 8.429109 4.882414 3.496867 7.245962 40 H 5.005834 7.013714 2.507180 5.660651 6.025896 41 H 4.118155 4.243452 4.925904 10.649620 4.387985 42 H 7.088809 6.052762 8.276948 14.860455 7.027258 43 H 6.714961 6.067179 7.428445 14.642785 6.969675 44 H 3.253428 3.987909 4.074073 10.914832 4.125932 45 H 2.493450 4.192333 2.732704 9.157774 3.735568 46 H 5.545515 6.777822 2.968319 9.600846 6.505885 47 H 6.584121 7.818505 3.477039 10.546643 7.647001 48 H 6.031445 6.808022 4.165009 11.291106 6.877452 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304424 1.554896 0.000000 14 C 4.747895 2.550075 1.563653 0.000000 15 C 5.799651 3.915479 2.550960 1.532835 0.000000 16 C 5.398503 2.952447 2.506662 1.501466 2.481880 17 C 7.140117 4.728993 4.785178 3.914215 4.696133 18 C 6.566777 4.325356 4.233820 3.664260 4.351973 19 C 10.171192 8.883739 8.870254 8.898467 9.238460 20 C 7.241341 5.291188 5.235113 4.919495 5.471259 21 C 8.213207 6.310694 6.468095 6.131570 6.771462 22 C 9.070707 7.388463 7.531257 7.326584 7.879149 23 C 9.064387 7.594527 7.571092 7.521868 7.912094 24 C 8.189080 6.769894 6.549262 6.575188 6.837516 25 C 7.234899 5.578966 5.299083 5.214886 5.529936 26 C 3.193651 2.500480 1.520111 2.535430 3.005842 27 C 3.505091 3.549057 2.527362 3.634939 3.696354 28 C 4.156059 4.682150 3.803578 4.789652 4.712302 29 C 4.520887 5.038529 4.344057 5.137998 5.153578 30 C 4.277714 4.361768 3.843309 4.427350 4.681223 31 C 3.628488 3.091631 2.556931 3.118307 3.634352 32 H 3.125424 4.440466 5.149407 6.560991 7.512636 33 H 1.080963 2.858909 3.495231 4.821309 5.814969 34 H 4.215098 2.624977 1.921627 2.517517 3.105690 35 H 4.912255 2.757063 2.171609 1.093878 2.160373 36 H 8.063704 5.684268 5.844534 4.953086 5.701354 37 H 8.460592 6.448249 6.752468 6.297213 7.059288 38 H 9.903630 8.242312 8.490732 8.261725 8.867007 39 H 8.438441 7.243402 6.900649 7.053309 7.172219 40 H 6.698574 5.112750 4.592199 4.584453 4.738757 41 H 3.752554 3.784735 2.716776 3.877874 3.845720 42 H 5.346212 6.082847 5.428264 6.192955 6.127391 43 H 4.970924 5.045140 4.692797 5.099409 5.394490 44 H 2.759435 1.091476 2.191809 2.837807 4.246137 45 H 3.315836 1.091664 2.183756 2.738532 4.175293 46 H 5.931388 4.199247 2.760667 2.162457 1.092017 47 H 6.775600 4.719225 3.508384 2.175911 1.093365 48 H 5.770926 4.236018 2.811579 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227148 1.371366 0.000000 19 C 7.729400 6.613789 5.696999 0.000000 20 C 3.589494 2.535890 1.466911 4.230229 0.000000 21 C 4.716691 3.035310 2.501082 3.718919 1.401969 22 C 5.971249 4.412376 3.772083 2.452439 2.423552 23 C 6.315907 5.208355 4.266726 1.430294 2.799940 24 C 5.529660 4.940332 3.758780 2.454167 2.423152 25 C 4.145889 3.758119 2.480773 3.721212 1.401720 26 C 3.850955 6.218280 5.724574 10.232468 6.719664 27 C 4.874087 7.224570 6.535311 10.465988 7.335735 28 C 6.135479 8.524764 7.894775 11.802099 8.721273 29 C 6.577672 8.974807 8.533212 12.849046 9.512163 30 C 5.862142 8.191649 7.934900 12.668188 9.052221 31 C 4.509284 6.818769 6.572940 11.426651 7.716746 32 H 6.666083 7.780814 6.865166 8.555402 6.899688 33 H 5.689403 7.583638 7.137575 11.106075 7.960711 34 H 2.466936 4.186218 3.162081 7.043764 3.747569 35 H 2.120462 4.265973 4.329919 9.787337 5.693276 36 H 3.493606 1.080799 2.212812 6.609904 2.938532 37 H 4.822804 2.750467 2.726353 4.587242 2.160741 38 H 6.864128 5.083316 4.650561 2.668744 3.409638 39 H 6.173772 5.880444 4.631046 2.672236 3.408906 40 H 3.759178 4.020319 2.676325 4.599039 2.149700 41 H 4.895912 7.126604 6.261014 9.700387 6.873228 42 H 7.646484 10.046837 9.613993 13.866464 10.585832 43 H 6.503858 8.747527 8.633277 13.561185 9.826201 44 H 3.391112 5.110645 4.976071 9.816771 6.080130 45 H 2.538463 3.851485 3.471620 8.058939 4.408786 46 H 2.756607 4.809157 4.181300 8.533161 5.063832 47 H 2.706575 4.537369 4.425117 9.433627 5.599447 48 H 3.435130 5.729252 5.403258 10.203247 6.511330 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788946 2.426209 1.401182 0.000000 25 C 2.415481 2.790288 2.412741 1.386619 0.000000 26 C 7.976991 9.013331 8.974432 7.877990 6.674650 27 C 8.648544 9.548115 9.309269 8.102616 7.029188 28 C 10.034956 10.933463 10.671107 9.444860 8.397280 29 C 10.789542 11.789128 11.654625 10.483035 9.352425 30 C 10.266528 11.368451 11.397087 10.317850 9.095656 31 C 8.908451 10.036163 10.125543 9.096111 7.839982 32 H 7.636365 8.050505 7.778024 7.044563 6.576094 33 H 8.968248 9.908911 9.951184 9.050191 8.015955 34 H 5.061280 5.945738 5.793732 4.687417 3.507849 35 H 6.794952 8.062334 8.387436 7.527348 6.153528 36 H 2.941123 4.260870 5.276646 5.282312 4.283342 37 H 1.085933 2.137064 3.392380 3.874553 3.402946 38 H 2.151565 1.085309 2.155611 3.407125 3.875524 39 H 3.874242 3.407448 2.155030 1.085331 2.151523 40 H 3.395963 3.875021 3.398657 2.147654 1.084778 41 H 8.202528 8.985947 8.615185 7.357707 6.387631 42 H 11.868736 12.856186 12.693026 11.502187 10.394584 43 H 10.994053 12.148823 12.261205 11.227870 9.972326 44 H 7.022172 8.176162 8.500527 7.740638 6.513722 45 H 5.322897 6.427563 6.748142 6.052003 4.866743 46 H 6.428968 7.407044 7.269991 6.100040 4.872958 47 H 6.816221 7.962878 8.093169 7.105898 5.795293 48 H 7.825829 8.918689 8.900940 7.775041 6.498128 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571854 5.487306 6.306180 7.116100 7.182136 33 H 2.989379 3.377098 3.751184 3.807269 3.456328 34 H 3.193786 3.607894 4.995350 5.875803 5.633262 35 H 2.757307 4.045226 5.007562 5.056793 4.096109 36 H 7.272337 8.299831 9.595375 10.015252 9.187484 37 H 8.271041 9.083804 10.455921 11.095243 10.447525 38 H 9.987097 10.564733 11.950421 12.776793 12.311945 39 H 8.111266 8.150988 9.439287 10.570912 10.547637 40 H 5.867283 6.110482 7.457405 8.459948 8.291853 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711101 3.937650 4.861641 4.910551 3.989982 45 H 3.451618 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690754 4.799106 5.505109 5.269615 47 H 4.014945 4.757334 5.694857 6.019843 5.451288 48 H 2.667969 3.212436 3.980568 4.301686 3.905957 31 32 33 34 35 31 C 0.000000 32 H 6.463129 0.000000 33 H 3.022516 4.157387 0.000000 34 H 4.431278 4.800425 4.800457 0.000000 35 H 2.815100 7.094867 4.787310 3.515913 0.000000 36 H 7.816830 8.576230 8.518135 5.223368 5.213519 37 H 9.067128 8.098052 9.156361 5.586887 6.807423 38 H 10.965805 8.791315 10.749983 6.966087 8.935969 39 H 9.402901 7.105558 9.316711 4.983795 8.067058 40 H 7.093113 6.252109 7.430385 2.742212 5.604583 41 H 3.370407 5.086107 3.914563 3.164247 4.529035 42 H 3.392303 7.889290 4.569453 6.930116 6.067434 43 H 2.136292 7.998592 4.032689 6.554409 4.565080 44 H 2.767159 5.160406 2.733472 3.624387 2.602132 45 H 4.082685 4.580739 3.813228 2.537384 3.037198 46 H 4.264758 7.234221 6.100360 2.667651 3.062574 47 H 4.444932 8.479162 6.765145 3.926382 2.525892 48 H 3.092694 7.761445 5.618116 3.760832 2.483260 36 37 38 39 40 36 H 0.000000 37 H 2.330969 0.000000 38 H 4.731272 2.467766 0.000000 39 H 6.296221 4.959789 4.299592 0.000000 40 H 4.746730 4.296723 4.960277 2.483304 0.000000 41 H 8.201777 8.749580 10.023535 7.304124 5.427411 42 H 11.083700 12.179813 13.847952 11.548673 9.482878 43 H 9.694118 11.090899 13.061048 11.510215 9.209387 44 H 5.999841 7.019393 8.976965 8.267730 6.086825 45 H 4.752650 5.403911 7.238301 6.643360 4.579394 46 H 5.825122 6.874966 8.440257 6.319384 3.974132 47 H 5.436703 7.019908 8.906562 7.510452 5.108588 48 H 6.733945 8.116911 9.917123 8.031291 5.642287 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423708 5.905357 4.471910 0.000000 45 H 4.544723 7.154070 6.047154 1.775763 0.000000 46 H 3.528946 6.471856 6.104945 4.763977 4.384949 47 H 4.924637 6.946436 6.032985 4.946442 4.832044 48 H 3.565915 5.209347 4.607658 4.432768 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342936 0.0740211 0.0660837 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0461487259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9917828354 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001305 -0.000009441 0.000004725 2 9 -0.000000679 -0.000001006 0.000000619 3 9 -0.000000614 0.000001484 0.000001876 4 8 -0.000002454 -0.000005518 0.000001593 5 7 -0.000002636 0.000000310 0.000000810 6 7 -0.000000009 -0.000001626 0.000000643 7 7 -0.000002853 -0.000000055 0.000000846 8 7 0.000002085 -0.000001285 -0.000000557 9 7 -0.009857902 0.005781360 -0.008823545 10 6 -0.000000405 0.000000712 0.000001422 11 6 -0.000000462 0.000002450 0.000000216 12 6 0.000000592 -0.000000016 0.000000244 13 6 0.000002851 -0.000000359 -0.000000656 14 6 -0.000000233 -0.000002193 -0.000002695 15 6 -0.000002912 -0.000001388 -0.000000400 16 6 0.000008044 -0.000001070 0.000000065 17 6 -0.000007037 0.000004601 0.000001693 18 6 0.000011207 -0.000005042 0.000000742 19 6 0.009591448 -0.005625186 0.008587415 20 6 -0.000025784 0.000014360 -0.000023388 21 6 0.000019336 -0.000019450 0.000041559 22 6 -0.000128689 0.000059600 0.000057356 23 6 0.000314364 -0.000184358 0.000283015 24 6 0.000024343 0.000002690 -0.000151472 25 6 0.000042611 -0.000016568 0.000015039 26 6 0.000000446 0.000000884 -0.000000327 27 6 0.000000821 -0.000000062 0.000000562 28 6 0.000002733 0.000000320 -0.000000673 29 6 0.000000275 0.000000516 0.000000323 30 6 0.000000649 -0.000000115 -0.000000180 31 6 0.000000753 -0.000000340 -0.000000637 32 1 -0.000001265 0.000001183 0.000001260 33 1 -0.000000787 0.000000655 0.000000546 34 1 0.000003612 0.000005547 -0.000001965 35 1 0.000001983 0.000002979 0.000001327 36 1 -0.000001421 -0.000000280 0.000000099 37 1 0.000002456 -0.000003763 0.000003497 38 1 0.000001915 -0.000001330 -0.000005217 39 1 -0.000003586 0.000002151 0.000004365 40 1 0.000004432 -0.000002222 0.000001947 41 1 0.000000997 0.000000969 0.000000127 42 1 0.000000869 0.000000568 0.000000316 43 1 0.000000386 -0.000000218 -0.000000222 44 1 -0.000000614 -0.000000728 -0.000001387 45 1 -0.000001055 0.000001313 0.000000618 46 1 0.000001076 -0.000000215 -0.000000427 47 1 0.000000976 -0.000000863 -0.000001493 48 1 0.000001441 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857902 RMS 0.001679340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437929 RMS 0.000895801 Search for a local minimum. Step number 241 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313811 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96353 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91487 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89468 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09233 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10446 -0.00000 0.00000 -0.00000 -0.00000 -3.10446 D5 1.19014 -0.00000 0.00000 -0.00001 -0.00001 1.19013 D6 -0.92793 -0.00000 0.00000 -0.00001 -0.00001 -0.92794 D7 -3.03142 -0.00000 0.00000 -0.00001 -0.00001 -3.03143 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58757 0.00000 0.00000 0.00000 0.00000 -1.58757 D15 2.55545 0.00000 0.00000 0.00000 0.00000 2.55545 D16 0.50318 0.00000 0.00000 0.00001 0.00001 0.50319 D17 1.42473 0.00000 0.00000 0.00000 0.00000 1.42473 D18 -0.71544 0.00000 0.00000 0.00000 0.00000 -0.71543 D19 -2.76770 0.00000 0.00000 0.00000 0.00000 -2.76770 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13233 0.00000 0.00000 0.00000 0.00000 3.13234 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02027 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09739 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33695 0.00000 0.00000 0.00002 0.00002 2.33697 D64 -0.80230 0.00000 0.00000 0.00001 0.00001 -0.80229 D65 -1.81451 0.00001 0.00000 0.00002 0.00002 -1.81450 D66 1.32942 0.00000 0.00000 0.00001 0.00001 1.32943 D67 0.27439 0.00000 0.00000 0.00002 0.00002 0.27441 D68 -2.86486 0.00000 0.00000 0.00001 0.00001 -2.86485 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03170 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84745 0.00001 0.00000 0.00002 0.00002 2.84747 D74 -0.29361 0.00001 0.00000 0.00002 0.00002 -0.29359 D75 -0.30890 0.00001 0.00000 0.00002 0.00002 -0.30888 D76 2.83323 0.00001 0.00000 0.00002 0.00002 2.83325 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10406 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11083 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00643 -0.00000 0.00000 -0.00000 -0.00000 -0.00643 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033038 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997885 7.961386 6.676904 2 9 0 -2.063464 10.764301 2.813000 3 9 0 2.428293 9.543328 0.019526 4 8 0 1.047431 8.399195 4.456454 5 7 0 1.089103 11.116135 5.117645 6 7 0 2.051970 10.814575 6.012585 7 7 0 2.795628 12.356291 4.528932 8 7 0 -0.522248 7.364935 6.469272 9 7 0 3.799348 4.343256 11.942412 10 6 0 3.048987 11.586326 5.618349 11 6 0 1.553686 12.025693 4.237720 12 6 0 -0.155948 10.396296 5.119391 13 6 0 -0.093565 9.161781 4.176107 14 6 0 -1.385898 8.298942 4.350476 15 6 0 -1.354020 7.072857 3.431082 16 6 0 -1.511417 7.857984 5.780233 17 6 0 -2.202802 7.295048 8.044522 18 6 0 -0.884903 7.047077 7.757610 19 6 0 3.019442 4.800641 11.244265 20 6 0 0.116481 6.480624 8.667609 21 6 0 -0.085963 6.464170 10.054861 22 6 0 0.860765 5.912305 10.902948 23 6 0 2.040249 5.370415 10.372345 24 6 0 2.257837 5.392692 8.988136 25 6 0 1.302436 5.943659 8.147807 26 6 0 0.035838 9.647302 2.741444 27 6 0 1.180496 9.352364 2.001706 28 6 0 1.317521 9.841241 0.709930 29 6 0 0.344340 10.630006 0.111214 30 6 0 -0.802757 10.931893 0.839233 31 6 0 -0.936559 10.439874 2.128255 32 1 0 3.994391 11.598507 6.142651 33 1 0 0.957729 12.408558 3.421184 34 1 0 0.911118 8.008065 5.338946 35 1 0 -2.250454 8.920857 4.100803 36 1 0 -2.741132 7.099353 8.961056 37 1 0 -0.982444 6.906879 10.478619 38 1 0 0.702999 5.904576 11.976691 39 1 0 3.174064 4.975699 8.582467 40 1 0 1.462820 5.958480 7.075056 41 1 0 1.963281 8.752371 2.449062 42 1 0 0.488722 10.996721 -0.899319 43 1 0 -1.595916 11.543728 0.422237 44 1 0 -0.966022 11.065346 4.823630 45 1 0 -0.324310 10.071462 6.147918 46 1 0 -0.460774 6.479315 3.636803 47 1 0 -2.237412 6.447781 3.587111 48 1 0 -1.328442 7.382723 2.383069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864075 0.000000 3 F 8.733077 5.428642 0.000000 4 O 4.635371 4.239379 4.785619 0.000000 5 N 5.393255 3.920950 5.500724 2.796546 0.000000 6 N 5.838069 5.213125 6.137951 3.043797 1.348693 7 N 7.582465 5.393481 5.327516 4.326667 2.190160 8 N 2.554926 5.224879 7.419589 2.754092 4.300563 9 N 9.328388 12.607480 13.079593 8.947808 9.989734 10 C 7.129193 5.889216 5.992155 3.938785 2.076760 11 C 6.571531 4.087140 4.971944 3.668191 1.348110 12 C 4.053547 3.015540 5.780526 2.424050 1.438166 13 C 4.016219 2.882123 4.876731 1.400715 2.470768 14 C 2.850389 2.983441 5.903701 2.437699 3.827630 15 C 3.745282 3.809474 5.661081 2.928742 5.016117 16 C 1.739051 4.189977 7.179655 2.931383 4.221051 17 C 1.716549 6.278850 9.534273 4.965621 5.831291 18 C 2.543341 6.297295 8.779890 4.057064 5.236731 19 C 8.188975 11.510316 12.199889 7.931758 9.008171 20 C 3.981813 7.574859 9.461182 4.720319 5.919138 21 C 4.704417 8.651369 10.794010 6.030843 6.884596 22 C 6.078434 9.876246 11.579738 6.912073 7.784710 23 C 6.764038 10.152741 11.168914 6.719893 7.844096 24 C 6.289880 9.255275 9.883966 5.571381 7.007456 25 C 4.972680 7.939020 8.960698 4.440808 5.998491 26 C 5.247251 2.379049 3.625395 2.349968 2.985493 27 C 6.422707 3.629744 2.350001 2.636669 3.581663 28 C 7.600090 4.087298 1.341352 4.023541 4.594069 29 C 7.835834 3.621492 2.352049 4.934771 5.084815 30 C 6.908032 2.348026 3.611055 4.787696 4.681654 31 C 5.575140 1.357956 4.070965 3.677104 3.673838 32 H 7.899747 6.962764 6.645982 4.665129 3.118336 33 H 6.784094 3.493004 4.684376 4.141838 2.136726 34 H 4.131903 4.777591 5.740651 0.974862 3.121017 35 H 2.848777 2.256477 6.239789 3.357777 4.123815 36 H 2.454867 7.189553 10.613526 6.027789 6.751078 37 H 4.430240 8.649279 11.312675 6.527931 7.123846 38 H 6.783417 10.735151 12.617089 7.930682 8.622988 39 H 7.116070 9.707026 9.733621 5.767745 7.352347 40 H 4.905919 7.327735 7.972689 3.603708 5.529242 41 H 6.566086 4.516081 2.597016 2.234533 3.670545 42 H 8.875182 4.510986 2.592019 5.978595 6.048022 43 H 7.342994 2.557705 4.511988 5.757628 5.425773 44 H 4.147006 2.310333 6.075963 3.361126 2.076671 45 H 3.446774 3.824442 6.738912 2.745761 2.037287 46 H 4.227965 4.648480 5.551538 2.575354 5.108336 47 H 3.523655 4.388833 6.639193 3.918415 5.933108 48 H 4.643158 3.487143 4.936356 3.313143 5.221187 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328415 6.299750 0.000000 9 N 8.949533 10.962476 7.600132 0.000000 10 C 1.321009 1.357891 5.594455 9.644630 0.000000 11 C 2.205730 1.317771 5.568841 11.109686 2.082092 12 C 2.418193 3.591939 3.338489 9.941695 3.454959 13 C 3.272262 4.321668 2.944661 9.934207 4.223046 14 C 4.572740 5.829158 2.471347 10.008583 5.664151 15 C 5.680262 6.807314 3.163503 10.317493 6.673980 16 C 4.636070 6.352256 1.302432 8.861715 5.892710 17 C 5.883785 7.934725 2.304465 7.741604 7.202963 18 C 5.085703 7.222079 1.375634 6.838525 6.376262 19 C 8.029562 10.111065 6.474544 1.142307 8.814608 20 C 5.438603 7.670068 2.454112 5.371796 6.630669 21 C 6.311638 8.576512 3.722657 4.812148 7.466394 22 C 7.026155 9.268049 4.866245 3.489653 8.056663 23 C 6.974705 9.138848 5.077251 2.571886 7.890220 24 C 6.188141 8.286461 4.238312 3.493612 7.095243 25 C 5.370921 7.513170 2.857792 4.816108 6.425596 26 C 4.015929 4.260303 4.406513 11.267420 4.595157 27 C 4.357141 4.244891 5.177678 11.435348 4.643485 28 C 5.441043 4.805731 6.533518 12.749744 5.489615 29 C 6.146239 5.339017 7.199761 13.836097 6.209525 30 C 5.909890 5.347070 6.670773 13.706571 6.172857 31 C 4.915255 4.833748 5.335853 12.486603 5.420303 32 H 2.098681 2.148339 6.199180 9.290530 1.081124 33 H 3.233189 2.146558 6.076126 12.072085 3.142764 34 H 3.103518 4.807761 1.935405 8.085696 4.177619 35 H 5.074636 6.119514 3.319221 10.910791 6.123051 36 H 6.743158 8.828071 3.347084 7.698210 8.051838 37 H 6.665074 8.908911 4.061584 5.619644 7.859509 38 H 7.842089 10.073372 5.827997 3.467892 8.843893 39 H 6.477334 8.428968 4.882291 3.475658 7.245828 40 H 5.005756 7.013637 2.507106 5.635555 6.025825 41 H 4.118161 4.243454 4.925943 10.627095 4.387988 42 H 7.088819 6.052781 8.276960 14.837079 7.027275 43 H 6.714963 6.067195 7.428439 14.617459 6.969686 44 H 3.253426 3.987906 4.074078 10.889092 4.125930 45 H 2.493440 4.192323 2.732716 9.131981 3.735558 46 H 5.545511 6.777823 2.968329 9.575726 6.505882 47 H 6.584119 7.818505 3.477040 10.520578 7.646999 48 H 6.031433 6.808015 4.165011 11.265596 6.877442 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304425 1.554897 0.000000 14 C 4.747899 2.550078 1.563657 0.000000 15 C 5.799656 3.915483 2.550963 1.532836 0.000000 16 C 5.398519 2.952463 2.506674 1.501467 2.481876 17 C 7.140165 4.729032 4.785208 3.914219 4.696129 18 C 6.566808 4.325373 4.233835 3.664250 4.351962 19 C 10.170619 8.883048 8.869566 8.897722 9.237746 20 C 7.241358 5.291177 5.235104 4.919457 5.471227 21 C 8.213289 6.310736 6.468147 6.131577 6.771478 22 C 9.070773 7.388465 7.531283 7.326556 7.879145 23 C 9.064386 7.594491 7.571062 7.521812 7.912047 24 C 8.188955 6.769756 6.549103 6.575027 6.837346 25 C 7.234849 5.578904 5.299012 5.214808 5.529859 26 C 3.193658 2.500481 1.520110 2.535428 3.005840 27 C 3.505099 3.549061 2.527364 3.634941 3.696355 28 C 4.156068 4.682151 3.803578 4.789649 4.712298 29 C 4.520898 5.038526 4.344053 5.137989 5.153568 30 C 4.277725 4.361763 3.843302 4.427336 4.681210 31 C 3.628497 3.091625 2.556923 3.118294 3.634341 32 H 3.125426 4.440460 5.149399 6.560985 7.512630 33 H 1.080964 2.858912 3.495238 4.821318 5.814979 34 H 4.215083 2.624973 1.921625 2.517532 3.105706 35 H 4.912254 2.757063 2.171609 1.093879 2.160376 36 H 8.063758 5.684312 5.844567 4.953092 5.701350 37 H 8.460676 6.448291 6.752507 6.297202 7.059277 38 H 9.903707 8.242324 8.490760 8.261697 8.866997 39 H 8.438298 7.243256 6.900485 7.053152 7.172056 40 H 6.698493 5.112656 4.592099 4.584353 4.738667 41 H 3.752560 3.784743 2.716784 3.877883 3.845727 42 H 5.346224 6.082843 5.428261 6.192945 6.127380 43 H 4.970935 5.045132 4.692789 5.099392 5.394474 44 H 2.759436 1.091477 2.191809 2.837809 4.246139 45 H 3.315832 1.091664 2.183759 2.738538 4.175300 46 H 5.931396 4.199253 2.760672 2.162459 1.092017 47 H 6.775606 4.719232 3.508390 2.175914 1.093366 48 H 5.770925 4.236015 2.811575 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227131 1.371374 0.000000 19 C 7.728627 6.613036 5.696239 0.000000 20 C 3.589444 2.535862 1.466879 4.229501 0.000000 21 C 4.716682 3.035265 2.501089 3.718272 1.402042 22 C 5.971191 4.412258 3.772030 2.451974 2.423569 23 C 6.315839 5.208306 4.266678 1.429582 2.799924 24 C 5.529519 4.940310 3.758722 2.453708 2.423167 25 C 4.145819 3.758140 2.480773 3.720571 1.401791 26 C 3.850961 6.218299 5.724584 10.231812 6.719657 27 C 4.874098 7.224602 6.535338 10.465409 7.335753 28 C 6.135485 8.524788 7.894797 11.801542 8.721290 29 C 6.577668 8.974813 8.533217 12.848443 9.512160 30 C 5.862132 8.191639 7.934890 12.667522 9.052196 31 C 4.509275 6.818762 6.572928 11.425958 7.716716 32 H 6.666092 7.780879 6.865210 8.554996 6.899734 33 H 5.689422 7.583680 7.137602 11.105479 7.960721 34 H 2.466969 4.186291 3.162140 7.043109 3.747602 35 H 2.120462 4.265963 4.329898 9.786573 5.693226 36 H 3.493616 1.080801 2.212827 6.609185 2.938518 37 H 4.822784 2.750414 2.726364 4.586670 2.160807 38 H 6.864075 5.083212 4.650525 2.668525 3.409671 39 H 6.173639 5.880430 4.631005 2.672025 3.408939 40 H 3.759091 4.020331 2.676326 4.598474 2.149765 41 H 4.895933 7.126655 6.261059 9.699858 6.873270 42 H 7.646479 10.046840 9.613998 13.865878 10.585831 43 H 6.503843 8.747504 8.633256 13.560495 9.826163 44 H 3.391123 5.110667 4.976074 9.816058 6.080104 45 H 2.538484 3.851534 3.471640 8.058225 4.408771 46 H 2.756605 4.809165 4.181302 8.532486 5.063816 47 H 2.706571 4.537352 4.425098 9.432899 5.599406 48 H 3.435124 5.729245 5.403247 10.202550 6.511300 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789151 2.426585 1.401384 0.000000 25 C 2.415666 2.790494 2.412788 1.386545 0.000000 26 C 7.977045 9.013371 8.974412 7.877826 6.674579 27 C 8.648635 9.548211 9.309279 8.102460 7.029131 28 C 10.035044 10.933562 10.671124 9.444706 8.397225 29 C 10.789600 11.789187 11.654622 10.482875 9.352359 30 C 10.266554 11.368461 11.397058 10.317683 9.095579 31 C 8.908469 10.036159 10.125503 9.095943 7.839901 32 H 7.636497 8.050648 7.778053 7.044469 6.576061 33 H 8.968318 9.908960 9.951178 9.050061 8.015904 34 H 5.061387 5.945827 5.793724 4.687261 3.507792 35 H 6.794935 8.062272 8.387371 7.527194 6.153452 36 H 2.941053 4.260714 5.276605 5.282340 4.283392 37 H 1.085929 2.136973 3.392446 3.874755 3.403110 38 H 2.151519 1.085299 2.155803 3.407493 3.875720 39 H 3.874437 3.407816 2.155226 1.085321 2.151480 40 H 3.396129 3.875224 3.398730 2.147567 1.084775 41 H 8.202649 8.986084 8.615217 7.357561 6.387588 42 H 11.868798 12.856252 12.693028 11.502029 10.394521 43 H 10.994058 12.148807 12.261164 11.227701 9.972244 44 H 7.022187 8.176129 8.500479 7.740502 6.513657 45 H 5.322929 6.427543 6.748094 6.051877 4.866685 46 H 6.429011 7.407079 7.269959 6.099865 4.872883 47 H 6.816215 7.962845 8.093114 7.105740 5.795223 48 H 7.825848 8.918694 8.900899 7.774865 6.498048 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383404 2.729630 2.396937 1.386204 32 H 5.571854 5.487311 6.306193 7.116115 7.182147 33 H 2.989392 3.377109 3.751195 3.807282 3.456344 34 H 3.193780 3.607890 4.995346 5.875797 5.633254 35 H 2.757302 4.045223 5.007552 5.056775 4.096088 36 H 7.272358 8.299866 9.595400 10.015256 9.187473 37 H 8.271076 9.083873 10.455984 11.095275 10.447525 38 H 9.987136 10.564826 11.950517 12.776849 12.311952 39 H 8.111097 8.150823 9.439126 10.570746 10.547465 40 H 5.867186 6.110403 7.457330 8.459861 8.291752 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711102 3.937651 4.861638 4.910543 3.989972 45 H 3.451621 4.469073 5.685096 6.099251 5.399202 46 H 3.329329 3.690761 4.799111 5.505109 5.269611 47 H 4.014942 4.757332 5.694849 6.019827 5.451269 48 H 2.667960 3.212428 3.980556 4.301671 3.905942 31 32 33 34 35 31 C 0.000000 32 H 6.463132 0.000000 33 H 3.022533 4.157389 0.000000 34 H 4.431268 4.800394 4.800450 0.000000 35 H 2.815081 7.094860 4.787314 3.515924 0.000000 36 H 7.816824 8.576308 8.518181 5.223445 5.213511 37 H 9.067124 8.098202 9.156426 5.586988 6.807385 38 H 10.965800 8.791480 10.750040 6.966178 8.935907 39 H 9.402727 7.105436 9.316565 4.983633 8.066906 40 H 7.093007 6.252050 7.430303 2.742125 5.604485 41 H 3.370408 5.086108 3.914570 3.164248 4.529039 42 H 3.392302 7.889309 4.569464 6.930111 6.067415 43 H 2.136292 7.998604 4.032705 6.554400 4.565055 44 H 2.767152 5.160404 2.733476 3.624385 2.602129 45 H 4.082679 4.580729 3.813229 2.537386 3.037202 46 H 4.264752 7.234216 6.100374 2.667668 3.062577 47 H 4.444917 8.479159 6.765155 3.926405 2.525897 48 H 3.092681 7.761433 5.618121 3.760837 2.483259 36 37 38 39 40 36 H 0.000000 37 H 2.330886 0.000000 38 H 4.731129 2.467701 0.000000 39 H 6.296251 4.959981 4.299968 0.000000 40 H 4.746767 4.296862 4.960470 2.483245 0.000000 41 H 8.201832 8.749682 10.023670 7.303966 5.427348 42 H 11.083702 12.179845 13.848014 11.548508 9.482795 43 H 9.694092 11.090876 13.061028 11.510042 9.209281 44 H 5.999868 7.019403 8.976940 8.267585 6.086729 45 H 4.752705 5.403953 7.238294 6.643227 4.579306 46 H 5.825131 6.874983 8.440285 6.319217 3.974048 47 H 5.436686 7.019872 8.906522 7.510305 5.108511 48 H 6.733937 8.116901 9.917119 8.031119 5.642194 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423713 5.905348 4.471898 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528959 6.471855 6.104937 4.763980 4.384956 47 H 4.924644 6.946419 6.032962 4.946445 4.832055 48 H 3.565912 5.209332 4.607643 4.432765 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344401 0.0740753 0.0661364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9326275516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8782807170 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002523 0.000006376 -0.000028371 2 9 0.000002182 0.000000885 -0.000004343 3 9 0.000007255 -0.000000182 -0.000003851 4 8 0.000002147 0.000004853 -0.000012587 5 7 0.000004446 0.000002777 0.000001802 6 7 -0.000001168 0.000003174 -0.000004241 7 7 0.000005665 0.000004035 0.000001155 8 7 -0.000005746 0.000011503 0.000003820 9 7 0.035486535 -0.020806066 0.031762126 10 6 -0.000003281 0.000001188 -0.000000905 11 6 -0.000004202 -0.000003143 0.000004424 12 6 -0.000005670 -0.000003875 0.000002094 13 6 -0.000001777 -0.000009719 0.000001701 14 6 0.000001341 -0.000005729 -0.000000084 15 6 -0.000001023 0.000004251 -0.000003556 16 6 -0.000023830 0.000007376 -0.000000464 17 6 0.000028318 -0.000007760 -0.000005435 18 6 -0.000042135 0.000007919 -0.000007141 19 6 -0.034530079 0.020249099 -0.030907636 20 6 0.000093178 -0.000048868 0.000083863 21 6 -0.000078954 0.000052846 -0.000152700 22 6 0.000461074 -0.000213933 -0.000206609 23 6 -0.001132841 0.000663670 -0.001017777 24 6 -0.000087360 -0.000008636 0.000546416 25 6 -0.000144907 0.000076925 -0.000052262 26 6 0.000003658 0.000001347 0.000002881 27 6 -0.000000472 0.000001925 -0.000001015 28 6 -0.000005962 0.000002339 0.000004208 29 6 0.000002185 -0.000000080 -0.000000469 30 6 -0.000000406 0.000000356 0.000000144 31 6 -0.000001874 -0.000000131 0.000001180 32 1 -0.000001030 0.000001211 0.000001175 33 1 -0.000000943 0.000000005 0.000000773 34 1 -0.000005477 -0.000005229 0.000014610 35 1 0.000002503 0.000001521 0.000001167 36 1 0.000003226 -0.000001678 -0.000003884 37 1 -0.000013651 0.000006772 -0.000014423 38 1 -0.000011191 0.000002323 0.000018190 39 1 0.000014692 -0.000004099 -0.000013661 40 1 -0.000014698 0.000006794 -0.000006582 41 1 -0.000000028 0.000000577 0.000001793 42 1 0.000000878 0.000000624 0.000000000 43 1 0.000000203 -0.000000165 -0.000000373 44 1 0.000000107 -0.000000331 -0.000000967 45 1 -0.000002249 -0.000001689 -0.000001607 46 1 0.000000923 -0.000000349 0.000000784 47 1 0.000001252 0.000000579 0.000000428 48 1 0.000001710 -0.000001589 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486535 RMS 0.006045032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971451 RMS 0.003224566 Search for a local minimum. Step number 242 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95488 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96353 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09233 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D2 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D5 1.19013 0.00000 0.00000 0.00000 0.00000 1.19014 D6 -0.92794 0.00000 0.00000 0.00000 0.00000 -0.92794 D7 -3.03143 -0.00000 0.00000 -0.00000 -0.00000 -3.03143 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04810 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58757 0.00000 0.00000 0.00000 0.00000 -1.58757 D15 2.55545 0.00000 0.00000 0.00000 0.00000 2.55545 D16 0.50319 0.00000 0.00000 0.00000 0.00000 0.50319 D17 1.42473 0.00000 0.00000 0.00000 0.00000 1.42473 D18 -0.71543 0.00000 0.00000 0.00000 0.00000 -0.71543 D19 -2.76770 0.00000 0.00000 0.00000 0.00000 -2.76770 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13234 0.00000 0.00000 0.00000 0.00000 3.13234 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33697 0.00001 0.00000 0.00001 0.00001 2.33697 D64 -0.80229 0.00001 0.00000 0.00001 0.00001 -0.80228 D65 -1.81450 0.00000 0.00000 0.00000 0.00000 -1.81449 D66 1.32943 0.00000 0.00000 0.00000 0.00000 1.32944 D67 0.27441 0.00001 0.00000 0.00000 0.00000 0.27441 D68 -2.86485 0.00001 0.00000 0.00001 0.00001 -2.86484 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84747 -0.00000 0.00000 -0.00000 -0.00000 2.84747 D74 -0.29359 -0.00000 0.00000 -0.00000 -0.00000 -0.29359 D75 -0.30888 0.00000 0.00000 0.00000 0.00000 -0.30888 D76 2.83325 0.00000 0.00000 0.00000 0.00000 2.83326 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00643 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.966047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998441 7.961840 6.676288 2 9 0 -2.063536 10.764696 2.812407 3 9 0 2.428391 9.543383 0.019351 4 8 0 1.047049 8.399367 4.456155 5 7 0 1.088857 11.116311 5.117336 6 7 0 2.051633 10.814695 6.012353 7 7 0 2.795513 12.356356 4.528752 8 7 0 -0.522829 7.365242 6.468839 9 7 0 3.816841 4.332465 11.958925 10 6 0 3.048732 11.586380 5.618193 11 6 0 1.553570 12.025835 4.237445 12 6 0 -0.156246 10.396555 5.118981 13 6 0 -0.093867 9.162032 4.175708 14 6 0 -1.386271 8.299283 4.349974 15 6 0 -1.354400 7.073193 3.430587 16 6 0 -1.511926 7.858346 5.779725 17 6 0 -2.203473 7.295456 8.043968 18 6 0 -0.885575 7.047406 7.757160 19 6 0 3.018934 4.800478 11.244556 20 6 0 0.115738 6.480891 8.667249 21 6 0 -0.086738 6.464432 10.054422 22 6 0 0.860008 5.912470 10.902549 23 6 0 2.039342 5.370582 10.372133 24 6 0 2.256967 5.392847 8.988134 25 6 0 1.301659 5.943869 8.147615 26 6 0 0.035693 9.647541 2.741054 27 6 0 1.180396 9.352519 2.001421 28 6 0 1.317574 9.841380 0.709654 29 6 0 0.344506 10.630211 0.110845 30 6 0 -0.802636 10.932185 0.838759 31 6 0 -0.936592 10.440181 2.127771 32 1 0 3.994095 11.598501 6.142571 33 1 0 0.957702 12.408733 3.420859 34 1 0 0.910627 8.008249 5.338644 35 1 0 -2.250766 8.921252 4.100229 36 1 0 -2.741875 7.099797 8.960465 37 1 0 -0.983215 6.907186 10.478154 38 1 0 0.702183 5.904750 11.976294 39 1 0 3.173213 4.975794 8.582544 40 1 0 1.462154 5.958655 7.074878 41 1 0 1.963096 8.752472 2.448851 42 1 0 0.489006 10.996911 -0.899677 43 1 0 -1.595713 11.544075 0.421688 44 1 0 -0.966248 11.065659 4.823149 45 1 0 -0.324718 10.071734 6.147494 46 1 0 -0.461210 6.479593 3.636382 47 1 0 -2.237847 6.448177 3.586551 48 1 0 -1.328719 7.383049 2.382572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864116 0.000000 3 F 8.733075 5.428644 0.000000 4 O 4.635344 4.239391 4.785615 0.000000 5 N 5.393239 3.920958 5.500718 2.796551 0.000000 6 N 5.838051 5.213135 6.137936 3.043806 1.348691 7 N 7.582452 5.393476 5.327504 4.326680 2.190163 8 N 2.554920 5.224899 7.419562 2.754057 4.300536 9 N 9.355569 12.633734 13.100950 8.972346 10.013482 10 C 7.129177 5.889218 5.992136 3.938797 2.076760 11 C 6.571516 4.087134 4.971940 3.668197 1.348109 12 C 4.053531 3.015555 5.780526 2.424050 1.438170 13 C 4.016206 2.882138 4.876733 1.400714 2.470771 14 C 2.850386 2.983465 5.903704 2.437691 3.827630 15 C 3.745282 3.809490 5.661085 2.928734 5.016117 16 C 1.739041 4.190002 7.179649 2.931364 4.221039 17 C 1.716563 6.278889 9.534245 4.965574 5.831256 18 C 2.543359 6.297335 8.779861 4.057027 5.236702 19 C 8.189755 11.511062 12.200374 7.932384 9.008761 20 C 3.981865 7.574919 9.461150 4.720297 5.919119 21 C 4.704470 8.651404 10.793909 6.030758 6.884536 22 C 6.078555 9.876316 11.579610 6.911993 7.784666 23 C 6.764107 10.152809 11.168874 6.719895 7.844089 24 C 6.289966 9.255437 9.884099 5.571525 7.007539 25 C 4.972712 7.939103 8.960731 4.440852 5.998502 26 C 5.247249 2.379052 3.625400 2.349969 2.985491 27 C 6.422698 3.629743 2.350005 2.636665 3.581657 28 C 7.600090 4.087296 1.341356 4.023537 4.594063 29 C 7.835850 3.621490 2.352051 4.934770 5.084811 30 C 6.908057 2.348022 3.611057 4.787698 4.681652 31 C 5.575160 1.357954 4.070969 3.677108 3.673839 32 H 7.899728 6.962766 6.645958 4.665140 3.118336 33 H 6.784080 3.492986 4.684380 4.141840 2.136724 34 H 4.131858 4.777607 5.740656 0.974870 3.121025 35 H 2.848784 2.256508 6.239801 3.357772 4.123818 36 H 2.454874 7.189593 10.613496 6.027739 6.751040 37 H 4.430307 8.649345 11.312611 6.527868 7.123805 38 H 6.783531 10.735227 12.616970 7.930607 8.622946 39 H 7.116150 9.707184 9.733751 5.767886 7.352426 40 H 4.905969 7.327836 7.972725 3.603761 5.529262 41 H 6.566062 4.516081 2.597020 2.234523 3.670537 42 H 8.875201 4.510982 2.592020 5.978594 6.048017 43 H 7.343030 2.557700 4.511990 5.757631 5.425773 44 H 4.147002 2.310347 6.075967 3.361126 2.076673 45 H 3.446748 3.824460 6.738910 2.745758 2.037293 46 H 4.227957 4.648493 5.551533 2.575345 5.108334 47 H 3.523656 4.388852 6.639201 3.918405 5.933105 48 H 4.643163 3.487155 4.936368 3.313144 5.221192 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328390 6.299726 0.000000 9 N 8.972011 10.983324 7.627025 0.000000 10 C 1.321009 1.357890 5.594430 9.665100 0.000000 11 C 2.205725 1.317773 5.568813 11.132457 2.082089 12 C 2.418199 3.591945 3.338466 9.967118 3.454965 13 C 3.272268 4.321674 2.944641 9.959760 4.223051 14 C 4.572744 5.829160 2.471347 10.035146 5.664154 15 C 5.680266 6.807316 3.163507 10.343397 6.673983 16 C 4.636062 6.352248 1.302438 8.888763 5.892702 17 C 5.883743 7.934690 2.304445 7.768551 7.202921 18 C 5.085667 7.222048 1.375636 6.865744 6.376224 19 C 8.030095 10.111539 6.475305 1.168766 8.815061 20 C 5.438568 7.670035 2.454150 5.398984 6.630627 21 C 6.311557 8.576431 3.722639 4.838423 7.466301 22 C 7.026080 9.267962 4.866269 3.514997 8.056561 23 C 6.974683 9.138815 5.077311 2.599057 7.890181 24 C 6.188204 8.286529 4.238449 3.518979 7.095297 25 C 5.370917 7.513172 2.857856 4.842402 6.425587 26 C 4.015926 4.260299 4.406497 11.292310 4.595153 27 C 4.357131 4.244884 5.177651 11.458782 4.643475 28 C 5.441029 4.805717 6.533495 12.772650 5.489598 29 C 6.146228 5.338999 7.199749 13.859860 6.209507 30 C 5.909884 5.347054 6.670770 13.731495 6.172844 31 C 4.915254 4.833739 5.335853 12.512031 5.420297 32 H 2.098681 2.148337 6.199155 9.308957 1.081124 33 H 3.233185 2.146560 6.076097 12.095427 3.142761 34 H 3.103534 4.807781 1.935354 8.110831 4.177639 35 H 5.074641 6.119518 3.319224 10.937638 6.123055 36 H 6.743112 8.828032 3.347063 7.724354 8.051791 37 H 6.665007 8.908851 4.061573 5.644679 7.859432 38 H 7.842013 10.073287 5.828014 3.489051 8.843792 39 H 6.477391 8.429032 4.882411 3.496867 7.245876 40 H 5.005754 7.013642 2.507175 5.660650 6.025815 41 H 4.118149 4.243452 4.925904 10.649617 4.387980 42 H 7.088805 6.052760 8.276947 14.860450 7.027254 43 H 6.714959 6.067177 7.428443 14.642777 6.969672 44 H 3.253429 3.987908 4.074064 10.914813 4.125932 45 H 2.493451 4.192333 2.732693 9.157754 3.735569 46 H 5.545514 6.777824 2.968330 9.600864 6.505884 47 H 6.584120 7.818505 3.477050 10.546664 7.647000 48 H 6.031441 6.808021 4.165016 11.291120 6.877449 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304426 1.554896 0.000000 14 C 4.747896 2.550075 1.563653 0.000000 15 C 5.799653 3.915480 2.550960 1.532835 0.000000 16 C 5.398505 2.952449 2.506663 1.501467 2.481879 17 C 7.140132 4.729006 4.785183 3.914215 4.696127 18 C 6.566778 4.325356 4.233821 3.664261 4.351976 19 C 10.171169 8.883722 8.870248 8.898468 9.238473 20 C 7.241335 5.291182 5.235112 4.919497 5.471266 21 C 8.213223 6.310705 6.468105 6.131574 6.771466 22 C 9.070715 7.388467 7.531263 7.326588 7.879156 23 C 9.064368 7.594512 7.571087 7.521869 7.912106 24 C 8.189038 6.769862 6.549246 6.575187 6.837533 25 C 7.234859 5.578935 5.299067 5.214884 5.529952 26 C 3.193653 2.500480 1.520111 2.535430 3.005842 27 C 3.505093 3.549057 2.527362 3.634939 3.696354 28 C 4.156061 4.682150 3.803578 4.789652 4.712301 29 C 4.520888 5.038529 4.344057 5.137998 5.153576 30 C 4.277715 4.361768 3.843309 4.427350 4.681221 31 C 3.628488 3.091631 2.556931 3.118307 3.634351 32 H 3.125424 4.440466 5.149404 6.560989 7.512634 33 H 1.080963 2.858909 3.495234 4.821311 5.814972 34 H 4.215094 2.624972 1.921626 2.517520 3.105698 35 H 4.912254 2.757062 2.171608 1.093878 2.160373 36 H 8.063722 5.684284 5.844541 4.953086 5.701346 37 H 8.460632 6.448280 6.752488 6.297220 7.059287 38 H 9.903652 8.242326 8.490743 8.261730 8.867011 39 H 8.438377 7.243357 6.900624 7.053306 7.172240 40 H 6.698511 5.112701 4.592169 4.584448 4.738779 41 H 3.752557 3.784734 2.716776 3.877874 3.845720 42 H 5.346213 6.082847 5.428264 6.192955 6.127389 43 H 4.970923 5.045140 4.692797 5.099409 5.394488 44 H 2.759434 1.091476 2.191809 2.837807 4.246136 45 H 3.315835 1.091664 2.183756 2.738532 4.175294 46 H 5.931391 4.199248 2.760668 2.162457 1.092017 47 H 6.775601 4.719225 3.508384 2.175911 1.093365 48 H 5.770927 4.236017 2.811578 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227149 1.371366 0.000000 19 C 7.729401 6.613790 5.696999 0.000000 20 C 3.589495 2.535890 1.466911 4.230230 0.000000 21 C 4.716694 3.035308 2.501082 3.718919 1.401969 22 C 5.971251 4.412375 3.772083 2.452439 2.423553 23 C 6.315908 5.208356 4.266727 1.430294 2.799940 24 C 5.529659 4.940334 3.758780 2.454167 2.423152 25 C 4.145888 3.758122 2.480773 3.721213 1.401720 26 C 3.850956 6.218285 5.724575 10.232463 6.719663 27 C 4.874088 7.224573 6.535313 10.465985 7.335735 28 C 6.135480 8.524768 7.894777 11.802096 8.721273 29 C 6.577672 8.974811 8.533213 12.849042 9.512163 30 C 5.862143 8.191653 7.934901 12.668182 9.052220 31 C 4.509285 6.818774 6.572941 11.426644 7.716745 32 H 6.666085 7.780832 6.865168 8.555367 6.899680 33 H 5.689406 7.583651 7.137577 11.106055 7.960705 34 H 2.466939 4.186224 3.162085 7.043759 3.747570 35 H 2.120462 4.265973 4.329918 9.787335 5.693275 36 H 3.493606 1.080799 2.212813 6.609906 2.938533 37 H 4.822809 2.750463 2.726354 4.587242 2.160742 38 H 6.864130 5.083314 4.650562 2.668744 3.409638 39 H 6.173770 5.880447 4.631047 2.672236 3.408906 40 H 3.759176 4.020324 2.676326 4.599038 2.149701 41 H 4.895913 7.126607 6.261016 9.700385 6.873230 42 H 7.646485 10.046840 9.613995 13.866460 10.585832 43 H 6.503859 8.747531 8.633278 13.561178 9.826199 44 H 3.391115 5.110658 4.976071 9.816753 6.080123 45 H 2.538465 3.851501 3.471621 8.058920 4.408778 46 H 2.756606 4.809150 4.181304 8.533178 5.063841 47 H 2.706574 4.537359 4.425121 9.433647 5.599457 48 H 3.435130 5.729247 5.403261 10.203260 6.511337 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788946 2.426209 1.401182 0.000000 25 C 2.415480 2.790288 2.412741 1.386619 0.000000 26 C 7.977000 9.013338 8.974428 7.877975 6.674635 27 C 8.648555 9.548124 9.309266 8.102603 7.029175 28 C 10.034967 10.933472 10.671105 9.444847 8.397267 29 C 10.789551 11.789135 11.654622 10.483022 9.352412 30 C 10.266536 11.368456 11.397082 10.317836 9.095643 31 C 8.908458 10.036168 10.125538 9.096097 7.839968 32 H 7.636389 8.050518 7.777997 7.044500 6.576038 33 H 8.968262 9.908918 9.951167 9.050154 8.015921 34 H 5.061291 5.945745 5.793729 4.687401 3.507832 35 H 6.794954 8.062335 8.387435 7.527344 6.153524 36 H 2.941120 4.260869 5.276649 5.282317 4.283347 37 H 1.085933 2.137064 3.392380 3.874553 3.402946 38 H 2.151564 1.085309 2.155611 3.407125 3.875524 39 H 3.874242 3.407448 2.155030 1.085331 2.151523 40 H 3.395963 3.875020 3.398657 2.147654 1.084778 41 H 8.202540 8.985957 8.615184 7.357694 6.387618 42 H 11.868746 12.856194 12.693023 11.502175 10.394572 43 H 10.994060 12.148827 12.261200 11.227856 9.972313 44 H 7.022182 8.176165 8.500512 7.740608 6.513693 45 H 5.322909 6.427566 6.748125 6.051968 4.866709 46 H 6.428973 7.407052 7.270007 6.100061 4.872979 47 H 6.816222 7.962884 8.093187 7.105925 5.795319 48 H 7.825833 8.918696 8.900952 7.775056 6.498141 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571850 5.487300 6.306173 7.116095 7.182132 33 H 2.989384 3.377105 3.751192 3.807275 3.456331 34 H 3.193785 3.607894 4.995350 5.875803 5.633262 35 H 2.757308 4.045226 5.007562 5.056793 4.096110 36 H 7.272342 8.299835 9.595378 10.015256 9.187489 37 H 8.271061 9.083825 10.455942 11.095263 10.447543 38 H 9.987109 10.564747 11.950436 12.776807 12.311956 39 H 8.111243 8.150965 9.439265 10.570890 10.547614 40 H 5.867257 6.110456 7.457381 8.459925 8.291830 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711100 3.937649 4.861640 4.910550 3.989981 45 H 3.451618 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690754 4.799106 5.505108 5.269614 47 H 4.014944 4.757334 5.694856 6.019841 5.451286 48 H 2.667968 3.212435 3.980566 4.301684 3.905955 31 32 33 34 35 31 C 0.000000 32 H 6.463125 0.000000 33 H 3.022519 4.157387 0.000000 34 H 4.431277 4.800415 4.800456 0.000000 35 H 2.815100 7.094865 4.787310 3.515914 0.000000 36 H 7.816836 8.576255 8.518152 5.223375 5.213519 37 H 9.067146 8.098107 9.156396 5.586908 6.807428 38 H 10.965816 8.791348 10.750002 6.966100 8.935971 39 H 9.402878 7.105460 9.316655 4.983770 8.067052 40 H 7.093090 6.252022 7.430332 2.742175 5.604578 41 H 3.370407 5.086099 3.914570 3.164248 4.529036 42 H 3.392303 7.889284 4.569458 6.930117 6.067435 43 H 2.136292 7.998588 4.032690 6.554409 4.565081 44 H 2.767158 5.160406 2.733469 3.624383 2.602130 45 H 4.082685 4.580740 3.813227 2.537378 3.037197 46 H 4.264757 7.234219 6.100365 2.667661 3.062574 47 H 4.444930 8.479161 6.765147 3.926390 2.525892 48 H 3.092692 7.761441 5.618119 3.760838 2.483260 36 37 38 39 40 36 H 0.000000 37 H 2.330958 0.000000 38 H 4.731268 2.467765 0.000000 39 H 6.296228 4.959789 4.299592 0.000000 40 H 4.746737 4.296724 4.960276 2.483303 0.000000 41 H 8.201781 8.749602 10.023552 7.304100 5.427383 42 H 11.083704 12.179833 13.847966 11.548651 9.482856 43 H 9.694123 11.090916 13.061058 11.510193 9.209366 44 H 5.999858 7.019421 8.976977 8.267687 6.086782 45 H 4.752669 5.403943 7.238314 6.643313 4.579343 46 H 5.825113 6.874967 8.440263 6.319411 3.974161 47 H 5.436690 7.019899 8.906563 7.510488 5.108626 48 H 6.733938 8.116913 9.917128 8.031309 5.642305 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423707 5.905356 4.471909 0.000000 45 H 4.544723 7.154070 6.047154 1.775763 0.000000 46 H 3.528947 6.471855 6.104944 4.763977 4.384950 47 H 4.924638 6.946434 6.032982 4.946441 4.832045 48 H 3.565916 5.209345 4.607656 4.432766 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342935 0.0740213 0.0660836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0463407855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9919748990 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001289 -0.000009388 0.000004742 2 9 -0.000000677 -0.000001004 0.000000620 3 9 -0.000000613 0.000001485 0.000001877 4 8 -0.000002430 -0.000005468 0.000001614 5 7 -0.000002617 0.000000278 0.000000791 6 7 -0.000000018 -0.000001610 0.000000658 7 7 -0.000002854 -0.000000053 0.000000848 8 7 0.000002085 -0.000001293 -0.000000561 9 7 -0.009857930 0.005781271 -0.008823557 10 6 -0.000000405 0.000000714 0.000001424 11 6 -0.000000463 0.000002452 0.000000218 12 6 0.000000596 0.000000005 0.000000242 13 6 0.000002837 -0.000000331 -0.000000650 14 6 -0.000000229 -0.000002164 -0.000002669 15 6 -0.000002877 -0.000001387 -0.000000399 16 6 0.000008031 -0.000001093 0.000000057 17 6 -0.000007052 0.000004555 0.000001678 18 6 0.000011211 -0.000005018 0.000000750 19 6 0.009591474 -0.005625101 0.008587426 20 6 -0.000025787 0.000014346 -0.000023391 21 6 0.000019357 -0.000019404 0.000041565 22 6 -0.000128693 0.000059590 0.000057355 23 6 0.000314365 -0.000184353 0.000283016 24 6 0.000024345 0.000002694 -0.000151472 25 6 0.000042586 -0.000016620 0.000015034 26 6 0.000000418 0.000000841 -0.000000345 27 6 0.000000834 -0.000000036 0.000000572 28 6 0.000002733 0.000000319 -0.000000674 29 6 0.000000276 0.000000518 0.000000324 30 6 0.000000649 -0.000000114 -0.000000180 31 6 0.000000751 -0.000000342 -0.000000638 32 1 -0.000001264 0.000001182 0.000001259 33 1 -0.000000784 0.000000649 0.000000542 34 1 0.000003593 0.000005506 -0.000001986 35 1 0.000001965 0.000002947 0.000001311 36 1 -0.000001421 -0.000000289 0.000000097 37 1 0.000002460 -0.000003754 0.000003496 38 1 0.000001917 -0.000001328 -0.000005216 39 1 -0.000003586 0.000002149 0.000004365 40 1 0.000004434 -0.000002215 0.000001947 41 1 0.000000995 0.000000964 0.000000125 42 1 0.000000869 0.000000567 0.000000316 43 1 0.000000385 -0.000000219 -0.000000223 44 1 -0.000000610 -0.000000720 -0.000001380 45 1 -0.000001058 0.000001303 0.000000614 46 1 0.000001080 -0.000000210 -0.000000433 47 1 0.000000980 -0.000000867 -0.000001487 48 1 0.000001432 0.000000047 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857930 RMS 0.001679339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437919 RMS 0.000895800 Search for a local minimum. Step number 243 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313810 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95488 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86055 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91488 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14028 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10446 -0.00000 0.00000 -0.00000 -0.00000 -3.10446 D5 1.19014 -0.00000 0.00000 -0.00001 -0.00001 1.19013 D6 -0.92794 -0.00000 0.00000 -0.00001 -0.00001 -0.92795 D7 -3.03143 -0.00000 0.00000 -0.00001 -0.00001 -3.03144 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04810 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58757 0.00000 0.00000 0.00000 0.00000 -1.58756 D15 2.55545 0.00000 0.00000 0.00000 0.00000 2.55546 D16 0.50319 0.00000 0.00000 0.00001 0.00001 0.50319 D17 1.42473 0.00000 0.00000 0.00000 0.00000 1.42474 D18 -0.71543 0.00000 0.00000 0.00000 0.00000 -0.71543 D19 -2.76770 0.00000 0.00000 0.00000 0.00000 -2.76769 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13234 0.00000 0.00000 0.00000 0.00000 3.13234 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02027 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14093 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09740 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33697 0.00000 0.00000 0.00002 0.00002 2.33699 D64 -0.80228 0.00000 0.00000 0.00001 0.00001 -0.80227 D65 -1.81449 0.00001 0.00000 0.00002 0.00002 -1.81447 D66 1.32944 0.00000 0.00000 0.00001 0.00001 1.32945 D67 0.27441 0.00000 0.00000 0.00002 0.00002 0.27443 D68 -2.86484 0.00000 0.00000 0.00001 0.00001 -2.86483 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84747 0.00001 0.00000 0.00002 0.00002 2.84749 D74 -0.29359 0.00001 0.00000 0.00002 0.00002 -0.29357 D75 -0.30888 0.00001 0.00000 0.00002 0.00002 -0.30886 D76 2.83326 0.00001 0.00000 0.00002 0.00002 2.83327 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033038 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997895 7.961364 6.676898 2 9 0 -2.063460 10.764311 2.813008 3 9 0 2.428284 9.543320 0.019520 4 8 0 1.047427 8.399185 4.456449 5 7 0 1.089115 11.116123 5.117644 6 7 0 2.051986 10.814553 6.012578 7 7 0 2.795645 12.356273 4.528928 8 7 0 -0.522250 7.364941 6.469274 9 7 0 3.799358 4.343288 11.942420 10 6 0 3.049006 11.586300 5.618340 11 6 0 1.553699 12.025684 4.237722 12 6 0 -0.155940 10.396292 5.119393 13 6 0 -0.093565 9.161778 4.176106 14 6 0 -1.385903 8.298947 4.350477 15 6 0 -1.354036 7.072864 3.431079 16 6 0 -1.511422 7.857983 5.780233 17 6 0 -2.202811 7.295027 8.044515 18 6 0 -0.884908 7.047072 7.757609 19 6 0 3.019449 4.800668 11.244271 20 6 0 0.116478 6.480626 8.667610 21 6 0 -0.085982 6.464142 10.054859 22 6 0 0.860749 5.912285 10.902947 23 6 0 2.040252 5.370433 10.372350 24 6 0 2.257856 5.392740 8.988143 25 6 0 1.302453 5.943698 8.147813 26 6 0 0.035836 9.647301 2.741444 27 6 0 1.180491 9.352359 2.001703 28 6 0 1.317515 9.841238 0.709928 29 6 0 0.344337 10.630009 0.111215 30 6 0 -0.802756 10.931901 0.839238 31 6 0 -0.936558 10.439880 2.128259 32 1 0 3.994412 11.598472 6.142637 33 1 0 0.957739 12.408557 3.421191 34 1 0 0.911117 8.008062 5.338944 35 1 0 -2.250456 8.920867 4.100810 36 1 0 -2.741144 7.099324 8.961046 37 1 0 -0.982479 6.906821 10.478615 38 1 0 0.702970 5.904533 11.976689 39 1 0 3.174098 4.975776 8.582478 40 1 0 1.462849 5.958542 7.075064 41 1 0 1.963273 8.752361 2.449055 42 1 0 0.488719 10.996725 -0.899318 43 1 0 -1.595913 11.543742 0.422245 44 1 0 -0.966010 11.065346 4.823635 45 1 0 -0.324301 10.071457 6.147919 46 1 0 -0.460793 6.479316 3.636796 47 1 0 -2.237432 6.447793 3.587109 48 1 0 -1.328458 7.382733 2.383067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864085 0.000000 3 F 8.733080 5.428642 0.000000 4 O 4.635376 4.239379 4.785618 0.000000 5 N 5.393277 3.920950 5.500723 2.796546 0.000000 6 N 5.838091 5.213125 6.137945 3.043794 1.348693 7 N 7.582486 5.393479 5.327515 4.326669 2.190160 8 N 2.554926 5.224876 7.419590 2.754090 4.300555 9 N 9.328389 12.607471 13.079591 8.947804 9.989708 10 C 7.129215 5.889215 5.992149 3.938783 2.076760 11 C 6.571551 4.087139 4.971947 3.668194 1.348110 12 C 4.053567 3.015540 5.780525 2.424051 1.438166 13 C 4.016228 2.882123 4.876731 1.400715 2.470768 14 C 2.850388 2.983441 5.903700 2.437698 3.827630 15 C 3.745269 3.809472 5.661080 2.928742 5.016118 16 C 1.739051 4.189978 7.179655 2.931383 4.221053 17 C 1.716549 6.278855 9.534276 4.965626 5.831306 18 C 2.543341 6.297296 8.779892 4.057066 5.236732 19 C 8.188976 11.510308 12.199887 7.931754 9.008147 20 C 3.981813 7.574856 9.461183 4.720319 5.919131 21 C 4.704417 8.651375 10.794022 6.030855 6.884612 22 C 6.078434 9.876248 11.579748 6.912081 7.784717 23 C 6.764039 10.152735 11.168913 6.719890 7.844077 24 C 6.289882 9.255261 9.883955 5.571365 7.007413 25 C 4.972681 7.939006 8.960687 4.440790 5.998451 26 C 5.247257 2.379049 3.625395 2.349968 2.985492 27 C 6.422711 3.629744 2.350001 2.636669 3.581662 28 C 7.600094 4.087298 1.341352 4.023541 4.594069 29 C 7.835839 3.621492 2.352049 4.934771 5.084814 30 C 6.908038 2.348026 3.611055 4.787696 4.681653 31 C 5.575147 1.357956 4.070965 3.677104 3.673837 32 H 7.899769 6.962763 6.645973 4.665125 3.118336 33 H 6.784113 3.493003 4.684383 4.141843 2.136726 34 H 4.131909 4.777590 5.740652 0.974862 3.121010 35 H 2.848779 2.256477 6.239790 3.357776 4.123814 36 H 2.454866 7.189560 10.613529 6.027795 6.751097 37 H 4.430239 8.649294 11.312697 6.527952 7.123885 38 H 6.783417 10.735158 12.617105 7.930697 8.623008 39 H 7.116072 9.707005 9.733599 5.767719 7.352285 40 H 4.905922 7.327714 7.972665 3.603673 5.529179 41 H 6.566089 4.516081 2.597016 2.234533 3.670544 42 H 8.875186 4.510986 2.592019 5.978595 6.048021 43 H 7.343000 2.557705 4.511988 5.757628 5.425772 44 H 4.147028 2.310333 6.075962 3.361126 2.076671 45 H 3.446798 3.824442 6.738912 2.745761 2.037288 46 H 4.227951 4.648479 5.551538 2.575355 5.108338 47 H 3.523634 4.388830 6.639193 3.918416 5.933108 48 H 4.643148 3.487141 4.936355 3.313143 5.221186 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328404 6.299743 0.000000 9 N 8.949502 10.962445 7.600132 0.000000 10 C 1.321009 1.357891 5.594446 9.644596 0.000000 11 C 2.205730 1.317771 5.568834 11.109660 2.082092 12 C 2.418193 3.591939 3.338480 9.941676 3.454959 13 C 3.272260 4.321668 2.944658 9.934200 4.223044 14 C 4.572739 5.829158 2.471348 10.008584 5.664149 15 C 5.680260 6.807314 3.163511 10.317508 6.673979 16 C 4.636072 6.352259 1.302432 8.861716 5.892712 17 C 5.883802 7.934741 2.304465 7.741606 7.202981 18 C 5.085705 7.222081 1.375634 6.838525 6.376264 19 C 8.029533 10.111037 6.474544 1.142307 8.814577 20 C 5.438594 7.670061 2.454112 5.371797 6.630661 21 C 6.311658 8.576531 3.722659 4.812148 7.466415 22 C 7.026165 9.268059 4.866247 3.489653 8.056673 23 C 6.974681 9.138826 5.077251 2.571886 7.890196 24 C 6.188087 8.286411 4.238310 3.493612 7.095187 25 C 5.370870 7.513125 2.857790 4.816108 6.425545 26 C 4.015925 4.260302 4.406512 11.267414 4.595154 27 C 4.357136 4.244890 5.177677 11.435344 4.643480 28 C 5.441038 4.805729 6.533518 12.749740 5.489610 29 C 6.146235 5.339016 7.199761 13.836091 6.209521 30 C 5.909887 5.347068 6.670771 13.706564 6.172854 31 C 4.915253 4.833747 5.335851 12.486596 5.420301 32 H 2.098681 2.148339 6.199171 9.290491 1.081124 33 H 3.233189 2.146558 6.076120 12.072062 3.142764 34 H 3.103507 4.807755 1.935405 8.085691 4.177610 35 H 5.074634 6.119512 3.319220 10.910789 6.123049 36 H 6.743181 8.828092 3.347084 7.698213 8.051862 37 H 6.665121 8.908957 4.061589 5.619643 7.859559 38 H 7.842114 10.073399 5.827999 3.467892 8.843922 39 H 6.477255 8.428892 4.882288 3.475658 7.245743 40 H 5.005677 7.013566 2.507102 5.635555 6.025745 41 H 4.118155 4.243453 4.925944 10.627093 4.387983 42 H 7.088815 6.052779 8.276959 14.837074 7.027271 43 H 6.714961 6.067193 7.428437 14.617452 6.969683 44 H 3.253427 3.987906 4.074070 10.889072 4.125930 45 H 2.493441 4.192324 2.732706 9.131961 3.735559 46 H 5.545510 6.777825 2.968340 9.575744 6.505881 47 H 6.584117 7.818505 3.477051 10.520599 7.646998 48 H 6.031430 6.808014 4.165018 11.265609 6.877439 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304426 1.554897 0.000000 14 C 4.747899 2.550078 1.563656 0.000000 15 C 5.799657 3.915483 2.550963 1.532836 0.000000 16 C 5.398521 2.952465 2.506675 1.501468 2.481875 17 C 7.140179 4.729045 4.785213 3.914219 4.696123 18 C 6.566809 4.325373 4.233836 3.664251 4.351965 19 C 10.170595 8.883031 8.869560 8.897723 9.237759 20 C 7.241352 5.291171 5.235102 4.919458 5.471234 21 C 8.213306 6.310747 6.468156 6.131581 6.771482 22 C 9.070780 7.388469 7.531289 7.326559 7.879151 23 C 9.064367 7.594476 7.571057 7.521814 7.912060 24 C 8.188912 6.769725 6.549086 6.575026 6.837363 25 C 7.234810 5.578873 5.298996 5.214806 5.529875 26 C 3.193659 2.500481 1.520110 2.535428 3.005839 27 C 3.505101 3.549061 2.527364 3.634941 3.696355 28 C 4.156070 4.682151 3.803578 4.789649 4.712297 29 C 4.520899 5.038526 4.344053 5.137989 5.153567 30 C 4.277725 4.361762 3.843302 4.427336 4.681209 31 C 3.628497 3.091625 2.556923 3.118294 3.634340 32 H 3.125426 4.440460 5.149396 6.560983 7.512627 33 H 1.080964 2.858912 3.495241 4.821320 5.814982 34 H 4.215079 2.624968 1.921624 2.517535 3.105714 35 H 4.912253 2.757062 2.171609 1.093879 2.160376 36 H 8.063777 5.684328 5.844574 4.953092 5.701342 37 H 8.460716 6.448321 6.752527 6.297209 7.059277 38 H 9.903728 8.242338 8.490771 8.261701 8.867001 39 H 8.438234 7.243211 6.900460 7.053149 7.172077 40 H 6.698431 5.112607 4.592069 4.584349 4.738689 41 H 3.752562 3.784743 2.716784 3.877883 3.845728 42 H 5.346224 6.082843 5.428261 6.192945 6.127379 43 H 4.970934 5.045132 4.692789 5.099392 5.394472 44 H 2.759434 1.091476 2.191809 2.837808 4.246138 45 H 3.315832 1.091664 2.183759 2.738538 4.175300 46 H 5.931399 4.199254 2.760673 2.162458 1.092017 47 H 6.775606 4.719232 3.508390 2.175914 1.093366 48 H 5.770925 4.236015 2.811575 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227131 1.371374 0.000000 19 C 7.728627 6.613037 5.696239 0.000000 20 C 3.589445 2.535862 1.466879 4.229502 0.000000 21 C 4.716684 3.035263 2.501090 3.718272 1.402043 22 C 5.971192 4.412257 3.772030 2.451975 2.423569 23 C 6.315839 5.208307 4.266679 1.429582 2.799924 24 C 5.529518 4.940313 3.758723 2.453708 2.423168 25 C 4.145818 3.758143 2.480773 3.720571 1.401791 26 C 3.850962 6.218304 5.724585 10.231807 6.719656 27 C 4.874099 7.224606 6.535340 10.465405 7.335754 28 C 6.135485 8.524791 7.894798 11.801539 8.721290 29 C 6.577669 8.974816 8.533219 12.848438 9.512160 30 C 5.862133 8.191643 7.934891 12.667516 9.052195 31 C 4.509276 6.818767 6.572929 11.425951 7.716714 32 H 6.666093 7.780897 6.865213 8.554962 6.899726 33 H 5.689424 7.583692 7.137604 11.105458 7.960715 34 H 2.466972 4.186297 3.162143 7.043105 3.747603 35 H 2.120461 4.265963 4.329897 9.786571 5.693225 36 H 3.493616 1.080801 2.212827 6.609188 2.938519 37 H 4.822788 2.750410 2.726365 4.586669 2.160808 38 H 6.864078 5.083210 4.650525 2.668525 3.409672 39 H 6.173637 5.880433 4.631005 2.672025 3.408939 40 H 3.759089 4.020335 2.676327 4.598474 2.149765 41 H 4.895933 7.126658 6.261061 9.699856 6.873271 42 H 7.646480 10.046843 9.614000 13.865874 10.585831 43 H 6.503844 8.747508 8.633257 13.560488 9.826161 44 H 3.391125 5.110680 4.976074 9.816040 6.080097 45 H 2.538487 3.851550 3.471640 8.058206 4.408763 46 H 2.756604 4.809158 4.181306 8.532503 5.063825 47 H 2.706570 4.537343 4.425102 9.432918 5.599416 48 H 3.435124 5.729240 5.403250 10.202563 6.511307 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789151 2.426584 1.401384 0.000000 25 C 2.415665 2.790494 2.412788 1.386545 0.000000 26 C 7.977054 9.013377 8.974408 7.877812 6.674565 27 C 8.648646 9.548219 9.309277 8.102447 7.029118 28 C 10.035055 10.933570 10.671122 9.444693 8.397212 29 C 10.789610 11.789194 11.654619 10.482862 9.352347 30 C 10.266563 11.368467 11.397053 10.317670 9.095566 31 C 8.908477 10.036164 10.125498 9.095928 7.839887 32 H 7.636521 8.050660 7.778026 7.044406 6.576005 33 H 8.968332 9.908967 9.951162 9.050025 8.015870 34 H 5.061398 5.945835 5.793721 4.687246 3.507775 35 H 6.794936 8.062273 8.387370 7.527190 6.153448 36 H 2.941049 4.260713 5.276608 5.282345 4.283397 37 H 1.085929 2.136972 3.392445 3.874755 3.403110 38 H 2.151519 1.085299 2.155804 3.407493 3.875720 39 H 3.874437 3.407816 2.155226 1.085321 2.151480 40 H 3.396129 3.875224 3.398729 2.147567 1.084775 41 H 8.202661 8.986094 8.615216 7.357547 6.387574 42 H 11.868807 12.856259 12.693026 11.502016 10.394509 43 H 10.994066 12.148811 12.261158 11.227687 9.972231 44 H 7.022197 8.176132 8.500464 7.740472 6.513629 45 H 5.322941 6.427546 6.748077 6.051843 4.866651 46 H 6.429016 7.407088 7.269974 6.099886 4.872903 47 H 6.816216 7.962851 8.093132 7.105767 5.795249 48 H 7.825852 8.918700 8.900910 7.774880 6.498062 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571849 5.487305 6.306186 7.116110 7.182143 33 H 2.989397 3.377116 3.751202 3.807287 3.456347 34 H 3.193780 3.607890 4.995347 5.875797 5.633254 35 H 2.757302 4.045223 5.007553 5.056776 4.096088 36 H 7.272363 8.299870 9.595403 10.015261 9.187478 37 H 8.271096 9.083894 10.456005 11.095295 10.447543 38 H 9.987148 10.564841 11.950532 12.776862 12.311963 39 H 8.111074 8.150800 9.439103 10.570723 10.547443 40 H 5.867160 6.110377 7.457306 8.459838 8.291730 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711101 3.937651 4.861637 4.910543 3.989972 45 H 3.451620 4.469073 5.685096 6.099251 5.399202 46 H 3.329329 3.690761 4.799110 5.505108 5.269609 47 H 4.014941 4.757332 5.694848 6.019826 5.451267 48 H 2.667959 3.212427 3.980555 4.301669 3.905940 31 32 33 34 35 31 C 0.000000 32 H 6.463128 0.000000 33 H 3.022536 4.157389 0.000000 34 H 4.431268 4.800384 4.800449 0.000000 35 H 2.815082 7.094858 4.787314 3.515926 0.000000 36 H 7.816830 8.576333 8.518197 5.223451 5.213511 37 H 9.067142 8.098256 9.156461 5.587008 6.807390 38 H 10.965810 8.791513 10.750059 6.966191 8.935909 39 H 9.402705 7.105339 9.316510 4.983609 8.066901 40 H 7.092984 6.251964 7.430250 2.742089 5.604480 41 H 3.370408 5.086101 3.914577 3.164249 4.529040 42 H 3.392302 7.889303 4.569469 6.930111 6.067416 43 H 2.136292 7.998600 4.032706 6.554400 4.565055 44 H 2.767151 5.160405 2.733473 3.624381 2.602128 45 H 4.082678 4.580730 3.813228 2.537380 3.037201 46 H 4.264751 7.234214 6.100379 2.667678 3.062577 47 H 4.444916 8.479157 6.765157 3.926414 2.525897 48 H 3.092679 7.761429 5.618123 3.760843 2.483260 36 37 38 39 40 36 H 0.000000 37 H 2.330875 0.000000 38 H 4.731126 2.467700 0.000000 39 H 6.296258 4.959980 4.299968 0.000000 40 H 4.746775 4.296862 4.960470 2.483244 0.000000 41 H 8.201835 8.749704 10.023686 7.303942 5.427320 42 H 11.083705 12.179865 13.848027 11.548487 9.482773 43 H 9.694097 11.090893 13.061037 11.510021 9.209260 44 H 5.999884 7.019431 8.976952 8.267543 6.086686 45 H 4.752724 5.403984 7.238307 6.643180 4.579255 46 H 5.825122 6.874984 8.440292 6.319243 3.974077 47 H 5.436674 7.019863 8.906523 7.510340 5.108549 48 H 6.733930 8.116902 9.917125 8.031137 5.642211 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423713 5.905348 4.471898 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528960 6.471854 6.104936 4.763980 4.384957 47 H 4.924645 6.946417 6.032959 4.946444 4.832056 48 H 3.565913 5.209330 4.607640 4.432763 4.734099 46 47 48 46 H 0.000000 47 H 1.777613 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344400 0.0740755 0.0661363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9328177467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8784709162 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002507 0.000006428 -0.000028354 2 9 0.000002183 0.000000887 -0.000004342 3 9 0.000007255 -0.000000182 -0.000003851 4 8 0.000002172 0.000004902 -0.000012565 5 7 0.000004463 0.000002746 0.000001783 6 7 -0.000001177 0.000003190 -0.000004226 7 7 0.000005664 0.000004037 0.000001156 8 7 -0.000005746 0.000011494 0.000003816 9 7 0.035486663 -0.020805768 0.031762194 10 6 -0.000003282 0.000001190 -0.000000904 11 6 -0.000004203 -0.000003141 0.000004426 12 6 -0.000005666 -0.000003855 0.000002092 13 6 -0.000001791 -0.000009691 0.000001706 14 6 0.000001345 -0.000005700 -0.000000059 15 6 -0.000000988 0.000004252 -0.000003555 16 6 -0.000023843 0.000007354 -0.000000472 17 6 0.000028305 -0.000007804 -0.000005449 18 6 -0.000042132 0.000007943 -0.000007134 19 6 -0.034530203 0.020248807 -0.030907700 20 6 0.000093175 -0.000048881 0.000083861 21 6 -0.000078933 0.000052893 -0.000152694 22 6 0.000461081 -0.000213924 -0.000206607 23 6 -0.001132846 0.000663663 -0.001017780 24 6 -0.000087366 -0.000008646 0.000546416 25 6 -0.000144933 0.000076870 -0.000052267 26 6 0.000003631 0.000001306 0.000002864 27 6 -0.000000460 0.000001949 -0.000001005 28 6 -0.000005963 0.000002338 0.000004208 29 6 0.000002186 -0.000000078 -0.000000468 30 6 -0.000000406 0.000000357 0.000000144 31 6 -0.000001876 -0.000000134 0.000001179 32 1 -0.000001029 0.000001211 0.000001175 33 1 -0.000000940 -0.000000001 0.000000769 34 1 -0.000005496 -0.000005270 0.000014590 35 1 0.000002484 0.000001489 0.000001152 36 1 0.000003226 -0.000001686 -0.000003886 37 1 -0.000013647 0.000006781 -0.000014424 38 1 -0.000011190 0.000002325 0.000018190 39 1 0.000014692 -0.000004100 -0.000013660 40 1 -0.000014696 0.000006801 -0.000006582 41 1 -0.000000030 0.000000573 0.000001791 42 1 0.000000877 0.000000623 -0.000000000 43 1 0.000000202 -0.000000166 -0.000000374 44 1 0.000000111 -0.000000323 -0.000000961 45 1 -0.000002253 -0.000001699 -0.000001611 46 1 0.000000927 -0.000000345 0.000000778 47 1 0.000001256 0.000000575 0.000000434 48 1 0.000001701 -0.000001589 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486663 RMS 0.006045033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971460 RMS 0.003224566 Search for a local minimum. Step number 244 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86055 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91488 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14028 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D5 1.19013 0.00000 0.00000 0.00000 0.00000 1.19013 D6 -0.92795 0.00000 0.00000 0.00000 0.00000 -0.92795 D7 -3.03144 -0.00000 0.00000 -0.00000 -0.00000 -3.03144 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58756 0.00000 0.00000 0.00000 0.00000 -1.58756 D15 2.55546 0.00000 0.00000 0.00000 0.00000 2.55546 D16 0.50319 0.00000 0.00000 0.00000 0.00000 0.50319 D17 1.42474 0.00000 0.00000 0.00000 0.00000 1.42474 D18 -0.71543 0.00000 0.00000 0.00000 0.00000 -0.71543 D19 -2.76769 0.00000 0.00000 0.00000 0.00000 -2.76769 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13234 0.00000 0.00000 0.00000 0.00000 3.13234 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02027 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11876 D42 3.14093 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33699 0.00001 0.00000 0.00001 0.00001 2.33699 D64 -0.80227 0.00001 0.00000 0.00001 0.00001 -0.80227 D65 -1.81447 0.00000 0.00000 0.00000 0.00000 -1.81447 D66 1.32945 0.00000 0.00000 0.00000 0.00000 1.32945 D67 0.27443 0.00001 0.00000 0.00000 0.00000 0.27443 D68 -2.86483 0.00001 0.00000 0.00001 0.00001 -2.86483 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84749 -0.00000 0.00000 -0.00000 -0.00000 2.84749 D74 -0.29357 -0.00000 0.00000 -0.00000 -0.00000 -0.29357 D75 -0.30886 0.00000 0.00000 0.00000 0.00000 -0.30885 D76 2.83327 0.00000 0.00000 0.00000 0.00000 2.83328 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12854 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01019 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11083 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033056 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998451 7.961818 6.676281 2 9 0 -2.063532 10.764707 2.812414 3 9 0 2.428382 9.543375 0.019345 4 8 0 1.047045 8.399356 4.456149 5 7 0 1.088870 11.116300 5.117335 6 7 0 2.051649 10.814673 6.012346 7 7 0 2.795530 12.356337 4.528749 8 7 0 -0.522831 7.365249 6.468842 9 7 0 3.816850 4.332498 11.958932 10 6 0 3.048751 11.586354 5.618184 11 6 0 1.553584 12.025825 4.237447 12 6 0 -0.156237 10.396550 5.118983 13 6 0 -0.093868 9.162029 4.175707 14 6 0 -1.386276 8.299287 4.349975 15 6 0 -1.354416 7.073200 3.430584 16 6 0 -1.511931 7.858345 5.779725 17 6 0 -2.203483 7.295436 8.043962 18 6 0 -0.885580 7.047401 7.757159 19 6 0 3.018941 4.800504 11.244562 20 6 0 0.115736 6.480893 8.667250 21 6 0 -0.086757 6.464404 10.054420 22 6 0 0.859993 5.912450 10.902549 23 6 0 2.039345 5.370600 10.372138 24 6 0 2.256987 5.392895 8.988141 25 6 0 1.301675 5.943909 8.147621 26 6 0 0.035691 9.647541 2.741054 27 6 0 1.180391 9.352514 2.001417 28 6 0 1.317568 9.841377 0.709652 29 6 0 0.344503 10.630214 0.110846 30 6 0 -0.802635 10.932192 0.838764 31 6 0 -0.936590 10.440187 2.127775 32 1 0 3.994116 11.598467 6.142557 33 1 0 0.957713 12.408732 3.420866 34 1 0 0.910625 8.008245 5.338642 35 1 0 -2.250768 8.921262 4.100235 36 1 0 -2.741887 7.099768 8.960455 37 1 0 -0.983250 6.907128 10.478150 38 1 0 0.702154 5.904707 11.976291 39 1 0 3.173247 4.975871 8.582555 40 1 0 1.462183 5.958716 7.074886 41 1 0 1.963089 8.752461 2.448844 42 1 0 0.489003 10.996915 -0.899675 43 1 0 -1.595710 11.544088 0.421696 44 1 0 -0.966237 11.065660 4.823154 45 1 0 -0.324709 10.071729 6.147496 46 1 0 -0.461229 6.479594 3.636376 47 1 0 -2.237867 6.448190 3.586549 48 1 0 -1.328735 7.383059 2.382570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864127 0.000000 3 F 8.733077 5.428644 0.000000 4 O 4.635349 4.239391 4.785614 0.000000 5 N 5.393261 3.920958 5.500718 2.796551 0.000000 6 N 5.838074 5.213134 6.137930 3.043802 1.348691 7 N 7.582474 5.393475 5.327502 4.326681 2.190163 8 N 2.554920 5.224896 7.419562 2.754055 4.300528 9 N 9.355570 12.633725 13.100948 8.972342 10.013456 10 C 7.129199 5.889217 5.992130 3.938795 2.076760 11 C 6.571536 4.087133 4.971943 3.668200 1.348109 12 C 4.053551 3.015555 5.780526 2.424050 1.438170 13 C 4.016214 2.882138 4.876733 1.400714 2.470771 14 C 2.850385 2.983465 5.903704 2.437691 3.827629 15 C 3.745269 3.809488 5.661085 2.928735 5.016117 16 C 1.739041 4.190004 7.179649 2.931365 4.221041 17 C 1.716563 6.278894 9.534248 4.965578 5.831272 18 C 2.543360 6.297335 8.779863 4.057029 5.236703 19 C 8.189756 11.511054 12.200372 7.932380 9.008738 20 C 3.981865 7.574917 9.461152 4.720297 5.919112 21 C 4.704469 8.651410 10.793921 6.030770 6.884551 22 C 6.078555 9.876318 11.579620 6.912001 7.784673 23 C 6.764108 10.152803 11.168873 6.719892 7.844069 24 C 6.289967 9.255423 9.884087 5.571510 7.007496 25 C 4.972713 7.939089 8.960719 4.440835 5.998462 26 C 5.247256 2.379052 3.625400 2.349969 2.985490 27 C 6.422702 3.629743 2.350005 2.636664 3.581656 28 C 7.600094 4.087296 1.341356 4.023537 4.594062 29 C 7.835854 3.621490 2.352051 4.934770 5.084810 30 C 6.908063 2.348022 3.611057 4.787698 4.681651 31 C 5.575167 1.357954 4.070969 3.677108 3.673838 32 H 7.899751 6.962765 6.645950 4.665137 3.118336 33 H 6.784099 3.492986 4.684387 4.141845 2.136724 34 H 4.131865 4.777606 5.740656 0.974870 3.121018 35 H 2.848785 2.256508 6.239802 3.357772 4.123817 36 H 2.454874 7.189600 10.613499 6.027745 6.751059 37 H 4.430306 8.649360 11.312632 6.527889 7.123844 38 H 6.783531 10.735234 12.616986 7.930622 8.622965 39 H 7.116152 9.707162 9.733729 5.767860 7.352364 40 H 4.905971 7.327815 7.972702 3.603726 5.529199 41 H 6.566065 4.516081 2.597020 2.234523 3.670536 42 H 8.875205 4.510982 2.592020 5.978593 6.048017 43 H 7.343036 2.557700 4.511990 5.757631 5.425772 44 H 4.147024 2.310347 6.075967 3.361126 2.076672 45 H 3.446772 3.824459 6.738910 2.745759 2.037293 46 H 4.227944 4.648492 5.551533 2.575346 5.108336 47 H 3.523635 4.388849 6.639201 3.918405 5.933105 48 H 4.643153 3.487152 4.936367 3.313144 5.221191 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328380 6.299718 0.000000 9 N 8.971980 10.983293 7.627025 0.000000 10 C 1.321009 1.357890 5.594421 9.665066 0.000000 11 C 2.205725 1.317773 5.568806 11.132431 2.082089 12 C 2.418199 3.591945 3.338458 9.967099 3.454965 13 C 3.272265 4.321674 2.944638 9.959753 4.223049 14 C 4.572742 5.829160 2.471348 10.035147 5.664152 15 C 5.680264 6.807316 3.163516 10.343412 6.673981 16 C 4.636064 6.352250 1.302438 8.888764 5.892704 17 C 5.883761 7.934707 2.304445 7.768553 7.202939 18 C 5.085669 7.222050 1.375636 6.865745 6.376226 19 C 8.030067 10.111512 6.475305 1.168766 8.815031 20 C 5.438559 7.670028 2.454150 5.398984 6.630619 21 C 6.311576 8.576450 3.722641 4.838423 7.466322 22 C 7.026089 9.267972 4.866270 3.514997 8.056572 23 C 6.974659 9.138793 5.077312 2.599057 7.890157 24 C 6.188150 8.286479 4.238448 3.518980 7.095240 25 C 5.370867 7.513127 2.857854 4.842402 6.425536 26 C 4.015922 4.260298 4.406496 11.292304 4.595150 27 C 4.357126 4.244883 5.177651 11.458778 4.643470 28 C 5.441024 4.805715 6.533494 12.772646 5.489593 29 C 6.146224 5.338998 7.199748 13.859855 6.209503 30 C 5.909881 5.347052 6.670769 13.731488 6.172840 31 C 4.915252 4.833738 5.335851 12.512023 5.420295 32 H 2.098682 2.148337 6.199146 9.308918 1.081124 33 H 3.233184 2.146560 6.076091 12.095404 3.142761 34 H 3.103523 4.807775 1.935353 8.110827 4.177630 35 H 5.074639 6.119517 3.319223 10.937636 6.123053 36 H 6.743134 8.828053 3.347063 7.724357 8.051814 37 H 6.665053 8.908897 4.061578 5.644679 7.859482 38 H 7.842038 10.073313 5.828016 3.489051 8.843820 39 H 6.477312 8.428956 4.882408 3.496867 7.245791 40 H 5.005675 7.013571 2.507171 5.660650 6.025735 41 H 4.118143 4.243452 4.925905 10.649615 4.387975 42 H 7.088801 6.052758 8.276947 14.860445 7.027250 43 H 6.714957 6.067176 7.428442 14.642769 6.969670 44 H 3.253430 3.987908 4.074056 10.914794 4.125932 45 H 2.493453 4.192334 2.732682 9.157734 3.735571 46 H 5.545512 6.777826 2.968340 9.600882 6.505884 47 H 6.584118 7.818505 3.477061 10.546685 7.646999 48 H 6.031438 6.808020 4.165023 11.291134 6.877446 11 12 13 14 15 11 C 0.000000 12 C 2.520939 0.000000 13 C 3.304427 1.554896 0.000000 14 C 4.747896 2.550074 1.563653 0.000000 15 C 5.799654 3.915480 2.550960 1.532836 0.000000 16 C 5.398508 2.952451 2.506664 1.501467 2.481879 17 C 7.140146 4.729019 4.785189 3.914215 4.696121 18 C 6.566780 4.325357 4.233823 3.664262 4.351979 19 C 10.171146 8.883704 8.870241 8.898469 9.238487 20 C 7.241328 5.291175 5.235110 4.919498 5.471274 21 C 8.213240 6.310717 6.468114 6.131578 6.771469 22 C 9.070723 7.388471 7.531269 7.326591 7.879162 23 C 9.064349 7.594498 7.571082 7.521870 7.912119 24 C 8.188995 6.769830 6.549230 6.575186 6.837550 25 C 7.234820 5.578904 5.299050 5.214882 5.529968 26 C 3.193654 2.500480 1.520111 2.535430 3.005841 27 C 3.505095 3.549057 2.527361 3.634939 3.696354 28 C 4.156062 4.682150 3.803578 4.789652 4.712301 29 C 4.520889 5.038529 4.344057 5.137998 5.153575 30 C 4.277715 4.361768 3.843309 4.427350 4.681220 31 C 3.628488 3.091631 2.556931 3.118307 3.634349 32 H 3.125424 4.440466 5.149402 6.560987 7.512631 33 H 1.080963 2.858909 3.495238 4.821313 5.814975 34 H 4.215089 2.624967 1.921625 2.517523 3.105705 35 H 4.912253 2.757060 2.171608 1.093878 2.160373 36 H 8.063741 5.684300 5.844548 4.953086 5.701338 37 H 8.460672 6.448309 6.752508 6.297227 7.059287 38 H 9.903673 8.242340 8.490754 8.261734 8.867015 39 H 8.438313 7.243312 6.900599 7.053303 7.172261 40 H 6.698450 5.112652 4.592139 4.584444 4.738801 41 H 3.752559 3.784734 2.716776 3.877874 3.845721 42 H 5.346214 6.082846 5.428264 6.192955 6.127388 43 H 4.970923 5.045140 4.692797 5.099409 5.394486 44 H 2.759432 1.091476 2.191809 2.837807 4.246136 45 H 3.315835 1.091664 2.183756 2.738531 4.175294 46 H 5.931394 4.199249 2.760668 2.162457 1.092017 47 H 6.775602 4.719225 3.508384 2.175911 1.093365 48 H 5.770927 4.236017 2.811578 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227149 1.371366 0.000000 19 C 7.729401 6.613791 5.697000 0.000000 20 C 3.589495 2.535891 1.466911 4.230230 0.000000 21 C 4.716696 3.035307 2.501082 3.718919 1.401969 22 C 5.971253 4.412375 3.772083 2.452439 2.423553 23 C 6.315908 5.208357 4.266727 1.430294 2.799941 24 C 5.529658 4.940337 3.758781 2.454167 2.423153 25 C 4.145886 3.758124 2.480774 3.721213 1.401720 26 C 3.850957 6.218290 5.724577 10.232458 6.719662 27 C 4.874088 7.224577 6.535315 10.465982 7.335736 28 C 6.135480 8.524771 7.894778 11.802093 8.721274 29 C 6.577673 8.974815 8.533215 12.849037 9.512163 30 C 5.862144 8.191657 7.934902 12.668176 9.052219 31 C 4.509286 6.818778 6.572942 11.426638 7.716743 32 H 6.666086 7.780851 6.865171 8.555333 6.899672 33 H 5.689408 7.583664 7.137579 11.106034 7.960699 34 H 2.466942 4.186230 3.162088 7.043755 3.747570 35 H 2.120462 4.265973 4.329918 9.787333 5.693274 36 H 3.493606 1.080799 2.212813 6.609909 2.938534 37 H 4.822813 2.750459 2.726355 4.587241 2.160742 38 H 6.864132 5.083313 4.650562 2.668744 3.409638 39 H 6.173768 5.880450 4.631047 2.672236 3.408907 40 H 3.759174 4.020328 2.676326 4.599038 2.149701 41 H 4.895913 7.126611 6.261018 9.700383 6.873231 42 H 7.646485 10.046844 9.613996 13.866456 10.585832 43 H 6.503860 8.747535 8.633279 13.561171 9.826197 44 H 3.391117 5.110672 4.976072 9.816735 6.080117 45 H 2.538468 3.851517 3.471621 8.058901 4.408770 46 H 2.756606 4.809144 4.181308 8.533195 5.063851 47 H 2.706574 4.537349 4.425124 9.433666 5.599468 48 H 3.435130 5.729242 5.403264 10.203273 6.511344 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788946 2.426209 1.401182 0.000000 25 C 2.415480 2.790287 2.412741 1.386619 0.000000 26 C 7.977010 9.013344 8.974424 7.877961 6.674621 27 C 8.648566 9.548133 9.309264 8.102589 7.029161 28 C 10.034978 10.933480 10.671103 9.444834 8.397255 29 C 10.789561 11.789142 11.654619 10.483009 9.352399 30 C 10.266545 11.368461 11.397078 10.317822 9.095630 31 C 8.908466 10.036173 10.125533 9.096083 7.839955 32 H 7.636413 8.050530 7.777969 7.044437 6.575982 33 H 8.968277 9.908925 9.951151 9.050118 8.015887 34 H 5.061302 5.945753 5.793726 4.687386 3.507815 35 H 6.794956 8.062336 8.387433 7.527341 6.153520 36 H 2.941116 4.260867 5.276652 5.282322 4.283352 37 H 1.085933 2.137063 3.392379 3.874553 3.402946 38 H 2.151564 1.085309 2.155611 3.407125 3.875523 39 H 3.874242 3.407448 2.155030 1.085331 2.151523 40 H 3.395963 3.875020 3.398657 2.147653 1.084778 41 H 8.202552 8.985967 8.615183 7.357681 6.387604 42 H 11.868756 12.856201 12.693020 11.502162 10.394560 43 H 10.994067 12.148832 12.261194 11.227842 9.972300 44 H 7.022192 8.176168 8.500497 7.740578 6.513665 45 H 5.322920 6.427570 6.748109 6.051935 4.866675 46 H 6.428978 7.407061 7.270023 6.100083 4.872999 47 H 6.816223 7.962889 8.093205 7.105952 5.795345 48 H 7.825837 8.918703 8.900964 7.775071 6.498155 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571845 5.487294 6.306166 7.116089 7.182128 33 H 2.989388 3.377113 3.751199 3.807280 3.456334 34 H 3.193785 3.607894 4.995351 5.875803 5.633261 35 H 2.757308 4.045227 5.007563 5.056794 4.096110 36 H 7.272347 8.299839 9.595382 10.015260 9.187494 37 H 8.271080 9.083846 10.455962 11.095282 10.447561 38 H 9.987121 10.564762 11.950451 12.776820 12.311966 39 H 8.111220 8.150942 9.439242 10.570868 10.547593 40 H 5.867231 6.110429 7.457357 8.459902 8.291808 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711100 3.937649 4.861639 4.910550 3.989981 45 H 3.451618 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690755 4.799106 5.505108 5.269613 47 H 4.014944 4.757333 5.694855 6.019840 5.451283 48 H 2.667967 3.212435 3.980565 4.301682 3.905952 31 32 33 34 35 31 C 0.000000 32 H 6.463122 0.000000 33 H 3.022522 4.157387 0.000000 34 H 4.431277 4.800405 4.800455 0.000000 35 H 2.815101 7.094863 4.787310 3.515915 0.000000 36 H 7.816842 8.576280 8.518168 5.223381 5.213519 37 H 9.067163 8.098160 9.156432 5.586928 6.807433 38 H 10.965826 8.791380 10.750021 6.966112 8.935973 39 H 9.402856 7.105364 9.316600 4.983746 8.067047 40 H 7.093067 6.251936 7.430279 2.742139 5.604572 41 H 3.370407 5.086092 3.914578 3.164248 4.529036 42 H 3.392303 7.889278 4.569463 6.930117 6.067436 43 H 2.136292 7.998585 4.032692 6.554408 4.565081 44 H 2.767158 5.160407 2.733466 3.624379 2.602129 45 H 4.082684 4.580742 3.813226 2.537373 3.037195 46 H 4.264756 7.234217 6.100370 2.667671 3.062574 47 H 4.444928 8.479159 6.765149 3.926398 2.525891 48 H 3.092690 7.761437 5.618121 3.760845 2.483261 36 37 38 39 40 36 H 0.000000 37 H 2.330947 0.000000 38 H 4.731264 2.467764 0.000000 39 H 6.296234 4.959789 4.299592 0.000000 40 H 4.746744 4.296724 4.960276 2.483303 0.000000 41 H 8.201785 8.749624 10.023568 7.304076 5.427355 42 H 11.083708 12.179852 13.847979 11.548629 9.482835 43 H 9.694128 11.090933 13.061067 11.510172 9.209345 44 H 5.999874 7.019449 8.976989 8.267645 6.086739 45 H 4.752688 5.403975 7.238327 6.643266 4.579292 46 H 5.825105 6.874967 8.440270 6.319437 3.974189 47 H 5.436678 7.019890 8.906564 7.510523 5.108664 48 H 6.733931 8.116914 9.917133 8.031327 5.642323 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423707 5.905356 4.471909 0.000000 45 H 4.544723 7.154070 6.047154 1.775763 0.000000 46 H 3.528948 6.471854 6.104942 4.763977 4.384952 47 H 4.924639 6.946433 6.032980 4.946440 4.832045 48 H 3.565916 5.209343 4.607653 4.432765 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342934 0.0740214 0.0660836 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0465302842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9921644017 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001273 -0.000009336 0.000004758 2 9 -0.000000676 -0.000001002 0.000000621 3 9 -0.000000613 0.000001486 0.000001877 4 8 -0.000002405 -0.000005419 0.000001635 5 7 -0.000002600 0.000000247 0.000000773 6 7 -0.000000027 -0.000001595 0.000000672 7 7 -0.000002854 -0.000000052 0.000000850 8 7 0.000002086 -0.000001302 -0.000000565 9 7 -0.009857958 0.005781183 -0.008823569 10 6 -0.000000406 0.000000716 0.000001425 11 6 -0.000000463 0.000002454 0.000000220 12 6 0.000000600 0.000000025 0.000000239 13 6 0.000002823 -0.000000303 -0.000000645 14 6 -0.000000225 -0.000002135 -0.000002644 15 6 -0.000002843 -0.000001386 -0.000000397 16 6 0.000008019 -0.000001116 0.000000049 17 6 -0.000007066 0.000004510 0.000001664 18 6 0.000011215 -0.000004995 0.000000758 19 6 0.009591500 -0.005625017 0.008587437 20 6 -0.000025790 0.000014333 -0.000023393 21 6 0.000019379 -0.000019359 0.000041570 22 6 -0.000128697 0.000059580 0.000057354 23 6 0.000314366 -0.000184348 0.000283016 24 6 0.000024347 0.000002699 -0.000151472 25 6 0.000042562 -0.000016671 0.000015029 26 6 0.000000391 0.000000799 -0.000000361 27 6 0.000000846 -0.000000013 0.000000582 28 6 0.000002732 0.000000318 -0.000000674 29 6 0.000000277 0.000000521 0.000000326 30 6 0.000000650 -0.000000113 -0.000000180 31 6 0.000000750 -0.000000344 -0.000000639 32 1 -0.000001264 0.000001181 0.000001258 33 1 -0.000000782 0.000000644 0.000000538 34 1 0.000003574 0.000005466 -0.000002006 35 1 0.000001946 0.000002914 0.000001296 36 1 -0.000001421 -0.000000298 0.000000096 37 1 0.000002463 -0.000003745 0.000003495 38 1 0.000001918 -0.000001325 -0.000005216 39 1 -0.000003587 0.000002148 0.000004366 40 1 0.000004437 -0.000002208 0.000001947 41 1 0.000000992 0.000000960 0.000000123 42 1 0.000000868 0.000000566 0.000000315 43 1 0.000000384 -0.000000220 -0.000000223 44 1 -0.000000606 -0.000000712 -0.000001374 45 1 -0.000001062 0.000001294 0.000000611 46 1 0.000001084 -0.000000206 -0.000000438 47 1 0.000000984 -0.000000872 -0.000001481 48 1 0.000001424 0.000000048 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857958 RMS 0.001679338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437910 RMS 0.000895800 Search for a local minimum. Step number 245 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313810 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91931 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09500 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10446 -0.00000 0.00000 -0.00000 -0.00000 -3.10446 D5 1.19013 -0.00000 0.00000 -0.00001 -0.00001 1.19012 D6 -0.92795 -0.00000 0.00000 -0.00001 -0.00001 -0.92796 D7 -3.03144 -0.00000 0.00000 -0.00001 -0.00001 -3.03145 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58756 0.00000 0.00000 0.00000 0.00000 -1.58756 D15 2.55546 0.00000 0.00000 0.00000 0.00000 2.55546 D16 0.50319 0.00000 0.00000 0.00000 0.00000 0.50320 D17 1.42474 0.00000 0.00000 0.00000 0.00000 1.42474 D18 -0.71543 0.00000 0.00000 0.00000 0.00000 -0.71542 D19 -2.76769 0.00000 0.00000 0.00000 0.00000 -2.76769 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13234 0.00000 0.00000 0.00000 0.00000 3.13234 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00797 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 0.00000 0.00000 0.00000 0.00000 -3.11876 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08684 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33699 0.00000 0.00000 0.00002 0.00002 2.33701 D64 -0.80227 0.00000 0.00000 0.00001 0.00001 -0.80226 D65 -1.81447 0.00001 0.00000 0.00002 0.00002 -1.81445 D66 1.32945 0.00000 0.00000 0.00001 0.00001 1.32947 D67 0.27443 0.00000 0.00000 0.00002 0.00002 0.27445 D68 -2.86483 0.00000 0.00000 0.00001 0.00001 -2.86482 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84749 0.00001 0.00000 0.00002 0.00002 2.84751 D74 -0.29357 0.00001 0.00000 0.00002 0.00002 -0.29355 D75 -0.30885 0.00001 0.00000 0.00002 0.00002 -0.30884 D76 2.83328 0.00001 0.00000 0.00002 0.00002 2.83329 D77 3.12854 -0.00000 0.00000 -0.00000 -0.00000 3.12854 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 0.00000 0.00000 0.00000 0.00000 0.01019 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11083 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033038 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997905 7.961343 6.676891 2 9 0 -2.063455 10.764322 2.813015 3 9 0 2.428275 9.543312 0.019514 4 8 0 1.047422 8.399175 4.456443 5 7 0 1.089128 11.116112 5.117644 6 7 0 2.052002 10.814531 6.012571 7 7 0 2.795662 12.356254 4.528925 8 7 0 -0.522253 7.364948 6.469276 9 7 0 3.799367 4.343321 11.942427 10 6 0 3.049024 11.586275 5.618332 11 6 0 1.553712 12.025675 4.237724 12 6 0 -0.155931 10.396288 5.119395 13 6 0 -0.093566 9.161775 4.176106 14 6 0 -1.385908 8.298951 4.350478 15 6 0 -1.354052 7.072871 3.431077 16 6 0 -1.511426 7.857983 5.780233 17 6 0 -2.202821 7.295007 8.044509 18 6 0 -0.884913 7.047067 7.757608 19 6 0 3.019455 4.800693 11.244277 20 6 0 0.116475 6.480629 8.667611 21 6 0 -0.086001 6.464114 10.054858 22 6 0 0.860733 5.912265 10.902947 23 6 0 2.040256 5.370451 10.372354 24 6 0 2.257876 5.392787 8.988150 25 6 0 1.302469 5.943738 8.147818 26 6 0 0.035835 9.647301 2.741444 27 6 0 1.180486 9.352353 2.001700 28 6 0 1.317509 9.841235 0.709925 29 6 0 0.344334 10.630012 0.111216 30 6 0 -0.802756 10.931909 0.839243 31 6 0 -0.936556 10.439886 2.128263 32 1 0 3.994433 11.598438 6.142623 33 1 0 0.957750 12.408555 3.421198 34 1 0 0.911115 8.008058 5.338942 35 1 0 -2.250458 8.920877 4.100816 36 1 0 -2.741156 7.099295 8.961036 37 1 0 -0.982514 6.906763 10.478611 38 1 0 0.702942 5.904490 11.976686 39 1 0 3.174132 4.975852 8.582489 40 1 0 1.462877 5.958602 7.075072 41 1 0 1.963266 8.752351 2.449049 42 1 0 0.488715 10.996729 -0.899316 43 1 0 -1.595910 11.543755 0.422253 44 1 0 -0.965998 11.065347 4.823640 45 1 0 -0.324292 10.071452 6.147921 46 1 0 -0.460812 6.479316 3.636789 47 1 0 -2.237452 6.447805 3.587106 48 1 0 -1.328475 7.382743 2.383065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864096 0.000000 3 F 8.733082 5.428642 0.000000 4 O 4.635381 4.239379 4.785618 0.000000 5 N 5.393298 3.920950 5.500722 2.796547 0.000000 6 N 5.838113 5.213124 6.137940 3.043790 1.348693 7 N 7.582508 5.393478 5.327514 4.326670 2.190160 8 N 2.554926 5.224873 7.419590 2.754088 4.300546 9 N 9.328390 12.607462 13.079589 8.947799 9.989683 10 C 7.129238 5.889214 5.992143 3.938781 2.076760 11 C 6.571572 4.087139 4.971949 3.668197 1.348110 12 C 4.053587 3.015540 5.780525 2.424051 1.438166 13 C 4.016236 2.882123 4.876731 1.400715 2.470768 14 C 2.850387 2.983441 5.903701 2.437698 3.827629 15 C 3.745257 3.809471 5.661080 2.928743 5.016118 16 C 1.739051 4.189979 7.179656 2.931384 4.221056 17 C 1.716549 6.278861 9.534278 4.965630 5.831321 18 C 2.543341 6.297296 8.779894 4.057068 5.236733 19 C 8.188977 11.510300 12.199886 7.931750 9.008125 20 C 3.981814 7.574854 9.461185 4.720319 5.919124 21 C 4.704417 8.651381 10.794033 6.030866 6.884627 22 C 6.078434 9.876251 11.579758 6.912090 7.784724 23 C 6.764040 10.152728 11.168913 6.719887 7.844058 24 C 6.289883 9.255246 9.883943 5.571350 7.007371 25 C 4.972682 7.938992 8.960675 4.440774 5.998411 26 C 5.247264 2.379049 3.625395 2.349968 2.985491 27 C 6.422715 3.629744 2.350001 2.636668 3.581662 28 C 7.600097 4.087298 1.341352 4.023541 4.594068 29 C 7.835844 3.621492 2.352049 4.934771 5.084814 30 C 6.908044 2.348026 3.611055 4.787696 4.681652 31 C 5.575155 1.357956 4.070965 3.677104 3.673837 32 H 7.899791 6.962761 6.645965 4.665122 3.118336 33 H 6.784132 3.493003 4.684391 4.141848 2.136726 34 H 4.131916 4.777590 5.740652 0.974862 3.121004 35 H 2.848780 2.256477 6.239791 3.357776 4.123813 36 H 2.454866 7.189566 10.613532 6.027800 6.751116 37 H 4.430239 8.649310 11.312718 6.527974 7.123924 38 H 6.783416 10.735166 12.617122 7.930711 8.623028 39 H 7.116073 9.706983 9.733577 5.767693 7.352223 40 H 4.905924 7.327693 7.972642 3.603638 5.529116 41 H 6.566092 4.516081 2.597016 2.234532 3.670543 42 H 8.875191 4.510986 2.592019 5.978595 6.048021 43 H 7.343007 2.557705 4.511988 5.757628 5.425772 44 H 4.147051 2.310333 6.075961 3.361127 2.076670 45 H 3.446821 3.824442 6.738912 2.745762 2.037288 46 H 4.227938 4.648478 5.551538 2.575357 5.108339 47 H 3.523614 4.388828 6.639193 3.918417 5.933108 48 H 4.643137 3.487139 4.936355 3.313144 5.221185 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328394 6.299735 0.000000 9 N 8.949472 10.962415 7.600132 0.000000 10 C 1.321009 1.357891 5.594437 9.644562 0.000000 11 C 2.205730 1.317770 5.568827 11.109635 2.082092 12 C 2.418193 3.591939 3.338472 9.941658 3.454959 13 C 3.272257 4.321668 2.944655 9.934193 4.223042 14 C 4.572737 5.829158 2.471349 10.008585 5.664148 15 C 5.680258 6.807315 3.163519 10.317522 6.673977 16 C 4.636073 6.352261 1.302431 8.861716 5.892713 17 C 5.883820 7.934758 2.304465 7.741607 7.202998 18 C 5.085706 7.222083 1.375634 6.838526 6.376266 19 C 8.029505 10.111010 6.474544 1.142307 8.814547 20 C 5.438585 7.670054 2.454112 5.371797 6.630654 21 C 6.311677 8.576551 3.722662 4.812148 7.466436 22 C 7.026173 9.268069 4.866249 3.489653 8.056684 23 C 6.974658 9.138804 5.077251 2.571886 7.890171 24 C 6.188034 8.286361 4.238309 3.493612 7.095131 25 C 5.370820 7.513081 2.857787 4.816108 6.425495 26 C 4.015922 4.260301 4.406510 11.267408 4.595151 27 C 4.357131 4.244889 5.177677 11.435340 4.643475 28 C 5.441033 4.805728 6.533517 12.749736 5.489605 29 C 6.146231 5.339014 7.199760 13.836086 6.209517 30 C 5.909885 5.347067 6.670769 13.706558 6.172851 31 C 4.915250 4.833746 5.335849 12.486588 5.420298 32 H 2.098682 2.148339 6.199161 9.290453 1.081124 33 H 3.233189 2.146558 6.076114 12.072039 3.142764 34 H 3.103496 4.807749 1.935404 8.085686 4.177601 35 H 5.074632 6.119511 3.319219 10.910788 6.123047 36 H 6.743203 8.828113 3.347084 7.698216 8.051885 37 H 6.665167 8.909003 4.061594 5.619642 7.859608 38 H 7.842139 10.073425 5.828002 3.467892 8.843950 39 H 6.477177 8.428817 4.882285 3.475658 7.245659 40 H 5.005599 7.013496 2.507097 5.635554 6.025666 41 H 4.118149 4.243453 4.925944 10.627090 4.387978 42 H 7.088811 6.052777 8.276959 14.837069 7.027266 43 H 6.714959 6.067191 7.428435 14.617444 6.969681 44 H 3.253428 3.987905 4.074062 10.889053 4.125931 45 H 2.493443 4.192324 2.732695 9.131941 3.735560 46 H 5.545508 6.777826 2.968350 9.575762 6.505881 47 H 6.584116 7.818505 3.477062 10.520619 7.646997 48 H 6.031427 6.808013 4.165025 11.265623 6.877436 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304428 1.554897 0.000000 14 C 4.747900 2.550078 1.563656 0.000000 15 C 5.799658 3.915483 2.550963 1.532836 0.000000 16 C 5.398524 2.952467 2.506676 1.501468 2.481875 17 C 7.140194 4.729058 4.785219 3.914219 4.696117 18 C 6.566811 4.325374 4.233837 3.664252 4.351968 19 C 10.170572 8.883014 8.869553 8.897724 9.237773 20 C 7.241345 5.291165 5.235101 4.919459 5.471242 21 C 8.213322 6.310758 6.468165 6.131584 6.771485 22 C 9.070788 7.388474 7.531295 7.326562 7.879158 23 C 9.064348 7.594462 7.571052 7.521815 7.912072 24 C 8.188870 6.769694 6.549071 6.575025 6.837380 25 C 7.234772 5.578842 5.298979 5.214805 5.529891 26 C 3.193660 2.500481 1.520110 2.535428 3.005839 27 C 3.505103 3.549060 2.527364 3.634941 3.696355 28 C 4.156072 4.682151 3.803578 4.789649 4.712297 29 C 4.520900 5.038526 4.344053 5.137989 5.153566 30 C 4.277726 4.361762 3.843302 4.427336 4.681207 31 C 3.628497 3.091625 2.556924 3.118294 3.634338 32 H 3.125426 4.440460 5.149394 6.560981 7.512625 33 H 1.080964 2.858912 3.495244 4.821322 5.814985 34 H 4.215075 2.624963 1.921623 2.517538 3.105721 35 H 4.912252 2.757060 2.171609 1.093879 2.160376 36 H 8.063795 5.684343 5.844580 4.953091 5.701334 37 H 8.460755 6.448350 6.752547 6.297216 7.059276 38 H 9.903749 8.242351 8.490783 8.261706 8.867005 39 H 8.438172 7.243167 6.900436 7.053146 7.172097 40 H 6.698370 5.112559 4.592040 4.584345 4.738711 41 H 3.752565 3.784742 2.716783 3.877883 3.845728 42 H 5.346225 6.082843 5.428261 6.192945 6.127378 43 H 4.970934 5.045132 4.692789 5.099392 5.394471 44 H 2.759433 1.091476 2.191809 2.837808 4.246138 45 H 3.315832 1.091664 2.183759 2.738538 4.175301 46 H 5.931402 4.199254 2.760674 2.162458 1.092017 47 H 6.775607 4.719232 3.508390 2.175914 1.093366 48 H 5.770925 4.236014 2.811575 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433498 0.000000 18 C 2.227131 1.371374 0.000000 19 C 7.728627 6.613039 5.696240 0.000000 20 C 3.589445 2.535863 1.466879 4.229502 0.000000 21 C 4.716686 3.035262 2.501090 3.718272 1.402043 22 C 5.971194 4.412256 3.772031 2.451975 2.423569 23 C 6.315840 5.208309 4.266679 1.429582 2.799925 24 C 5.529517 4.940315 3.758723 2.453708 2.423168 25 C 4.145817 3.758145 2.480774 3.720571 1.401791 26 C 3.850962 6.218309 5.724586 10.231801 6.719655 27 C 4.874099 7.224609 6.535342 10.465402 7.335754 28 C 6.135486 8.524795 7.894800 11.801536 8.721291 29 C 6.577670 8.974820 8.533220 12.848434 9.512160 30 C 5.862134 8.191648 7.934892 12.667510 9.052194 31 C 4.509277 6.818772 6.572930 11.425945 7.716713 32 H 6.666095 7.780916 6.865215 8.554928 6.899718 33 H 5.689427 7.583705 7.137605 11.105438 7.960710 34 H 2.466975 4.186303 3.162146 7.043101 3.747603 35 H 2.120461 4.265963 4.329897 9.786569 5.693224 36 H 3.493616 1.080801 2.212828 6.609191 2.938520 37 H 4.822792 2.750407 2.726366 4.586669 2.160808 38 H 6.864080 5.083209 4.650525 2.668525 3.409672 39 H 6.173635 5.880436 4.631005 2.672025 3.408939 40 H 3.759086 4.020339 2.676328 4.598474 2.149765 41 H 4.895934 7.126662 6.261063 9.699854 6.873272 42 H 7.646481 10.046846 9.614001 13.865870 10.585831 43 H 6.503845 8.747512 8.633258 13.560481 9.826160 44 H 3.391128 5.110694 4.976074 9.816023 6.080091 45 H 2.538489 3.851566 3.471641 8.058187 4.408755 46 H 2.756603 4.809152 4.181309 8.532520 5.063835 47 H 2.706570 4.537333 4.425106 9.432938 5.599426 48 H 3.435124 5.729235 5.403253 10.202576 6.511314 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789151 2.426584 1.401384 0.000000 25 C 2.415665 2.790494 2.412788 1.386545 0.000000 26 C 7.977063 9.013384 8.974404 7.877798 6.674551 27 C 8.648657 9.548228 9.309275 8.102433 7.029105 28 C 10.035066 10.933579 10.671120 9.444681 8.397200 29 C 10.789620 11.789201 11.654616 10.482849 9.352334 30 C 10.266571 11.368472 11.397049 10.317656 9.095553 31 C 8.908485 10.036168 10.125493 9.095914 7.839874 32 H 7.636544 8.050673 7.777999 7.044343 6.575951 33 H 8.968346 9.908974 9.951145 9.049988 8.015837 34 H 5.061409 5.945842 5.793718 4.687231 3.507757 35 H 6.794938 8.062274 8.387368 7.527187 6.153445 36 H 2.941046 4.260712 5.276611 5.282350 4.283402 37 H 1.085929 2.136971 3.392445 3.874754 3.403110 38 H 2.151519 1.085299 2.155804 3.407492 3.875720 39 H 3.874437 3.407816 2.155226 1.085321 2.151480 40 H 3.396129 3.875223 3.398729 2.147566 1.084775 41 H 8.202673 8.986104 8.615215 7.357534 6.387561 42 H 11.868817 12.856267 12.693023 11.502004 10.394497 43 H 10.994073 12.148815 12.261153 11.227674 9.972218 44 H 7.022206 8.176135 8.500449 7.740443 6.513600 45 H 5.322952 6.427549 6.748061 6.051810 4.866617 46 H 6.429021 7.407096 7.269990 6.099908 4.872924 47 H 6.816217 7.962856 8.093149 7.105794 5.795275 48 H 7.825856 8.918707 8.900922 7.774895 6.498075 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571845 5.487298 6.306179 7.116104 7.182139 33 H 2.989401 3.377123 3.751209 3.807293 3.456351 34 H 3.193780 3.607891 4.995347 5.875797 5.633253 35 H 2.757302 4.045224 5.007553 5.056777 4.096089 36 H 7.272368 8.299874 9.595407 10.015265 9.187483 37 H 8.271115 9.083915 10.456025 11.095314 10.447561 38 H 9.987160 10.564855 11.950546 12.776875 12.311974 39 H 8.111051 8.150777 9.439081 10.570702 10.547421 40 H 5.867135 6.110351 7.457282 8.459816 8.291708 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711100 3.937650 4.861637 4.910542 3.989971 45 H 3.451620 4.469073 5.685096 6.099251 5.399202 46 H 3.329329 3.690761 4.799110 5.505107 5.269608 47 H 4.014941 4.757332 5.694847 6.019824 5.451265 48 H 2.667958 3.212427 3.980554 4.301667 3.905937 31 32 33 34 35 31 C 0.000000 32 H 6.463125 0.000000 33 H 3.022539 4.157389 0.000000 34 H 4.431268 4.800374 4.800447 0.000000 35 H 2.815082 7.094856 4.787314 3.515927 0.000000 36 H 7.816835 8.576358 8.518213 5.223457 5.213511 37 H 9.067160 8.098310 9.156496 5.587028 6.807394 38 H 10.965820 8.791545 10.750077 6.966203 8.935911 39 H 9.402683 7.105244 9.316456 4.983585 8.066895 40 H 7.092961 6.251879 7.430198 2.742053 5.604474 41 H 3.370408 5.086093 3.914584 3.164249 4.529040 42 H 3.392302 7.889298 4.569474 6.930111 6.067417 43 H 2.136292 7.998597 4.032708 6.554399 4.565056 44 H 2.767151 5.160406 2.733470 3.624377 2.602126 45 H 4.082678 4.580732 3.813227 2.537375 3.037199 46 H 4.264750 7.234212 6.100383 2.667688 3.062577 47 H 4.444914 8.479156 6.765159 3.926422 2.525896 48 H 3.092677 7.761425 5.618126 3.760850 2.483260 36 37 38 39 40 36 H 0.000000 37 H 2.330864 0.000000 38 H 4.731122 2.467699 0.000000 39 H 6.296264 4.959980 4.299968 0.000000 40 H 4.746782 4.296863 4.960469 2.483244 0.000000 41 H 8.201839 8.749725 10.023702 7.303918 5.427293 42 H 11.083709 12.179884 13.848041 11.548465 9.482751 43 H 9.694102 11.090910 13.061047 11.509999 9.209239 44 H 5.999900 7.019458 8.976964 8.267501 6.086643 45 H 4.752743 5.404016 7.238320 6.643134 4.579204 46 H 5.825113 6.874985 8.440298 6.319269 3.974105 47 H 5.436661 7.019854 8.906523 7.510375 5.108586 48 H 6.733923 8.116904 9.917130 8.031155 5.642229 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423712 5.905347 4.471897 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528961 6.471853 6.104935 4.763980 4.384959 47 H 4.924646 6.946415 6.032957 4.946443 4.832057 48 H 3.565913 5.209328 4.607637 4.432761 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344399 0.0740757 0.0661363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9330053824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8786585559 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002491 0.000006481 -0.000028338 2 9 0.000002184 0.000000889 -0.000004341 3 9 0.000007256 -0.000000181 -0.000003851 4 8 0.000002196 0.000004951 -0.000012544 5 7 0.000004481 0.000002716 0.000001766 6 7 -0.000001186 0.000003205 -0.000004212 7 7 0.000005664 0.000004039 0.000001158 8 7 -0.000005746 0.000011485 0.000003813 9 7 0.035486790 -0.020805474 0.031762260 10 6 -0.000003282 0.000001192 -0.000000903 11 6 -0.000004203 -0.000003139 0.000004428 12 6 -0.000005662 -0.000003836 0.000002090 13 6 -0.000001805 -0.000009663 0.000001711 14 6 0.000001349 -0.000005671 -0.000000034 15 6 -0.000000954 0.000004253 -0.000003553 16 6 -0.000023856 0.000007332 -0.000000480 17 6 0.000028292 -0.000007848 -0.000005463 18 6 -0.000042129 0.000007965 -0.000007126 19 6 -0.034530325 0.020248518 -0.030907764 20 6 0.000093173 -0.000048893 0.000083860 21 6 -0.000078911 0.000052939 -0.000152689 22 6 0.000461087 -0.000213915 -0.000206606 23 6 -0.001132851 0.000663656 -0.001017784 24 6 -0.000087371 -0.000008656 0.000546415 25 6 -0.000144959 0.000076816 -0.000052273 26 6 0.000003604 0.000001266 0.000002848 27 6 -0.000000448 0.000001972 -0.000000996 28 6 -0.000005963 0.000002337 0.000004207 29 6 0.000002187 -0.000000075 -0.000000466 30 6 -0.000000405 0.000000357 0.000000144 31 6 -0.000001877 -0.000000136 0.000001179 32 1 -0.000001029 0.000001210 0.000001174 33 1 -0.000000938 -0.000000006 0.000000764 34 1 -0.000005514 -0.000005309 0.000014571 35 1 0.000002466 0.000001457 0.000001136 36 1 0.000003225 -0.000001695 -0.000003888 37 1 -0.000013643 0.000006790 -0.000014425 38 1 -0.000011189 0.000002326 0.000018190 39 1 0.000014691 -0.000004101 -0.000013660 40 1 -0.000014694 0.000006808 -0.000006582 41 1 -0.000000032 0.000000568 0.000001790 42 1 0.000000877 0.000000623 -0.000000000 43 1 0.000000202 -0.000000167 -0.000000374 44 1 0.000000115 -0.000000315 -0.000000954 45 1 -0.000002256 -0.000001708 -0.000001614 46 1 0.000000931 -0.000000341 0.000000772 47 1 0.000001260 0.000000571 0.000000440 48 1 0.000001693 -0.000001589 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486790 RMS 0.006045034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971469 RMS 0.003224567 Search for a local minimum. Step number 246 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14717 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15490 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99050 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09500 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09721 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10446 0.00000 0.00000 0.00000 0.00000 -3.10446 D5 1.19012 0.00000 0.00000 0.00000 0.00000 1.19012 D6 -0.92796 0.00000 0.00000 0.00000 0.00000 -0.92796 D7 -3.03145 -0.00000 0.00000 -0.00000 -0.00000 -3.03145 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58756 0.00000 0.00000 0.00000 0.00000 -1.58756 D15 2.55546 0.00000 0.00000 0.00000 0.00000 2.55546 D16 0.50320 0.00000 0.00000 0.00000 0.00000 0.50320 D17 1.42474 0.00000 0.00000 0.00000 0.00000 1.42474 D18 -0.71542 0.00000 0.00000 0.00000 0.00000 -0.71542 D19 -2.76769 0.00000 0.00000 0.00000 0.00000 -2.76769 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13234 0.00000 0.00000 0.00000 0.00000 3.13235 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00797 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11876 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04244 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08684 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33701 0.00001 0.00000 0.00001 0.00001 2.33701 D64 -0.80226 0.00001 0.00000 0.00001 0.00001 -0.80225 D65 -1.81445 0.00000 0.00000 0.00000 0.00000 -1.81445 D66 1.32947 0.00000 0.00000 0.00000 0.00000 1.32947 D67 0.27445 0.00001 0.00000 0.00000 0.00000 0.27445 D68 -2.86482 0.00001 0.00000 0.00001 0.00001 -2.86481 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09582 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84751 -0.00000 0.00000 -0.00000 -0.00000 2.84751 D74 -0.29355 -0.00000 0.00000 -0.00000 -0.00000 -0.29355 D75 -0.30884 0.00000 0.00000 0.00000 0.00000 -0.30884 D76 2.83329 0.00000 0.00000 0.00000 0.00000 2.83330 D77 3.12854 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01019 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998461 7.961796 6.676275 2 9 0 -2.063527 10.764718 2.812422 3 9 0 2.428373 9.543367 0.019339 4 8 0 1.047041 8.399346 4.456144 5 7 0 1.088882 11.116289 5.117335 6 7 0 2.051665 10.814652 6.012338 7 7 0 2.795546 12.356319 4.528746 8 7 0 -0.522834 7.365255 6.468844 9 7 0 3.816860 4.332530 11.958940 10 6 0 3.048769 11.586328 5.618175 11 6 0 1.553597 12.025816 4.237448 12 6 0 -0.156229 10.396546 5.118985 13 6 0 -0.093869 9.162026 4.175707 14 6 0 -1.386281 8.299292 4.349976 15 6 0 -1.354432 7.073207 3.430582 16 6 0 -1.511935 7.858345 5.779725 17 6 0 -2.203492 7.295416 8.043955 18 6 0 -0.885585 7.047396 7.757158 19 6 0 3.018948 4.800530 11.244568 20 6 0 0.115733 6.480895 8.667251 21 6 0 -0.086776 6.464377 10.054419 22 6 0 0.859977 5.912431 10.902549 23 6 0 2.039349 5.370618 10.372142 24 6 0 2.257006 5.392942 8.988149 25 6 0 1.301691 5.943948 8.147626 26 6 0 0.035689 9.647541 2.741054 27 6 0 1.180385 9.352508 2.001414 28 6 0 1.317563 9.841373 0.709649 29 6 0 0.344500 10.630217 0.110848 30 6 0 -0.802635 10.932200 0.838769 31 6 0 -0.936589 10.440193 2.127780 32 1 0 3.994137 11.598433 6.142543 33 1 0 0.957724 12.408730 3.420874 34 1 0 0.910624 8.008241 5.338640 35 1 0 -2.250770 8.921272 4.100241 36 1 0 -2.741899 7.099739 8.960446 37 1 0 -0.983284 6.907070 10.478146 38 1 0 0.702126 5.904664 11.976289 39 1 0 3.173281 4.975946 8.582565 40 1 0 1.462211 5.958777 7.074894 41 1 0 1.963081 8.752451 2.448838 42 1 0 0.488999 10.996920 -0.899673 43 1 0 -1.595707 11.544101 0.421704 44 1 0 -0.966225 11.065660 4.823159 45 1 0 -0.324700 10.071724 6.147498 46 1 0 -0.461248 6.479594 3.636369 47 1 0 -2.237886 6.448202 3.586546 48 1 0 -1.328751 7.383069 2.382568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864137 0.000000 3 F 8.733080 5.428644 0.000000 4 O 4.635354 4.239391 4.785614 0.000000 5 N 5.393282 3.920958 5.500717 2.796552 0.000000 6 N 5.838096 5.213134 6.137925 3.043799 1.348691 7 N 7.582495 5.393474 5.327501 4.326682 2.190163 8 N 2.554920 5.224893 7.419563 2.754054 4.300519 9 N 9.355572 12.633716 13.100946 8.972337 10.013431 10 C 7.129221 5.889216 5.992125 3.938793 2.076760 11 C 6.571557 4.087133 4.971945 3.668202 1.348109 12 C 4.053571 3.015555 5.780525 2.424051 1.438170 13 C 4.016223 2.882138 4.876732 1.400714 2.470771 14 C 2.850384 2.983465 5.903704 2.437690 3.827629 15 C 3.745256 3.809487 5.661085 2.928736 5.016117 16 C 1.739041 4.190005 7.179650 2.931365 4.221044 17 C 1.716563 6.278900 9.534250 4.965583 5.831287 18 C 2.543360 6.297336 8.779865 4.057031 5.236704 19 C 8.189757 11.511046 12.200371 7.932376 9.008715 20 C 3.981866 7.574914 9.461153 4.720297 5.919104 21 C 4.704469 8.651416 10.793933 6.030781 6.884567 22 C 6.078555 9.876321 11.579630 6.912009 7.784680 23 C 6.764109 10.152796 11.168873 6.719889 7.844050 24 C 6.289968 9.255408 9.884075 5.571494 7.007454 25 C 4.972714 7.939075 8.960708 4.440818 5.998422 26 C 5.247262 2.379052 3.625400 2.349969 2.985489 27 C 6.422706 3.629743 2.350005 2.636664 3.581656 28 C 7.600098 4.087296 1.341356 4.023537 4.594061 29 C 7.835859 3.621490 2.352051 4.934770 5.084809 30 C 6.908070 2.348022 3.611057 4.787698 4.681651 31 C 5.575175 1.357954 4.070969 3.677108 3.673837 32 H 7.899773 6.962764 6.645942 4.665134 3.118336 33 H 6.784118 3.492986 4.684395 4.141850 2.136724 34 H 4.131872 4.777605 5.740657 0.974870 3.121012 35 H 2.848787 2.256508 6.239803 3.357771 4.123815 36 H 2.454873 7.189607 10.613502 6.027750 6.751078 37 H 4.430306 8.649376 11.312653 6.527911 7.123882 38 H 6.783530 10.735242 12.617002 7.930636 8.622985 39 H 7.116153 9.707141 9.733708 5.767835 7.352302 40 H 4.905974 7.327794 7.972679 3.603692 5.529136 41 H 6.566068 4.516081 2.597019 2.234523 3.670535 42 H 8.875209 4.510982 2.592020 5.978593 6.048016 43 H 7.343043 2.557700 4.511990 5.757631 5.425771 44 H 4.147046 2.310347 6.075966 3.361126 2.076672 45 H 3.446795 3.824459 6.738909 2.745760 2.037293 46 H 4.227931 4.648491 5.551533 2.575347 5.108337 47 H 3.523615 4.388847 6.639201 3.918406 5.933105 48 H 4.643142 3.487150 4.936367 3.313144 5.221191 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328369 6.299710 0.000000 9 N 8.971950 10.983262 7.627025 0.000000 10 C 1.321009 1.357890 5.594412 9.665032 0.000000 11 C 2.205725 1.317773 5.568799 11.132405 2.082089 12 C 2.418199 3.591945 3.338449 9.967081 3.454965 13 C 3.272262 4.321674 2.944635 9.959746 4.223047 14 C 4.572740 5.829160 2.471349 10.035148 5.664151 15 C 5.680262 6.807316 3.163524 10.343426 6.673980 16 C 4.636065 6.352253 1.302438 8.888764 5.892705 17 C 5.883778 7.934723 2.304445 7.768554 7.202956 18 C 5.085670 7.222052 1.375636 6.865745 6.376228 19 C 8.030039 10.111485 6.475305 1.168766 8.815001 20 C 5.438551 7.670021 2.454150 5.398984 6.630611 21 C 6.311595 8.576469 3.722644 4.838423 7.466343 22 C 7.026098 9.267982 4.866272 3.514997 8.056583 23 C 6.974636 9.138771 5.077312 2.599057 7.890132 24 C 6.188097 8.286430 4.238446 3.518980 7.095185 25 C 5.370817 7.513082 2.857851 4.842402 6.425485 26 C 4.015919 4.260297 4.406494 11.292298 4.595147 27 C 4.357121 4.244882 5.177650 11.458774 4.643465 28 C 5.441019 4.805714 6.533494 12.772642 5.489588 29 C 6.146220 5.338996 7.199747 13.859850 6.209499 30 C 5.909879 5.347051 6.670767 13.731481 6.172837 31 C 4.915250 4.833737 5.335848 12.512016 5.420292 32 H 2.098682 2.148337 6.199136 9.308880 1.081124 33 H 3.233184 2.146560 6.076086 12.095381 3.142761 34 H 3.103512 4.807769 1.935353 8.110822 4.177621 35 H 5.074638 6.119515 3.319222 10.937634 6.123051 36 H 6.743157 8.828074 3.347062 7.724360 8.051837 37 H 6.665100 8.908942 4.061583 5.644678 7.859531 38 H 7.842062 10.073339 5.828019 3.489051 8.843848 39 H 6.477235 8.428881 4.882405 3.496868 7.245706 40 H 5.005597 7.013501 2.507166 5.660650 6.025656 41 H 4.118137 4.243451 4.925905 10.649612 4.387970 42 H 7.088798 6.052756 8.276946 14.860440 7.027245 43 H 6.714954 6.067174 7.428440 14.642761 6.969667 44 H 3.253430 3.987907 4.074049 10.914775 4.125933 45 H 2.493455 4.192334 2.732672 9.157714 3.735572 46 H 5.545510 6.777827 2.968350 9.600900 6.505883 47 H 6.584117 7.818506 3.477072 10.546705 7.646998 48 H 6.031435 6.808019 4.165030 11.291147 6.877443 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304429 1.554896 0.000000 14 C 4.747897 2.550074 1.563652 0.000000 15 C 5.799655 3.915480 2.550960 1.532836 0.000000 16 C 5.398510 2.952453 2.506665 1.501467 2.481879 17 C 7.140161 4.729032 4.785195 3.914215 4.696115 18 C 6.566782 4.325358 4.233824 3.664263 4.351982 19 C 10.171122 8.883688 8.870235 8.898470 9.238500 20 C 7.241322 5.291169 5.235108 4.919499 5.471281 21 C 8.213256 6.310728 6.468123 6.131581 6.771473 22 C 9.070731 7.388476 7.531274 7.326594 7.879169 23 C 9.064330 7.594483 7.571077 7.521871 7.912131 24 C 8.188953 6.769799 6.549214 6.575184 6.837567 25 C 7.234782 5.578873 5.299034 5.214881 5.529984 26 C 3.193655 2.500479 1.520111 2.535430 3.005841 27 C 3.505098 3.549056 2.527361 3.634939 3.696354 28 C 4.156064 4.682149 3.803578 4.789652 4.712300 29 C 4.520890 5.038529 4.344057 5.137998 5.153574 30 C 4.277715 4.361768 3.843309 4.427350 4.681218 31 C 3.628488 3.091630 2.556931 3.118307 3.634348 32 H 3.125424 4.440466 5.149399 6.560985 7.512629 33 H 1.080963 2.858909 3.495241 4.821315 5.814978 34 H 4.215085 2.624962 1.921624 2.517526 3.105713 35 H 4.912252 2.757059 2.171608 1.093878 2.160373 36 H 8.063759 5.684315 5.844554 4.953085 5.701330 37 H 8.460711 6.448339 6.752528 6.297234 7.059286 38 H 9.903694 8.242353 8.490765 8.261739 8.867020 39 H 8.438251 7.243267 6.900575 7.053300 7.172281 40 H 6.698389 5.112604 4.592110 4.584440 4.738823 41 H 3.752562 3.784734 2.716776 3.877874 3.845722 42 H 5.346215 6.082846 5.428264 6.192955 6.127387 43 H 4.970923 5.045140 4.692797 5.099409 5.394484 44 H 2.759431 1.091476 2.191808 2.837806 4.246135 45 H 3.315835 1.091664 2.183757 2.738531 4.175295 46 H 5.931397 4.199250 2.760669 2.162457 1.092017 47 H 6.775603 4.719225 3.508384 2.175911 1.093365 48 H 5.770928 4.236016 2.811577 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227149 1.371366 0.000000 19 C 7.729401 6.613793 5.697000 0.000000 20 C 3.589495 2.535891 1.466911 4.230231 0.000000 21 C 4.716698 3.035305 2.501083 3.718919 1.401969 22 C 5.971254 4.412374 3.772084 2.452439 2.423553 23 C 6.315909 5.208359 4.266728 1.430294 2.799941 24 C 5.529657 4.940339 3.758781 2.454167 2.423153 25 C 4.145885 3.758127 2.480774 3.721213 1.401720 26 C 3.850958 6.218294 5.724578 10.232452 6.719662 27 C 4.874089 7.224580 6.535317 10.465979 7.335736 28 C 6.135481 8.524774 7.894780 11.802090 8.721275 29 C 6.577674 8.974818 8.533216 12.849033 9.512163 30 C 5.862144 8.191661 7.934903 12.668170 9.052218 31 C 4.509287 6.818783 6.572943 11.426631 7.716742 32 H 6.666087 7.780869 6.865173 8.555299 6.899664 33 H 5.689411 7.583677 7.137580 11.106014 7.960694 34 H 2.466944 4.186235 3.162091 7.043751 3.747571 35 H 2.120462 4.265973 4.329917 9.787331 5.693273 36 H 3.493606 1.080799 2.212813 6.609912 2.938536 37 H 4.822817 2.750456 2.726356 4.587241 2.160742 38 H 6.864134 5.083311 4.650562 2.668744 3.409638 39 H 6.173766 5.880453 4.631047 2.672236 3.408907 40 H 3.759171 4.020332 2.676327 4.599038 2.149701 41 H 4.895914 7.126614 6.261020 9.700381 6.873232 42 H 7.646486 10.046847 9.613997 13.866451 10.585832 43 H 6.503861 8.747540 8.633280 13.561165 9.826196 44 H 3.391119 5.110685 4.976072 9.816718 6.080110 45 H 2.538471 3.851532 3.471622 8.058883 4.408763 46 H 2.756605 4.809137 4.181312 8.533212 5.063860 47 H 2.706574 4.537340 4.425128 9.433686 5.599478 48 H 3.435130 5.729237 5.403267 10.203286 6.511351 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788946 2.426208 1.401182 0.000000 25 C 2.415480 2.790287 2.412741 1.386619 0.000000 26 C 7.977019 9.013350 8.974420 7.877947 6.674607 27 C 8.648577 9.548141 9.309262 8.102576 7.029148 28 C 10.034988 10.933489 10.671101 9.444821 8.397243 29 C 10.789571 11.789149 11.654616 10.482996 9.352387 30 C 10.266553 11.368467 11.397073 10.317809 9.095617 31 C 8.908474 10.036178 10.125528 9.096069 7.839941 32 H 7.636436 8.050543 7.777942 7.044375 6.575928 33 H 8.968291 9.908932 9.951134 9.050081 8.015854 34 H 5.061313 5.945760 5.793723 4.687371 3.507798 35 H 6.794957 8.062336 8.387432 7.527337 6.153517 36 H 2.941113 4.260866 5.276654 5.282327 4.283357 37 H 1.085933 2.137063 3.392379 3.874553 3.402946 38 H 2.151564 1.085309 2.155611 3.407124 3.875523 39 H 3.874242 3.407448 2.155030 1.085331 2.151523 40 H 3.395963 3.875020 3.398657 2.147653 1.084778 41 H 8.202564 8.985977 8.615182 7.357668 6.387591 42 H 11.868766 12.856209 12.693017 11.502149 10.394548 43 H 10.994075 12.148836 12.261189 11.227829 9.972287 44 H 7.022202 8.176171 8.500482 7.740548 6.513636 45 H 5.322931 6.427573 6.748092 6.051901 4.866641 46 H 6.428983 7.407070 7.270038 6.100104 4.873019 47 H 6.816224 7.962895 8.093222 7.105979 5.795371 48 H 7.825841 8.918710 8.900975 7.775086 6.498168 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396328 2.383403 2.729630 2.396938 1.386205 32 H 5.571841 5.487287 6.306159 7.116083 7.182124 33 H 2.989393 3.377119 3.751206 3.807286 3.456338 34 H 3.193785 3.607894 4.995351 5.875804 5.633261 35 H 2.757308 4.045227 5.007564 5.056795 4.096111 36 H 7.272353 8.299843 9.595386 10.015264 9.187499 37 H 8.271099 9.083866 10.455983 11.095302 10.447579 38 H 9.987133 10.564776 11.950465 12.776832 12.311977 39 H 8.111197 8.150919 9.439220 10.570846 10.547571 40 H 5.867206 6.110404 7.457333 8.459880 8.291786 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711099 3.937648 4.861639 4.910549 3.989980 45 H 3.451618 4.469067 5.685093 6.099253 5.399208 46 H 3.329327 3.690755 4.799106 5.505107 5.269612 47 H 4.014943 4.757333 5.694854 6.019838 5.451281 48 H 2.667966 3.212435 3.980565 4.301680 3.905950 31 32 33 34 35 31 C 0.000000 32 H 6.463119 0.000000 33 H 3.022524 4.157387 0.000000 34 H 4.431277 4.800395 4.800453 0.000000 35 H 2.815101 7.094861 4.787310 3.515916 0.000000 36 H 7.816847 8.576304 8.518184 5.223387 5.213519 37 H 9.067181 8.098214 9.156466 5.586948 6.807438 38 H 10.965836 8.791412 10.750039 6.966125 8.935975 39 H 9.402834 7.105269 9.316546 4.983722 8.067041 40 H 7.093044 6.251851 7.430227 2.742103 5.604567 41 H 3.370407 5.086084 3.914585 3.164249 4.529037 42 H 3.392303 7.889272 4.569468 6.930117 6.067437 43 H 2.136292 7.998582 4.032693 6.554408 4.565082 44 H 2.767157 5.160408 2.733463 3.624375 2.602127 45 H 4.082684 4.580744 3.813225 2.537368 3.037194 46 H 4.264755 7.234216 6.100375 2.667681 3.062574 47 H 4.444926 8.479157 6.765151 3.926407 2.525891 48 H 3.092687 7.761433 5.618124 3.760851 2.483261 36 37 38 39 40 36 H 0.000000 37 H 2.330936 0.000000 38 H 4.731260 2.467763 0.000000 39 H 6.296241 4.959789 4.299592 0.000000 40 H 4.746751 4.296724 4.960276 2.483302 0.000000 41 H 8.201788 8.749646 10.023583 7.304052 5.427327 42 H 11.083712 12.179872 13.847992 11.548608 9.482813 43 H 9.694133 11.090950 13.061077 11.510151 9.209324 44 H 5.999890 7.019476 8.977000 8.267603 6.086696 45 H 4.752707 5.404007 7.238340 6.643220 4.579241 46 H 5.825096 6.874968 8.440276 6.319463 3.974217 47 H 5.436665 7.019882 8.906564 7.510558 5.108701 48 H 6.733924 8.116915 9.917138 8.031345 5.642340 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423706 5.905355 4.471908 0.000000 45 H 4.544723 7.154070 6.047154 1.775763 0.000000 46 H 3.528949 6.471853 6.104941 4.763977 4.384953 47 H 4.924639 6.946431 6.032977 4.946439 4.832046 48 H 3.565917 5.209342 4.607650 4.432763 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342932 0.0740216 0.0660835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0467172279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9923513493 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001257 -0.000009284 0.000004775 2 9 -0.000000675 -0.000001000 0.000000622 3 9 -0.000000613 0.000001487 0.000001877 4 8 -0.000002381 -0.000005371 0.000001656 5 7 -0.000002583 0.000000217 0.000000756 6 7 -0.000000036 -0.000001580 0.000000687 7 7 -0.000002855 -0.000000050 0.000000851 8 7 0.000002086 -0.000001310 -0.000000568 9 7 -0.009857985 0.005781097 -0.008823581 10 6 -0.000000406 0.000000718 0.000001426 11 6 -0.000000463 0.000002456 0.000000222 12 6 0.000000603 0.000000044 0.000000237 13 6 0.000002809 -0.000000275 -0.000000640 14 6 -0.000000221 -0.000002106 -0.000002619 15 6 -0.000002809 -0.000001386 -0.000000395 16 6 0.000008006 -0.000001138 0.000000041 17 6 -0.000007080 0.000004465 0.000001650 18 6 0.000011219 -0.000004973 0.000000766 19 6 0.009591526 -0.005624934 0.008587447 20 6 -0.000025794 0.000014320 -0.000023396 21 6 0.000019400 -0.000019314 0.000041576 22 6 -0.000128700 0.000059570 0.000057353 23 6 0.000314367 -0.000184344 0.000283017 24 6 0.000024350 0.000002704 -0.000151471 25 6 0.000042538 -0.000016722 0.000015025 26 6 0.000000365 0.000000760 -0.000000377 27 6 0.000000858 0.000000010 0.000000591 28 6 0.000002732 0.000000317 -0.000000675 29 6 0.000000279 0.000000523 0.000000327 30 6 0.000000650 -0.000000112 -0.000000179 31 6 0.000000748 -0.000000346 -0.000000640 32 1 -0.000001264 0.000001180 0.000001258 33 1 -0.000000779 0.000000638 0.000000533 34 1 0.000003555 0.000005427 -0.000002026 35 1 0.000001928 0.000002882 0.000001281 36 1 -0.000001422 -0.000000307 0.000000094 37 1 0.000002467 -0.000003736 0.000003494 38 1 0.000001920 -0.000001323 -0.000005216 39 1 -0.000003588 0.000002146 0.000004366 40 1 0.000004439 -0.000002200 0.000001947 41 1 0.000000990 0.000000955 0.000000122 42 1 0.000000868 0.000000565 0.000000315 43 1 0.000000384 -0.000000221 -0.000000223 44 1 -0.000000602 -0.000000705 -0.000001367 45 1 -0.000001065 0.000001284 0.000000608 46 1 0.000001087 -0.000000202 -0.000000444 47 1 0.000000988 -0.000000876 -0.000001475 48 1 0.000001416 0.000000048 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009857985 RMS 0.001679337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437901 RMS 0.000895799 Search for a local minimum. Step number 247 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313809 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14717 -0.00000 0.00000 -0.00001 -0.00001 2.14716 A41 2.15490 0.00000 0.00000 0.00001 0.00001 2.15491 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99050 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10487 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09721 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10446 -0.00000 0.00000 -0.00000 -0.00000 -3.10447 D5 1.19012 -0.00000 0.00000 -0.00001 -0.00001 1.19011 D6 -0.92796 -0.00000 0.00000 -0.00001 -0.00001 -0.92797 D7 -3.03145 -0.00000 0.00000 -0.00001 -0.00001 -3.03146 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58756 0.00000 0.00000 0.00000 0.00000 -1.58755 D15 2.55546 0.00000 0.00000 0.00000 0.00000 2.55547 D16 0.50320 0.00000 0.00000 0.00000 0.00000 0.50320 D17 1.42474 0.00000 0.00000 0.00000 0.00000 1.42474 D18 -0.71542 0.00000 0.00000 0.00000 0.00000 -0.71542 D19 -2.76769 0.00000 0.00000 0.00000 0.00000 -2.76768 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02287 D44 1.04244 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99815 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00001 0.00001 3.09740 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10008 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33701 0.00000 0.00000 0.00002 0.00002 2.33703 D64 -0.80225 0.00000 0.00000 0.00001 0.00001 -0.80224 D65 -1.81445 0.00001 0.00000 0.00002 0.00002 -1.81443 D66 1.32947 0.00000 0.00000 0.00001 0.00001 1.32948 D67 0.27445 0.00000 0.00000 0.00002 0.00002 0.27447 D68 -2.86481 0.00000 0.00000 0.00001 0.00001 -2.86480 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09582 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84751 0.00001 0.00000 0.00002 0.00002 2.84752 D74 -0.29355 0.00001 0.00000 0.00002 0.00002 -0.29353 D75 -0.30884 0.00001 0.00000 0.00002 0.00002 -0.30882 D76 2.83330 0.00001 0.00000 0.00002 0.00002 2.83331 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03497 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033039 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997915 7.961321 6.676885 2 9 0 -2.063451 10.764333 2.813023 3 9 0 2.428266 9.543304 0.019508 4 8 0 1.047418 8.399165 4.456438 5 7 0 1.089140 11.116101 5.117644 6 7 0 2.052017 10.814510 6.012564 7 7 0 2.795678 12.356236 4.528922 8 7 0 -0.522255 7.364954 6.469279 9 7 0 3.799377 4.343353 11.942434 10 6 0 3.049042 11.586249 5.618323 11 6 0 1.553725 12.025665 4.237726 12 6 0 -0.155923 10.396283 5.119397 13 6 0 -0.093567 9.161772 4.176105 14 6 0 -1.385913 8.298955 4.350480 15 6 0 -1.354067 7.072878 3.431074 16 6 0 -1.511430 7.857983 5.780233 17 6 0 -2.202830 7.294988 8.044503 18 6 0 -0.884918 7.047063 7.757607 19 6 0 3.019462 4.800719 11.244283 20 6 0 0.116472 6.480631 8.667611 21 6 0 -0.086019 6.464087 10.054856 22 6 0 0.860718 5.912246 10.902947 23 6 0 2.040260 5.370469 10.372358 24 6 0 2.257895 5.392833 8.988158 25 6 0 1.302484 5.943776 8.147824 26 6 0 0.035833 9.647301 2.741444 27 6 0 1.180481 9.352348 2.001697 28 6 0 1.317504 9.841231 0.709922 29 6 0 0.344331 10.630015 0.111218 30 6 0 -0.802755 10.931916 0.839248 31 6 0 -0.936555 10.439892 2.128267 32 1 0 3.994454 11.598405 6.142609 33 1 0 0.957761 12.408554 3.421206 34 1 0 0.911113 8.008054 5.338940 35 1 0 -2.250460 8.920888 4.100822 36 1 0 -2.741168 7.099266 8.961027 37 1 0 -0.982548 6.906706 10.478608 38 1 0 0.702914 5.904448 11.976684 39 1 0 3.174165 4.975927 8.582499 40 1 0 1.462905 5.958662 7.075079 41 1 0 1.963259 8.752340 2.449043 42 1 0 0.488712 10.996734 -0.899314 43 1 0 -1.595907 11.543767 0.422261 44 1 0 -0.965987 11.065348 4.823645 45 1 0 -0.324283 10.071447 6.147923 46 1 0 -0.460831 6.479316 3.636783 47 1 0 -2.237471 6.447818 3.587104 48 1 0 -1.328491 7.382752 2.383063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864106 0.000000 3 F 8.733085 5.428642 0.000000 4 O 4.635387 4.239379 4.785618 0.000000 5 N 5.393319 3.920950 5.500721 2.796548 0.000000 6 N 5.838135 5.213123 6.137934 3.043787 1.348693 7 N 7.582529 5.393477 5.327513 4.326671 2.190160 8 N 2.554926 5.224870 7.419590 2.754087 4.300537 9 N 9.328391 12.607453 13.079587 8.947795 9.989658 10 C 7.129259 5.889213 5.992138 3.938779 2.076760 11 C 6.571592 4.087138 4.971951 3.668200 1.348110 12 C 4.053607 3.015540 5.780525 2.424051 1.438166 13 C 4.016244 2.882123 4.876731 1.400715 2.470768 14 C 2.850387 2.983440 5.903701 2.437698 3.827629 15 C 3.745244 3.809469 5.661080 2.928744 5.016118 16 C 1.739052 4.189980 7.179656 2.931384 4.221058 17 C 1.716549 6.278866 9.534281 4.965635 5.831336 18 C 2.543341 6.297297 8.779896 4.057070 5.236734 19 C 8.188978 11.510292 12.199884 7.931747 9.008102 20 C 3.981814 7.574851 9.461186 4.720319 5.919117 21 C 4.704417 8.651387 10.794045 6.030878 6.884643 22 C 6.078434 9.876253 11.579768 6.912098 7.784730 23 C 6.764041 10.152722 11.168912 6.719884 7.844039 24 C 6.289885 9.255232 9.883931 5.571334 7.007329 25 C 4.972684 7.938979 8.960664 4.440757 5.998371 26 C 5.247270 2.379049 3.625395 2.349968 2.985491 27 C 6.422720 3.629744 2.350001 2.636668 3.581661 28 C 7.600101 4.087298 1.341352 4.023541 4.594067 29 C 7.835848 3.621492 2.352049 4.934771 5.084813 30 C 6.908051 2.348026 3.611055 4.787696 4.681652 31 C 5.575162 1.357956 4.070965 3.677104 3.673836 32 H 7.899813 6.962760 6.645957 4.665119 3.118336 33 H 6.784150 3.493003 4.684398 4.141853 2.136726 34 H 4.131922 4.777589 5.740653 0.974862 3.120997 35 H 2.848782 2.256477 6.239792 3.357776 4.123812 36 H 2.454865 7.189573 10.613534 6.027805 6.751134 37 H 4.430239 8.649325 11.312739 6.527995 7.123962 38 H 6.783416 10.735173 12.617137 7.930725 8.623047 39 H 7.116075 9.706962 9.733556 5.767668 7.352163 40 H 4.905927 7.327672 7.972619 3.603604 5.529053 41 H 6.566095 4.516081 2.597016 2.234532 3.670542 42 H 8.875195 4.510986 2.592019 5.978595 6.048020 43 H 7.343014 2.557705 4.511988 5.757628 5.425771 44 H 4.147072 2.310333 6.075961 3.361127 2.076670 45 H 3.446845 3.824442 6.738911 2.745763 2.037288 46 H 4.227925 4.648477 5.551538 2.575358 5.108340 47 H 3.523594 4.388825 6.639192 3.918418 5.933108 48 H 4.643127 3.487136 4.936354 3.313144 5.221185 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328383 6.299727 0.000000 9 N 8.949441 10.962385 7.600132 0.000000 10 C 1.321009 1.357891 5.594428 9.644529 0.000000 11 C 2.205730 1.317770 5.568820 11.109609 2.082092 12 C 2.418193 3.591939 3.338463 9.941640 3.454959 13 C 3.272255 4.321668 2.944652 9.934186 4.223040 14 C 4.572735 5.829158 2.471350 10.008586 5.664147 15 C 5.680256 6.807315 3.163528 10.317536 6.673976 16 C 4.636074 6.352263 1.302431 8.861716 5.892715 17 C 5.883837 7.934773 2.304465 7.741608 7.203015 18 C 5.085708 7.222085 1.375634 6.838527 6.376268 19 C 8.029478 10.110984 6.474545 1.142307 8.814517 20 C 5.438577 7.670048 2.454112 5.371798 6.630646 21 C 6.311696 8.576570 3.722664 4.812148 7.466457 22 C 7.026182 9.268079 4.866250 3.489653 8.056695 23 C 6.974635 9.138783 5.077252 2.571886 7.890147 24 C 6.187982 8.286312 4.238307 3.493612 7.095076 25 C 5.370771 7.513037 2.857785 4.816108 6.425445 26 C 4.015918 4.260300 4.406508 11.267402 4.595147 27 C 4.357126 4.244888 5.177676 11.435336 4.643471 28 C 5.441028 4.805727 6.533517 12.749733 5.489600 29 C 6.146227 5.339012 7.199759 13.836081 6.209513 30 C 5.909882 5.347065 6.670768 13.706551 6.172848 31 C 4.915248 4.833745 5.335847 12.486581 5.420296 32 H 2.098682 2.148339 6.199152 9.290415 1.081124 33 H 3.233189 2.146558 6.076109 12.072017 3.142764 34 H 3.103486 4.807744 1.935404 8.085681 4.177592 35 H 5.074631 6.119510 3.319218 10.910786 6.123045 36 H 6.743226 8.828134 3.347084 7.698219 8.051907 37 H 6.665213 8.909048 4.061598 5.619642 7.859657 38 H 7.842163 10.073450 5.828004 3.467892 8.843977 39 H 6.477101 8.428743 4.882282 3.475659 7.245575 40 H 5.005521 7.013427 2.507093 5.635554 6.025587 41 H 4.118143 4.243452 4.925944 10.627087 4.387973 42 H 7.088807 6.052775 8.276958 14.837065 7.027262 43 H 6.714957 6.067190 7.428434 14.617436 6.969678 44 H 3.253429 3.987904 4.074055 10.889035 4.125931 45 H 2.493445 4.192324 2.732685 9.131922 3.735562 46 H 5.545507 6.777828 2.968360 9.575780 6.505880 47 H 6.584115 7.818505 3.477073 10.520640 7.646996 48 H 6.031423 6.808012 4.165032 11.265636 6.877433 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304429 1.554897 0.000000 14 C 4.747900 2.550078 1.563656 0.000000 15 C 5.799660 3.915483 2.550963 1.532836 0.000000 16 C 5.398526 2.952469 2.506677 1.501468 2.481875 17 C 7.140208 4.729071 4.785225 3.914219 4.696111 18 C 6.566813 4.325375 4.233838 3.664253 4.351971 19 C 10.170549 8.882997 8.869547 8.897725 9.237786 20 C 7.241339 5.291159 5.235099 4.919460 5.471249 21 C 8.213338 6.310769 6.468174 6.131588 6.771489 22 C 9.070796 7.388478 7.531300 7.326565 7.879164 23 C 9.064330 7.594448 7.571047 7.521816 7.912084 24 C 8.188829 6.769663 6.549055 6.575024 6.837397 25 C 7.234733 5.578812 5.298963 5.214803 5.529907 26 C 3.193662 2.500481 1.520110 2.535428 3.005838 27 C 3.505105 3.549060 2.527364 3.634941 3.696355 28 C 4.156074 4.682150 3.803578 4.789649 4.712296 29 C 4.520901 5.038526 4.344053 5.137989 5.153564 30 C 4.277726 4.361762 3.843303 4.427336 4.681206 31 C 3.628497 3.091625 2.556924 3.118294 3.634337 32 H 3.125426 4.440460 5.149392 6.560979 7.512623 33 H 1.080964 2.858912 3.495248 4.821324 5.814988 34 H 4.215071 2.624958 1.921622 2.517540 3.105729 35 H 4.912252 2.757059 2.171608 1.093879 2.160376 36 H 8.063813 5.684359 5.844587 4.953091 5.701326 37 H 8.460794 6.448380 6.752566 6.297223 7.059276 38 H 9.903770 8.242365 8.490793 8.261710 8.867009 39 H 8.438110 7.243123 6.900412 7.053143 7.172118 40 H 6.698309 5.112512 4.592011 4.584341 4.738732 41 H 3.752567 3.784742 2.716783 3.877883 3.845729 42 H 5.346226 6.082843 5.428261 6.192945 6.127376 43 H 4.970933 5.045132 4.692789 5.099392 5.394469 44 H 2.759431 1.091476 2.191808 2.837808 4.246137 45 H 3.315831 1.091664 2.183759 2.738538 4.175302 46 H 5.931404 4.199255 2.760674 2.162458 1.092017 47 H 6.775608 4.719232 3.508390 2.175915 1.093366 48 H 5.770926 4.236013 2.811574 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227132 1.371374 0.000000 19 C 7.728627 6.613040 5.696240 0.000000 20 C 3.589445 2.535863 1.466879 4.229502 0.000000 21 C 4.716688 3.035260 2.501091 3.718272 1.402043 22 C 5.971195 4.412256 3.772031 2.451975 2.423569 23 C 6.315840 5.208310 4.266680 1.429582 2.799925 24 C 5.529516 4.940318 3.758723 2.453708 2.423168 25 C 4.145816 3.758148 2.480774 3.720571 1.401791 26 C 3.850963 6.218313 5.724588 10.231796 6.719654 27 C 4.874100 7.224613 6.535343 10.465399 7.335754 28 C 6.135486 8.524798 7.894802 11.801533 8.721291 29 C 6.577670 8.974823 8.533221 12.848430 9.512159 30 C 5.862135 8.191652 7.934893 12.667505 9.052193 31 C 4.509278 6.818777 6.572931 11.425939 7.716711 32 H 6.666096 7.780934 6.865217 8.554894 6.899710 33 H 5.689430 7.583718 7.137607 11.105418 7.960704 34 H 2.466977 4.186309 3.162149 7.043096 3.747603 35 H 2.120461 4.265963 4.329897 9.786568 5.693223 36 H 3.493616 1.080801 2.212828 6.609193 2.938521 37 H 4.822797 2.750403 2.726367 4.586668 2.160808 38 H 6.864082 5.083207 4.650526 2.668525 3.409672 39 H 6.173633 5.880439 4.631005 2.672026 3.408939 40 H 3.759084 4.020343 2.676328 4.598473 2.149765 41 H 4.895934 7.126665 6.261065 9.699852 6.873273 42 H 7.646481 10.046850 9.614002 13.865866 10.585831 43 H 6.503845 8.747517 8.633258 13.560475 9.826158 44 H 3.391130 5.110707 4.976075 9.816006 6.080084 45 H 2.538492 3.851582 3.471641 8.058169 4.408748 46 H 2.756603 4.809145 4.181313 8.532537 5.063844 47 H 2.706569 4.537324 4.425109 9.432957 5.599436 48 H 3.435124 5.729230 5.403255 10.202588 6.511320 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789151 2.426584 1.401384 0.000000 25 C 2.415665 2.790494 2.412788 1.386545 0.000000 26 C 7.977073 9.013390 8.974400 7.877784 6.674537 27 C 8.648667 9.548236 9.309273 8.102420 7.029091 28 C 10.035077 10.933587 10.671118 9.444668 8.397188 29 C 10.789629 11.789208 11.654613 10.482836 9.352322 30 C 10.266579 11.368477 11.397045 10.317643 9.095541 31 C 8.908493 10.036173 10.125488 9.095900 7.839861 32 H 7.636567 8.050685 7.777972 7.044282 6.575896 33 H 8.968360 9.908980 9.951129 9.049953 8.015804 34 H 5.061420 5.945850 5.793715 4.687216 3.507741 35 H 6.794939 8.062274 8.387367 7.527183 6.153441 36 H 2.941042 4.260710 5.276613 5.282355 4.283407 37 H 1.085929 2.136971 3.392445 3.874754 3.403110 38 H 2.151519 1.085299 2.155804 3.407492 3.875719 39 H 3.874436 3.407816 2.155226 1.085321 2.151480 40 H 3.396129 3.875223 3.398729 2.147566 1.084775 41 H 8.202685 8.986113 8.615214 7.357522 6.387548 42 H 11.868827 12.856274 12.693020 11.501991 10.394485 43 H 10.994080 12.148819 12.261148 11.227660 9.972206 44 H 7.022216 8.176138 8.500435 7.740413 6.513572 45 H 5.322963 6.427553 6.748045 6.051777 4.866584 46 H 6.429027 7.407105 7.270005 6.099929 4.872944 47 H 6.816218 7.962862 8.093166 7.105821 5.795301 48 H 7.825861 8.918714 8.900933 7.774909 6.498088 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571841 5.487292 6.306172 7.116099 7.182135 33 H 2.989406 3.377130 3.751216 3.807298 3.456354 34 H 3.193779 3.607891 4.995347 5.875798 5.633253 35 H 2.757303 4.045224 5.007554 5.056777 4.096090 36 H 7.272373 8.299878 9.595411 10.015269 9.187488 37 H 8.271134 9.083935 10.456045 11.095333 10.447579 38 H 9.987171 10.564869 11.950561 12.776887 12.311984 39 H 8.111029 8.150755 9.439059 10.570680 10.547400 40 H 5.867110 6.110325 7.457259 8.459794 8.291687 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711099 3.937649 4.861636 4.910542 3.989971 45 H 3.451620 4.469073 5.685096 6.099250 5.399201 46 H 3.329329 3.690762 4.799110 5.505106 5.269607 47 H 4.014940 4.757332 5.694846 6.019822 5.451263 48 H 2.667957 3.212427 3.980553 4.301666 3.905935 31 32 33 34 35 31 C 0.000000 32 H 6.463122 0.000000 33 H 3.022541 4.157389 0.000000 34 H 4.431267 4.800364 4.800446 0.000000 35 H 2.815082 7.094854 4.787314 3.515928 0.000000 36 H 7.816841 8.576382 8.518229 5.223463 5.213510 37 H 9.067177 8.098362 9.156531 5.587048 6.807399 38 H 10.965830 8.791576 10.750096 6.966215 8.935913 39 H 9.402662 7.105150 9.316402 4.983561 8.066890 40 H 7.092938 6.251795 7.430146 2.742018 5.604469 41 H 3.370408 5.086086 3.914591 3.164250 4.529041 42 H 3.392302 7.889292 4.569479 6.930111 6.067418 43 H 2.136292 7.998594 4.032709 6.554399 4.565057 44 H 2.767150 5.160406 2.733468 3.624373 2.602125 45 H 4.082678 4.580733 3.813226 2.537370 3.037198 46 H 4.264749 7.234211 6.100388 2.667698 3.062577 47 H 4.444912 8.479154 6.765162 3.926430 2.525896 48 H 3.092674 7.761421 5.618129 3.760856 2.483261 36 37 38 39 40 36 H 0.000000 37 H 2.330853 0.000000 38 H 4.731118 2.467698 0.000000 39 H 6.296270 4.959980 4.299968 0.000000 40 H 4.746789 4.296863 4.960469 2.483243 0.000000 41 H 8.201843 8.749746 10.023717 7.303895 5.427265 42 H 11.083713 12.179903 13.848053 11.548444 9.482730 43 H 9.694108 11.090926 13.061056 11.509978 9.209219 44 H 5.999917 7.019486 8.976975 8.267460 6.086601 45 H 4.752762 5.404047 7.238333 6.643089 4.579155 46 H 5.825105 6.874985 8.440304 6.319295 3.974132 47 H 5.436648 7.019846 8.906524 7.510409 5.108623 48 H 6.733916 8.116905 9.917134 8.031173 5.642246 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423711 5.905346 4.471897 0.000000 45 H 4.544734 7.154067 6.047145 1.775764 0.000000 46 H 3.528963 6.471852 6.104933 4.763980 4.384960 47 H 4.924646 6.946413 6.032954 4.946442 4.832057 48 H 3.565914 5.209327 4.607635 4.432760 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772242 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344397 0.0740758 0.0661362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9331905676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8788437450 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000230 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002476 0.000006532 -0.000028322 2 9 0.000002185 0.000000890 -0.000004340 3 9 0.000007256 -0.000000180 -0.000003850 4 8 0.000002219 0.000004999 -0.000012524 5 7 0.000004497 0.000002687 0.000001749 6 7 -0.000001195 0.000003220 -0.000004197 7 7 0.000005663 0.000004040 0.000001159 8 7 -0.000005746 0.000011476 0.000003809 9 7 0.035486915 -0.020805183 0.031762325 10 6 -0.000003283 0.000001193 -0.000000901 11 6 -0.000004203 -0.000003138 0.000004429 12 6 -0.000005659 -0.000003817 0.000002087 13 6 -0.000001819 -0.000009636 0.000001716 14 6 0.000001353 -0.000005643 -0.000000010 15 6 -0.000000920 0.000004253 -0.000003551 16 6 -0.000023869 0.000007311 -0.000000487 17 6 0.000028279 -0.000007892 -0.000005477 18 6 -0.000042126 0.000007988 -0.000007119 19 6 -0.034530447 0.020248233 -0.030907827 20 6 0.000093170 -0.000048906 0.000083858 21 6 -0.000078890 0.000052984 -0.000152684 22 6 0.000461094 -0.000213907 -0.000206605 23 6 -0.001132855 0.000663650 -0.001017787 24 6 -0.000087376 -0.000008667 0.000546415 25 6 -0.000144984 0.000076763 -0.000052278 26 6 0.000003579 0.000001227 0.000002832 27 6 -0.000000437 0.000001994 -0.000000988 28 6 -0.000005964 0.000002336 0.000004207 29 6 0.000002188 -0.000000073 -0.000000465 30 6 -0.000000405 0.000000358 0.000000145 31 6 -0.000001879 -0.000000137 0.000001178 32 1 -0.000001028 0.000001209 0.000001174 33 1 -0.000000935 -0.000000011 0.000000760 34 1 -0.000005533 -0.000005348 0.000014551 35 1 0.000002448 0.000001426 0.000001121 36 1 0.000003225 -0.000001704 -0.000003890 37 1 -0.000013640 0.000006799 -0.000014426 38 1 -0.000011188 0.000002328 0.000018191 39 1 0.000014691 -0.000004102 -0.000013660 40 1 -0.000014692 0.000006815 -0.000006582 41 1 -0.000000035 0.000000564 0.000001788 42 1 0.000000877 0.000000622 -0.000000001 43 1 0.000000201 -0.000000168 -0.000000374 44 1 0.000000118 -0.000000308 -0.000000947 45 1 -0.000002259 -0.000001718 -0.000001618 46 1 0.000000934 -0.000000337 0.000000767 47 1 0.000001264 0.000000567 0.000000446 48 1 0.000001685 -0.000001588 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035486915 RMS 0.006045035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971478 RMS 0.003224567 Search for a local minimum. Step number 248 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14716 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15491 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24379 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07658 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10487 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14029 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10447 0.00000 0.00000 0.00000 0.00000 -3.10447 D5 1.19011 0.00000 0.00000 0.00000 0.00000 1.19011 D6 -0.92797 0.00000 0.00000 0.00000 0.00000 -0.92797 D7 -3.03146 -0.00000 0.00000 -0.00000 -0.00000 -3.03146 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58755 0.00000 0.00000 0.00000 0.00000 -1.58755 D15 2.55547 0.00000 0.00000 0.00000 0.00000 2.55547 D16 0.50320 0.00000 0.00000 0.00000 0.00000 0.50320 D17 1.42474 0.00000 0.00000 0.00000 0.00000 1.42474 D18 -0.71542 0.00000 0.00000 0.00000 0.00000 -0.71542 D19 -2.76768 0.00000 0.00000 0.00000 0.00000 -2.76768 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00797 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02287 0.00000 0.00000 0.00000 0.00000 -1.02287 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09740 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33703 0.00001 0.00000 0.00001 0.00001 2.33703 D64 -0.80224 0.00001 0.00000 0.00001 0.00001 -0.80224 D65 -1.81443 0.00000 0.00000 0.00000 0.00000 -1.81443 D66 1.32948 0.00000 0.00000 0.00000 0.00000 1.32949 D67 0.27447 0.00000 0.00000 0.00000 0.00000 0.27447 D68 -2.86480 0.00001 0.00000 0.00001 0.00001 -2.86480 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84752 -0.00000 0.00000 -0.00000 -0.00000 2.84752 D74 -0.29353 -0.00000 0.00000 -0.00000 -0.00000 -0.29353 D75 -0.30882 0.00000 0.00000 0.00000 0.00000 -0.30882 D76 2.83331 0.00000 0.00000 0.00000 0.00000 2.83331 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998470 7.961775 6.676268 2 9 0 -2.063523 10.764728 2.812430 3 9 0 2.428364 9.543359 0.019333 4 8 0 1.047036 8.399336 4.456139 5 7 0 1.088894 11.116278 5.117335 6 7 0 2.051680 10.814630 6.012331 7 7 0 2.795563 12.356301 4.528742 8 7 0 -0.522836 7.365261 6.468846 9 7 0 3.816870 4.332562 11.958947 10 6 0 3.048787 11.586303 5.618167 11 6 0 1.553610 12.025807 4.237450 12 6 0 -0.156220 10.396542 5.118987 13 6 0 -0.093870 9.162023 4.175706 14 6 0 -1.386286 8.299296 4.349977 15 6 0 -1.354447 7.073214 3.430579 16 6 0 -1.511939 7.858344 5.779725 17 6 0 -2.203501 7.295396 8.043949 18 6 0 -0.885590 7.047392 7.757157 19 6 0 3.018955 4.800555 11.244573 20 6 0 0.115730 6.480898 8.667251 21 6 0 -0.086794 6.464350 10.054417 22 6 0 0.859962 5.912411 10.902548 23 6 0 2.039353 5.370635 10.372146 24 6 0 2.257025 5.392988 8.988156 25 6 0 1.301706 5.943986 8.147632 26 6 0 0.035688 9.647540 2.741055 27 6 0 1.180380 9.352503 2.001411 28 6 0 1.317557 9.841370 0.709646 29 6 0 0.344497 10.630220 0.110849 30 6 0 -0.802634 10.932208 0.838774 31 6 0 -0.936588 10.440199 2.127784 32 1 0 3.994158 11.598400 6.142530 33 1 0 0.957735 12.408729 3.420881 34 1 0 0.910622 8.008237 5.338638 35 1 0 -2.250772 8.921283 4.100247 36 1 0 -2.741911 7.099711 8.960436 37 1 0 -0.983318 6.907013 10.478143 38 1 0 0.702098 5.904622 11.976287 39 1 0 3.173314 4.976021 8.582576 40 1 0 1.462240 5.958836 7.074901 41 1 0 1.963074 8.752441 2.448832 42 1 0 0.488996 10.996924 -0.899672 43 1 0 -1.595704 11.544114 0.421712 44 1 0 -0.966213 11.065661 4.823164 45 1 0 -0.324691 10.071719 6.147499 46 1 0 -0.461267 6.479594 3.636362 47 1 0 -2.237906 6.448214 3.586544 48 1 0 -1.328768 7.383079 2.382566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864147 0.000000 3 F 8.733082 5.428644 0.000000 4 O 4.635359 4.239391 4.785614 0.000000 5 N 5.393303 3.920958 5.500716 2.796552 0.000000 6 N 5.838118 5.213133 6.137919 3.043795 1.348691 7 N 7.582516 5.393473 5.327500 4.326683 2.190163 8 N 2.554920 5.224890 7.419563 2.754052 4.300510 9 N 9.355573 12.633707 13.100944 8.972333 10.013406 10 C 7.129243 5.889215 5.992119 3.938791 2.076760 11 C 6.571577 4.087132 4.971947 3.668205 1.348109 12 C 4.053591 3.015555 5.780525 2.424051 1.438170 13 C 4.016231 2.882138 4.876732 1.400714 2.470771 14 C 2.850384 2.983464 5.903704 2.437690 3.827629 15 C 3.745244 3.809485 5.661085 2.928737 5.016118 16 C 1.739041 4.190006 7.179650 2.931366 4.221046 17 C 1.716563 6.278906 9.534253 4.965587 5.831302 18 C 2.543360 6.297336 8.779867 4.057033 5.236706 19 C 8.189758 11.511038 12.200369 7.932372 9.008693 20 C 3.981866 7.574912 9.461154 4.720297 5.919097 21 C 4.704469 8.651422 10.793944 6.030793 6.884582 22 C 6.078555 9.876323 11.579639 6.912018 7.784686 23 C 6.764110 10.152790 11.168872 6.719886 7.844032 24 C 6.289970 9.255394 9.884064 5.571479 7.007413 25 C 4.972716 7.939062 8.960697 4.440802 5.998383 26 C 5.247268 2.379052 3.625400 2.349969 2.985489 27 C 6.422710 3.629743 2.350005 2.636664 3.581655 28 C 7.600102 4.087296 1.341356 4.023537 4.594061 29 C 7.835864 3.621490 2.352051 4.934769 5.084808 30 C 6.908076 2.348022 3.611057 4.787698 4.681650 31 C 5.575182 1.357954 4.070969 3.677108 3.673837 32 H 7.899795 6.962763 6.645934 4.665131 3.118336 33 H 6.784136 3.492986 4.684402 4.141855 2.136724 34 H 4.131878 4.777605 5.740657 0.974870 3.121005 35 H 2.848788 2.256508 6.239804 3.357771 4.123814 36 H 2.454873 7.189613 10.613504 6.027755 6.751097 37 H 4.430306 8.649391 11.312674 6.527932 7.123920 38 H 6.783530 10.735249 12.617018 7.930650 8.623004 39 H 7.116155 9.707120 9.733686 5.767809 7.352242 40 H 4.905976 7.327773 7.972656 3.603658 5.529074 41 H 6.566072 4.516081 2.597019 2.234523 3.670534 42 H 8.875213 4.510982 2.592020 5.978593 6.048015 43 H 7.343050 2.557700 4.511990 5.757631 5.425771 44 H 4.147068 2.310347 6.075965 3.361126 2.076672 45 H 3.446819 3.824459 6.738909 2.745760 2.037294 46 H 4.227918 4.648490 5.551533 2.575349 5.108338 47 H 3.523595 4.388844 6.639200 3.918407 5.933105 48 H 4.643132 3.487147 4.936367 3.313145 5.221190 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328359 6.299703 0.000000 9 N 8.971919 10.983232 7.627026 0.000000 10 C 1.321009 1.357890 5.594403 9.664999 0.000000 11 C 2.205725 1.317773 5.568792 11.132379 2.082089 12 C 2.418199 3.591945 3.338441 9.967063 3.454965 13 C 3.272260 4.321674 2.944632 9.959739 4.223046 14 C 4.572738 5.829160 2.471350 10.035149 5.664149 15 C 5.680260 6.807317 3.163532 10.343440 6.673979 16 C 4.636067 6.352255 1.302437 8.888764 5.892707 17 C 5.883795 7.934739 2.304444 7.768556 7.202974 18 C 5.085672 7.222054 1.375637 6.865746 6.376230 19 C 8.030011 10.111458 6.475305 1.168766 8.814971 20 C 5.438542 7.670015 2.454150 5.398985 6.630604 21 C 6.311614 8.576488 3.722646 4.838423 7.466364 22 C 7.026106 9.267992 4.866274 3.514997 8.056593 23 C 6.974613 9.138750 5.077312 2.599057 7.890108 24 C 6.188045 8.286381 4.238444 3.518980 7.095130 25 C 5.370767 7.513038 2.857849 4.842402 6.425436 26 C 4.015915 4.260296 4.406492 11.292292 4.595143 27 C 4.357116 4.244882 5.177650 11.458770 4.643461 28 C 5.441014 4.805713 6.533494 12.772638 5.489583 29 C 6.146216 5.338994 7.199747 13.859845 6.209495 30 C 5.909876 5.347049 6.670766 13.731475 6.172834 31 C 4.915247 4.833736 5.335846 12.512009 5.420290 32 H 2.098682 2.148337 6.199127 9.308842 1.081124 33 H 3.233184 2.146560 6.076080 12.095358 3.142761 34 H 3.103501 4.807764 1.935353 8.110817 4.177612 35 H 5.074636 6.119514 3.319221 10.937632 6.123050 36 H 6.743179 8.828095 3.347062 7.724363 8.051860 37 H 6.665145 8.908986 4.061587 5.644677 7.859579 38 H 7.842086 10.073365 5.828021 3.489051 8.843876 39 H 6.477158 8.428807 4.882402 3.496868 7.245623 40 H 5.005520 7.013432 2.507162 5.660649 6.025578 41 H 4.118131 4.243450 4.925905 10.649609 4.387964 42 H 7.088794 6.052754 8.276946 14.860435 7.027241 43 H 6.714952 6.067172 7.428438 14.642754 6.969665 44 H 3.253431 3.987906 4.074041 10.914756 4.125933 45 H 2.493456 4.192334 2.732662 9.157694 3.735573 46 H 5.545509 6.777829 2.968361 9.600918 6.505882 47 H 6.584116 7.818506 3.477083 10.546726 7.646997 48 H 6.031431 6.808018 4.165036 11.291161 6.877440 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304430 1.554896 0.000000 14 C 4.747897 2.550074 1.563652 0.000000 15 C 5.799657 3.915480 2.550960 1.532836 0.000000 16 C 5.398513 2.952455 2.506666 1.501467 2.481878 17 C 7.140175 4.729045 4.785200 3.914215 4.696109 18 C 6.566784 4.325358 4.233825 3.664264 4.351985 19 C 10.171100 8.883671 8.870229 8.898471 9.238514 20 C 7.241316 5.291163 5.235107 4.919500 5.471289 21 C 8.213272 6.310739 6.468132 6.131585 6.771476 22 C 9.070738 7.388480 7.531280 7.326598 7.879175 23 C 9.064312 7.594469 7.571072 7.521873 7.912143 24 C 8.188912 6.769769 6.549198 6.575183 6.837584 25 C 7.234744 5.578843 5.299017 5.214879 5.530000 26 C 3.193656 2.500479 1.520111 2.535430 3.005840 27 C 3.505100 3.549056 2.527361 3.634939 3.696354 28 C 4.156066 4.682149 3.803578 4.789652 4.712300 29 C 4.520891 5.038529 4.344057 5.137998 5.153573 30 C 4.277715 4.361768 3.843309 4.427350 4.681217 31 C 3.628489 3.091630 2.556931 3.118307 3.634346 32 H 3.125424 4.440466 5.149397 6.560983 7.512627 33 H 1.080963 2.858909 3.495244 4.821316 5.814981 34 H 4.215081 2.624957 1.921623 2.517528 3.105720 35 H 4.912252 2.757058 2.171607 1.093878 2.160373 36 H 8.063778 5.684331 5.844561 4.953085 5.701322 37 H 8.460750 6.448368 6.752547 6.297241 7.059286 38 H 9.903715 8.242367 8.490776 8.261743 8.867024 39 H 8.438189 7.243224 6.900551 7.053297 7.172302 40 H 6.698329 5.112557 4.592081 4.584436 4.738845 41 H 3.752564 3.784733 2.716776 3.877874 3.845723 42 H 5.346216 6.082846 5.428264 6.192955 6.127386 43 H 4.970922 5.045140 4.692797 5.099409 5.394482 44 H 2.759429 1.091476 2.191808 2.837806 4.246134 45 H 3.315834 1.091664 2.183757 2.738531 4.175296 46 H 5.931400 4.199251 2.760670 2.162457 1.092017 47 H 6.775604 4.719225 3.508384 2.175912 1.093365 48 H 5.770928 4.236015 2.811577 2.171052 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227150 1.371366 0.000000 19 C 7.729401 6.613794 5.697001 0.000000 20 C 3.589495 2.535892 1.466912 4.230231 0.000000 21 C 4.716700 3.035304 2.501083 3.718919 1.401969 22 C 5.971256 4.412374 3.772084 2.452439 2.423553 23 C 6.315909 5.208360 4.266728 1.430294 2.799942 24 C 5.529657 4.940342 3.758782 2.454167 2.423153 25 C 4.145884 3.758130 2.480774 3.721213 1.401720 26 C 3.850959 6.218299 5.724579 10.232447 6.719661 27 C 4.874089 7.224584 6.535318 10.465975 7.335736 28 C 6.135481 8.524777 7.894782 11.802087 8.721275 29 C 6.577674 8.974822 8.533217 12.849029 9.512162 30 C 5.862145 8.191665 7.934904 12.668164 9.052216 31 C 4.509288 6.818788 6.572944 11.426625 7.716740 32 H 6.666089 7.780887 6.865175 8.555265 6.899656 33 H 5.689414 7.583689 7.137582 11.105994 7.960688 34 H 2.466947 4.186241 3.162094 7.043747 3.747571 35 H 2.120462 4.265973 4.329917 9.787329 5.693272 36 H 3.493605 1.080799 2.212814 6.609915 2.938537 37 H 4.822821 2.750452 2.726357 4.587240 2.160743 38 H 6.864137 5.083309 4.650562 2.668744 3.409639 39 H 6.173764 5.880456 4.631047 2.672236 3.408907 40 H 3.759169 4.020336 2.676328 4.599037 2.149701 41 H 4.895914 7.126617 6.261022 9.700379 6.873233 42 H 7.646487 10.046850 9.613999 13.866447 10.585832 43 H 6.503862 8.747544 8.633281 13.561158 9.826194 44 H 3.391121 5.110698 4.976073 9.816701 6.080104 45 H 2.538473 3.851548 3.471622 8.058865 4.408755 46 H 2.756604 4.809131 4.181315 8.533229 5.063870 47 H 2.706573 4.537330 4.425131 9.433705 5.599488 48 H 3.435130 5.729232 5.403269 10.203298 6.511357 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788945 2.426208 1.401182 0.000000 25 C 2.415480 2.790287 2.412741 1.386619 0.000000 26 C 7.977028 9.013357 8.974416 7.877933 6.674593 27 C 8.648588 9.548149 9.309260 8.102563 7.029135 28 C 10.034999 10.933497 10.671099 9.444809 8.397230 29 C 10.789580 11.789156 11.654613 10.482983 9.352375 30 C 10.266561 11.368472 11.397069 10.317795 9.095604 31 C 8.908482 10.036182 10.125523 9.096055 7.839928 32 H 7.636459 8.050555 7.777916 7.044313 6.575874 33 H 8.968305 9.908938 9.951118 9.050046 8.015821 34 H 5.061324 5.945768 5.793719 4.687356 3.507781 35 H 6.794959 8.062337 8.387430 7.527333 6.153513 36 H 2.941109 4.260865 5.276657 5.282332 4.283362 37 H 1.085933 2.137062 3.392379 3.874553 3.402946 38 H 2.151564 1.085309 2.155611 3.407124 3.875523 39 H 3.874241 3.407448 2.155030 1.085331 2.151522 40 H 3.395963 3.875020 3.398656 2.147652 1.084777 41 H 8.202576 8.985987 8.615181 7.357655 6.387578 42 H 11.868775 12.856216 12.693014 11.502137 10.394536 43 H 10.994082 12.148840 12.261184 11.227815 9.972275 44 H 7.022211 8.176173 8.500468 7.740519 6.513609 45 H 5.322943 6.427576 6.748076 6.051868 4.866608 46 H 6.428989 7.407078 7.270054 6.100125 4.873039 47 H 6.816225 7.962901 8.093239 7.106006 5.795397 48 H 7.825846 8.918716 8.900986 7.775100 6.498182 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571837 5.487281 6.306153 7.116078 7.182120 33 H 2.989398 3.377126 3.751212 3.807291 3.456341 34 H 3.193785 3.607895 4.995351 5.875804 5.633261 35 H 2.757309 4.045228 5.007565 5.056796 4.096112 36 H 7.272358 8.299847 9.595389 10.015268 9.187504 37 H 8.271118 9.083886 10.456003 11.095321 10.447597 38 H 9.987144 10.564790 11.950479 12.776845 12.311988 39 H 8.111175 8.150896 9.439199 10.570824 10.547550 40 H 5.867181 6.110378 7.457310 8.459858 8.291765 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711098 3.937647 4.861638 4.910548 3.989980 45 H 3.451618 4.469067 5.685093 6.099253 5.399207 46 H 3.329327 3.690755 4.799105 5.505106 5.269611 47 H 4.014943 4.757333 5.694854 6.019836 5.451279 48 H 2.667965 3.212434 3.980564 4.301678 3.905948 31 32 33 34 35 31 C 0.000000 32 H 6.463116 0.000000 33 H 3.022527 4.157387 0.000000 34 H 4.431276 4.800385 4.800452 0.000000 35 H 2.815102 7.094859 4.787310 3.515917 0.000000 36 H 7.816853 8.576328 8.518199 5.223393 5.213519 37 H 9.067198 8.098266 9.156501 5.586968 6.807443 38 H 10.965845 8.791444 10.750057 6.966137 8.935977 39 H 9.402812 7.105174 9.316492 4.983698 8.067036 40 H 7.093022 6.251768 7.430175 2.742068 5.604562 41 H 3.370407 5.086077 3.914591 3.164250 4.529037 42 H 3.392303 7.889267 4.569473 6.930117 6.067438 43 H 2.136292 7.998579 4.032695 6.554408 4.565083 44 H 2.767157 5.160408 2.733461 3.624371 2.602126 45 H 4.082684 4.580745 3.813224 2.537363 3.037192 46 H 4.264754 7.234214 6.100380 2.667690 3.062574 47 H 4.444924 8.479156 6.765153 3.926415 2.525891 48 H 3.092685 7.761429 5.618126 3.760857 2.483262 36 37 38 39 40 36 H 0.000000 37 H 2.330925 0.000000 38 H 4.731256 2.467762 0.000000 39 H 6.296247 4.959788 4.299592 0.000000 40 H 4.746758 4.296725 4.960276 2.483301 0.000000 41 H 8.201792 8.749667 10.023599 7.304029 5.427300 42 H 11.083715 12.179891 13.848005 11.548586 9.482792 43 H 9.694138 11.090966 13.061086 11.510130 9.209304 44 H 5.999906 7.019503 8.977012 8.267562 6.086654 45 H 4.752725 5.404038 7.238353 6.643175 4.579192 46 H 5.825088 6.874968 8.440282 6.319489 3.974245 47 H 5.436652 7.019873 8.906565 7.510592 5.108738 48 H 6.733917 8.116917 9.917143 8.031363 5.642358 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423705 5.905354 4.471908 0.000000 45 H 4.544723 7.154069 6.047154 1.775763 0.000000 46 H 3.528950 6.471852 6.104939 4.763977 4.384955 47 H 4.924640 6.946429 6.032974 4.946438 4.832047 48 H 3.565917 5.209340 4.607648 4.432761 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342931 0.0740218 0.0660835 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0469016998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9925358251 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001242 -0.000009232 0.000004792 2 9 -0.000000674 -0.000000998 0.000000623 3 9 -0.000000612 0.000001487 0.000001878 4 8 -0.000002357 -0.000005323 0.000001677 5 7 -0.000002566 0.000000189 0.000000739 6 7 -0.000000044 -0.000001565 0.000000701 7 7 -0.000002856 -0.000000048 0.000000853 8 7 0.000002086 -0.000001318 -0.000000572 9 7 -0.009858012 0.005781011 -0.008823592 10 6 -0.000000407 0.000000719 0.000001427 11 6 -0.000000463 0.000002457 0.000000223 12 6 0.000000607 0.000000062 0.000000235 13 6 0.000002795 -0.000000248 -0.000000635 14 6 -0.000000217 -0.000002078 -0.000002595 15 6 -0.000002775 -0.000001385 -0.000000394 16 6 0.000007994 -0.000001159 0.000000034 17 6 -0.000007093 0.000004422 0.000001636 18 6 0.000011223 -0.000004950 0.000000774 19 6 0.009591551 -0.005624852 0.008587458 20 6 -0.000025797 0.000014307 -0.000023398 21 6 0.000019420 -0.000019270 0.000041581 22 6 -0.000128704 0.000059561 0.000057351 23 6 0.000314368 -0.000184339 0.000283018 24 6 0.000024352 0.000002709 -0.000151471 25 6 0.000042514 -0.000016772 0.000015020 26 6 0.000000340 0.000000722 -0.000000393 27 6 0.000000869 0.000000032 0.000000599 28 6 0.000002731 0.000000316 -0.000000675 29 6 0.000000280 0.000000526 0.000000328 30 6 0.000000650 -0.000000112 -0.000000179 31 6 0.000000747 -0.000000348 -0.000000641 32 1 -0.000001263 0.000001180 0.000001257 33 1 -0.000000777 0.000000633 0.000000529 34 1 0.000003536 0.000005388 -0.000002045 35 1 0.000001910 0.000002851 0.000001265 36 1 -0.000001422 -0.000000316 0.000000092 37 1 0.000002471 -0.000003727 0.000003492 38 1 0.000001921 -0.000001321 -0.000005216 39 1 -0.000003588 0.000002144 0.000004366 40 1 0.000004441 -0.000002193 0.000001947 41 1 0.000000988 0.000000951 0.000000120 42 1 0.000000867 0.000000565 0.000000315 43 1 0.000000383 -0.000000222 -0.000000224 44 1 -0.000000598 -0.000000697 -0.000001360 45 1 -0.000001067 0.000001274 0.000000604 46 1 0.000001091 -0.000000198 -0.000000450 47 1 0.000000992 -0.000000880 -0.000001469 48 1 0.000001408 0.000000048 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858012 RMS 0.001679336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437892 RMS 0.000895799 Search for a local minimum. Step number 249 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313809 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24379 0.00000 0.00000 0.00001 0.00001 2.24380 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99052 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07658 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14029 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10447 -0.00000 0.00000 -0.00000 -0.00000 -3.10447 D5 1.19011 -0.00000 0.00000 -0.00001 -0.00001 1.19010 D6 -0.92797 -0.00000 0.00000 -0.00001 -0.00001 -0.92798 D7 -3.03146 -0.00000 0.00000 -0.00001 -0.00001 -3.03147 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58755 0.00000 0.00000 0.00000 0.00000 -1.58755 D15 2.55547 0.00000 0.00000 0.00000 0.00000 2.55547 D16 0.50320 0.00000 0.00000 0.00000 0.00000 0.50321 D17 1.42474 0.00000 0.00000 0.00000 0.00000 1.42475 D18 -0.71542 0.00000 0.00000 0.00000 0.00000 -0.71542 D19 -2.76768 0.00000 0.00000 0.00000 0.00000 -2.76768 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00797 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02287 -0.00000 0.00000 -0.00000 -0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04593 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03671 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08386 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33703 0.00000 0.00000 0.00001 0.00001 2.33705 D64 -0.80224 0.00000 0.00000 0.00001 0.00001 -0.80223 D65 -1.81443 0.00000 0.00000 0.00002 0.00002 -1.81441 D66 1.32949 0.00000 0.00000 0.00001 0.00001 1.32950 D67 0.27447 0.00000 0.00000 0.00002 0.00002 0.27449 D68 -2.86480 0.00000 0.00000 0.00001 0.00001 -2.86479 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84752 0.00001 0.00000 0.00002 0.00002 2.84754 D74 -0.29353 0.00001 0.00000 0.00002 0.00002 -0.29351 D75 -0.30882 0.00001 0.00000 0.00002 0.00002 -0.30880 D76 2.83331 0.00001 0.00000 0.00002 0.00002 2.83333 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033039 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997925 7.961300 6.676878 2 9 0 -2.063446 10.764343 2.813030 3 9 0 2.428257 9.543296 0.019503 4 8 0 1.047414 8.399155 4.456433 5 7 0 1.089152 11.116091 5.117643 6 7 0 2.052033 10.814488 6.012556 7 7 0 2.795694 12.356218 4.528919 8 7 0 -0.522258 7.364961 6.469281 9 7 0 3.799386 4.343385 11.942442 10 6 0 3.049059 11.586224 5.618315 11 6 0 1.553738 12.025656 4.237727 12 6 0 -0.155914 10.396279 5.119399 13 6 0 -0.093568 9.161769 4.176105 14 6 0 -1.385918 8.298959 4.350481 15 6 0 -1.354083 7.072884 3.431071 16 6 0 -1.511434 7.857982 5.780233 17 6 0 -2.202839 7.294968 8.044497 18 6 0 -0.884923 7.047058 7.757606 19 6 0 3.019469 4.800744 11.244288 20 6 0 0.116469 6.480633 8.667612 21 6 0 -0.086037 6.464060 10.054854 22 6 0 0.860703 5.912227 10.902947 23 6 0 2.040263 5.370486 10.372362 24 6 0 2.257913 5.392879 8.988165 25 6 0 1.302500 5.943814 8.147829 26 6 0 0.035831 9.647300 2.741445 27 6 0 1.180476 9.352343 2.001694 28 6 0 1.317498 9.841228 0.709920 29 6 0 0.344329 10.630018 0.111219 30 6 0 -0.802755 10.931924 0.839253 31 6 0 -0.936554 10.439897 2.128271 32 1 0 3.994475 11.598372 6.142596 33 1 0 0.957772 12.408553 3.421213 34 1 0 0.911112 8.008051 5.338938 35 1 0 -2.250462 8.920898 4.100827 36 1 0 -2.741179 7.099238 8.961017 37 1 0 -0.982582 6.906650 10.478604 38 1 0 0.702886 5.904406 11.976682 39 1 0 3.174198 4.976001 8.582510 40 1 0 1.462933 5.958722 7.075087 41 1 0 1.963252 8.752331 2.449036 42 1 0 0.488708 10.996738 -0.899313 43 1 0 -1.595905 11.543780 0.422269 44 1 0 -0.965976 11.065349 4.823649 45 1 0 -0.324274 10.071442 6.147925 46 1 0 -0.460850 6.479317 3.636776 47 1 0 -2.237490 6.447830 3.587101 48 1 0 -1.328507 7.382762 2.383061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864115 0.000000 3 F 8.733087 5.428642 0.000000 4 O 4.635392 4.239379 4.785618 0.000000 5 N 5.393340 3.920950 5.500720 2.796548 0.000000 6 N 5.838157 5.213123 6.137929 3.043783 1.348693 7 N 7.582549 5.393476 5.327511 4.326672 2.190160 8 N 2.554925 5.224867 7.419591 2.754085 4.300528 9 N 9.328392 12.607445 13.079585 8.947790 9.989634 10 C 7.129281 5.889212 5.992132 3.938777 2.076760 11 C 6.571612 4.087138 4.971953 3.668202 1.348110 12 C 4.053626 3.015540 5.780524 2.424052 1.438166 13 C 4.016252 2.882123 4.876731 1.400715 2.470768 14 C 2.850386 2.983440 5.903701 2.437698 3.827629 15 C 3.745232 3.809467 5.661080 2.928745 5.016118 16 C 1.739052 4.189981 7.179656 2.931385 4.221060 17 C 1.716549 6.278872 9.534283 4.965639 5.831351 18 C 2.543342 6.297297 8.779898 4.057072 5.236736 19 C 8.188979 11.510285 12.199883 7.931743 9.008080 20 C 3.981815 7.574849 9.461187 4.720319 5.919109 21 C 4.704417 8.651393 10.794056 6.030889 6.884657 22 C 6.078434 9.876256 11.579777 6.912106 7.784737 23 C 6.764042 10.152715 11.168912 6.719881 7.844020 24 C 6.289886 9.255218 9.883920 5.571319 7.007288 25 C 4.972685 7.938965 8.960652 4.440740 5.998332 26 C 5.247276 2.379049 3.625395 2.349968 2.985490 27 C 6.422724 3.629744 2.350001 2.636668 3.581660 28 C 7.600105 4.087298 1.341352 4.023541 4.594066 29 C 7.835853 3.621492 2.352049 4.934771 5.084812 30 C 6.908057 2.348026 3.611055 4.787696 4.681651 31 C 5.575169 1.357956 4.070965 3.677104 3.673836 32 H 7.899835 6.962759 6.645949 4.665115 3.118336 33 H 6.784169 3.493003 4.684405 4.141858 2.136726 34 H 4.131929 4.777589 5.740653 0.974862 3.120991 35 H 2.848783 2.256477 6.239792 3.357776 4.123810 36 H 2.454865 7.189580 10.613537 6.027810 6.751153 37 H 4.430238 8.649340 11.312759 6.528016 7.123999 38 H 6.783416 10.735180 12.617153 7.930738 8.623066 39 H 7.116077 9.706942 9.733535 5.767643 7.352103 40 H 4.905929 7.327651 7.972597 3.603570 5.528992 41 H 6.566098 4.516081 2.597016 2.234532 3.670541 42 H 8.875199 4.510986 2.592019 5.978595 6.048019 43 H 7.343021 2.557705 4.511988 5.757628 5.425771 44 H 4.147094 2.310332 6.075960 3.361127 2.076670 45 H 3.446868 3.824442 6.738911 2.745763 2.037289 46 H 4.227913 4.648475 5.551538 2.575359 5.108341 47 H 3.523574 4.388823 6.639192 3.918418 5.933108 48 H 4.643116 3.487133 4.936354 3.313144 5.221184 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328373 6.299720 0.000000 9 N 8.949411 10.962355 7.600132 0.000000 10 C 1.321009 1.357891 5.594419 9.644496 0.000000 11 C 2.205730 1.317770 5.568813 11.109584 2.082092 12 C 2.418193 3.591939 3.338455 9.941622 3.454959 13 C 3.272252 4.321668 2.944649 9.934179 4.223039 14 C 4.572733 5.829157 2.471351 10.008587 5.664145 15 C 5.680254 6.807315 3.163536 10.317550 6.673974 16 C 4.636076 6.352265 1.302431 8.861717 5.892716 17 C 5.883854 7.934789 2.304464 7.741610 7.203032 18 C 5.085709 7.222087 1.375634 6.838527 6.376270 19 C 8.029450 10.110957 6.474545 1.142307 8.814488 20 C 5.438569 7.670041 2.454112 5.371798 6.630638 21 C 6.311714 8.576588 3.722666 4.812148 7.466477 22 C 7.026191 9.268088 4.866252 3.489653 8.056705 23 C 6.974612 9.138762 5.077252 2.571886 7.890123 24 C 6.187930 8.286264 4.238305 3.493612 7.095021 25 C 5.370722 7.512993 2.857783 4.816108 6.425395 26 C 4.015915 4.260299 4.406507 11.267396 4.595144 27 C 4.357121 4.244887 5.177676 11.435332 4.643466 28 C 5.441023 4.805725 6.533517 12.749729 5.489595 29 C 6.146224 5.339011 7.199758 13.836076 6.209509 30 C 5.909879 5.347063 6.670767 13.706544 6.172845 31 C 4.915246 4.833743 5.335845 12.486574 5.420294 32 H 2.098682 2.148339 6.199142 9.290377 1.081124 33 H 3.233189 2.146558 6.076103 12.071994 3.142764 34 H 3.103475 4.807738 1.935404 8.085677 4.177583 35 H 5.074629 6.119509 3.319217 10.910784 6.123044 36 H 6.743247 8.828154 3.347084 7.698222 8.051929 37 H 6.665258 8.909092 4.061603 5.619641 7.859704 38 H 7.842187 10.073475 5.828006 3.467892 8.844005 39 H 6.477025 8.428670 4.882279 3.475659 7.245493 40 H 5.005445 7.013358 2.507088 5.635554 6.025510 41 H 4.118137 4.243451 4.925944 10.627085 4.387967 42 H 7.088803 6.052774 8.276958 14.837060 7.027258 43 H 6.714955 6.067188 7.428432 14.617429 6.969676 44 H 3.253430 3.987903 4.074047 10.889016 4.125931 45 H 2.493446 4.192325 2.732675 9.131902 3.735563 46 H 5.545505 6.777830 2.968370 9.575798 6.505879 47 H 6.584114 7.818506 3.477084 10.520660 7.646995 48 H 6.031420 6.808011 4.165039 11.265650 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304431 1.554897 0.000000 14 C 4.747901 2.550077 1.563655 0.000000 15 C 5.799661 3.915483 2.550963 1.532836 0.000000 16 C 5.398529 2.952471 2.506678 1.501468 2.481874 17 C 7.140222 4.729083 4.785230 3.914219 4.696105 18 C 6.566814 4.325375 4.233840 3.664253 4.351974 19 C 10.170527 8.882980 8.869541 8.897726 9.237800 20 C 7.241333 5.291153 5.235098 4.919461 5.471257 21 C 8.213354 6.310780 6.468183 6.131592 6.771492 22 C 9.070803 7.388482 7.531306 7.326569 7.879170 23 C 9.064312 7.594433 7.571042 7.521817 7.912096 24 C 8.188788 6.769633 6.549040 6.575023 6.837413 25 C 7.234696 5.578782 5.298947 5.214802 5.529922 26 C 3.193663 2.500480 1.520110 2.535428 3.005838 27 C 3.505107 3.549060 2.527364 3.634941 3.696355 28 C 4.156075 4.682150 3.803578 4.789649 4.712296 29 C 4.520902 5.038526 4.344054 5.137989 5.153563 30 C 4.277726 4.361762 3.843303 4.427336 4.681204 31 C 3.628497 3.091625 2.556924 3.118294 3.634335 32 H 3.125426 4.440460 5.149389 6.560978 7.512621 33 H 1.080964 2.858912 3.495251 4.821326 5.814991 34 H 4.215067 2.624953 1.921621 2.517543 3.105736 35 H 4.912251 2.757058 2.171608 1.093879 2.160376 36 H 8.063831 5.684374 5.844593 4.953091 5.701319 37 H 8.460832 6.448408 6.752585 6.297229 7.059275 38 H 9.903790 8.242378 8.490804 8.261714 8.867013 39 H 8.438048 7.243080 6.900388 7.053140 7.172138 40 H 6.698250 5.112465 4.591983 4.584337 4.738754 41 H 3.752570 3.784741 2.716783 3.877883 3.845730 42 H 5.346227 6.082843 5.428261 6.192945 6.127375 43 H 4.970933 5.045132 4.692789 5.099392 5.394467 44 H 2.759430 1.091476 2.191808 2.837807 4.246136 45 H 3.315831 1.091664 2.183759 2.738538 4.175302 46 H 5.931407 4.199256 2.760675 2.162458 1.092017 47 H 6.775609 4.719232 3.508390 2.175915 1.093366 48 H 5.770926 4.236013 2.811574 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227132 1.371374 0.000000 19 C 7.728628 6.613042 5.696241 0.000000 20 C 3.589445 2.535864 1.466880 4.229503 0.000000 21 C 4.716690 3.035259 2.501091 3.718272 1.402043 22 C 5.971197 4.412255 3.772031 2.451975 2.423570 23 C 6.315841 5.208311 4.266680 1.429582 2.799925 24 C 5.529515 4.940320 3.758724 2.453708 2.423168 25 C 4.145814 3.758150 2.480774 3.720571 1.401791 26 C 3.850964 6.218318 5.724589 10.231791 6.719654 27 C 4.874100 7.224616 6.535345 10.465396 7.335755 28 C 6.135487 8.524801 7.894803 11.801529 8.721292 29 C 6.577671 8.974827 8.533223 12.848425 9.512159 30 C 5.862136 8.191656 7.934894 12.667499 9.052192 31 C 4.509279 6.818781 6.572932 11.425932 7.716710 32 H 6.666097 7.780952 6.865219 8.554861 6.899702 33 H 5.689433 7.583730 7.137608 11.105398 7.960699 34 H 2.466980 4.186314 3.162152 7.043092 3.747604 35 H 2.120461 4.265963 4.329896 9.786566 5.693222 36 H 3.493616 1.080801 2.212828 6.609196 2.938523 37 H 4.822801 2.750399 2.726368 4.586668 2.160809 38 H 6.864084 5.083205 4.650526 2.668525 3.409672 39 H 6.173631 5.880442 4.631005 2.672026 3.408939 40 H 3.759082 4.020347 2.676329 4.598473 2.149766 41 H 4.895934 7.126668 6.261067 9.699850 6.873274 42 H 7.646482 10.046853 9.614004 13.865862 10.585831 43 H 6.503846 8.747521 8.633259 13.560468 9.826157 44 H 3.391132 5.110720 4.976075 9.815989 6.080078 45 H 2.538494 3.851597 3.471642 8.058151 4.408740 46 H 2.756602 4.809139 4.181317 8.532554 5.063854 47 H 2.706569 4.537314 4.425113 9.432976 5.599446 48 H 3.435124 5.729225 5.403258 10.202601 6.511327 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789150 2.426584 1.401384 0.000000 25 C 2.415665 2.790493 2.412788 1.386545 0.000000 26 C 7.977082 9.013396 8.974397 7.877770 6.674523 27 C 8.648678 9.548244 9.309270 8.102407 7.029078 28 C 10.035087 10.933595 10.671116 9.444656 8.397175 29 C 10.789638 11.789215 11.654610 10.482824 9.352310 30 C 10.266587 11.368482 11.397040 10.317629 9.095528 31 C 8.908500 10.036178 10.125483 9.095887 7.839847 32 H 7.636589 8.050697 7.777945 7.044221 6.575843 33 H 8.968374 9.908987 9.951113 9.049917 8.015771 34 H 5.061431 5.945857 5.793711 4.687201 3.507724 35 H 6.794941 8.062275 8.387365 7.527180 6.153437 36 H 2.941039 4.260709 5.276616 5.282360 4.283412 37 H 1.085929 2.136970 3.392444 3.874754 3.403110 38 H 2.151519 1.085299 2.155804 3.407492 3.875719 39 H 3.874436 3.407816 2.155226 1.085321 2.151480 40 H 3.396128 3.875223 3.398729 2.147566 1.084775 41 H 8.202697 8.986123 8.615213 7.357509 6.387535 42 H 11.868836 12.856281 12.693017 11.501979 10.394473 43 H 10.994087 12.148824 12.261143 11.227647 9.972194 44 H 7.022225 8.176141 8.500420 7.740385 6.513545 45 H 5.322975 6.427556 6.748029 6.051744 4.866552 46 H 6.429032 7.407114 7.270021 6.099950 4.872963 47 H 6.816219 7.962868 8.093183 7.105847 5.795326 48 H 7.825865 8.918720 8.900944 7.774924 6.498102 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571837 5.487286 6.306166 7.116093 7.182131 33 H 2.989410 3.377136 3.751222 3.807303 3.456357 34 H 3.193779 3.607891 4.995347 5.875798 5.633253 35 H 2.757303 4.045225 5.007555 5.056778 4.096090 36 H 7.272379 8.299882 9.595414 10.015273 9.187493 37 H 8.271152 9.083955 10.456065 11.095351 10.447596 38 H 9.987183 10.564883 11.950575 12.776900 12.311995 39 H 8.111006 8.150732 9.439038 10.570659 10.547379 40 H 5.867085 6.110300 7.457235 8.459772 8.291665 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711099 3.937648 4.861635 4.910541 3.989970 45 H 3.451620 4.469072 5.685096 6.099250 5.399201 46 H 3.329329 3.690762 4.799110 5.505105 5.269606 47 H 4.014939 4.757332 5.694846 6.019821 5.451261 48 H 2.667956 3.212426 3.980552 4.301664 3.905933 31 32 33 34 35 31 C 0.000000 32 H 6.463119 0.000000 33 H 3.022544 4.157389 0.000000 34 H 4.431267 4.800354 4.800444 0.000000 35 H 2.815083 7.094852 4.787314 3.515929 0.000000 36 H 7.816847 8.576406 8.518245 5.223469 5.213510 37 H 9.067194 8.098414 9.156564 5.587068 6.807404 38 H 10.965839 8.791607 10.750113 6.966227 8.935914 39 H 9.402640 7.105056 9.316349 4.983537 8.066885 40 H 7.092916 6.251712 7.430095 2.741983 5.604464 41 H 3.370408 5.086079 3.914598 3.164251 4.529041 42 H 3.392302 7.889286 4.569483 6.930111 6.067419 43 H 2.136292 7.998591 4.032711 6.554399 4.565057 44 H 2.767150 5.160407 2.733465 3.624369 2.602124 45 H 4.082678 4.580735 3.813225 2.537366 3.037196 46 H 4.264749 7.234209 6.100393 2.667707 3.062576 47 H 4.444910 8.479152 6.765164 3.926438 2.525896 48 H 3.092672 7.761417 5.618131 3.760862 2.483261 36 37 38 39 40 36 H 0.000000 37 H 2.330842 0.000000 38 H 4.731114 2.467697 0.000000 39 H 6.296276 4.959980 4.299968 0.000000 40 H 4.746796 4.296863 4.960469 2.483242 0.000000 41 H 8.201846 8.749767 10.023733 7.303872 5.427238 42 H 11.083717 12.179922 13.848066 11.548423 9.482709 43 H 9.694113 11.090942 13.061065 11.509958 9.209199 44 H 5.999933 7.019513 8.976987 8.267419 6.086559 45 H 4.752780 5.404078 7.238346 6.643044 4.579106 46 H 5.825097 6.874986 8.440310 6.319321 3.974160 47 H 5.436636 7.019838 8.906525 7.510443 5.108660 48 H 6.733910 8.116906 9.917139 8.031190 5.642264 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423710 5.905346 4.471896 0.000000 45 H 4.544734 7.154067 6.047144 1.775764 0.000000 46 H 3.528964 6.471851 6.104932 4.763980 4.384962 47 H 4.924647 6.946412 6.032951 4.946441 4.832058 48 H 3.565915 5.209325 4.607632 4.432758 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344396 0.0740760 0.0661362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9333732984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8790264797 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002461 0.000006583 -0.000028306 2 9 0.000002186 0.000000892 -0.000004339 3 9 0.000007256 -0.000000180 -0.000003850 4 8 0.000002243 0.000005046 -0.000012504 5 7 0.000004513 0.000002659 0.000001733 6 7 -0.000001203 0.000003234 -0.000004183 7 7 0.000005663 0.000004042 0.000001161 8 7 -0.000005746 0.000011467 0.000003806 9 7 0.035487038 -0.020804896 0.031762390 10 6 -0.000003283 0.000001195 -0.000000900 11 6 -0.000004203 -0.000003137 0.000004430 12 6 -0.000005655 -0.000003799 0.000002084 13 6 -0.000001832 -0.000009610 0.000001721 14 6 0.000001357 -0.000005616 0.000000014 15 6 -0.000000886 0.000004254 -0.000003550 16 6 -0.000023881 0.000007290 -0.000000494 17 6 0.000028266 -0.000007934 -0.000005490 18 6 -0.000042124 0.000008010 -0.000007112 19 6 -0.034530567 0.020247952 -0.030907889 20 6 0.000093167 -0.000048919 0.000083856 21 6 -0.000078870 0.000053028 -0.000152679 22 6 0.000461100 -0.000213898 -0.000206604 23 6 -0.001132860 0.000663643 -0.001017790 24 6 -0.000087381 -0.000008677 0.000546414 25 6 -0.000145008 0.000076711 -0.000052283 26 6 0.000003554 0.000001191 0.000002817 27 6 -0.000000426 0.000002015 -0.000000979 28 6 -0.000005964 0.000002335 0.000004207 29 6 0.000002190 -0.000000071 -0.000000465 30 6 -0.000000405 0.000000359 0.000000145 31 6 -0.000001880 -0.000000139 0.000001177 32 1 -0.000001028 0.000001208 0.000001173 33 1 -0.000000933 -0.000000016 0.000000756 34 1 -0.000005551 -0.000005386 0.000014532 35 1 0.000002430 0.000001394 0.000001105 36 1 0.000003225 -0.000001712 -0.000003891 37 1 -0.000013636 0.000006808 -0.000014427 38 1 -0.000011187 0.000002329 0.000018191 39 1 0.000014691 -0.000004103 -0.000013660 40 1 -0.000014690 0.000006821 -0.000006582 41 1 -0.000000037 0.000000560 0.000001786 42 1 0.000000876 0.000000621 -0.000000001 43 1 0.000000201 -0.000000168 -0.000000375 44 1 0.000000122 -0.000000300 -0.000000940 45 1 -0.000002261 -0.000001727 -0.000001621 46 1 0.000000938 -0.000000333 0.000000761 47 1 0.000001268 0.000000563 0.000000452 48 1 0.000001677 -0.000001588 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487038 RMS 0.006045036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971486 RMS 0.003224568 Search for a local minimum. Step number 250 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86054 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11205 A44 2.24380 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99052 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10447 0.00000 0.00000 0.00000 0.00000 -3.10447 D5 1.19010 0.00000 0.00000 0.00000 0.00000 1.19010 D6 -0.92798 0.00000 0.00000 0.00000 0.00000 -0.92798 D7 -3.03147 -0.00000 0.00000 -0.00000 -0.00000 -3.03147 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58755 0.00000 0.00000 0.00000 0.00000 -1.58755 D15 2.55547 0.00000 0.00000 0.00000 0.00000 2.55547 D16 0.50321 0.00000 0.00000 0.00000 0.00000 0.50321 D17 1.42475 0.00000 0.00000 0.00000 0.00000 1.42475 D18 -0.71542 0.00000 0.00000 0.00000 0.00000 -0.71542 D19 -2.76768 0.00000 0.00000 0.00000 0.00000 -2.76768 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04593 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03671 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08684 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08386 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10008 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33705 0.00001 0.00000 0.00001 0.00001 2.33705 D64 -0.80223 0.00001 0.00000 0.00001 0.00001 -0.80222 D65 -1.81441 0.00000 0.00000 0.00000 0.00000 -1.81441 D66 1.32950 0.00000 0.00000 0.00000 0.00000 1.32950 D67 0.27449 0.00000 0.00000 0.00000 0.00000 0.27449 D68 -2.86479 0.00001 0.00000 0.00001 0.00001 -2.86478 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84754 -0.00000 0.00000 -0.00000 -0.00000 2.84754 D74 -0.29351 -0.00000 0.00000 -0.00000 -0.00000 -0.29351 D75 -0.30880 0.00000 0.00000 0.00000 0.00000 -0.30880 D76 2.83333 0.00000 0.00000 0.00000 0.00000 2.83333 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00323 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998480 7.961754 6.676262 2 9 0 -2.063519 10.764738 2.812437 3 9 0 2.428355 9.543351 0.019327 4 8 0 1.047032 8.399326 4.456134 5 7 0 1.088906 11.116267 5.117334 6 7 0 2.051695 10.814609 6.012324 7 7 0 2.795579 12.356283 4.528739 8 7 0 -0.522839 7.365268 6.468848 9 7 0 3.816879 4.332594 11.958954 10 6 0 3.048804 11.586278 5.618159 11 6 0 1.553622 12.025798 4.237452 12 6 0 -0.156212 10.396538 5.118989 13 6 0 -0.093870 9.162020 4.175706 14 6 0 -1.386291 8.299300 4.349979 15 6 0 -1.354463 7.073220 3.430576 16 6 0 -1.511943 7.858344 5.779725 17 6 0 -2.203510 7.295377 8.043943 18 6 0 -0.885595 7.047387 7.757156 19 6 0 3.018962 4.800581 11.244579 20 6 0 0.115727 6.480900 8.667252 21 6 0 -0.086812 6.464323 10.054415 22 6 0 0.859946 5.912392 10.902548 23 6 0 2.039356 5.370652 10.372151 24 6 0 2.257044 5.393034 8.988163 25 6 0 1.301722 5.944024 8.147637 26 6 0 0.035686 9.647540 2.741055 27 6 0 1.180375 9.352498 2.001408 28 6 0 1.317551 9.841367 0.709644 29 6 0 0.344494 10.630223 0.110850 30 6 0 -0.802634 10.932216 0.838778 31 6 0 -0.936587 10.440205 2.127788 32 1 0 3.994178 11.598367 6.142516 33 1 0 0.957745 12.408727 3.420888 34 1 0 0.910620 8.008234 5.338636 35 1 0 -2.250774 8.921293 4.100253 36 1 0 -2.741922 7.099683 8.960426 37 1 0 -0.983352 6.906957 10.478139 38 1 0 0.702070 5.904581 11.976285 39 1 0 3.173347 4.976095 8.582586 40 1 0 1.462267 5.958896 7.074909 41 1 0 1.963067 8.752431 2.448826 42 1 0 0.488993 10.996928 -0.899670 43 1 0 -1.595702 11.544127 0.421719 44 1 0 -0.966202 11.065662 4.823169 45 1 0 -0.324682 10.071714 6.147501 46 1 0 -0.461286 6.479595 3.636355 47 1 0 -2.237925 6.448226 3.586541 48 1 0 -1.328784 7.383089 2.382564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864156 0.000000 3 F 8.733085 5.428644 0.000000 4 O 4.635365 4.239391 4.785614 0.000000 5 N 5.393324 3.920958 5.500715 2.796553 0.000000 6 N 5.838139 5.213132 6.137914 3.043792 1.348691 7 N 7.582537 5.393472 5.327499 4.326684 2.190163 8 N 2.554920 5.224887 7.419563 2.754050 4.300501 9 N 9.355574 12.633698 13.100942 8.972328 10.013382 10 C 7.129264 5.889214 5.992113 3.938789 2.076760 11 C 6.571597 4.087132 4.971949 3.668208 1.348109 12 C 4.053610 3.015555 5.780525 2.424052 1.438170 13 C 4.016239 2.882138 4.876732 1.400714 2.470771 14 C 2.850383 2.983464 5.903705 2.437690 3.827628 15 C 3.745232 3.809483 5.661084 2.928737 5.016118 16 C 1.739041 4.190007 7.179650 2.931366 4.221048 17 C 1.716563 6.278911 9.534255 4.965592 5.831316 18 C 2.543360 6.297337 8.779869 4.057035 5.236707 19 C 8.189759 11.511030 12.200368 7.932368 9.008670 20 C 3.981866 7.574909 9.461156 4.720297 5.919090 21 C 4.704469 8.651427 10.793956 6.030804 6.884597 22 C 6.078555 9.876326 11.579649 6.912026 7.784693 23 C 6.764111 10.152784 11.168871 6.719883 7.844013 24 C 6.289971 9.255380 9.884053 5.571464 7.007372 25 C 4.972717 7.939049 8.960685 4.440785 5.998344 26 C 5.247275 2.379052 3.625400 2.349969 2.985488 27 C 6.422714 3.629743 2.350005 2.636664 3.581654 28 C 7.600105 4.087296 1.341356 4.023537 4.594060 29 C 7.835868 3.621490 2.352051 4.934769 5.084808 30 C 6.908082 2.348022 3.611057 4.787698 4.681649 31 C 5.575190 1.357955 4.070969 3.677108 3.673836 32 H 7.899817 6.962762 6.645926 4.665127 3.118336 33 H 6.784155 3.492986 4.684409 4.141860 2.136723 34 H 4.131884 4.777604 5.740658 0.974870 3.120999 35 H 2.848789 2.256508 6.239804 3.357771 4.123813 36 H 2.454872 7.189620 10.613507 6.027761 6.751115 37 H 4.430306 8.649406 11.312695 6.527953 7.123958 38 H 6.783530 10.735256 12.617034 7.930663 8.623023 39 H 7.116157 9.707099 9.733665 5.767784 7.352182 40 H 4.905979 7.327753 7.972633 3.603624 5.529013 41 H 6.566075 4.516081 2.597019 2.234522 3.670534 42 H 8.875218 4.510982 2.592020 5.978593 6.048014 43 H 7.343057 2.557700 4.511990 5.757631 5.425770 44 H 4.147089 2.310347 6.075965 3.361126 2.076672 45 H 3.446842 3.824459 6.738909 2.745761 2.037294 46 H 4.227905 4.648489 5.551533 2.575350 5.108339 47 H 3.523575 4.388842 6.639200 3.918408 5.933106 48 H 4.643122 3.487145 4.936366 3.313145 5.221189 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328348 6.299695 0.000000 9 N 8.971889 10.983202 7.627026 0.000000 10 C 1.321009 1.357890 5.594394 9.664966 0.000000 11 C 2.205725 1.317773 5.568785 11.132354 2.082089 12 C 2.418199 3.591945 3.338433 9.967045 3.454965 13 C 3.272258 4.321674 2.944628 9.959732 4.223044 14 C 4.572737 5.829160 2.471351 10.035150 5.664148 15 C 5.680258 6.807317 3.163541 10.343454 6.673977 16 C 4.636068 6.352257 1.302437 8.888764 5.892709 17 C 5.883812 7.934754 2.304444 7.768557 7.202991 18 C 5.085673 7.222056 1.375637 6.865746 6.376232 19 C 8.029984 10.111431 6.475305 1.168766 8.814941 20 C 5.438534 7.670008 2.454150 5.398985 6.630596 21 C 6.311633 8.576507 3.722648 4.838423 7.466384 22 C 7.026115 9.268001 4.866275 3.514997 8.056603 23 C 6.974590 9.138729 5.077312 2.599057 7.890084 24 C 6.187994 8.286333 4.238443 3.518980 7.095075 25 C 5.370719 7.512995 2.857847 4.842402 6.425386 26 C 4.015912 4.260295 4.406491 11.292286 4.595140 27 C 4.357111 4.244881 5.177649 11.458766 4.643456 28 C 5.441009 4.805711 6.533494 12.772634 5.489578 29 C 6.146212 5.338993 7.199746 13.859839 6.209491 30 C 5.909873 5.347047 6.670764 13.731468 6.172831 31 C 4.915245 4.833734 5.335844 12.512002 5.420288 32 H 2.098682 2.148337 6.199118 9.308804 1.081124 33 H 3.233184 2.146560 6.076075 12.095336 3.142761 34 H 3.103490 4.807758 1.935353 8.110812 4.177603 35 H 5.074634 6.119513 3.319220 10.937630 6.123048 36 H 6.743201 8.828115 3.347062 7.724366 8.051882 37 H 6.665190 8.909030 4.061592 5.644677 7.859627 38 H 7.842110 10.073389 5.828024 3.489051 8.843903 39 H 6.477082 8.428734 4.882399 3.496868 7.245541 40 H 5.005444 7.013364 2.507157 5.660649 6.025501 41 H 4.118125 4.243450 4.925905 10.649607 4.387959 42 H 7.088790 6.052753 8.276945 14.860430 7.027237 43 H 6.714951 6.067170 7.428436 14.642746 6.969662 44 H 3.253432 3.987905 4.074033 10.914737 4.125933 45 H 2.493458 4.192335 2.732652 9.157675 3.735574 46 H 5.545507 6.777830 2.968371 9.600935 6.505882 47 H 6.584115 7.818506 3.477094 10.546746 7.646996 48 H 6.031428 6.808017 4.165043 11.291174 6.877438 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304431 1.554897 0.000000 14 C 4.747898 2.550074 1.563652 0.000000 15 C 5.799658 3.915480 2.550960 1.532836 0.000000 16 C 5.398515 2.952458 2.506667 1.501467 2.481878 17 C 7.140189 4.729058 4.785206 3.914215 4.696104 18 C 6.566785 4.325359 4.233826 3.664265 4.351988 19 C 10.171077 8.883655 8.870223 8.898472 9.238527 20 C 7.241310 5.291157 5.235105 4.919501 5.471296 21 C 8.213287 6.310750 6.468141 6.131589 6.771480 22 C 9.070745 7.388484 7.531285 7.326601 7.879181 23 C 9.064294 7.594455 7.571067 7.521874 7.912155 24 C 8.188871 6.769738 6.549183 6.575182 6.837600 25 C 7.234706 5.578813 5.299001 5.214877 5.530015 26 C 3.193657 2.500479 1.520111 2.535430 3.005840 27 C 3.505102 3.549056 2.527361 3.634939 3.696354 28 C 4.156068 4.682149 3.803578 4.789652 4.712300 29 C 4.520892 5.038528 4.344057 5.137998 5.153572 30 C 4.277715 4.361768 3.843309 4.427350 4.681215 31 C 3.628489 3.091630 2.556931 3.118307 3.634345 32 H 3.125424 4.440466 5.149395 6.560981 7.512624 33 H 1.080963 2.858908 3.495247 4.821318 5.814984 34 H 4.215078 2.624952 1.921622 2.517531 3.105728 35 H 4.912251 2.757057 2.171607 1.093878 2.160373 36 H 8.063796 5.684346 5.844567 4.953085 5.701315 37 H 8.460788 6.448396 6.752566 6.297247 7.059285 38 H 9.903735 8.242380 8.490787 8.261747 8.867028 39 H 8.438128 7.243181 6.900527 7.053294 7.172322 40 H 6.698269 5.112511 4.592053 4.584432 4.738866 41 H 3.752567 3.784733 2.716776 3.877874 3.845724 42 H 5.346217 6.082846 5.428264 6.192955 6.127384 43 H 4.970922 5.045140 4.692797 5.099409 5.394480 44 H 2.759428 1.091476 2.191808 2.837806 4.246134 45 H 3.315834 1.091664 2.183757 2.738531 4.175296 46 H 5.931403 4.199252 2.760670 2.162457 1.092017 47 H 6.775605 4.719225 3.508384 2.175912 1.093365 48 H 5.770929 4.236014 2.811577 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227150 1.371366 0.000000 19 C 7.729402 6.613796 5.697001 0.000000 20 C 3.589496 2.535892 1.466912 4.230231 0.000000 21 C 4.716702 3.035302 2.501084 3.718919 1.401969 22 C 5.971257 4.412373 3.772085 2.452439 2.423553 23 C 6.315909 5.208361 4.266729 1.430294 2.799942 24 C 5.529656 4.940344 3.758782 2.454167 2.423153 25 C 4.145883 3.758132 2.480774 3.721213 1.401720 26 C 3.850960 6.218303 5.724581 10.232442 6.719660 27 C 4.874090 7.224587 6.535320 10.465972 7.335737 28 C 6.135482 8.524780 7.894783 11.802084 8.721276 29 C 6.577675 8.974825 8.533219 12.849024 9.512162 30 C 5.862146 8.191670 7.934905 12.668158 9.052215 31 C 4.509289 6.818793 6.572945 11.426619 7.716739 32 H 6.666090 7.780905 6.865177 8.555231 6.899648 33 H 5.689417 7.583702 7.137583 11.105974 7.960683 34 H 2.466950 4.186246 3.162096 7.043742 3.747571 35 H 2.120462 4.265973 4.329916 9.787328 5.693271 36 H 3.493605 1.080799 2.212814 6.609918 2.938538 37 H 4.822825 2.750448 2.726357 4.587240 2.160743 38 H 6.864139 5.083308 4.650563 2.668744 3.409639 39 H 6.173762 5.880459 4.631047 2.672237 3.408907 40 H 3.759167 4.020340 2.676328 4.599037 2.149701 41 H 4.895914 7.126620 6.261024 9.700377 6.873234 42 H 7.646487 10.046853 9.614000 13.866443 10.585832 43 H 6.503863 8.747548 8.633281 13.561151 9.826193 44 H 3.391124 5.110711 4.976073 9.816684 6.080098 45 H 2.538476 3.851563 3.471623 8.058847 4.408748 46 H 2.756604 4.809124 4.181319 8.533246 5.063879 47 H 2.706573 4.537321 4.425135 9.433724 5.599497 48 H 3.435129 5.729228 5.403272 10.203311 6.511364 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788945 2.426208 1.401182 0.000000 25 C 2.415479 2.790287 2.412741 1.386619 0.000000 26 C 7.977037 9.013363 8.974413 7.877919 6.674579 27 C 8.648598 9.548157 9.309258 8.102550 7.029122 28 C 10.035009 10.933505 10.671097 9.444797 8.397218 29 C 10.789589 11.789163 11.654610 10.482971 9.352363 30 C 10.266569 11.368477 11.397064 10.317782 9.095592 31 C 8.908489 10.036187 10.125518 9.096041 7.839915 32 H 7.636481 8.050566 7.777889 7.044253 6.575820 33 H 8.968318 9.908945 9.951102 9.050010 8.015789 34 H 5.061335 5.945775 5.793716 4.687342 3.507764 35 H 6.794960 8.062338 8.387429 7.527330 6.153509 36 H 2.941106 4.260863 5.276660 5.282337 4.283367 37 H 1.085933 2.137062 3.392378 3.874552 3.402946 38 H 2.151564 1.085309 2.155611 3.407124 3.875523 39 H 3.874241 3.407448 2.155030 1.085331 2.151522 40 H 3.395963 3.875019 3.398656 2.147652 1.084777 41 H 8.202587 8.985996 8.615180 7.357643 6.387565 42 H 11.868784 12.856223 12.693011 11.502125 10.394524 43 H 10.994089 12.148844 12.261179 11.227802 9.972263 44 H 7.022221 8.176176 8.500453 7.740491 6.513581 45 H 5.322954 6.427580 6.748061 6.051836 4.866576 46 H 6.428994 7.407087 7.270069 6.100145 4.873059 47 H 6.816226 7.962907 8.093256 7.106032 5.795422 48 H 7.825850 8.918723 8.900998 7.775115 6.498195 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571833 5.487275 6.306146 7.116072 7.182116 33 H 2.989402 3.377133 3.751219 3.807296 3.456344 34 H 3.193785 3.607895 4.995351 5.875804 5.633261 35 H 2.757309 4.045229 5.007565 5.056797 4.096112 36 H 7.272363 8.299851 9.595393 10.015272 9.187509 37 H 8.271137 9.083906 10.456022 11.095339 10.447614 38 H 9.987156 10.564804 11.950493 12.776857 12.311998 39 H 8.111153 8.150874 9.439177 10.570803 10.547528 40 H 5.867156 6.110353 7.457287 8.459836 8.291744 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711097 3.937646 4.861637 4.910548 3.989979 45 H 3.451618 4.469067 5.685093 6.099252 5.399207 46 H 3.329327 3.690756 4.799105 5.505105 5.269610 47 H 4.014942 4.757333 5.694853 6.019835 5.451277 48 H 2.667964 3.212434 3.980563 4.301677 3.905945 31 32 33 34 35 31 C 0.000000 32 H 6.463113 0.000000 33 H 3.022529 4.157387 0.000000 34 H 4.431276 4.800376 4.800451 0.000000 35 H 2.815102 7.094857 4.787310 3.515919 0.000000 36 H 7.816858 8.576352 8.518215 5.223399 5.213519 37 H 9.067215 8.098317 9.156535 5.586988 6.807447 38 H 10.965855 8.791475 10.750075 6.966149 8.935979 39 H 9.402791 7.105082 9.316440 4.983674 8.067031 40 H 7.093000 6.251685 7.430124 2.742033 5.604556 41 H 3.370407 5.086070 3.914598 3.164250 4.529038 42 H 3.392303 7.889261 4.569478 6.930117 6.067438 43 H 2.136292 7.998576 4.032696 6.554408 4.565083 44 H 2.767156 5.160409 2.733458 3.624367 2.602125 45 H 4.082684 4.580747 3.813223 2.537358 3.037191 46 H 4.264753 7.234212 6.100385 2.667700 3.062574 47 H 4.444923 8.479154 6.765155 3.926423 2.525890 48 H 3.092683 7.761425 5.618129 3.760864 2.483262 36 37 38 39 40 36 H 0.000000 37 H 2.330915 0.000000 38 H 4.731253 2.467761 0.000000 39 H 6.296253 4.959788 4.299592 0.000000 40 H 4.746765 4.296725 4.960275 2.483301 0.000000 41 H 8.201795 8.749687 10.023614 7.304006 5.427273 42 H 11.083719 12.179909 13.848018 11.548566 9.482771 43 H 9.694144 11.090982 13.061095 11.510109 9.209284 44 H 5.999922 7.019530 8.977024 8.267521 6.086613 45 H 4.752744 5.404069 7.238366 6.643131 4.579143 46 H 5.825079 6.874969 8.440288 6.319515 3.974272 47 H 5.436640 7.019865 8.906566 7.510626 5.108774 48 H 6.733910 8.116918 9.917148 8.031380 5.642375 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423704 5.905354 4.471907 0.000000 45 H 4.544723 7.154069 6.047154 1.775763 0.000000 46 H 3.528952 6.471851 6.104938 4.763977 4.384956 47 H 4.924641 6.946428 6.032972 4.946437 4.832047 48 H 3.565918 5.209338 4.607645 4.432760 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342929 0.0740219 0.0660834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0470837320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9927178612 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001227 -0.000009181 0.000004808 2 9 -0.000000673 -0.000000996 0.000000624 3 9 -0.000000612 0.000001488 0.000001878 4 8 -0.000002334 -0.000005276 0.000001697 5 7 -0.000002551 0.000000161 0.000000723 6 7 -0.000000053 -0.000001551 0.000000715 7 7 -0.000002856 -0.000000047 0.000000854 8 7 0.000002086 -0.000001327 -0.000000575 9 7 -0.009858038 0.005780926 -0.008823603 10 6 -0.000000407 0.000000721 0.000001428 11 6 -0.000000463 0.000002458 0.000000224 12 6 0.000000610 0.000000080 0.000000232 13 6 0.000002781 -0.000000222 -0.000000630 14 6 -0.000000213 -0.000002051 -0.000002571 15 6 -0.000002741 -0.000001385 -0.000000392 16 6 0.000007982 -0.000001180 0.000000027 17 6 -0.000007107 0.000004379 0.000001623 18 6 0.000011227 -0.000004928 0.000000781 19 6 0.009591577 -0.005624771 0.008587469 20 6 -0.000025800 0.000014295 -0.000023400 21 6 0.000019441 -0.000019227 0.000041587 22 6 -0.000128707 0.000059551 0.000057350 23 6 0.000314369 -0.000184335 0.000283018 24 6 0.000024354 0.000002713 -0.000151471 25 6 0.000042491 -0.000016822 0.000015015 26 6 0.000000316 0.000000686 -0.000000407 27 6 0.000000880 0.000000052 0.000000607 28 6 0.000002730 0.000000315 -0.000000676 29 6 0.000000281 0.000000528 0.000000329 30 6 0.000000650 -0.000000111 -0.000000179 31 6 0.000000746 -0.000000350 -0.000000641 32 1 -0.000001263 0.000001179 0.000001257 33 1 -0.000000774 0.000000628 0.000000525 34 1 0.000003518 0.000005350 -0.000002064 35 1 0.000001893 0.000002820 0.000001250 36 1 -0.000001422 -0.000000324 0.000000090 37 1 0.000002474 -0.000003718 0.000003491 38 1 0.000001922 -0.000001319 -0.000005216 39 1 -0.000003589 0.000002143 0.000004366 40 1 0.000004443 -0.000002186 0.000001947 41 1 0.000000985 0.000000947 0.000000118 42 1 0.000000867 0.000000564 0.000000314 43 1 0.000000383 -0.000000223 -0.000000224 44 1 -0.000000595 -0.000000690 -0.000001354 45 1 -0.000001070 0.000001265 0.000000601 46 1 0.000001095 -0.000000194 -0.000000455 47 1 0.000000996 -0.000000884 -0.000001464 48 1 0.000001400 0.000000048 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858038 RMS 0.001679335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437883 RMS 0.000895798 Search for a local minimum. Step number 251 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313809 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86054 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11205 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10447 -0.00000 0.00000 -0.00000 -0.00000 -3.10447 D5 1.19010 -0.00000 0.00000 -0.00001 -0.00001 1.19009 D6 -0.92798 -0.00000 0.00000 -0.00001 -0.00001 -0.92799 D7 -3.03147 -0.00000 0.00000 -0.00001 -0.00001 -3.03148 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03825 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10629 D14 -1.58755 0.00000 0.00000 0.00000 0.00000 -1.58754 D15 2.55547 0.00000 0.00000 0.00000 0.00000 2.55548 D16 0.50321 0.00000 0.00000 0.00000 0.00000 0.50321 D17 1.42475 0.00000 0.00000 0.00000 0.00000 1.42475 D18 -0.71542 0.00000 0.00000 0.00000 0.00000 -0.71541 D19 -2.76768 0.00000 0.00000 0.00000 0.00000 -2.76768 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13235 0.00000 0.00000 0.00000 0.00000 3.13236 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02288 -0.00000 0.00000 -0.00000 -0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08684 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10008 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99887 D63 2.33705 0.00000 0.00000 0.00001 0.00001 2.33707 D64 -0.80222 0.00000 0.00000 0.00001 0.00001 -0.80221 D65 -1.81441 0.00000 0.00000 0.00002 0.00002 -1.81439 D66 1.32950 0.00000 0.00000 0.00001 0.00001 1.32952 D67 0.27449 0.00000 0.00000 0.00002 0.00002 0.27451 D68 -2.86478 0.00000 0.00000 0.00001 0.00001 -2.86477 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84754 0.00001 0.00000 0.00002 0.00002 2.84756 D74 -0.29351 0.00001 0.00000 0.00002 0.00002 -0.29350 D75 -0.30880 0.00001 0.00000 0.00002 0.00002 -0.30878 D76 2.83333 0.00001 0.00000 0.00002 0.00002 2.83335 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03699 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 0.00000 0.00000 0.00000 0.00000 -3.13193 D82 0.00323 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03497 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033039 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997934 7.961280 6.676872 2 9 0 -2.063442 10.764353 2.813038 3 9 0 2.428249 9.543288 0.019497 4 8 0 1.047409 8.399145 4.456428 5 7 0 1.089164 11.116080 5.117643 6 7 0 2.052048 10.814468 6.012549 7 7 0 2.795711 12.356201 4.528916 8 7 0 -0.522260 7.364967 6.469283 9 7 0 3.799395 4.343416 11.942449 10 6 0 3.049077 11.586200 5.618306 11 6 0 1.553751 12.025647 4.237729 12 6 0 -0.155906 10.396275 5.119401 13 6 0 -0.093569 9.161767 4.176104 14 6 0 -1.385923 8.298963 4.350482 15 6 0 -1.354098 7.072891 3.431068 16 6 0 -1.511438 7.857982 5.780233 17 6 0 -2.202848 7.294949 8.044491 18 6 0 -0.884928 7.047054 7.757605 19 6 0 3.019476 4.800770 11.244294 20 6 0 0.116467 6.480635 8.667613 21 6 0 -0.086055 6.464034 10.054853 22 6 0 0.860688 5.912208 10.902946 23 6 0 2.040267 5.370503 10.372367 24 6 0 2.257932 5.392925 8.988172 25 6 0 1.302515 5.943852 8.147835 26 6 0 0.035830 9.647300 2.741445 27 6 0 1.180471 9.352338 2.001691 28 6 0 1.317493 9.841225 0.709917 29 6 0 0.344326 10.630021 0.111220 30 6 0 -0.802754 10.931932 0.839257 31 6 0 -0.936553 10.439903 2.128275 32 1 0 3.994495 11.598339 6.142583 33 1 0 0.957782 12.408551 3.421219 34 1 0 0.911110 8.008047 5.338936 35 1 0 -2.250464 8.920908 4.100833 36 1 0 -2.741191 7.099210 8.961008 37 1 0 -0.982615 6.906595 10.478600 38 1 0 0.702859 5.904365 11.976679 39 1 0 3.174231 4.976074 8.582520 40 1 0 1.462960 5.958780 7.075095 41 1 0 1.963245 8.752321 2.449030 42 1 0 0.488705 10.996742 -0.899311 43 1 0 -1.595902 11.543792 0.422277 44 1 0 -0.965964 11.065349 4.823654 45 1 0 -0.324265 10.071438 6.147927 46 1 0 -0.460869 6.479317 3.636769 47 1 0 -2.237510 6.447842 3.587099 48 1 0 -1.328523 7.382772 2.383059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864125 0.000000 3 F 8.733090 5.428642 0.000000 4 O 4.635397 4.239379 4.785618 0.000000 5 N 5.393360 3.920949 5.500719 2.796549 0.000000 6 N 5.838178 5.213122 6.137923 3.043780 1.348693 7 N 7.582570 5.393476 5.327510 4.326673 2.190160 8 N 2.554925 5.224864 7.419591 2.754083 4.300520 9 N 9.328393 12.607436 13.079583 8.947786 9.989609 10 C 7.129302 5.889211 5.992126 3.938775 2.076760 11 C 6.571631 4.087138 4.971955 3.668205 1.348110 12 C 4.053646 3.015541 5.780524 2.424052 1.438166 13 C 4.016261 2.882124 4.876731 1.400715 2.470768 14 C 2.850386 2.983440 5.903701 2.437697 3.827628 15 C 3.745220 3.809465 5.661080 2.928745 5.016118 16 C 1.739052 4.189983 7.179657 2.931385 4.221062 17 C 1.716549 6.278878 9.534286 4.965644 5.831366 18 C 2.543342 6.297298 8.779900 4.057074 5.236737 19 C 8.188980 11.510277 12.199881 7.931739 9.008058 20 C 3.981815 7.574846 9.461189 4.720319 5.919102 21 C 4.704417 8.651398 10.794067 6.030900 6.884672 22 C 6.078434 9.876258 11.579787 6.912114 7.784743 23 C 6.764043 10.152709 11.168911 6.719879 7.844002 24 C 6.289887 9.255204 9.883909 5.571304 7.007248 25 C 4.972687 7.938952 8.960641 4.440724 5.998293 26 C 5.247283 2.379049 3.625395 2.349968 2.985489 27 C 6.422728 3.629744 2.350001 2.636668 3.581659 28 C 7.600108 4.087298 1.341352 4.023541 4.594065 29 C 7.835857 3.621492 2.352049 4.934771 5.084811 30 C 6.908063 2.348026 3.611055 4.787696 4.681650 31 C 5.575177 1.357956 4.070965 3.677104 3.673835 32 H 7.899856 6.962758 6.645941 4.665112 3.118336 33 H 6.784187 3.493003 4.684412 4.141863 2.136726 34 H 4.131935 4.777588 5.740654 0.974862 3.120984 35 H 2.848784 2.256477 6.239793 3.357775 4.123809 36 H 2.454864 7.189586 10.613540 6.027816 6.751171 37 H 4.430238 8.649355 11.312779 6.528037 7.124036 38 H 6.783415 10.735187 12.617169 7.930752 8.623084 39 H 7.116078 9.706921 9.733514 5.767618 7.352044 40 H 4.905932 7.327631 7.972574 3.603537 5.528931 41 H 6.566101 4.516081 2.597016 2.234532 3.670540 42 H 8.875203 4.510986 2.592019 5.978595 6.048018 43 H 7.343027 2.557705 4.511988 5.757628 5.425770 44 H 4.147116 2.310332 6.075959 3.361127 2.076670 45 H 3.446891 3.824442 6.738911 2.745764 2.037289 46 H 4.227900 4.648474 5.551538 2.575361 5.108342 47 H 3.523555 4.388820 6.639192 3.918419 5.933108 48 H 4.643106 3.487131 4.936354 3.313145 5.221183 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328363 6.299712 0.000000 9 N 8.949382 10.962325 7.600133 0.000000 10 C 1.321009 1.357891 5.594409 9.644463 0.000000 11 C 2.205730 1.317770 5.568806 11.109559 2.082092 12 C 2.418193 3.591938 3.338447 9.941604 3.454959 13 C 3.272250 4.321669 2.944645 9.934172 4.223037 14 C 4.572731 5.829157 2.471352 10.008588 5.664144 15 C 5.680252 6.807315 3.163544 10.317564 6.673973 16 C 4.636077 6.352267 1.302431 8.861717 5.892718 17 C 5.883871 7.934805 2.304464 7.741611 7.203049 18 C 5.085710 7.222089 1.375634 6.838528 6.376271 19 C 8.029423 10.110931 6.474545 1.142307 8.814459 20 C 5.438560 7.670035 2.454112 5.371798 6.630630 21 C 6.311733 8.576607 3.722669 4.812148 7.466497 22 C 7.026199 9.268097 4.866254 3.489653 8.056715 23 C 6.974589 9.138741 5.077252 2.571886 7.890100 24 C 6.187879 8.286217 4.238304 3.493613 7.094967 25 C 5.370674 7.512950 2.857780 4.816108 6.425347 26 C 4.015911 4.260298 4.406505 11.267390 4.595141 27 C 4.357116 4.244886 5.177675 11.435328 4.643462 28 C 5.441018 4.805724 6.533517 12.749725 5.489590 29 C 6.146220 5.339009 7.199758 13.836071 6.209505 30 C 5.909877 5.347062 6.670765 13.706538 6.172842 31 C 4.915244 4.833742 5.335843 12.486567 5.420291 32 H 2.098682 2.148339 6.199133 9.290340 1.081124 33 H 3.233189 2.146558 6.076098 12.071972 3.142764 34 H 3.103464 4.807733 1.935404 8.085672 4.177574 35 H 5.074627 6.119508 3.319216 10.910782 6.123042 36 H 6.743269 8.828174 3.347084 7.698225 8.051952 37 H 6.665302 8.909135 4.061607 5.619640 7.859751 38 H 7.842210 10.073500 5.828009 3.467892 8.844031 39 H 6.476950 8.428597 4.882276 3.475659 7.245411 40 H 5.005370 7.013290 2.507084 5.635553 6.025434 41 H 4.118131 4.243451 4.925944 10.627082 4.387962 42 H 7.088799 6.052772 8.276957 14.837055 7.027254 43 H 6.714953 6.067186 7.428430 14.617421 6.969673 44 H 3.253431 3.987902 4.074040 10.888998 4.125932 45 H 2.493448 4.192325 2.732665 9.131883 3.735564 46 H 5.545504 6.777831 2.968380 9.575815 6.505879 47 H 6.584112 7.818506 3.477094 10.520680 7.646994 48 H 6.031417 6.808010 4.165046 11.265663 6.877428 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304432 1.554897 0.000000 14 C 4.747902 2.550077 1.563655 0.000000 15 C 5.799662 3.915483 2.550963 1.532837 0.000000 16 C 5.398531 2.952474 2.506679 1.501468 2.481874 17 C 7.140236 4.729096 4.785236 3.914219 4.696100 18 C 6.566816 4.325376 4.233841 3.664254 4.351977 19 C 10.170504 8.882964 8.869535 8.897727 9.237813 20 C 7.241327 5.291147 5.235096 4.919463 5.471264 21 C 8.213369 6.310791 6.468192 6.131596 6.771496 22 C 9.070810 7.388486 7.531311 7.326572 7.879177 23 C 9.064293 7.594420 7.571037 7.521818 7.912108 24 C 8.188748 6.769603 6.549024 6.575021 6.837430 25 C 7.234658 5.578752 5.298931 5.214800 5.529938 26 C 3.193664 2.500480 1.520110 2.535428 3.005838 27 C 3.505109 3.549059 2.527364 3.634941 3.696355 28 C 4.156077 4.682150 3.803578 4.789649 4.712296 29 C 4.520902 5.038525 4.344054 5.137989 5.153562 30 C 4.277726 4.361762 3.843303 4.427336 4.681203 31 C 3.628498 3.091625 2.556924 3.118294 3.634334 32 H 3.125426 4.440460 5.149387 6.560976 7.512618 33 H 1.080964 2.858912 3.495254 4.821327 5.814994 34 H 4.215063 2.624948 1.921621 2.517546 3.105743 35 H 4.912250 2.757057 2.171607 1.093879 2.160376 36 H 8.063849 5.684389 5.844600 4.953090 5.701311 37 H 8.460870 6.448437 6.752604 6.297236 7.059275 38 H 9.903811 8.242391 8.490815 8.261719 8.867017 39 H 8.437988 7.243037 6.900365 7.053137 7.172158 40 H 6.698191 5.112419 4.591955 4.584333 4.738775 41 H 3.752572 3.784741 2.716783 3.877883 3.845731 42 H 5.346228 6.082842 5.428261 6.192945 6.127374 43 H 4.970933 5.045132 4.692789 5.099392 5.394465 44 H 2.759428 1.091476 2.191808 2.837807 4.246135 45 H 3.315831 1.091664 2.183760 2.738538 4.175303 46 H 5.931410 4.199257 2.760675 2.162458 1.092017 47 H 6.775610 4.719232 3.508390 2.175915 1.093366 48 H 5.770927 4.236012 2.811574 2.171049 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227132 1.371375 0.000000 19 C 7.728628 6.613043 5.696241 0.000000 20 C 3.589446 2.535864 1.466880 4.229503 0.000000 21 C 4.716691 3.035257 2.501091 3.718272 1.402043 22 C 5.971198 4.412255 3.772032 2.451975 2.423570 23 C 6.315841 5.208312 4.266681 1.429582 2.799926 24 C 5.529514 4.940322 3.758724 2.453708 2.423169 25 C 4.145813 3.758153 2.480775 3.720571 1.401791 26 C 3.850965 6.218322 5.724590 10.231786 6.719653 27 C 4.874101 7.224620 6.535347 10.465392 7.335755 28 C 6.135487 8.524804 7.894805 11.801526 8.721292 29 C 6.577672 8.974830 8.533224 12.848421 9.512159 30 C 5.862136 8.191660 7.934895 12.667493 9.052191 31 C 4.509280 6.818786 6.572933 11.425926 7.716708 32 H 6.666098 7.780969 6.865221 8.554828 6.899694 33 H 5.689436 7.583743 7.137610 11.105378 7.960694 34 H 2.466983 4.186319 3.162154 7.043088 3.747604 35 H 2.120461 4.265963 4.329896 9.786564 5.693221 36 H 3.493616 1.080801 2.212829 6.609199 2.938524 37 H 4.822805 2.750396 2.726369 4.586667 2.160809 38 H 6.864086 5.083204 4.650526 2.668525 3.409672 39 H 6.173629 5.880445 4.631006 2.672026 3.408939 40 H 3.759080 4.020351 2.676329 4.598473 2.149766 41 H 4.895935 7.126671 6.261069 9.699848 6.873275 42 H 7.646483 10.046856 9.614005 13.865858 10.585831 43 H 6.503847 8.747525 8.633260 13.560462 9.826155 44 H 3.391134 5.110733 4.976076 9.815972 6.080072 45 H 2.538496 3.851612 3.471643 8.058133 4.408733 46 H 2.756601 4.809133 4.181320 8.532570 5.063863 47 H 2.706569 4.537305 4.425116 9.432994 5.599456 48 H 3.435124 5.729220 5.403261 10.202613 6.511334 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789150 2.426584 1.401384 0.000000 25 C 2.415664 2.790493 2.412788 1.386545 0.000000 26 C 7.977090 9.013402 8.974393 7.877756 6.674509 27 C 8.648688 9.548252 9.309268 8.102395 7.029066 28 C 10.035097 10.933604 10.671114 9.444644 8.397164 29 C 10.789648 11.789221 11.654607 10.482811 9.352298 30 C 10.266595 11.368487 11.397036 10.317616 9.095516 31 C 8.908508 10.036182 10.125478 9.095873 7.839834 32 H 7.636611 8.050708 7.777919 7.044161 6.575790 33 H 8.968387 9.908993 9.951097 9.049882 8.015739 34 H 5.061441 5.945864 5.793708 4.687186 3.507708 35 H 6.794942 8.062275 8.387364 7.527176 6.153434 36 H 2.941036 4.260708 5.276618 5.282365 4.283417 37 H 1.085929 2.136970 3.392444 3.874754 3.403110 38 H 2.151519 1.085299 2.155804 3.407492 3.875719 39 H 3.874436 3.407816 2.155226 1.085321 2.151479 40 H 3.396128 3.875223 3.398728 2.147565 1.084775 41 H 8.202708 8.986132 8.615212 7.357496 6.387522 42 H 11.868845 12.856288 12.693014 11.501967 10.394462 43 H 10.994094 12.148828 12.261138 11.227634 9.972181 44 H 7.022235 8.176143 8.500406 7.740356 6.513518 45 H 5.322986 6.427559 6.748014 6.051712 4.866519 46 H 6.429037 7.407122 7.270036 6.099970 4.872983 47 H 6.816220 7.962874 8.093200 7.105873 5.795351 48 H 7.825869 8.918727 8.900955 7.774938 6.498115 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571833 5.487280 6.306159 7.116088 7.182128 33 H 2.989415 3.377143 3.751229 3.807308 3.456360 34 H 3.193779 3.607891 4.995348 5.875798 5.633253 35 H 2.757304 4.045225 5.007556 5.056779 4.096091 36 H 7.272384 8.299886 9.595418 10.015277 9.187498 37 H 8.271171 9.083975 10.456085 11.095370 10.447613 38 H 9.987194 10.564896 11.950588 12.776912 12.312005 39 H 8.110984 8.150710 9.439017 10.570638 10.547358 40 H 5.867061 6.110275 7.457213 8.459750 8.291644 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711098 3.937648 4.861634 4.910540 3.989970 45 H 3.451620 4.469072 5.685096 6.099250 5.399201 46 H 3.329329 3.690762 4.799110 5.505104 5.269605 47 H 4.014939 4.757332 5.694845 6.019819 5.451258 48 H 2.667955 3.212426 3.980552 4.301662 3.905930 31 32 33 34 35 31 C 0.000000 32 H 6.463116 0.000000 33 H 3.022546 4.157389 0.000000 34 H 4.431267 4.800345 4.800443 0.000000 35 H 2.815083 7.094850 4.787314 3.515930 0.000000 36 H 7.816852 8.576429 8.518260 5.223475 5.213510 37 H 9.067211 8.098465 9.156598 5.587087 6.807408 38 H 10.965849 8.791638 10.750131 6.966239 8.935916 39 H 9.402619 7.104964 9.316297 4.983514 8.066879 40 H 7.092894 6.251630 7.430044 2.741948 5.604458 41 H 3.370408 5.086072 3.914605 3.164251 4.529042 42 H 3.392302 7.889280 4.569488 6.930111 6.067420 43 H 2.136292 7.998588 4.032712 6.554399 4.565058 44 H 2.767149 5.160407 2.733462 3.624365 2.602122 45 H 4.082678 4.580736 3.813224 2.537361 3.037195 46 H 4.264748 7.234207 6.100398 2.667717 3.062576 47 H 4.444908 8.479151 6.765166 3.926446 2.525895 48 H 3.092670 7.761414 5.618134 3.760869 2.483261 36 37 38 39 40 36 H 0.000000 37 H 2.330832 0.000000 38 H 4.731111 2.467697 0.000000 39 H 6.296283 4.959979 4.299968 0.000000 40 H 4.746803 4.296864 4.960469 2.483242 0.000000 41 H 8.201850 8.749788 10.023748 7.303849 5.427212 42 H 11.083721 12.179940 13.848079 11.548402 9.482688 43 H 9.694118 11.090958 13.061074 11.509937 9.209179 44 H 5.999948 7.019539 8.976998 8.267379 6.086519 45 H 4.752798 5.404108 7.238359 6.643000 4.579057 46 H 5.825088 6.874986 8.440316 6.319346 3.974187 47 H 5.436623 7.019830 8.906525 7.510477 5.108696 48 H 6.733903 8.116907 9.917144 8.031208 5.642281 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423710 5.905345 4.471896 0.000000 45 H 4.544734 7.154066 6.047144 1.775764 0.000000 46 H 3.528965 6.471850 6.104930 4.763981 4.384963 47 H 4.924648 6.946410 6.032949 4.946441 4.832059 48 H 3.565915 5.209323 4.607630 4.432757 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344395 0.0740761 0.0661361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9335536113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8792067964 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000347 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002446 0.000006633 -0.000028290 2 9 0.000002187 0.000000894 -0.000004339 3 9 0.000007256 -0.000000179 -0.000003850 4 8 0.000002266 0.000005093 -0.000012484 5 7 0.000004528 0.000002633 0.000001717 6 7 -0.000001212 0.000003248 -0.000004170 7 7 0.000005662 0.000004043 0.000001162 8 7 -0.000005746 0.000011458 0.000003802 9 7 0.035487160 -0.020804612 0.031762453 10 6 -0.000003284 0.000001197 -0.000000899 11 6 -0.000004203 -0.000003136 0.000004431 12 6 -0.000005652 -0.000003782 0.000002082 13 6 -0.000001846 -0.000009584 0.000001726 14 6 0.000001360 -0.000005589 0.000000038 15 6 -0.000000853 0.000004254 -0.000003548 16 6 -0.000023894 0.000007269 -0.000000502 17 6 0.000028253 -0.000007976 -0.000005503 18 6 -0.000042121 0.000008031 -0.000007105 19 6 -0.034530685 0.020247674 -0.030907951 20 6 0.000093165 -0.000048931 0.000083855 21 6 -0.000078849 0.000053072 -0.000152674 22 6 0.000461106 -0.000213889 -0.000206603 23 6 -0.001132865 0.000663637 -0.001017794 24 6 -0.000087386 -0.000008686 0.000546414 25 6 -0.000145033 0.000076660 -0.000052289 26 6 0.000003531 0.000001156 0.000002803 27 6 -0.000000416 0.000002034 -0.000000972 28 6 -0.000005965 0.000002334 0.000004206 29 6 0.000002191 -0.000000069 -0.000000464 30 6 -0.000000405 0.000000359 0.000000145 31 6 -0.000001881 -0.000000141 0.000001177 32 1 -0.000001027 0.000001208 0.000001173 33 1 -0.000000931 -0.000000021 0.000000752 34 1 -0.000005569 -0.000005424 0.000014513 35 1 0.000002413 0.000001363 0.000001089 36 1 0.000003225 -0.000001721 -0.000003893 37 1 -0.000013633 0.000006816 -0.000014428 38 1 -0.000011186 0.000002330 0.000018191 39 1 0.000014691 -0.000004104 -0.000013659 40 1 -0.000014688 0.000006828 -0.000006582 41 1 -0.000000039 0.000000556 0.000001784 42 1 0.000000876 0.000000621 -0.000000001 43 1 0.000000200 -0.000000169 -0.000000375 44 1 0.000000125 -0.000000293 -0.000000934 45 1 -0.000002264 -0.000001737 -0.000001624 46 1 0.000000942 -0.000000329 0.000000756 47 1 0.000001272 0.000000559 0.000000458 48 1 0.000001669 -0.000001588 -0.000003795 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487160 RMS 0.006045037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971495 RMS 0.003224568 Search for a local minimum. Step number 252 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92890 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09213 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13705 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10447 0.00000 0.00000 0.00000 0.00000 -3.10447 D5 1.19009 0.00000 0.00000 0.00000 0.00000 1.19009 D6 -0.92799 0.00000 0.00000 0.00000 0.00000 -0.92799 D7 -3.03148 -0.00000 0.00000 -0.00000 -0.00000 -3.03148 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03825 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10629 -0.00000 0.00000 -0.00000 -0.00000 0.10629 D14 -1.58754 0.00000 0.00000 0.00000 0.00000 -1.58754 D15 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 D16 0.50321 0.00000 0.00000 0.00000 0.00000 0.50321 D17 1.42475 0.00000 0.00000 0.00000 0.00000 1.42475 D18 -0.71541 0.00000 0.00000 0.00000 0.00000 -0.71541 D19 -2.76768 0.00000 0.00000 0.00000 0.00000 -2.76768 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99887 -0.00000 0.00000 -0.00000 -0.00000 0.99887 D63 2.33707 0.00001 0.00000 0.00001 0.00001 2.33707 D64 -0.80221 0.00001 0.00000 0.00001 0.00001 -0.80221 D65 -1.81439 0.00000 0.00000 0.00000 0.00000 -1.81439 D66 1.32952 0.00000 0.00000 0.00000 0.00000 1.32952 D67 0.27451 0.00000 0.00000 0.00000 0.00000 0.27451 D68 -2.86477 0.00001 0.00000 0.00000 0.00000 -2.86477 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84756 -0.00000 0.00000 -0.00000 -0.00000 2.84756 D74 -0.29350 -0.00000 0.00000 -0.00000 -0.00000 -0.29350 D75 -0.30878 0.00000 0.00000 0.00000 0.00000 -0.30878 D76 2.83335 0.00000 0.00000 0.00000 0.00000 2.83335 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03699 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10407 D81 -3.13193 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00702 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03497 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00983 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051971 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998490 7.961733 6.676255 2 9 0 -2.063514 10.764749 2.812444 3 9 0 2.428347 9.543343 0.019322 4 8 0 1.047028 8.399317 4.456129 5 7 0 1.088918 11.116257 5.117334 6 7 0 2.051710 10.814588 6.012317 7 7 0 2.795595 12.356266 4.528736 8 7 0 -0.522841 7.365274 6.468851 9 7 0 3.816888 4.332626 11.958961 10 6 0 3.048821 11.586254 5.618150 11 6 0 1.553635 12.025789 4.237454 12 6 0 -0.156204 10.396534 5.118991 13 6 0 -0.093871 9.162017 4.175705 14 6 0 -1.386295 8.299304 4.349980 15 6 0 -1.354478 7.073227 3.430573 16 6 0 -1.511947 7.858344 5.779725 17 6 0 -2.203519 7.295357 8.043937 18 6 0 -0.885600 7.047383 7.757155 19 6 0 3.018969 4.800606 11.244585 20 6 0 0.115725 6.480902 8.667253 21 6 0 -0.086830 6.464296 10.054414 22 6 0 0.859931 5.912373 10.902548 23 6 0 2.039360 5.370669 10.372155 24 6 0 2.257062 5.393079 8.988170 25 6 0 1.301737 5.944062 8.147643 26 6 0 0.035684 9.647539 2.741055 27 6 0 1.180370 9.352493 2.001405 28 6 0 1.317546 9.841364 0.709642 29 6 0 0.344491 10.630226 0.110852 30 6 0 -0.802633 10.932223 0.838783 31 6 0 -0.936586 10.440211 2.127792 32 1 0 3.994198 11.598334 6.142503 33 1 0 0.957756 12.408726 3.420895 34 1 0 0.910619 8.008230 5.338634 35 1 0 -2.250776 8.921303 4.100259 36 1 0 -2.741934 7.099655 8.960417 37 1 0 -0.983385 6.906902 10.478135 38 1 0 0.702043 5.904540 11.976282 39 1 0 3.173380 4.976168 8.582596 40 1 0 1.462294 5.958954 7.074917 41 1 0 1.963060 8.752422 2.448820 42 1 0 0.488989 10.996932 -0.899668 43 1 0 -1.595699 11.544139 0.421727 44 1 0 -0.966191 11.065663 4.823174 45 1 0 -0.324673 10.071710 6.147503 46 1 0 -0.461304 6.479595 3.636348 47 1 0 -2.237944 6.448238 3.586539 48 1 0 -1.328800 7.383099 2.382562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864166 0.000000 3 F 8.733087 5.428644 0.000000 4 O 4.635370 4.239391 4.785614 0.000000 5 N 5.393344 3.920957 5.500714 2.796553 0.000000 6 N 5.838160 5.213132 6.137908 3.043788 1.348691 7 N 7.582557 5.393471 5.327497 4.326685 2.190163 8 N 2.554920 5.224884 7.419564 2.754048 4.300493 9 N 9.355575 12.633690 13.100940 8.972324 10.013358 10 C 7.129285 5.889213 5.992108 3.938787 2.076761 11 C 6.571616 4.087132 4.971951 3.668211 1.348109 12 C 4.053630 3.015555 5.780524 2.424052 1.438170 13 C 4.016247 2.882138 4.876732 1.400714 2.470771 14 C 2.850383 2.983464 5.903705 2.437690 3.827628 15 C 3.745219 3.809481 5.661084 2.928738 5.016118 16 C 1.739041 4.190008 7.179651 2.931367 4.221050 17 C 1.716563 6.278917 9.534258 4.965596 5.831331 18 C 2.543360 6.297337 8.779871 4.057037 5.236708 19 C 8.189760 11.511022 12.200366 7.932365 9.008648 20 C 3.981867 7.574907 9.461157 4.720297 5.919083 21 C 4.704469 8.651433 10.793967 6.030815 6.884611 22 C 6.078556 9.876328 11.579658 6.912034 7.784699 23 C 6.764112 10.152777 11.168871 6.719880 7.843995 24 C 6.289973 9.255366 9.884041 5.571449 7.007331 25 C 4.972719 7.939036 8.960674 4.440769 5.998305 26 C 5.247281 2.379052 3.625400 2.349969 2.985487 27 C 6.422718 3.629743 2.350005 2.636664 3.581653 28 C 7.600109 4.087296 1.341356 4.023537 4.594059 29 C 7.835873 3.621490 2.352051 4.934769 5.084807 30 C 6.908088 2.348022 3.611057 4.787698 4.681649 31 C 5.575197 1.357955 4.070969 3.677108 3.673836 32 H 7.899838 6.962761 6.645918 4.665124 3.118336 33 H 6.784173 3.492986 4.684416 4.141865 2.136723 34 H 4.131891 4.777604 5.740658 0.974870 3.120993 35 H 2.848791 2.256507 6.239805 3.357770 4.123812 36 H 2.454871 7.189627 10.613510 6.027766 6.751134 37 H 4.430305 8.649421 11.312715 6.527973 7.123994 38 H 6.783529 10.735263 12.617049 7.930677 8.623041 39 H 7.116158 9.707079 9.733645 5.767760 7.352123 40 H 4.905981 7.327732 7.972611 3.603591 5.528952 41 H 6.566078 4.516081 2.597019 2.234522 3.670533 42 H 8.875222 4.510982 2.592020 5.978593 6.048014 43 H 7.343063 2.557700 4.511990 5.757631 5.425770 44 H 4.147111 2.310347 6.075964 3.361126 2.076671 45 H 3.446865 3.824459 6.738909 2.745762 2.037294 46 H 4.227893 4.648487 5.551533 2.575352 5.108340 47 H 3.523556 4.388839 6.639200 3.918409 5.933106 48 H 4.643111 3.487142 4.936366 3.313145 5.221188 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328338 6.299688 0.000000 9 N 8.971860 10.983173 7.627026 0.000000 10 C 1.321009 1.357890 5.594385 9.664933 0.000000 11 C 2.205725 1.317773 5.568778 11.132329 2.082089 12 C 2.418199 3.591945 3.338425 9.967027 3.454965 13 C 3.272255 4.321674 2.944625 9.959726 4.223042 14 C 4.572735 5.829159 2.471352 10.035151 5.664147 15 C 5.680256 6.807317 3.163549 10.343468 6.673976 16 C 4.636069 6.352259 1.302437 8.888765 5.892710 17 C 5.883829 7.934770 2.304444 7.768558 7.203007 18 C 5.085675 7.222058 1.375637 6.865747 6.376234 19 C 8.029957 10.111405 6.475305 1.168766 8.814912 20 C 5.438526 7.670001 2.454150 5.398986 6.630588 21 C 6.311651 8.576525 3.722651 4.838423 7.466404 22 C 7.026123 9.268011 4.866277 3.514997 8.056613 23 C 6.974567 9.138708 5.077313 2.599057 7.890061 24 C 6.187942 8.286286 4.238441 3.518980 7.095021 25 C 5.370671 7.512952 2.857844 4.842402 6.425338 26 C 4.015908 4.260295 4.406489 11.292281 4.595137 27 C 4.357106 4.244880 5.177649 11.458762 4.643452 28 C 5.441005 4.805710 6.533493 12.772631 5.489573 29 C 6.146209 5.338991 7.199745 13.859834 6.209487 30 C 5.909871 5.347046 6.670763 13.731461 6.172829 31 C 4.915243 4.833733 5.335843 12.511995 5.420285 32 H 2.098682 2.148337 6.199108 9.308767 1.081124 33 H 3.233184 2.146560 6.076069 12.095314 3.142761 34 H 3.103480 4.807753 1.935353 8.110808 4.177594 35 H 5.074632 6.119512 3.319219 10.937628 6.123046 36 H 6.743222 8.828135 3.347062 7.724368 8.051904 37 H 6.665234 8.909074 4.061597 5.644676 7.859674 38 H 7.842134 10.073414 5.828026 3.489051 8.843929 39 H 6.477008 8.428662 4.882397 3.496869 7.245460 40 H 5.005369 7.013296 2.507153 5.660649 6.025425 41 H 4.118119 4.243449 4.925905 10.649604 4.387954 42 H 7.088786 6.052751 8.276945 14.860425 7.027233 43 H 6.714949 6.067169 7.428435 14.642739 6.969660 44 H 3.253433 3.987905 4.074026 10.914719 4.125933 45 H 2.493460 4.192335 2.732642 9.157656 3.735575 46 H 5.545506 6.777832 2.968381 9.600953 6.505881 47 H 6.584113 7.818506 3.477104 10.546766 7.646995 48 H 6.031425 6.808016 4.165050 11.291187 6.877435 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304433 1.554897 0.000000 14 C 4.747899 2.550073 1.563651 0.000000 15 C 5.799659 3.915480 2.550960 1.532836 0.000000 16 C 5.398518 2.952460 2.506668 1.501468 2.481878 17 C 7.140203 4.729070 4.785212 3.914215 4.696098 18 C 6.566787 4.325360 4.233828 3.664266 4.351991 19 C 10.171055 8.883638 8.870217 8.898473 9.238540 20 C 7.241303 5.291151 5.235104 4.919502 5.471303 21 C 8.213303 6.310761 6.468150 6.131593 6.771483 22 C 9.070753 7.388488 7.531291 7.326604 7.879188 23 C 9.064276 7.594441 7.571062 7.521875 7.912167 24 C 8.188831 6.769709 6.549168 6.575181 6.837616 25 C 7.234669 5.578784 5.298986 5.214876 5.530031 26 C 3.193658 2.500479 1.520111 2.535430 3.005840 27 C 3.505103 3.549055 2.527361 3.634940 3.696354 28 C 4.156069 4.682148 3.803578 4.789652 4.712299 29 C 4.520892 5.038528 4.344057 5.137998 5.153571 30 C 4.277716 4.361767 3.843309 4.427350 4.681214 31 C 3.628489 3.091630 2.556931 3.118307 3.634344 32 H 3.125424 4.440466 5.149392 6.560979 7.512622 33 H 1.080964 2.858908 3.495251 4.821320 5.814987 34 H 4.215074 2.624947 1.921621 2.517534 3.105735 35 H 4.912250 2.757055 2.171606 1.093878 2.160373 36 H 8.063813 5.684361 5.844573 4.953084 5.701307 37 H 8.460826 6.448425 6.752585 6.297254 7.059285 38 H 9.903755 8.242393 8.490797 8.261752 8.867032 39 H 8.438068 7.243138 6.900504 7.053291 7.172342 40 H 6.698210 5.112465 4.592025 4.584429 4.738887 41 H 3.752569 3.784732 2.716776 3.877874 3.845724 42 H 5.346217 6.082846 5.428264 6.192955 6.127383 43 H 4.970922 5.045140 4.692797 5.099409 5.394479 44 H 2.759426 1.091476 2.191808 2.837805 4.246133 45 H 3.315834 1.091664 2.183757 2.738531 4.175297 46 H 5.931406 4.199253 2.760671 2.162457 1.092017 47 H 6.775606 4.719225 3.508385 2.175912 1.093365 48 H 5.770929 4.236014 2.811576 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227150 1.371366 0.000000 19 C 7.729402 6.613797 5.697002 0.000000 20 C 3.589496 2.535893 1.466912 4.230232 0.000000 21 C 4.716703 3.035301 2.501084 3.718919 1.401970 22 C 5.971258 4.412373 3.772085 2.452439 2.423554 23 C 6.315910 5.208363 4.266730 1.430294 2.799942 24 C 5.529655 4.940346 3.758782 2.454167 2.423153 25 C 4.145881 3.758135 2.480775 3.721213 1.401720 26 C 3.850961 6.218308 5.724582 10.232437 6.719659 27 C 4.874091 7.224591 6.535322 10.465969 7.335737 28 C 6.135482 8.524784 7.894785 11.802081 8.721276 29 C 6.577676 8.974829 8.533220 12.849020 9.512162 30 C 5.862147 8.191674 7.934906 12.668153 9.052214 31 C 4.509290 6.818797 6.572945 11.426613 7.716738 32 H 6.666091 7.780923 6.865179 8.555198 6.899640 33 H 5.689420 7.583714 7.137585 11.105954 7.960678 34 H 2.466952 4.186252 3.162099 7.043738 3.747571 35 H 2.120461 4.265974 4.329916 9.787326 5.693270 36 H 3.493605 1.080799 2.212814 6.609920 2.938539 37 H 4.822829 2.750445 2.726358 4.587239 2.160743 38 H 6.864141 5.083306 4.650563 2.668744 3.409639 39 H 6.173760 5.880462 4.631048 2.672237 3.408907 40 H 3.759165 4.020344 2.676329 4.599037 2.149701 41 H 4.895915 7.126623 6.261026 9.700375 6.873235 42 H 7.646488 10.046857 9.614001 13.866439 10.585832 43 H 6.503864 8.747553 8.633282 13.561145 9.826191 44 H 3.391126 5.110724 4.976074 9.816667 6.080092 45 H 2.538478 3.851579 3.471624 8.058829 4.408740 46 H 2.756603 4.809118 4.181322 8.533262 5.063888 47 H 2.706572 4.537311 4.425138 9.433742 5.599507 48 H 3.435129 5.729223 5.403275 10.203323 6.511371 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788945 2.426208 1.401182 0.000000 25 C 2.415479 2.790287 2.412741 1.386619 0.000000 26 C 7.977046 9.013369 8.974409 7.877905 6.674566 27 C 8.648608 9.548165 9.309255 8.102537 7.029109 28 C 10.035020 10.933514 10.671096 9.444785 8.397206 29 C 10.789598 11.789170 11.654607 10.482958 9.352351 30 C 10.266577 11.368482 11.397060 10.317769 9.095579 31 C 8.908497 10.036191 10.125514 9.096027 7.839902 32 H 7.636503 8.050578 7.777863 7.044193 6.575768 33 H 8.968332 9.908951 9.951087 9.049975 8.015757 34 H 5.061345 5.945782 5.793713 4.687327 3.507748 35 H 6.794962 8.062338 8.387428 7.527326 6.153506 36 H 2.941103 4.260862 5.276662 5.282341 4.283372 37 H 1.085933 2.137061 3.392378 3.874552 3.402946 38 H 2.151564 1.085309 2.155611 3.407124 3.875523 39 H 3.874241 3.407448 2.155030 1.085331 2.151522 40 H 3.395962 3.875019 3.398656 2.147652 1.084777 41 H 8.202599 8.986005 8.615179 7.357630 6.387552 42 H 11.868794 12.856230 12.693009 11.502112 10.394513 43 H 10.994096 12.148848 12.261174 11.227789 9.972250 44 H 7.022230 8.176179 8.500439 7.740462 6.513554 45 H 5.322965 6.427583 6.748045 6.051804 4.866544 46 H 6.428999 7.407095 7.270084 6.100166 4.873078 47 H 6.816227 7.962912 8.093273 7.106058 5.795447 48 H 7.825854 8.918729 8.901009 7.775129 6.498208 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571829 5.487269 6.306140 7.116067 7.182113 33 H 2.989406 3.377139 3.751226 3.807301 3.456347 34 H 3.193785 3.607895 4.995352 5.875804 5.633261 35 H 2.757310 4.045229 5.007566 5.056797 4.096113 36 H 7.272368 8.299855 9.595397 10.015276 9.187513 37 H 8.271155 9.083926 10.456042 11.095358 10.447631 38 H 9.987167 10.564817 11.950507 12.776870 12.312008 39 H 8.111131 8.150852 9.439156 10.570782 10.547508 40 H 5.867132 6.110328 7.457264 8.459815 8.291723 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711097 3.937646 4.861636 4.910547 3.989978 45 H 3.451618 4.469067 5.685093 6.099252 5.399207 46 H 3.329327 3.690756 4.799105 5.505104 5.269609 47 H 4.014942 4.757333 5.694852 6.019833 5.451275 48 H 2.667963 3.212434 3.980562 4.301675 3.905943 31 32 33 34 35 31 C 0.000000 32 H 6.463110 0.000000 33 H 3.022532 4.157387 0.000000 34 H 4.431276 4.800366 4.800449 0.000000 35 H 2.815103 7.094855 4.787310 3.515920 0.000000 36 H 7.816864 8.576376 8.518230 5.223405 5.213518 37 H 9.067232 8.098368 9.156568 5.587007 6.807452 38 H 10.965864 8.791505 10.750092 6.966160 8.935980 39 H 9.402770 7.104990 9.316387 4.983651 8.067026 40 H 7.092978 6.251603 7.430074 2.741999 5.604551 41 H 3.370407 5.086063 3.914605 3.164251 4.529038 42 H 3.392303 7.889255 4.569482 6.930117 6.067439 43 H 2.136292 7.998573 4.032697 6.554407 4.565084 44 H 2.767156 5.160410 2.733455 3.624363 2.602123 45 H 4.082684 4.580748 3.813222 2.537354 3.037189 46 H 4.264752 7.234210 6.100389 2.667709 3.062574 47 H 4.444921 8.479153 6.765157 3.926431 2.525890 48 H 3.092681 7.761422 5.618132 3.760870 2.483262 36 37 38 39 40 36 H 0.000000 37 H 2.330905 0.000000 38 H 4.731249 2.467760 0.000000 39 H 6.296259 4.959788 4.299592 0.000000 40 H 4.746772 4.296726 4.960275 2.483300 0.000000 41 H 8.201799 8.749708 10.023629 7.303984 5.427246 42 H 11.083723 12.179928 13.848031 11.548545 9.482750 43 H 9.694149 11.090998 13.061104 11.510089 9.209264 44 H 5.999938 7.019556 8.977035 8.267481 6.086572 45 H 4.752762 5.404099 7.238378 6.643087 4.579095 46 H 5.825071 6.874970 8.440294 6.319540 3.974299 47 H 5.436627 7.019857 8.906566 7.510659 5.108810 48 H 6.733904 8.116919 9.917153 8.031398 5.642392 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423704 5.905353 4.471907 0.000000 45 H 4.544723 7.154069 6.047153 1.775763 0.000000 46 H 3.528953 6.471850 6.104936 4.763977 4.384958 47 H 4.924642 6.946426 6.032969 4.946436 4.832048 48 H 3.565919 5.209337 4.607642 4.432758 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342928 0.0740221 0.0660834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0472633851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9928975182 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000536 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001212 -0.000009131 0.000004824 2 9 -0.000000672 -0.000000994 0.000000624 3 9 -0.000000612 0.000001489 0.000001878 4 8 -0.000002311 -0.000005230 0.000001717 5 7 -0.000002536 0.000000135 0.000000707 6 7 -0.000000061 -0.000001536 0.000000728 7 7 -0.000002857 -0.000000045 0.000000856 8 7 0.000002086 -0.000001335 -0.000000579 9 7 -0.009858065 0.005780843 -0.008823614 10 6 -0.000000408 0.000000723 0.000001429 11 6 -0.000000463 0.000002459 0.000000225 12 6 0.000000614 0.000000097 0.000000229 13 6 0.000002767 -0.000000196 -0.000000626 14 6 -0.000000210 -0.000002024 -0.000002548 15 6 -0.000002708 -0.000001385 -0.000000390 16 6 0.000007970 -0.000001200 0.000000019 17 6 -0.000007120 0.000004336 0.000001610 18 6 0.000011231 -0.000004907 0.000000789 19 6 0.009591602 -0.005624691 0.008587479 20 6 -0.000025804 0.000014282 -0.000023403 21 6 0.000019461 -0.000019184 0.000041592 22 6 -0.000128711 0.000059542 0.000057349 23 6 0.000314370 -0.000184330 0.000283019 24 6 0.000024357 0.000002718 -0.000151471 25 6 0.000042468 -0.000016870 0.000015011 26 6 0.000000292 0.000000651 -0.000000421 27 6 0.000000890 0.000000071 0.000000615 28 6 0.000002730 0.000000314 -0.000000676 29 6 0.000000282 0.000000530 0.000000329 30 6 0.000000651 -0.000000111 -0.000000179 31 6 0.000000745 -0.000000351 -0.000000642 32 1 -0.000001262 0.000001178 0.000001256 33 1 -0.000000772 0.000000624 0.000000522 34 1 0.000003500 0.000005312 -0.000002083 35 1 0.000001875 0.000002789 0.000001234 36 1 -0.000001422 -0.000000333 0.000000089 37 1 0.000002478 -0.000003709 0.000003490 38 1 0.000001924 -0.000001317 -0.000005216 39 1 -0.000003590 0.000002141 0.000004366 40 1 0.000004445 -0.000002179 0.000001947 41 1 0.000000983 0.000000943 0.000000117 42 1 0.000000867 0.000000563 0.000000314 43 1 0.000000382 -0.000000224 -0.000000224 44 1 -0.000000592 -0.000000682 -0.000001347 45 1 -0.000001072 0.000001256 0.000000598 46 1 0.000001098 -0.000000190 -0.000000460 47 1 0.000000999 -0.000000888 -0.000001458 48 1 0.000001392 0.000000048 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858065 RMS 0.001679334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437875 RMS 0.000895798 Search for a local minimum. Step number 253 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313808 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92890 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09213 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13705 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14030 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10447 -0.00000 0.00000 -0.00000 -0.00000 -3.10447 D5 1.19009 -0.00000 0.00000 -0.00001 -0.00001 1.19008 D6 -0.92799 -0.00000 0.00000 -0.00001 -0.00001 -0.92800 D7 -3.03148 -0.00000 0.00000 -0.00001 -0.00001 -3.03149 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10629 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58754 0.00000 0.00000 0.00000 0.00000 -1.58754 D15 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 D16 0.50321 0.00000 0.00000 0.00000 0.00000 0.50322 D17 1.42475 0.00000 0.00000 0.00000 0.00000 1.42475 D18 -0.71541 0.00000 0.00000 0.00000 0.00000 -0.71541 D19 -2.76768 0.00000 0.00000 0.00000 0.00000 -2.76767 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06780 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02288 -0.00000 0.00000 -0.00000 -0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05256 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99887 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33707 0.00000 0.00000 0.00001 0.00001 2.33709 D64 -0.80221 0.00000 0.00000 0.00001 0.00001 -0.80220 D65 -1.81439 0.00000 0.00000 0.00002 0.00002 -1.81437 D66 1.32952 0.00000 0.00000 0.00001 0.00001 1.32953 D67 0.27451 0.00000 0.00000 0.00001 0.00001 0.27453 D68 -2.86477 0.00000 0.00000 0.00001 0.00001 -2.86476 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14137 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84756 0.00001 0.00000 0.00002 0.00002 2.84758 D74 -0.29350 0.00001 0.00000 0.00002 0.00002 -0.29348 D75 -0.30878 0.00001 0.00000 0.00002 0.00002 -0.30876 D76 2.83335 0.00001 0.00000 0.00002 0.00002 2.83337 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10407 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13784 D85 0.00702 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09508 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033039 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997944 7.961259 6.676866 2 9 0 -2.063438 10.764363 2.813045 3 9 0 2.428240 9.543281 0.019492 4 8 0 1.047405 8.399135 4.456423 5 7 0 1.089176 11.116069 5.117643 6 7 0 2.052062 10.814447 6.012543 7 7 0 2.795726 12.356183 4.528913 8 7 0 -0.522263 7.364973 6.469285 9 7 0 3.799405 4.343447 11.942455 10 6 0 3.049094 11.586175 5.618298 11 6 0 1.553763 12.025638 4.237731 12 6 0 -0.155898 10.396271 5.119402 13 6 0 -0.093569 9.161764 4.176104 14 6 0 -1.385928 8.298968 4.350483 15 6 0 -1.354113 7.072898 3.431066 16 6 0 -1.511442 7.857981 5.780233 17 6 0 -2.202857 7.294929 8.044485 18 6 0 -0.884933 7.047049 7.757604 19 6 0 3.019483 4.800794 11.244300 20 6 0 0.116464 6.480638 8.667614 21 6 0 -0.086073 6.464008 10.054851 22 6 0 0.860673 5.912189 10.902946 23 6 0 2.040270 5.370520 10.372371 24 6 0 2.257950 5.392969 8.988179 25 6 0 1.302531 5.943889 8.147840 26 6 0 0.035828 9.647299 2.741445 27 6 0 1.180466 9.352333 2.001688 28 6 0 1.317487 9.841222 0.709915 29 6 0 0.344323 10.630024 0.111222 30 6 0 -0.802754 10.931939 0.839262 31 6 0 -0.936552 10.439909 2.128279 32 1 0 3.994515 11.598307 6.142570 33 1 0 0.957793 12.408550 3.421226 34 1 0 0.911108 8.008043 5.338934 35 1 0 -2.250466 8.920918 4.100839 36 1 0 -2.741202 7.099183 8.960998 37 1 0 -0.982648 6.906540 10.478596 38 1 0 0.702832 5.904325 11.976677 39 1 0 3.174263 4.976146 8.582530 40 1 0 1.462987 5.958838 7.075102 41 1 0 1.963238 8.752311 2.449024 42 1 0 0.488702 10.996746 -0.899309 43 1 0 -1.595899 11.543805 0.422284 44 1 0 -0.965953 11.065350 4.823659 45 1 0 -0.324257 10.071433 6.147928 46 1 0 -0.460887 6.479317 3.636762 47 1 0 -2.237528 6.447853 3.587096 48 1 0 -1.328539 7.382781 2.383057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864135 0.000000 3 F 8.733092 5.428642 0.000000 4 O 4.635402 4.239380 4.785617 0.000000 5 N 5.393381 3.920949 5.500718 2.796549 0.000000 6 N 5.838199 5.213122 6.137918 3.043776 1.348693 7 N 7.582590 5.393475 5.327508 4.326674 2.190160 8 N 2.554925 5.224861 7.419591 2.754081 4.300511 9 N 9.328394 12.607427 13.079581 8.947781 9.989586 10 C 7.129323 5.889211 5.992121 3.938773 2.076760 11 C 6.571651 4.087137 4.971957 3.668208 1.348110 12 C 4.053665 3.015541 5.780524 2.424053 1.438166 13 C 4.016269 2.882124 4.876731 1.400715 2.470768 14 C 2.850385 2.983440 5.903701 2.437697 3.827628 15 C 3.745208 3.809463 5.661080 2.928746 5.016118 16 C 1.739052 4.189984 7.179657 2.931386 4.221064 17 C 1.716549 6.278883 9.534288 4.965648 5.831380 18 C 2.543342 6.297298 8.779902 4.057076 5.236738 19 C 8.188981 11.510269 12.199880 7.931735 9.008036 20 C 3.981815 7.574844 9.461190 4.720319 5.919095 21 C 4.704417 8.651404 10.794079 6.030911 6.884687 22 C 6.078435 9.876261 11.579796 6.912122 7.784749 23 C 6.764044 10.152703 11.168910 6.719876 7.843984 24 C 6.289889 9.255190 9.883898 5.571289 7.007207 25 C 4.972688 7.938939 8.960630 4.440708 5.998255 26 C 5.247289 2.379049 3.625395 2.349968 2.985489 27 C 6.422732 3.629744 2.350001 2.636668 3.581658 28 C 7.600112 4.087298 1.341352 4.023540 4.594064 29 C 7.835862 3.621492 2.352049 4.934770 5.084810 30 C 6.908069 2.348026 3.611055 4.787696 4.681650 31 C 5.575184 1.357956 4.070965 3.677104 3.673835 32 H 7.899877 6.962757 6.645934 4.665109 3.118336 33 H 6.784205 3.493003 4.684419 4.141868 2.136726 34 H 4.131941 4.777587 5.740654 0.974862 3.120978 35 H 2.848786 2.256477 6.239794 3.357775 4.123808 36 H 2.454863 7.189593 10.613543 6.027821 6.751189 37 H 4.430238 8.649369 11.312799 6.528057 7.124073 38 H 6.783415 10.735194 12.617184 7.930765 8.623103 39 H 7.116080 9.706901 9.733493 5.767594 7.351985 40 H 4.905934 7.327611 7.972552 3.603504 5.528871 41 H 6.566105 4.516081 2.597016 2.234532 3.670539 42 H 8.875207 4.510986 2.592019 5.978595 6.048018 43 H 7.343034 2.557705 4.511988 5.757628 5.425770 44 H 4.147137 2.310332 6.075958 3.361127 2.076669 45 H 3.446913 3.824442 6.738911 2.745765 2.037289 46 H 4.227888 4.648473 5.551538 2.575362 5.108343 47 H 3.523535 4.388818 6.639192 3.918420 5.933108 48 H 4.643096 3.487128 4.936354 3.313145 5.221182 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328352 6.299705 0.000000 9 N 8.949352 10.962296 7.600133 0.000000 10 C 1.321009 1.357891 5.594401 9.644431 0.000000 11 C 2.205730 1.317770 5.568799 11.109534 2.082092 12 C 2.418193 3.591938 3.338439 9.941587 3.454959 13 C 3.272248 4.321669 2.944642 9.934165 4.223035 14 C 4.572730 5.829157 2.471353 10.008589 5.664142 15 C 5.680251 6.807316 3.163552 10.317577 6.673971 16 C 4.636078 6.352269 1.302431 8.861717 5.892720 17 C 5.883887 7.934820 2.304464 7.741613 7.203066 18 C 5.085712 7.222091 1.375634 6.838528 6.376273 19 C 8.029396 10.110905 6.474545 1.142307 8.814430 20 C 5.438552 7.670028 2.454113 5.371799 6.630623 21 C 6.311751 8.576625 3.722671 4.812148 7.466517 22 C 7.026207 9.268106 4.866255 3.489653 8.056725 23 C 6.974566 9.138720 5.077252 2.571886 7.890076 24 C 6.187828 8.286169 4.238302 3.493613 7.094914 25 C 5.370626 7.512908 2.857778 4.816108 6.425299 26 C 4.015908 4.260297 4.406504 11.267384 4.595138 27 C 4.357111 4.244885 5.177675 11.435324 4.643457 28 C 5.441013 4.805722 6.533516 12.749722 5.489586 29 C 6.146216 5.339008 7.199757 13.836066 6.209501 30 C 5.909874 5.347061 6.670764 13.706531 6.172839 31 C 4.915241 4.833741 5.335841 12.486560 5.420289 32 H 2.098682 2.148339 6.199124 9.290303 1.081124 33 H 3.233189 2.146558 6.076092 12.071950 3.142764 34 H 3.103454 4.807727 1.935404 8.085667 4.177566 35 H 5.074625 6.119507 3.319215 10.910780 6.123040 36 H 6.743290 8.828194 3.347084 7.698227 8.051973 37 H 6.665346 8.909178 4.061612 5.619640 7.859798 38 H 7.842234 10.073524 5.828011 3.467892 8.844058 39 H 6.476876 8.428526 4.882274 3.475660 7.245331 40 H 5.005295 7.013224 2.507080 5.635553 6.025358 41 H 4.118125 4.243450 4.925944 10.627080 4.387957 42 H 7.088796 6.052770 8.276957 14.837050 7.027250 43 H 6.714952 6.067185 7.428429 14.617414 6.969671 44 H 3.253431 3.987902 4.074032 10.888980 4.125932 45 H 2.493450 4.192325 2.732655 9.131864 3.735565 46 H 5.545502 6.777833 2.968390 9.575832 6.505878 47 H 6.584111 7.818506 3.477105 10.520699 7.646993 48 H 6.031414 6.808009 4.165052 11.265676 6.877425 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304433 1.554897 0.000000 14 C 4.747902 2.550077 1.563655 0.000000 15 C 5.799663 3.915484 2.550963 1.532837 0.000000 16 C 5.398534 2.952476 2.506680 1.501469 2.481874 17 C 7.140250 4.729108 4.785241 3.914219 4.696094 18 C 6.566818 4.325377 4.233842 3.664255 4.351980 19 C 10.170482 8.882948 8.869529 8.897728 9.237826 20 C 7.241321 5.291141 5.235095 4.919464 5.471271 21 C 8.213384 6.310802 6.468200 6.131599 6.771499 22 C 9.070818 7.388490 7.531316 7.326575 7.879183 23 C 9.064276 7.594406 7.571032 7.521819 7.912120 24 C 8.188708 6.769573 6.549009 6.575020 6.837446 25 C 7.234621 5.578723 5.298915 5.214799 5.529953 26 C 3.193665 2.500480 1.520110 2.535428 3.005837 27 C 3.505111 3.549059 2.527364 3.634941 3.696355 28 C 4.156079 4.682149 3.803578 4.789649 4.712295 29 C 4.520903 5.038525 4.344054 5.137989 5.153561 30 C 4.277727 4.361762 3.843303 4.427336 4.681201 31 C 3.628498 3.091625 2.556924 3.118294 3.634333 32 H 3.125426 4.440460 5.149385 6.560974 7.512616 33 H 1.080964 2.858912 3.495257 4.821329 5.814997 34 H 4.215059 2.624944 1.921620 2.517548 3.105751 35 H 4.912249 2.757056 2.171607 1.093879 2.160376 36 H 8.063867 5.684404 5.844606 4.953090 5.701304 37 H 8.460907 6.448465 6.752622 6.297242 7.059274 38 H 9.903830 8.242404 8.490825 8.261723 8.867021 39 H 8.437928 7.242995 6.900342 7.053134 7.172178 40 H 6.698133 5.112374 4.591927 4.584329 4.738796 41 H 3.752574 3.784740 2.716783 3.877883 3.845732 42 H 5.346228 6.082842 5.428261 6.192945 6.127373 43 H 4.970933 5.045132 4.692789 5.099392 5.394463 44 H 2.759427 1.091476 2.191808 2.837807 4.246135 45 H 3.315831 1.091664 2.183760 2.738538 4.175304 46 H 5.931413 4.199258 2.760676 2.162458 1.092017 47 H 6.775611 4.719232 3.508390 2.175915 1.093366 48 H 5.770927 4.236011 2.811573 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227133 1.371375 0.000000 19 C 7.728628 6.613044 5.696242 0.000000 20 C 3.589446 2.535865 1.466880 4.229504 0.000000 21 C 4.716693 3.035256 2.501092 3.718272 1.402043 22 C 5.971200 4.412254 3.772032 2.451975 2.423570 23 C 6.315841 5.208314 4.266681 1.429582 2.799926 24 C 5.529513 4.940325 3.758724 2.453708 2.423169 25 C 4.145812 3.758155 2.480775 3.720571 1.401791 26 C 3.850966 6.218326 5.724592 10.231781 6.719652 27 C 4.874101 7.224623 6.535348 10.465389 7.335755 28 C 6.135488 8.524807 7.894807 11.801523 8.721293 29 C 6.577672 8.974834 8.533225 12.848417 9.512159 30 C 5.862137 8.191664 7.934896 12.667487 9.052190 31 C 4.509281 6.818791 6.572933 11.425920 7.716707 32 H 6.666100 7.780986 6.865223 8.554795 6.899686 33 H 5.689438 7.583755 7.137611 11.105359 7.960688 34 H 2.466985 4.186325 3.162157 7.043084 3.747604 35 H 2.120461 4.265963 4.329895 9.786563 5.693220 36 H 3.493616 1.080801 2.212829 6.609201 2.938525 37 H 4.822808 2.750392 2.726370 4.586667 2.160809 38 H 6.864088 5.083202 4.650526 2.668525 3.409672 39 H 6.173627 5.880448 4.631006 2.672026 3.408939 40 H 3.759078 4.020355 2.676330 4.598473 2.149766 41 H 4.895935 7.126674 6.261071 9.699846 6.873276 42 H 7.646483 10.046859 9.614006 13.865854 10.585831 43 H 6.503848 8.747530 8.633261 13.560455 9.826154 44 H 3.391137 5.110746 4.976077 9.815956 6.080066 45 H 2.538499 3.851628 3.471644 8.058115 4.408725 46 H 2.756601 4.809126 4.181324 8.532587 5.063872 47 H 2.706568 4.537295 4.425120 9.433013 5.599465 48 H 3.435124 5.729216 5.403263 10.202626 6.511340 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789150 2.426583 1.401383 0.000000 25 C 2.415664 2.790493 2.412788 1.386545 0.000000 26 C 7.977099 9.013408 8.974389 7.877743 6.674496 27 C 8.648698 9.548260 9.309266 8.102382 7.029053 28 C 10.035107 10.933612 10.671112 9.444632 8.397152 29 C 10.789657 11.789228 11.654604 10.482799 9.352286 30 C 10.266602 11.368492 11.397032 10.317603 9.095503 31 C 8.908515 10.036187 10.125474 9.095860 7.839821 32 H 7.636633 8.050719 7.777893 7.044101 6.575738 33 H 8.968401 9.908999 9.951082 9.049847 8.015707 34 H 5.061451 5.945871 5.793705 4.687172 3.507691 35 H 6.794944 8.062276 8.387363 7.527173 6.153430 36 H 2.941032 4.260706 5.276621 5.282369 4.283422 37 H 1.085929 2.136969 3.392444 3.874754 3.403110 38 H 2.151519 1.085299 2.155804 3.407492 3.875719 39 H 3.874436 3.407816 2.155226 1.085321 2.151479 40 H 3.396128 3.875222 3.398728 2.147565 1.084775 41 H 8.202719 8.986141 8.615211 7.357484 6.387509 42 H 11.868854 12.856295 12.693012 11.501955 10.394450 43 H 10.994101 12.148832 12.261133 11.227621 9.972169 44 H 7.022244 8.176146 8.500393 7.740328 6.513491 45 H 5.322996 6.427563 6.747998 6.051680 4.866488 46 H 6.429042 7.407130 7.270051 6.099990 4.873002 47 H 6.816221 7.962879 8.093217 7.105899 5.795376 48 H 7.825873 8.918733 8.900966 7.774952 6.498128 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571829 5.487274 6.306153 7.116083 7.182124 33 H 2.989419 3.377149 3.751235 3.807313 3.456363 34 H 3.193779 3.607892 4.995348 5.875798 5.633253 35 H 2.757304 4.045226 5.007556 5.056780 4.096092 36 H 7.272389 8.299890 9.595422 10.015281 9.187503 37 H 8.271189 9.083994 10.456104 11.095388 10.447630 38 H 9.987205 10.564910 11.950602 12.776924 12.312015 39 H 8.110963 8.150689 9.438995 10.570617 10.547337 40 H 5.867036 6.110251 7.457190 8.459729 8.291624 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711097 3.937647 4.861633 4.910539 3.989969 45 H 3.451620 4.469072 5.685095 6.099250 5.399201 46 H 3.329329 3.690763 4.799109 5.505103 5.269604 47 H 4.014938 4.757332 5.694845 6.019818 5.451256 48 H 2.667954 3.212426 3.980551 4.301661 3.905928 31 32 33 34 35 31 C 0.000000 32 H 6.463113 0.000000 33 H 3.022549 4.157389 0.000000 34 H 4.431267 4.800335 4.800442 0.000000 35 H 2.815084 7.094848 4.787314 3.515931 0.000000 36 H 7.816857 8.576453 8.518275 5.223481 5.213510 37 H 9.067228 8.098515 9.156631 5.587106 6.807413 38 H 10.965858 8.791668 10.750149 6.966251 8.935918 39 H 9.402598 7.104873 9.316245 4.983491 8.066874 40 H 7.092873 6.251549 7.429994 2.741914 5.604453 41 H 3.370408 5.086065 3.914611 3.164252 4.529043 42 H 3.392302 7.889275 4.569493 6.930112 6.067420 43 H 2.136292 7.998585 4.032714 6.554398 4.565059 44 H 2.767149 5.160408 2.733459 3.624361 2.602121 45 H 4.082678 4.580738 3.813223 2.537356 3.037193 46 H 4.264747 7.234205 6.100402 2.667726 3.062576 47 H 4.444906 8.479150 6.765168 3.926454 2.525895 48 H 3.092668 7.761410 5.618136 3.760875 2.483262 36 37 38 39 40 36 H 0.000000 37 H 2.330822 0.000000 38 H 4.731107 2.467696 0.000000 39 H 6.296289 4.959979 4.299968 0.000000 40 H 4.746809 4.296864 4.960468 2.483241 0.000000 41 H 8.201853 8.749808 10.023763 7.303827 5.427185 42 H 11.083724 12.179959 13.848091 11.548382 9.482668 43 H 9.694123 11.090974 13.061083 11.509917 9.209160 44 H 5.999964 7.019565 8.977010 8.267340 6.086478 45 H 4.752816 5.404138 7.238371 6.642956 4.579010 46 H 5.825080 6.874987 8.440322 6.319371 3.974213 47 H 5.436611 7.019822 8.906526 7.510510 5.108731 48 H 6.733896 8.116909 9.917149 8.031225 5.642297 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423709 5.905344 4.471895 0.000000 45 H 4.544734 7.154066 6.047144 1.775764 0.000000 46 H 3.528967 6.471849 6.104929 4.763981 4.384965 47 H 4.924649 6.946408 6.032946 4.946440 4.832059 48 H 3.565916 5.209322 4.607627 4.432755 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344393 0.0740763 0.0661361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9337315499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8793847389 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002431 0.000006683 -0.000028274 2 9 0.000002188 0.000000895 -0.000004338 3 9 0.000007257 -0.000000178 -0.000003850 4 8 0.000002289 0.000005138 -0.000012464 5 7 0.000004543 0.000002607 0.000001702 6 7 -0.000001220 0.000003262 -0.000004156 7 7 0.000005662 0.000004045 0.000001163 8 7 -0.000005746 0.000011449 0.000003798 9 7 0.035487281 -0.020804331 0.031762516 10 6 -0.000003284 0.000001198 -0.000000898 11 6 -0.000004202 -0.000003136 0.000004431 12 6 -0.000005649 -0.000003765 0.000002079 13 6 -0.000001860 -0.000009559 0.000001730 14 6 0.000001364 -0.000005563 0.000000061 15 6 -0.000000820 0.000004254 -0.000003546 16 6 -0.000023906 0.000007249 -0.000000509 17 6 0.000028241 -0.000008018 -0.000005516 18 6 -0.000042118 0.000008053 -0.000007098 19 6 -0.034530803 0.020247399 -0.030908011 20 6 0.000093162 -0.000048943 0.000083853 21 6 -0.000078829 0.000053116 -0.000152670 22 6 0.000461112 -0.000213881 -0.000206601 23 6 -0.001132870 0.000663630 -0.001017797 24 6 -0.000087391 -0.000008696 0.000546413 25 6 -0.000145057 0.000076609 -0.000052294 26 6 0.000003508 0.000001122 0.000002790 27 6 -0.000000406 0.000002053 -0.000000964 28 6 -0.000005965 0.000002333 0.000004206 29 6 0.000002192 -0.000000067 -0.000000463 30 6 -0.000000404 0.000000360 0.000000145 31 6 -0.000001882 -0.000000142 0.000001176 32 1 -0.000001027 0.000001207 0.000001172 33 1 -0.000000929 -0.000000026 0.000000749 34 1 -0.000005587 -0.000005461 0.000014495 35 1 0.000002396 0.000001332 0.000001074 36 1 0.000003224 -0.000001729 -0.000003895 37 1 -0.000013629 0.000006825 -0.000014429 38 1 -0.000011185 0.000002332 0.000018191 39 1 0.000014690 -0.000004105 -0.000013659 40 1 -0.000014686 0.000006834 -0.000006582 41 1 -0.000000041 0.000000553 0.000001783 42 1 0.000000875 0.000000620 -0.000000002 43 1 0.000000200 -0.000000170 -0.000000375 44 1 0.000000128 -0.000000286 -0.000000927 45 1 -0.000002266 -0.000001746 -0.000001627 46 1 0.000000945 -0.000000325 0.000000750 47 1 0.000001275 0.000000555 0.000000463 48 1 0.000001661 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487281 RMS 0.006045038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971503 RMS 0.003224569 Search for a local minimum. Step number 254 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10646 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14030 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10447 0.00000 0.00000 0.00000 0.00000 -3.10447 D5 1.19008 0.00000 0.00000 0.00000 0.00000 1.19008 D6 -0.92800 0.00000 0.00000 0.00000 0.00000 -0.92799 D7 -3.03149 -0.00000 0.00000 -0.00000 -0.00000 -3.03149 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03825 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58754 0.00000 0.00000 0.00000 0.00000 -1.58754 D15 2.55548 0.00000 0.00000 0.00000 0.00000 2.55548 D16 0.50322 0.00000 0.00000 0.00000 0.00000 0.50322 D17 1.42475 0.00000 0.00000 0.00000 0.00000 1.42475 D18 -0.71541 0.00000 0.00000 0.00000 0.00000 -0.71541 D19 -2.76767 -0.00000 0.00000 -0.00000 -0.00000 -2.76767 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06780 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11787 D47 -1.05256 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33709 0.00001 0.00000 0.00001 0.00001 2.33709 D64 -0.80220 0.00001 0.00000 0.00001 0.00001 -0.80219 D65 -1.81437 0.00000 0.00000 0.00000 0.00000 -1.81437 D66 1.32953 0.00000 0.00000 0.00000 0.00000 1.32953 D67 0.27453 0.00000 0.00000 0.00000 0.00000 0.27453 D68 -2.86476 0.00001 0.00000 0.00000 0.00000 -2.86475 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84758 -0.00000 0.00000 -0.00000 -0.00000 2.84758 D74 -0.29348 -0.00000 0.00000 -0.00000 -0.00000 -0.29348 D75 -0.30876 0.00000 0.00000 0.00000 0.00000 -0.30876 D76 2.83337 0.00000 0.00000 0.00000 0.00000 2.83337 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13784 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09508 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998499 7.961713 6.676249 2 9 0 -2.063510 10.764759 2.812451 3 9 0 2.428338 9.543336 0.019316 4 8 0 1.047023 8.399307 4.456124 5 7 0 1.088930 11.116246 5.117334 6 7 0 2.051725 10.814568 6.012310 7 7 0 2.795611 12.356248 4.528733 8 7 0 -0.522844 7.365280 6.468853 9 7 0 3.816898 4.332657 11.958968 10 6 0 3.048839 11.586229 5.618142 11 6 0 1.553648 12.025780 4.237456 12 6 0 -0.156196 10.396530 5.118993 13 6 0 -0.093872 9.162015 4.175705 14 6 0 -1.386300 8.299308 4.349981 15 6 0 -1.354493 7.073234 3.430571 16 6 0 -1.511951 7.858343 5.779725 17 6 0 -2.203528 7.295338 8.043931 18 6 0 -0.885605 7.047379 7.757154 19 6 0 3.018975 4.800630 11.244591 20 6 0 0.115722 6.480904 8.667254 21 6 0 -0.086848 6.464270 10.054412 22 6 0 0.859917 5.912354 10.902548 23 6 0 2.039363 5.370686 10.372159 24 6 0 2.257080 5.393124 8.988177 25 6 0 1.301752 5.944099 8.147648 26 6 0 0.035683 9.647539 2.741055 27 6 0 1.180366 9.352488 2.001402 28 6 0 1.317541 9.841360 0.709639 29 6 0 0.344489 10.630229 0.110853 30 6 0 -0.802633 10.932230 0.838787 31 6 0 -0.936585 10.440216 2.127796 32 1 0 3.994218 11.598302 6.142490 33 1 0 0.957766 12.408725 3.420901 34 1 0 0.910617 8.008226 5.338632 35 1 0 -2.250778 8.921313 4.100264 36 1 0 -2.741945 7.099628 8.960408 37 1 0 -0.983418 6.906848 10.478132 38 1 0 0.702016 5.904499 11.976280 39 1 0 3.173412 4.976240 8.582606 40 1 0 1.462321 5.959011 7.074924 41 1 0 1.963054 8.752412 2.448814 42 1 0 0.488986 10.996936 -0.899667 43 1 0 -1.595696 11.544151 0.421735 44 1 0 -0.966180 11.065663 4.823178 45 1 0 -0.324665 10.071705 6.147505 46 1 0 -0.461323 6.479595 3.636342 47 1 0 -2.237963 6.448250 3.586536 48 1 0 -1.328816 7.383108 2.382560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864176 0.000000 3 F 8.733090 5.428644 0.000000 4 O 4.635374 4.239391 4.785613 0.000000 5 N 5.393364 3.920957 5.500713 2.796554 0.000000 6 N 5.838181 5.213132 6.137903 3.043785 1.348691 7 N 7.582577 5.393470 5.327496 4.326686 2.190163 8 N 2.554919 5.224881 7.419564 2.754047 4.300484 9 N 9.355576 12.633681 13.100938 8.972320 10.013334 10 C 7.129306 5.889213 5.992102 3.938785 2.076761 11 C 6.571636 4.087131 4.971953 3.668213 1.348109 12 C 4.053649 3.015556 5.780524 2.424052 1.438170 13 C 4.016255 2.882139 4.876732 1.400714 2.470771 14 C 2.850382 2.983464 5.903705 2.437689 3.827628 15 C 3.745207 3.809479 5.661085 2.928739 5.016118 16 C 1.739041 4.190010 7.179651 2.931367 4.221052 17 C 1.716563 6.278922 9.534260 4.965601 5.831345 18 C 2.543361 6.297338 8.779872 4.057039 5.236709 19 C 8.189761 11.511015 12.200365 7.932361 9.008627 20 C 3.981867 7.574904 9.461158 4.720297 5.919076 21 C 4.704469 8.651439 10.793978 6.030826 6.884626 22 C 6.078556 9.876331 11.579668 6.912042 7.784705 23 C 6.764113 10.152771 11.168870 6.719877 7.843976 24 C 6.289974 9.255352 9.884030 5.571434 7.007291 25 C 4.972720 7.939023 8.960663 4.440753 5.998267 26 C 5.247287 2.379052 3.625400 2.349969 2.985487 27 C 6.422723 3.629743 2.350005 2.636664 3.581652 28 C 7.600113 4.087296 1.341356 4.023536 4.594058 29 C 7.835877 3.621490 2.352051 4.934769 5.084806 30 C 6.908094 2.348022 3.611057 4.787698 4.681648 31 C 5.575204 1.357955 4.070969 3.677108 3.673835 32 H 7.899859 6.962760 6.645911 4.665121 3.118336 33 H 6.784191 3.492986 4.684423 4.141870 2.136723 34 H 4.131897 4.777603 5.740659 0.974870 3.120986 35 H 2.848792 2.256507 6.239806 3.357770 4.123811 36 H 2.454871 7.189633 10.613513 6.027771 6.751152 37 H 4.430305 8.649435 11.312735 6.527994 7.124031 38 H 6.783529 10.735270 12.617064 7.930690 8.623059 39 H 7.116160 9.707059 9.733624 5.767735 7.352065 40 H 4.905983 7.327713 7.972589 3.603558 5.528892 41 H 6.566081 4.516081 2.597019 2.234522 3.670532 42 H 8.875226 4.510982 2.592020 5.978593 6.048013 43 H 7.343070 2.557700 4.511990 5.757631 5.425769 44 H 4.147132 2.310346 6.075963 3.361127 2.076671 45 H 3.446887 3.824459 6.738909 2.745763 2.037294 46 H 4.227880 4.648486 5.551533 2.575353 5.108341 47 H 3.523537 4.388837 6.639200 3.918410 5.933106 48 H 4.643101 3.487139 4.936366 3.313146 5.221187 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328328 6.299680 0.000000 9 N 8.971831 10.983143 7.627026 0.000000 10 C 1.321009 1.357890 5.594376 9.664901 0.000000 11 C 2.205725 1.317773 5.568771 11.132304 2.082089 12 C 2.418199 3.591945 3.338417 9.967010 3.454965 13 C 3.272253 4.321674 2.944622 9.959719 4.223041 14 C 4.572733 5.829159 2.471353 10.035152 5.664145 15 C 5.680254 6.807317 3.163557 10.343481 6.673974 16 C 4.636070 6.352261 1.302437 8.888765 5.892712 17 C 5.883845 7.934785 2.304444 7.768560 7.203024 18 C 5.085676 7.222060 1.375637 6.865747 6.376236 19 C 8.029930 10.111379 6.475305 1.168766 8.814883 20 C 5.438517 7.669995 2.454150 5.398986 6.630581 21 C 6.311669 8.576543 3.722653 4.838423 7.466424 22 C 7.026131 9.268020 4.866279 3.514997 8.056623 23 C 6.974545 9.138687 5.077313 2.599057 7.890037 24 C 6.187892 8.286239 4.238440 3.518980 7.094968 25 C 5.370623 7.512910 2.857842 4.842402 6.425290 26 C 4.015905 4.260294 4.406488 11.292275 4.595134 27 C 4.357101 4.244879 5.177648 11.458758 4.643447 28 C 5.441000 4.805708 6.533493 12.772627 5.489569 29 C 6.146205 5.338990 7.199744 13.859829 6.209483 30 C 5.909868 5.347045 6.670761 13.731455 6.172826 31 C 4.915241 4.833732 5.335841 12.511988 5.420283 32 H 2.098682 2.148337 6.199099 9.308730 1.081124 33 H 3.233184 2.146560 6.076064 12.095292 3.142761 34 H 3.103469 4.807747 1.935352 8.110803 4.177586 35 H 5.074630 6.119511 3.319218 10.937627 6.123044 36 H 6.743243 8.828155 3.347062 7.724371 8.051926 37 H 6.665278 8.909117 4.061601 5.644676 7.859720 38 H 7.842157 10.073438 5.828028 3.489051 8.843956 39 H 6.476934 8.428591 4.882394 3.496869 7.245380 40 H 5.005294 7.013229 2.507149 5.660649 6.025349 41 H 4.118113 4.243448 4.925905 10.649601 4.387949 42 H 7.088782 6.052749 8.276944 14.860421 7.027229 43 H 6.714947 6.067167 7.428433 14.642731 6.969658 44 H 3.253434 3.987904 4.074019 10.914701 4.125934 45 H 2.493461 4.192335 2.732632 9.157637 3.735577 46 H 5.545505 6.777834 2.968391 9.600970 6.505880 47 H 6.584112 7.818506 3.477115 10.546785 7.646994 48 H 6.031422 6.808015 4.165056 11.291200 6.877432 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304434 1.554897 0.000000 14 C 4.747899 2.550073 1.563651 0.000000 15 C 5.799660 3.915480 2.550960 1.532836 0.000000 16 C 5.398520 2.952462 2.506669 1.501468 2.481877 17 C 7.140217 4.729082 4.785217 3.914215 4.696092 18 C 6.566788 4.325361 4.233829 3.664267 4.351994 19 C 10.171033 8.883622 8.870211 8.898474 9.238553 20 C 7.241297 5.291145 5.235102 4.919503 5.471310 21 C 8.213318 6.310771 6.468158 6.131596 6.771487 22 C 9.070760 7.388492 7.531296 7.326607 7.879194 23 C 9.064258 7.594428 7.571057 7.521876 7.912179 24 C 8.188791 6.769679 6.549153 6.575180 6.837633 25 C 7.234632 5.578755 5.298970 5.214874 5.530046 26 C 3.193660 2.500478 1.520111 2.535430 3.005839 27 C 3.505105 3.549055 2.527361 3.634940 3.696354 28 C 4.156071 4.682148 3.803578 4.789652 4.712299 29 C 4.520893 5.038528 4.344057 5.137998 5.153570 30 C 4.277716 4.361767 3.843309 4.427350 4.681212 31 C 3.628490 3.091630 2.556931 3.118307 3.634342 32 H 3.125424 4.440466 5.149390 6.560977 7.512620 33 H 1.080964 2.858908 3.495254 4.821322 5.814990 34 H 4.215070 2.624942 1.921620 2.517536 3.105742 35 H 4.912249 2.757054 2.171606 1.093878 2.160373 36 H 8.063831 5.684376 5.844580 4.953084 5.701300 37 H 8.460863 6.448453 6.752603 6.297260 7.059284 38 H 9.903775 8.242406 8.490808 8.261756 8.867036 39 H 8.438008 7.243096 6.900481 7.053288 7.172362 40 H 6.698152 5.112420 4.591998 4.584425 4.738908 41 H 3.752571 3.784732 2.716776 3.877875 3.845725 42 H 5.346218 6.082845 5.428264 6.192955 6.127382 43 H 4.970922 5.045139 4.692797 5.099409 5.394477 44 H 2.759425 1.091476 2.191808 2.837805 4.246132 45 H 3.315833 1.091663 2.183757 2.738531 4.175297 46 H 5.931408 4.199253 2.760671 2.162457 1.092017 47 H 6.775607 4.719225 3.508385 2.175912 1.093365 48 H 5.770930 4.236013 2.811576 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227151 1.371366 0.000000 19 C 7.729402 6.613798 5.697002 0.000000 20 C 3.589496 2.535893 1.466912 4.230232 0.000000 21 C 4.716705 3.035299 2.501084 3.718919 1.401970 22 C 5.971260 4.412372 3.772085 2.452439 2.423554 23 C 6.315910 5.208364 4.266730 1.430294 2.799943 24 C 5.529654 4.940349 3.758783 2.454167 2.423154 25 C 4.145880 3.758137 2.480775 3.721213 1.401720 26 C 3.850962 6.218312 5.724583 10.232432 6.719659 27 C 4.874091 7.224594 6.535323 10.465966 7.335737 28 C 6.135483 8.524787 7.894786 11.802078 8.721277 29 C 6.577677 8.974832 8.533221 12.849016 9.512162 30 C 5.862148 8.191678 7.934907 12.668147 9.052213 31 C 4.509291 6.818802 6.572946 11.426607 7.716736 32 H 6.666092 7.780940 6.865181 8.555166 6.899632 33 H 5.689422 7.583726 7.137586 11.105935 7.960673 34 H 2.466955 4.186257 3.162102 7.043734 3.747572 35 H 2.120461 4.265974 4.329916 9.787324 5.693269 36 H 3.493605 1.080798 2.212814 6.609923 2.938540 37 H 4.822833 2.750441 2.726359 4.587239 2.160744 38 H 6.864143 5.083305 4.650563 2.668745 3.409639 39 H 6.173758 5.880465 4.631048 2.672237 3.408907 40 H 3.759162 4.020348 2.676329 4.599036 2.149701 41 H 4.895915 7.126626 6.261028 9.700373 6.873236 42 H 7.646489 10.046860 9.614003 13.866435 10.585832 43 H 6.503865 8.747557 8.633283 13.561139 9.826190 44 H 3.391128 5.110737 4.976075 9.816651 6.080086 45 H 2.538480 3.851594 3.471624 8.058811 4.408733 46 H 2.756603 4.809112 4.181326 8.533279 5.063898 47 H 2.706572 4.537302 4.425142 9.433761 5.599517 48 H 3.435129 5.729218 5.403277 10.203335 6.511377 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788945 2.426208 1.401182 0.000000 25 C 2.415479 2.790286 2.412741 1.386619 0.000000 26 C 7.977055 9.013375 8.974405 7.877892 6.674552 27 C 8.648619 9.548173 9.309253 8.102525 7.029097 28 C 10.035030 10.933521 10.671094 9.444773 8.397194 29 C 10.789607 11.789176 11.654604 10.482946 9.352339 30 C 10.266584 11.368487 11.397056 10.317756 9.095567 31 C 8.908504 10.036196 10.125509 9.096014 7.839889 32 H 7.636524 8.050589 7.777837 7.044133 6.575716 33 H 8.968345 9.908957 9.951071 9.049941 8.015725 34 H 5.061355 5.945789 5.793710 4.687313 3.507732 35 H 6.794963 8.062339 8.387426 7.527323 6.153502 36 H 2.941099 4.260861 5.276664 5.282346 4.283377 37 H 1.085933 2.137060 3.392378 3.874552 3.402946 38 H 2.151564 1.085309 2.155611 3.407124 3.875522 39 H 3.874241 3.407448 2.155030 1.085331 2.151522 40 H 3.395962 3.875019 3.398655 2.147651 1.084777 41 H 8.202610 8.986014 8.615178 7.357618 6.387539 42 H 11.868803 12.856237 12.693006 11.502101 10.394501 43 H 10.994102 12.148852 12.261169 11.227776 9.972238 44 H 7.022240 8.176182 8.500426 7.740434 6.513527 45 H 5.322975 6.427586 6.748030 6.051772 4.866512 46 H 6.429004 7.407104 7.270099 6.100186 4.873097 47 H 6.816228 7.962918 8.093289 7.106083 5.795472 48 H 7.825858 8.918736 8.901020 7.775143 6.498221 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571825 5.487263 6.306133 7.116062 7.182109 33 H 2.989411 3.377145 3.751232 3.807306 3.456350 34 H 3.193785 3.607895 4.995352 5.875804 5.633261 35 H 2.757310 4.045230 5.007567 5.056798 4.096114 36 H 7.272373 8.299859 9.595400 10.015280 9.187518 37 H 8.271173 9.083945 10.456061 11.095376 10.447648 38 H 9.987178 10.564830 11.950521 12.776882 12.312018 39 H 8.111109 8.150830 9.439135 10.570762 10.547487 40 H 5.867108 6.110304 7.457241 8.459794 8.291702 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711096 3.937645 4.861635 4.910546 3.989978 45 H 3.451618 4.469067 5.685092 6.099252 5.399207 46 H 3.329327 3.690756 4.799105 5.505103 5.269607 47 H 4.014941 4.757333 5.694852 6.019832 5.451273 48 H 2.667962 3.212434 3.980562 4.301674 3.905941 31 32 33 34 35 31 C 0.000000 32 H 6.463107 0.000000 33 H 3.022535 4.157387 0.000000 34 H 4.431275 4.800357 4.800448 0.000000 35 H 2.815103 7.094853 4.787310 3.515921 0.000000 36 H 7.816869 8.576399 8.518245 5.223411 5.213518 37 H 9.067249 8.098418 9.156601 5.587026 6.807456 38 H 10.965874 8.791535 10.750110 6.966172 8.935982 39 H 9.402749 7.104899 9.316336 4.983628 8.067021 40 H 7.092957 6.251522 7.430024 2.741965 5.604546 41 H 3.370407 5.086056 3.914611 3.164251 4.529039 42 H 3.392303 7.889250 4.569487 6.930117 6.067440 43 H 2.136292 7.998570 4.032699 6.554407 4.565085 44 H 2.767155 5.160410 2.733453 3.624359 2.602122 45 H 4.082684 4.580750 3.813221 2.537349 3.037188 46 H 4.264751 7.234209 6.100394 2.667719 3.062574 47 H 4.444919 8.479151 6.765159 3.926438 2.525890 48 H 3.092679 7.761418 5.618134 3.760876 2.483263 36 37 38 39 40 36 H 0.000000 37 H 2.330894 0.000000 38 H 4.731246 2.467760 0.000000 39 H 6.296265 4.959788 4.299591 0.000000 40 H 4.746779 4.296726 4.960275 2.483299 0.000000 41 H 8.201802 8.749728 10.023644 7.303961 5.427220 42 H 11.083727 12.179946 13.848043 11.548525 9.482730 43 H 9.694154 11.091014 13.061113 11.510068 9.209245 44 H 5.999954 7.019583 8.977046 8.267442 6.086532 45 H 4.752780 5.404129 7.238391 6.643043 4.579047 46 H 5.825063 6.874970 8.440300 6.319565 3.974326 47 H 5.436615 7.019849 8.906567 7.510692 5.108846 48 H 6.733897 8.116920 9.917158 8.031415 5.642409 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423703 5.905352 4.471906 0.000000 45 H 4.544722 7.154069 6.047153 1.775763 0.000000 46 H 3.528954 6.471849 6.104935 4.763977 4.384959 47 H 4.924643 6.946424 6.032967 4.946435 4.832049 48 H 3.565920 5.209335 4.607640 4.432757 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342927 0.0740223 0.0660833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0474406696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9930748066 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001197 -0.000009082 0.000004840 2 9 -0.000000671 -0.000000993 0.000000625 3 9 -0.000000612 0.000001489 0.000001878 4 8 -0.000002288 -0.000005184 0.000001737 5 7 -0.000002521 0.000000110 0.000000693 6 7 -0.000000069 -0.000001523 0.000000742 7 7 -0.000002857 -0.000000044 0.000000857 8 7 0.000002087 -0.000001344 -0.000000583 9 7 -0.009858091 0.005780760 -0.008823625 10 6 -0.000000408 0.000000724 0.000001430 11 6 -0.000000462 0.000002459 0.000000225 12 6 0.000000617 0.000000114 0.000000226 13 6 0.000002754 -0.000000171 -0.000000621 14 6 -0.000000206 -0.000001998 -0.000002525 15 6 -0.000002675 -0.000001384 -0.000000388 16 6 0.000007958 -0.000001220 0.000000012 17 6 -0.000007133 0.000004295 0.000001597 18 6 0.000011234 -0.000004886 0.000000796 19 6 0.009591626 -0.005624612 0.008587489 20 6 -0.000025807 0.000014270 -0.000023405 21 6 0.000019480 -0.000019142 0.000041597 22 6 -0.000128714 0.000059532 0.000057348 23 6 0.000314371 -0.000184326 0.000283019 24 6 0.000024359 0.000002722 -0.000151471 25 6 0.000042445 -0.000016918 0.000015006 26 6 0.000000269 0.000000618 -0.000000435 27 6 0.000000899 0.000000090 0.000000622 28 6 0.000002729 0.000000313 -0.000000677 29 6 0.000000283 0.000000532 0.000000330 30 6 0.000000651 -0.000000110 -0.000000178 31 6 0.000000744 -0.000000352 -0.000000642 32 1 -0.000001262 0.000001178 0.000001256 33 1 -0.000000770 0.000000619 0.000000518 34 1 0.000003483 0.000005276 -0.000002102 35 1 0.000001858 0.000002758 0.000001218 36 1 -0.000001423 -0.000000341 0.000000087 37 1 0.000002482 -0.000003701 0.000003489 38 1 0.000001925 -0.000001315 -0.000005215 39 1 -0.000003590 0.000002140 0.000004366 40 1 0.000004447 -0.000002173 0.000001947 41 1 0.000000981 0.000000940 0.000000115 42 1 0.000000866 0.000000563 0.000000314 43 1 0.000000382 -0.000000224 -0.000000225 44 1 -0.000000589 -0.000000675 -0.000001340 45 1 -0.000001075 0.000001246 0.000000595 46 1 0.000001102 -0.000000187 -0.000000466 47 1 0.000001003 -0.000000892 -0.000001452 48 1 0.000001384 0.000000048 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858091 RMS 0.001679333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437866 RMS 0.000895797 Search for a local minimum. Step number 255 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313808 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83736 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63510 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00000 0.00000 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08009 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10646 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10447 -0.00000 0.00000 -0.00000 -0.00000 -3.10447 D5 1.19008 -0.00000 0.00000 -0.00001 -0.00001 1.19007 D6 -0.92799 -0.00000 0.00000 -0.00001 -0.00001 -0.92801 D7 -3.03149 -0.00000 0.00000 -0.00001 -0.00001 -3.03150 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03825 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58754 0.00000 0.00000 0.00000 0.00000 -1.58753 D15 2.55548 0.00000 0.00000 0.00000 0.00000 2.55549 D16 0.50322 0.00000 0.00000 0.00000 0.00000 0.50322 D17 1.42475 0.00000 0.00000 0.00000 0.00000 1.42476 D18 -0.71541 0.00000 0.00000 0.00000 0.00000 -0.71540 D19 -2.76767 0.00000 0.00000 0.00000 0.00000 -2.76767 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13236 0.00000 0.00000 0.00000 0.00000 3.13237 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02028 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09911 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D43 -1.02288 -0.00000 0.00000 -0.00000 -0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11787 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33709 0.00000 0.00000 0.00001 0.00001 2.33711 D64 -0.80219 0.00000 0.00000 0.00001 0.00001 -0.80218 D65 -1.81437 0.00000 0.00000 0.00002 0.00002 -1.81435 D66 1.32953 0.00000 0.00000 0.00001 0.00001 1.32955 D67 0.27453 0.00000 0.00000 0.00001 0.00001 0.27455 D68 -2.86475 0.00000 0.00000 0.00001 0.00001 -2.86474 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09583 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84758 0.00001 0.00000 0.00002 0.00002 2.84759 D74 -0.29348 0.00001 0.00000 0.00002 0.00002 -0.29346 D75 -0.30876 0.00001 0.00000 0.00002 0.00002 -0.30874 D76 2.83337 0.00001 0.00000 0.00002 0.00002 2.83339 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01077 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033040 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997953 7.961238 6.676859 2 9 0 -2.063434 10.764373 2.813052 3 9 0 2.428232 9.543274 0.019486 4 8 0 1.047401 8.399126 4.456418 5 7 0 1.089188 11.116059 5.117642 6 7 0 2.052077 10.814426 6.012536 7 7 0 2.795742 12.356166 4.528910 8 7 0 -0.522265 7.364979 6.469288 9 7 0 3.799414 4.343478 11.942462 10 6 0 3.049111 11.586151 5.618290 11 6 0 1.553776 12.025630 4.237733 12 6 0 -0.155890 10.396267 5.119404 13 6 0 -0.093570 9.161761 4.176103 14 6 0 -1.385933 8.298972 4.350484 15 6 0 -1.354128 7.072904 3.431063 16 6 0 -1.511446 7.857981 5.780233 17 6 0 -2.202865 7.294911 8.044479 18 6 0 -0.884938 7.047045 7.757603 19 6 0 3.019489 4.800819 11.244305 20 6 0 0.116461 6.480640 8.667615 21 6 0 -0.086091 6.463982 10.054849 22 6 0 0.860658 5.912171 10.902946 23 6 0 2.040274 5.370537 10.372375 24 6 0 2.257968 5.393014 8.988186 25 6 0 1.302546 5.943926 8.147846 26 6 0 0.035826 9.647299 2.741445 27 6 0 1.180461 9.352328 2.001685 28 6 0 1.317482 9.841218 0.709913 29 6 0 0.344321 10.630026 0.111223 30 6 0 -0.802753 10.931946 0.839266 31 6 0 -0.936551 10.439914 2.128283 32 1 0 3.994534 11.598275 6.142557 33 1 0 0.957803 12.408549 3.421233 34 1 0 0.911107 8.008040 5.338932 35 1 0 -2.250469 8.920928 4.100845 36 1 0 -2.741213 7.099156 8.960989 37 1 0 -0.982680 6.906486 10.478593 38 1 0 0.702805 5.904285 11.976675 39 1 0 3.174295 4.976218 8.582540 40 1 0 1.463014 5.958895 7.075110 41 1 0 1.963231 8.752302 2.449019 42 1 0 0.488699 10.996750 -0.899308 43 1 0 -1.595897 11.543817 0.422292 44 1 0 -0.965942 11.065351 4.823663 45 1 0 -0.324248 10.071428 6.147930 46 1 0 -0.460905 6.479318 3.636756 47 1 0 -2.237547 6.447865 3.587094 48 1 0 -1.328554 7.382791 2.383055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864144 0.000000 3 F 8.733094 5.428642 0.000000 4 O 4.635407 4.239380 4.785617 0.000000 5 N 5.393401 3.920950 5.500717 2.796549 0.000000 6 N 5.838220 5.213121 6.137912 3.043773 1.348693 7 N 7.582610 5.393474 5.327507 4.326675 2.190160 8 N 2.554925 5.224858 7.419592 2.754080 4.300503 9 N 9.328395 12.607419 13.079578 8.947777 9.989562 10 C 7.129344 5.889210 5.992115 3.938772 2.076760 11 C 6.571670 4.087137 4.971958 3.668210 1.348110 12 C 4.053684 3.015541 5.780523 2.424053 1.438166 13 C 4.016276 2.882124 4.876731 1.400715 2.470768 14 C 2.850385 2.983440 5.903701 2.437697 3.827628 15 C 3.745196 3.809461 5.661080 2.928747 5.016118 16 C 1.739052 4.189985 7.179658 2.931386 4.221066 17 C 1.716549 6.278889 9.534291 4.965652 5.831394 18 C 2.543342 6.297299 8.779903 4.057077 5.236739 19 C 8.188982 11.510262 12.199878 7.931731 9.008014 20 C 3.981816 7.574841 9.461191 4.720319 5.919089 21 C 4.704417 8.651409 10.794089 6.030922 6.884701 22 C 6.078435 9.876263 11.579805 6.912130 7.784755 23 C 6.764044 10.152697 11.168910 6.719873 7.843966 24 C 6.289890 9.255177 9.883887 5.571275 7.007168 25 C 4.972689 7.938927 8.960619 4.440692 5.998218 26 C 5.247295 2.379049 3.625395 2.349968 2.985488 27 C 6.422736 3.629744 2.350001 2.636668 3.581657 28 C 7.600116 4.087297 1.341352 4.023540 4.594063 29 C 7.835866 3.621492 2.352049 4.934770 5.084810 30 C 6.908075 2.348026 3.611055 4.787696 4.681649 31 C 5.575191 1.357956 4.070965 3.677104 3.673834 32 H 7.899898 6.962756 6.645926 4.665106 3.118336 33 H 6.784223 3.493003 4.684426 4.141872 2.136726 34 H 4.131947 4.777587 5.740655 0.974862 3.120972 35 H 2.848787 2.256476 6.239795 3.357775 4.123807 36 H 2.454863 7.189600 10.613546 6.027826 6.751207 37 H 4.430238 8.649384 11.312819 6.528077 7.124109 38 H 6.783415 10.735201 12.617199 7.930778 8.623121 39 H 7.116081 9.706881 9.733473 5.767570 7.351927 40 H 4.905936 7.327591 7.972530 3.603472 5.528812 41 H 6.566108 4.516081 2.597016 2.234531 3.670538 42 H 8.875211 4.510986 2.592019 5.978595 6.048017 43 H 7.343041 2.557705 4.511988 5.757628 5.425769 44 H 4.147158 2.310332 6.075957 3.361127 2.076669 45 H 3.446936 3.824441 6.738911 2.745766 2.037289 46 H 4.227875 4.648471 5.551539 2.575363 5.108344 47 H 3.523516 4.388815 6.639192 3.918421 5.933109 48 H 4.643086 3.487125 4.936354 3.313145 5.221181 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328342 6.299697 0.000000 9 N 8.949323 10.962266 7.600133 0.000000 10 C 1.321009 1.357891 5.594392 9.644399 0.000000 11 C 2.205730 1.317770 5.568792 11.109509 2.082092 12 C 2.418193 3.591938 3.338431 9.941570 3.454959 13 C 3.272245 4.321669 2.944639 9.934159 4.223034 14 C 4.572728 5.829157 2.471354 10.008590 5.664141 15 C 5.680249 6.807316 3.163560 10.317591 6.673970 16 C 4.636080 6.352272 1.302431 8.861717 5.892721 17 C 5.883903 7.934835 2.304464 7.741614 7.203082 18 C 5.085713 7.222093 1.375634 6.838529 6.376275 19 C 8.029370 10.110879 6.474545 1.142307 8.814401 20 C 5.438544 7.670022 2.454113 5.371799 6.630615 21 C 6.311769 8.576643 3.722673 4.812148 7.466536 22 C 7.026215 9.268115 4.866257 3.489653 8.056734 23 C 6.974544 9.138699 5.077253 2.571886 7.890053 24 C 6.187778 8.286123 4.238301 3.493613 7.094861 25 C 5.370579 7.512866 2.857776 4.816108 6.425251 26 C 4.015904 4.260297 4.406502 11.267379 4.595135 27 C 4.357106 4.244884 5.177674 11.435321 4.643453 28 C 5.441009 4.805721 6.533516 12.749718 5.489581 29 C 6.146213 5.339006 7.199756 13.836061 6.209497 30 C 5.909872 5.347059 6.670762 13.706525 6.172836 31 C 4.915239 4.833740 5.335839 12.486553 5.420287 32 H 2.098682 2.148339 6.199115 9.290266 1.081124 33 H 3.233189 2.146558 6.076087 12.071929 3.142764 34 H 3.103444 4.807722 1.935403 8.085663 4.177557 35 H 5.074623 6.119505 3.319214 10.910778 6.123038 36 H 6.743311 8.828214 3.347084 7.698230 8.051995 37 H 6.665389 8.909220 4.061616 5.619639 7.859844 38 H 7.842256 10.073548 5.828013 3.467892 8.844084 39 H 6.476803 8.428455 4.882271 3.475660 7.245252 40 H 5.005222 7.013157 2.507075 5.635553 6.025284 41 H 4.118119 4.243449 4.925944 10.627077 4.387952 42 H 7.088792 6.052768 8.276956 14.837045 7.027246 43 H 6.714950 6.067184 7.428427 14.617407 6.969669 44 H 3.253432 3.987901 4.074025 10.888962 4.125932 45 H 2.493451 4.192326 2.732645 9.131846 3.735566 46 H 5.545501 6.777834 2.968400 9.575849 6.505877 47 H 6.584110 7.818506 3.477115 10.520719 7.646993 48 H 6.031411 6.808008 4.165059 11.265689 6.877422 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304435 1.554897 0.000000 14 C 4.747903 2.550077 1.563655 0.000000 15 C 5.799665 3.915484 2.550963 1.532837 0.000000 16 C 5.398536 2.952478 2.506681 1.501469 2.481874 17 C 7.140264 4.729121 4.785247 3.914219 4.696088 18 C 6.566819 4.325378 4.233843 3.664256 4.351983 19 C 10.170460 8.882932 8.869523 8.897729 9.237838 20 C 7.241315 5.291135 5.235093 4.919465 5.471278 21 C 8.213399 6.310813 6.468209 6.131603 6.771503 22 C 9.070825 7.388494 7.531322 7.326578 7.879189 23 C 9.064258 7.594393 7.571027 7.521821 7.912132 24 C 8.188668 6.769544 6.548994 6.575019 6.837462 25 C 7.234585 5.578695 5.298900 5.214797 5.529968 26 C 3.193666 2.500480 1.520110 2.535428 3.005837 27 C 3.505113 3.549059 2.527364 3.634941 3.696355 28 C 4.156080 4.682149 3.803578 4.789649 4.712295 29 C 4.520904 5.038525 4.344054 5.137989 5.153560 30 C 4.277727 4.361762 3.843303 4.427336 4.681200 31 C 3.628498 3.091625 2.556924 3.118294 3.634331 32 H 3.125426 4.440460 5.149382 6.560972 7.512614 33 H 1.080964 2.858911 3.495260 4.821331 5.815000 34 H 4.215055 2.624939 1.921619 2.517551 3.105758 35 H 4.912249 2.757054 2.171607 1.093879 2.160376 36 H 8.063884 5.684419 5.844612 4.953090 5.701296 37 H 8.460944 6.448492 6.752641 6.297249 7.059274 38 H 9.903850 8.242416 8.490836 8.261727 8.867025 39 H 8.437869 7.242953 6.900319 7.053131 7.172198 40 H 6.698076 5.112329 4.591900 4.584326 4.738817 41 H 3.752576 3.784740 2.716783 3.877884 3.845733 42 H 5.346229 6.082842 5.428261 6.192945 6.127372 43 H 4.970933 5.045132 4.692789 5.099392 5.394461 44 H 2.759425 1.091476 2.191808 2.837806 4.246134 45 H 3.315830 1.091664 2.183760 2.738538 4.175304 46 H 5.931415 4.199259 2.760676 2.162458 1.092017 47 H 6.775612 4.719232 3.508390 2.175915 1.093366 48 H 5.770928 4.236011 2.811573 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227133 1.371375 0.000000 19 C 7.728629 6.613046 5.696242 0.000000 20 C 3.589446 2.535865 1.466880 4.229504 0.000000 21 C 4.716695 3.035254 2.501092 3.718272 1.402043 22 C 5.971201 4.412254 3.772032 2.451975 2.423570 23 C 6.315842 5.208315 4.266682 1.429582 2.799927 24 C 5.529512 4.940327 3.758725 2.453708 2.423169 25 C 4.145811 3.758158 2.480775 3.720571 1.401791 26 C 3.850967 6.218331 5.724593 10.231776 6.719651 27 C 4.874102 7.224626 6.535350 10.465386 7.335756 28 C 6.135489 8.524810 7.894808 11.801520 8.721293 29 C 6.577673 8.974837 8.533227 12.848413 9.512159 30 C 5.862138 8.191668 7.934897 12.667482 9.052189 31 C 4.509282 6.818795 6.572934 11.425914 7.716706 32 H 6.666101 7.781003 6.865225 8.554762 6.899678 33 H 5.689441 7.583767 7.137613 11.105339 7.960683 34 H 2.466988 4.186330 3.162160 7.043080 3.747605 35 H 2.120461 4.265963 4.329895 9.786561 5.693219 36 H 3.493616 1.080801 2.212829 6.609204 2.938526 37 H 4.822812 2.750389 2.726371 4.586666 2.160810 38 H 6.864090 5.083201 4.650527 2.668525 3.409672 39 H 6.173625 5.880450 4.631006 2.672026 3.408940 40 H 3.759075 4.020359 2.676331 4.598472 2.149766 41 H 4.895936 7.126677 6.261073 9.699844 6.873277 42 H 7.646484 10.046862 9.614008 13.865850 10.585831 43 H 6.503849 8.747534 8.633262 13.560449 9.826153 44 H 3.391139 5.110758 4.976077 9.815940 6.080060 45 H 2.538501 3.851643 3.471644 8.058098 4.408718 46 H 2.756600 4.809120 4.181327 8.532603 5.063881 47 H 2.706568 4.537286 4.425123 9.433031 5.599475 48 H 3.435124 5.729211 5.403266 10.202638 6.511346 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789150 2.426583 1.401383 0.000000 25 C 2.415664 2.790493 2.412788 1.386545 0.000000 26 C 7.977108 9.013414 8.974385 7.877730 6.674482 27 C 8.648709 9.548268 9.309264 8.102369 7.029040 28 C 10.035117 10.933619 10.671110 9.444620 8.397140 29 C 10.789666 11.789235 11.654601 10.482787 9.352274 30 C 10.266610 11.368497 11.397027 10.317591 9.095491 31 C 8.908522 10.036191 10.125469 9.095846 7.839809 32 H 7.636654 8.050731 7.777867 7.044042 6.575686 33 H 8.968414 9.909006 9.951066 9.049813 8.015676 34 H 5.061462 5.945878 5.793702 4.687158 3.507675 35 H 6.794945 8.062277 8.387361 7.527169 6.153427 36 H 2.941029 4.260705 5.276623 5.282374 4.283427 37 H 1.085929 2.136969 3.392443 3.874753 3.403110 38 H 2.151518 1.085299 2.155804 3.407492 3.875719 39 H 3.874436 3.407816 2.155226 1.085321 2.151479 40 H 3.396128 3.875222 3.398728 2.147564 1.084775 41 H 8.202730 8.986150 8.615210 7.357472 6.387496 42 H 11.868863 12.856302 12.693009 11.501943 10.394439 43 H 10.994107 12.148836 12.261128 11.227608 9.972158 44 H 7.022253 8.176149 8.500379 7.740301 6.513465 45 H 5.323007 6.427566 6.747983 6.051649 4.866456 46 H 6.429047 7.407139 7.270066 6.100011 4.873021 47 H 6.816222 7.962885 8.093233 7.105924 5.795400 48 H 7.825877 8.918739 8.900977 7.774966 6.498140 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571825 5.487268 6.306146 7.116077 7.182120 33 H 2.989423 3.377155 3.751241 3.807318 3.456366 34 H 3.193779 3.607892 4.995348 5.875798 5.633253 35 H 2.757305 4.045227 5.007557 5.056781 4.096092 36 H 7.272394 8.299894 9.595425 10.015285 9.187508 37 H 8.271207 9.084013 10.456123 11.095406 10.447647 38 H 9.987216 10.564923 11.950615 12.776936 12.312025 39 H 8.110941 8.150667 9.438975 10.570597 10.547317 40 H 5.867013 6.110227 7.457168 8.459708 8.291603 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711097 3.937646 4.861632 4.910538 3.989968 45 H 3.451620 4.469072 5.685095 6.099250 5.399201 46 H 3.329328 3.690763 4.799109 5.505102 5.269602 47 H 4.014938 4.757332 5.694844 6.019817 5.451254 48 H 2.667953 3.212426 3.980551 4.301659 3.905926 31 32 33 34 35 31 C 0.000000 32 H 6.463111 0.000000 33 H 3.022552 4.157389 0.000000 34 H 4.431266 4.800326 4.800440 0.000000 35 H 2.815084 7.094846 4.787314 3.515933 0.000000 36 H 7.816863 8.576475 8.518291 5.223486 5.213510 37 H 9.067244 8.098564 9.156664 5.587125 6.807417 38 H 10.965867 8.791697 10.750166 6.966262 8.935920 39 H 9.402578 7.104784 9.316194 4.983468 8.066869 40 H 7.092852 6.251468 7.429945 2.741881 5.604448 41 H 3.370408 5.086058 3.914617 3.164252 4.529043 42 H 3.392302 7.889269 4.569497 6.930112 6.067421 43 H 2.136292 7.998582 4.032715 6.554398 4.565059 44 H 2.767148 5.160409 2.733457 3.624357 2.602119 45 H 4.082678 4.580739 3.813222 2.537351 3.037192 46 H 4.264746 7.234204 6.100407 2.667735 3.062576 47 H 4.444905 8.479148 6.765170 3.926462 2.525895 48 H 3.092665 7.761407 5.618139 3.760881 2.483262 36 37 38 39 40 36 H 0.000000 37 H 2.330812 0.000000 38 H 4.731104 2.467695 0.000000 39 H 6.296295 4.959979 4.299968 0.000000 40 H 4.746816 4.296865 4.960468 2.483240 0.000000 41 H 8.201857 8.749828 10.023777 7.303805 5.427159 42 H 11.083728 12.179977 13.848104 11.548362 9.482648 43 H 9.694128 11.090990 13.061092 11.509897 9.209141 44 H 5.999980 7.019591 8.977021 8.267301 6.086439 45 H 4.752834 5.404168 7.238383 6.642913 4.578963 46 H 5.825072 6.874988 8.440328 6.319396 3.974240 47 H 5.436599 7.019814 8.906527 7.510543 5.108767 48 H 6.733890 8.116910 9.917154 8.031242 5.642314 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423708 5.905343 4.471895 0.000000 45 H 4.544734 7.154066 6.047144 1.775764 0.000000 46 H 3.528968 6.471848 6.104927 4.763981 4.384966 47 H 4.924651 6.946407 6.032944 4.946439 4.832060 48 H 3.565917 5.209320 4.607624 4.432753 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344392 0.0740765 0.0661360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9339071335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8795603263 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156638 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002416 0.000006732 -0.000028259 2 9 0.000002189 0.000000897 -0.000004337 3 9 0.000007257 -0.000000178 -0.000003849 4 8 0.000002311 0.000005184 -0.000012445 5 7 0.000004557 0.000002583 0.000001688 6 7 -0.000001228 0.000003276 -0.000004143 7 7 0.000005661 0.000004046 0.000001165 8 7 -0.000005746 0.000011439 0.000003795 9 7 0.035487401 -0.020804054 0.031762577 10 6 -0.000003285 0.000001200 -0.000000897 11 6 -0.000004202 -0.000003136 0.000004432 12 6 -0.000005645 -0.000003749 0.000002076 13 6 -0.000001874 -0.000009534 0.000001735 14 6 0.000001368 -0.000005537 0.000000084 15 6 -0.000000787 0.000004254 -0.000003544 16 6 -0.000023918 0.000007230 -0.000000516 17 6 0.000028229 -0.000008058 -0.000005529 18 6 -0.000042115 0.000008074 -0.000007092 19 6 -0.034530918 0.020247127 -0.030908070 20 6 0.000093160 -0.000048955 0.000083852 21 6 -0.000078809 0.000053158 -0.000152665 22 6 0.000461118 -0.000213873 -0.000206600 23 6 -0.001132875 0.000663624 -0.001017800 24 6 -0.000087396 -0.000008706 0.000546412 25 6 -0.000145081 0.000076559 -0.000052299 26 6 0.000003486 0.000001090 0.000002776 27 6 -0.000000397 0.000002070 -0.000000957 28 6 -0.000005966 0.000002333 0.000004205 29 6 0.000002193 -0.000000065 -0.000000462 30 6 -0.000000404 0.000000360 0.000000146 31 6 -0.000001883 -0.000000143 0.000001176 32 1 -0.000001027 0.000001206 0.000001172 33 1 -0.000000926 -0.000000030 0.000000745 34 1 -0.000005604 -0.000005497 0.000014476 35 1 0.000002379 0.000001302 0.000001058 36 1 0.000003224 -0.000001737 -0.000003896 37 1 -0.000013626 0.000006833 -0.000014430 38 1 -0.000011184 0.000002333 0.000018191 39 1 0.000014690 -0.000004106 -0.000013659 40 1 -0.000014684 0.000006841 -0.000006582 41 1 -0.000000043 0.000000549 0.000001781 42 1 0.000000875 0.000000619 -0.000000002 43 1 0.000000199 -0.000000171 -0.000000376 44 1 0.000000131 -0.000000279 -0.000000920 45 1 -0.000002268 -0.000001755 -0.000001630 46 1 0.000000949 -0.000000322 0.000000745 47 1 0.000001279 0.000000551 0.000000469 48 1 0.000001653 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487401 RMS 0.006045039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971512 RMS 0.003224569 Search for a local minimum. Step number 256 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04272 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83736 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63510 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91557 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07893 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14473 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10447 0.00000 0.00000 0.00000 0.00000 -3.10447 D5 1.19007 0.00000 0.00000 0.00000 0.00000 1.19007 D6 -0.92801 0.00000 0.00000 0.00000 0.00000 -0.92800 D7 -3.03150 -0.00000 0.00000 -0.00000 -0.00000 -3.03150 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58753 0.00000 0.00000 0.00000 0.00000 -1.58753 D15 2.55549 0.00000 0.00000 0.00000 0.00000 2.55549 D16 0.50322 0.00000 0.00000 0.00000 0.00000 0.50322 D17 1.42476 0.00000 0.00000 0.00000 0.00000 1.42476 D18 -0.71540 0.00000 0.00000 0.00000 0.00000 -0.71540 D19 -2.76767 -0.00000 0.00000 -0.00000 -0.00000 -2.76767 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09911 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03671 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09740 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33711 0.00001 0.00000 0.00000 0.00000 2.33711 D64 -0.80218 0.00001 0.00000 0.00001 0.00001 -0.80218 D65 -1.81435 0.00000 0.00000 0.00000 0.00000 -1.81435 D66 1.32955 0.00000 0.00000 0.00000 0.00000 1.32955 D67 0.27455 0.00000 0.00000 0.00000 0.00000 0.27455 D68 -2.86474 0.00001 0.00000 0.00000 0.00000 -2.86474 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09583 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84759 -0.00000 0.00000 -0.00000 -0.00000 2.84759 D74 -0.29346 -0.00000 0.00000 -0.00000 -0.00000 -0.29346 D75 -0.30874 0.00000 0.00000 0.00000 0.00000 -0.30874 D76 2.83339 0.00000 0.00000 0.00000 0.00000 2.83339 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998508 7.961692 6.676243 2 9 0 -2.063506 10.764768 2.812458 3 9 0 2.428330 9.543329 0.019311 4 8 0 1.047019 8.399297 4.456119 5 7 0 1.088942 11.116236 5.117333 6 7 0 2.051740 10.814547 6.012304 7 7 0 2.795627 12.356231 4.528731 8 7 0 -0.522846 7.365286 6.468855 9 7 0 3.816907 4.332687 11.958975 10 6 0 3.048855 11.586205 5.618134 11 6 0 1.553660 12.025771 4.237457 12 6 0 -0.156188 10.396526 5.118995 13 6 0 -0.093873 9.162012 4.175704 14 6 0 -1.386305 8.299312 4.349982 15 6 0 -1.354508 7.073240 3.430568 16 6 0 -1.511956 7.858343 5.779725 17 6 0 -2.203537 7.295319 8.043925 18 6 0 -0.885610 7.047374 7.757153 19 6 0 3.018982 4.800655 11.244596 20 6 0 0.115719 6.480906 8.667255 21 6 0 -0.086865 6.464245 10.054410 22 6 0 0.859902 5.912336 10.902547 23 6 0 2.039367 5.370703 10.372163 24 6 0 2.257098 5.393168 8.988183 25 6 0 1.301767 5.944135 8.147654 26 6 0 0.035681 9.647538 2.741055 27 6 0 1.180361 9.352484 2.001399 28 6 0 1.317535 9.841357 0.709637 29 6 0 0.344486 10.630232 0.110854 30 6 0 -0.802632 10.932238 0.838792 31 6 0 -0.936584 10.440222 2.127799 32 1 0 3.994237 11.598270 6.142478 33 1 0 0.957777 12.408723 3.420908 34 1 0 0.910615 8.008223 5.338630 35 1 0 -2.250780 8.921322 4.100270 36 1 0 -2.741956 7.099600 8.960399 37 1 0 -0.983450 6.906794 10.478128 38 1 0 0.701989 5.904459 11.976278 39 1 0 3.173443 4.976311 8.582616 40 1 0 1.462348 5.959068 7.074932 41 1 0 1.963047 8.752402 2.448808 42 1 0 0.488983 10.996940 -0.899665 43 1 0 -1.595694 11.544163 0.421742 44 1 0 -0.966169 11.065664 4.823183 45 1 0 -0.324656 10.071701 6.147506 46 1 0 -0.461341 6.479596 3.636335 47 1 0 -2.237981 6.448262 3.586534 48 1 0 -1.328831 7.383118 2.382559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864185 0.000000 3 F 8.733092 5.428644 0.000000 4 O 4.635379 4.239392 4.785613 0.000000 5 N 5.393384 3.920958 5.500712 2.796554 0.000000 6 N 5.838202 5.213131 6.137897 3.043782 1.348691 7 N 7.582597 5.393470 5.327494 4.326688 2.190163 8 N 2.554919 5.224878 7.419564 2.754045 4.300476 9 N 9.355577 12.633673 13.100935 8.972315 10.013310 10 C 7.129327 5.889212 5.992097 3.938783 2.076761 11 C 6.571655 4.087131 4.971954 3.668216 1.348109 12 C 4.053668 3.015556 5.780524 2.424053 1.438170 13 C 4.016263 2.882139 4.876732 1.400714 2.470771 14 C 2.850382 2.983464 5.903705 2.437689 3.827628 15 C 3.745196 3.809477 5.661085 2.928740 5.016118 16 C 1.739042 4.190011 7.179652 2.931367 4.221054 17 C 1.716563 6.278928 9.534263 4.965605 5.831360 18 C 2.543361 6.297338 8.779874 4.057040 5.236710 19 C 8.189762 11.511007 12.200363 7.932357 9.008605 20 C 3.981867 7.574902 9.461159 4.720297 5.919069 21 C 4.704469 8.651444 10.793989 6.030837 6.884640 22 C 6.078556 9.876333 11.579677 6.912050 7.784711 23 C 6.764114 10.152765 11.168869 6.719874 7.843958 24 C 6.289975 9.255339 9.884019 5.571420 7.007252 25 C 4.972721 7.939010 8.960652 4.440737 5.998229 26 C 5.247293 2.379052 3.625400 2.349969 2.985486 27 C 6.422727 3.629743 2.350005 2.636663 3.581651 28 C 7.600116 4.087296 1.341356 4.023536 4.594057 29 C 7.835882 3.621490 2.352051 4.934769 5.084805 30 C 6.908100 2.348022 3.611057 4.787698 4.681648 31 C 5.575211 1.357955 4.070969 3.677108 3.673835 32 H 7.899880 6.962759 6.645903 4.665118 3.118336 33 H 6.784208 3.492986 4.684429 4.141874 2.136723 34 H 4.131903 4.777602 5.740659 0.974870 3.120980 35 H 2.848793 2.256507 6.239807 3.357770 4.123810 36 H 2.454870 7.189640 10.613516 6.027776 6.751169 37 H 4.430305 8.649450 11.312754 6.528014 7.124067 38 H 6.783529 10.735276 12.617079 7.930703 8.623077 39 H 7.116161 9.707039 9.733604 5.767711 7.352007 40 H 4.905986 7.327693 7.972567 3.603526 5.528834 41 H 6.566084 4.516081 2.597019 2.234522 3.670531 42 H 8.875230 4.510982 2.592020 5.978593 6.048012 43 H 7.343077 2.557700 4.511990 5.757631 5.425769 44 H 4.147153 2.310346 6.075962 3.361127 2.076671 45 H 3.446909 3.824459 6.738909 2.745763 2.037295 46 H 4.227868 4.648485 5.551533 2.575354 5.108342 47 H 3.523518 4.388834 6.639200 3.918411 5.933106 48 H 4.643091 3.487137 4.936366 3.313146 5.221187 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328318 6.299673 0.000000 9 N 8.971802 10.983114 7.627026 0.000000 10 C 1.321009 1.357890 5.594367 9.664869 0.000000 11 C 2.205725 1.317773 5.568764 11.132280 2.082089 12 C 2.418199 3.591945 3.338409 9.966993 3.454965 13 C 3.272251 4.321675 2.944619 9.959713 4.223039 14 C 4.572731 5.829159 2.471354 10.035153 5.664144 15 C 5.680252 6.807318 3.163565 10.343495 6.673973 16 C 4.636072 6.352263 1.302437 8.888765 5.892713 17 C 5.883862 7.934800 2.304444 7.768561 7.203040 18 C 5.085677 7.222062 1.375637 6.865748 6.376238 19 C 8.029903 10.111353 6.475306 1.168766 8.814855 20 C 5.438509 7.669988 2.454150 5.398987 6.630573 21 C 6.311687 8.576561 3.722655 4.838423 7.466443 22 C 7.026139 9.268028 4.866280 3.514997 8.056633 23 C 6.974523 9.138667 5.077313 2.599057 7.890014 24 C 6.187842 8.286192 4.238438 3.518980 7.094916 25 C 5.370576 7.512868 2.857840 4.842402 6.425242 26 C 4.015902 4.260293 4.406486 11.292269 4.595131 27 C 4.357096 4.244878 5.177648 11.458754 4.643443 28 C 5.440995 4.805707 6.533493 12.772623 5.489564 29 C 6.146201 5.338988 7.199744 13.859824 6.209479 30 C 5.909866 5.347043 6.670760 13.731448 6.172823 31 C 4.915239 4.833731 5.335839 12.511981 5.420281 32 H 2.098682 2.148337 6.199090 9.308693 1.081124 33 H 3.233184 2.146560 6.076058 12.095270 3.142761 34 H 3.103459 4.807742 1.935352 8.110799 4.177577 35 H 5.074628 6.119510 3.319217 10.937625 6.123043 36 H 6.743264 8.828175 3.347062 7.724374 8.051947 37 H 6.665320 8.909159 4.061605 5.644675 7.859766 38 H 7.842180 10.073462 5.828031 3.489051 8.843982 39 H 6.476861 8.428520 4.882391 3.496869 7.245300 40 H 5.005221 7.013164 2.507145 5.660648 6.025275 41 H 4.118107 4.243448 4.925905 10.649599 4.387944 42 H 7.088779 6.052748 8.276944 14.860416 7.027225 43 H 6.714945 6.067166 7.428432 14.642724 6.969656 44 H 3.253435 3.987903 4.074012 10.914684 4.125934 45 H 2.493463 4.192336 2.732622 9.157619 3.735578 46 H 5.545503 6.777835 2.968400 9.600987 6.505880 47 H 6.584111 7.818507 3.477125 10.546805 7.646994 48 H 6.031419 6.808015 4.165063 11.291213 6.877430 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304436 1.554897 0.000000 14 C 4.747900 2.550073 1.563651 0.000000 15 C 5.799662 3.915480 2.550960 1.532836 0.000000 16 C 5.398522 2.952464 2.506670 1.501468 2.481877 17 C 7.140231 4.729095 4.785222 3.914215 4.696087 18 C 6.566790 4.325361 4.233830 3.664268 4.351997 19 C 10.171011 8.883607 8.870205 8.898475 9.238566 20 C 7.241291 5.291139 5.235101 4.919504 5.471318 21 C 8.213333 6.310782 6.468167 6.131600 6.771490 22 C 9.070767 7.388496 7.531301 7.326610 7.879200 23 C 9.064240 7.594414 7.571052 7.521877 7.912191 24 C 8.188751 6.769650 6.549138 6.575179 6.837648 25 C 7.234596 5.578726 5.298955 5.214873 5.530061 26 C 3.193661 2.500478 1.520111 2.535430 3.005839 27 C 3.505107 3.549055 2.527361 3.634940 3.696355 28 C 4.156072 4.682148 3.803578 4.789653 4.712299 29 C 4.520894 5.038528 4.344057 5.137999 5.153569 30 C 4.277716 4.361767 3.843309 4.427350 4.681211 31 C 3.628490 3.091630 2.556931 3.118307 3.634341 32 H 3.125424 4.440466 5.149388 6.560976 7.512618 33 H 1.080964 2.858908 3.495257 4.821323 5.814992 34 H 4.215066 2.624938 1.921620 2.517539 3.105749 35 H 4.912249 2.757053 2.171606 1.093878 2.160373 36 H 8.063848 5.684391 5.844586 4.953084 5.701292 37 H 8.460899 6.448480 6.752622 6.297267 7.059284 38 H 9.903794 8.242418 8.490818 8.261760 8.867039 39 H 8.437949 7.243055 6.900458 7.053285 7.172382 40 H 6.698095 5.112375 4.591970 4.584421 4.738929 41 H 3.752573 3.784731 2.716776 3.877875 3.845726 42 H 5.346219 6.082845 5.428265 6.192955 6.127381 43 H 4.970921 5.045139 4.692797 5.099409 5.394475 44 H 2.759423 1.091476 2.191807 2.837805 4.246131 45 H 3.315833 1.091663 2.183758 2.738531 4.175298 46 H 5.931411 4.199254 2.760672 2.162457 1.092017 47 H 6.775607 4.719225 3.508385 2.175912 1.093365 48 H 5.770930 4.236012 2.811576 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227151 1.371366 0.000000 19 C 7.729403 6.613800 5.697003 0.000000 20 C 3.589496 2.535894 1.466912 4.230233 0.000000 21 C 4.716707 3.035298 2.501085 3.718919 1.401970 22 C 5.971261 4.412371 3.772086 2.452439 2.423554 23 C 6.315911 5.208365 4.266731 1.430294 2.799943 24 C 5.529653 4.940351 3.758783 2.454167 2.423154 25 C 4.145879 3.758140 2.480775 3.721213 1.401720 26 C 3.850963 6.218316 5.724584 10.232427 6.719658 27 C 4.874092 7.224597 6.535325 10.465962 7.335738 28 C 6.135484 8.524790 7.894788 11.802075 8.721277 29 C 6.577677 8.974835 8.533223 12.849012 9.512162 30 C 5.862149 8.191682 7.934908 12.668141 9.052212 31 C 4.509292 6.818807 6.572947 11.426601 7.716735 32 H 6.666094 7.780957 6.865183 8.555133 6.899624 33 H 5.689425 7.583738 7.137588 11.105916 7.960667 34 H 2.466957 4.186262 3.162105 7.043730 3.747572 35 H 2.120461 4.265974 4.329915 9.787323 5.693268 36 H 3.493605 1.080798 2.212815 6.609926 2.938541 37 H 4.822837 2.750438 2.726360 4.587238 2.160744 38 H 6.864145 5.083303 4.650563 2.668745 3.409639 39 H 6.173756 5.880468 4.631048 2.672237 3.408907 40 H 3.759160 4.020351 2.676330 4.599036 2.149702 41 H 4.895916 7.126629 6.261030 9.700371 6.873237 42 H 7.646489 10.046863 9.614004 13.866431 10.585832 43 H 6.503866 8.747561 8.633284 13.561132 9.826189 44 H 3.391130 5.110750 4.976075 9.816635 6.080080 45 H 2.538483 3.851609 3.471625 8.058794 4.408726 46 H 2.756602 4.809106 4.181330 8.533295 5.063907 47 H 2.706572 4.537293 4.425145 9.433779 5.599526 48 H 3.435129 5.729213 5.403280 10.203347 6.511383 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788944 2.426207 1.401182 0.000000 25 C 2.415479 2.790286 2.412741 1.386619 0.000000 26 C 7.977063 9.013381 8.974401 7.877879 6.674539 27 C 8.648629 9.548181 9.309251 8.102512 7.029084 28 C 10.035040 10.933529 10.671092 9.444761 8.397183 29 C 10.789616 11.789183 11.654601 10.482934 9.352327 30 C 10.266592 11.368492 11.397052 10.317744 9.095555 31 C 8.908512 10.036200 10.125504 9.096001 7.839876 32 H 7.636546 8.050600 7.777811 7.044075 6.575664 33 H 8.968358 9.908963 9.951056 9.049907 8.015694 34 H 5.061365 5.945796 5.793707 4.687299 3.507716 35 H 6.794965 8.062340 8.387425 7.527320 6.153499 36 H 2.941096 4.260859 5.276667 5.282351 4.283381 37 H 1.085933 2.137060 3.392377 3.874552 3.402946 38 H 2.151564 1.085309 2.155611 3.407124 3.875522 39 H 3.874240 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875018 3.398655 2.147651 1.084777 41 H 8.202621 8.986023 8.615176 7.357605 6.387527 42 H 11.868812 12.856243 12.693003 11.502089 10.394490 43 H 10.994109 12.148856 12.261164 11.227764 9.972227 44 H 7.022249 8.176185 8.500412 7.740407 6.513501 45 H 5.322986 6.427590 6.748015 6.051741 4.866481 46 H 6.429009 7.407112 7.270114 6.100206 4.873116 47 H 6.816229 7.962924 8.093306 7.106109 5.795496 48 H 7.825862 8.918742 8.901030 7.775157 6.498233 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571822 5.487257 6.306127 7.116057 7.182106 33 H 2.989415 3.377151 3.751238 3.807311 3.456353 34 H 3.193784 3.607896 4.995352 5.875804 5.633261 35 H 2.757310 4.045230 5.007568 5.056799 4.096115 36 H 7.272378 8.299863 9.595404 10.015284 9.187523 37 H 8.271191 9.083964 10.456080 11.095394 10.447664 38 H 9.987189 10.564844 11.950534 12.776894 12.312028 39 H 8.111088 8.150809 9.439114 10.570741 10.547467 40 H 5.867084 6.110280 7.457219 8.459773 8.291682 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711095 3.937644 4.861635 4.910545 3.989977 45 H 3.451618 4.469066 5.685092 6.099252 5.399207 46 H 3.329327 3.690757 4.799105 5.505102 5.269606 47 H 4.014940 4.757333 5.694852 6.019831 5.451271 48 H 2.667961 3.212434 3.980561 4.301672 3.905938 31 32 33 34 35 31 C 0.000000 32 H 6.463105 0.000000 33 H 3.022537 4.157387 0.000000 34 H 4.431275 4.800347 4.800446 0.000000 35 H 2.815104 7.094851 4.787310 3.515922 0.000000 36 H 7.816875 8.576422 8.518261 5.223416 5.213518 37 H 9.067265 8.098468 9.156633 5.587044 6.807461 38 H 10.965883 8.791564 10.750127 6.966184 8.935984 39 H 9.402729 7.104809 9.316285 4.983606 8.067016 40 H 7.092935 6.251442 7.429975 2.741931 5.604541 41 H 3.370407 5.086049 3.914617 3.164252 4.529040 42 H 3.392303 7.889244 4.569491 6.930118 6.067441 43 H 2.136292 7.998567 4.032701 6.554407 4.565085 44 H 2.767154 5.160411 2.733450 3.624355 2.602120 45 H 4.082684 4.580751 3.813220 2.537344 3.037186 46 H 4.264750 7.234207 6.100398 2.667728 3.062574 47 H 4.444917 8.479150 6.765161 3.926446 2.525890 48 H 3.092676 7.761415 5.618137 3.760882 2.483263 36 37 38 39 40 36 H 0.000000 37 H 2.330884 0.000000 38 H 4.731242 2.467759 0.000000 39 H 6.296271 4.959787 4.299591 0.000000 40 H 4.746786 4.296726 4.960275 2.483298 0.000000 41 H 8.201806 8.749748 10.023658 7.303939 5.427194 42 H 11.083730 12.179964 13.848055 11.548504 9.482710 43 H 9.694159 11.091029 13.061122 11.510049 9.209226 44 H 5.999970 7.019609 8.977057 8.267403 6.086492 45 H 4.752797 5.404158 7.238403 6.643000 4.579001 46 H 5.825055 6.874971 8.440306 6.319590 3.974352 47 H 5.436603 7.019841 8.906568 7.510725 5.108881 48 H 6.733891 8.116921 9.917162 8.031432 5.642425 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423702 5.905351 4.471906 0.000000 45 H 4.544722 7.154069 6.047153 1.775763 0.000000 46 H 3.528956 6.471848 6.104933 4.763977 4.384961 47 H 4.924644 6.946423 6.032964 4.946434 4.832049 48 H 3.565921 5.209333 4.607637 4.432755 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774843 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342925 0.0740224 0.0660833 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0476156280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9932497688 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001182 -0.000009033 0.000004855 2 9 -0.000000670 -0.000000991 0.000000626 3 9 -0.000000611 0.000001490 0.000001879 4 8 -0.000002266 -0.000005139 0.000001756 5 7 -0.000002507 0.000000086 0.000000678 6 7 -0.000000077 -0.000001509 0.000000755 7 7 -0.000002858 -0.000000042 0.000000858 8 7 0.000002087 -0.000001352 -0.000000587 9 7 -0.009858117 0.005780679 -0.008823636 10 6 -0.000000409 0.000000726 0.000001431 11 6 -0.000000462 0.000002459 0.000000225 12 6 0.000000620 0.000000130 0.000000223 13 6 0.000002740 -0.000000146 -0.000000617 14 6 -0.000000202 -0.000001972 -0.000002502 15 6 -0.000002642 -0.000001384 -0.000000386 16 6 0.000007946 -0.000001240 0.000000006 17 6 -0.000007145 0.000004254 0.000001584 18 6 0.000011238 -0.000004865 0.000000803 19 6 0.009591651 -0.005624534 0.008587499 20 6 -0.000025810 0.000014258 -0.000023407 21 6 0.000019500 -0.000019100 0.000041602 22 6 -0.000128718 0.000059523 0.000057347 23 6 0.000314372 -0.000184322 0.000283020 24 6 0.000024361 0.000002727 -0.000151470 25 6 0.000042423 -0.000016965 0.000015001 26 6 0.000000247 0.000000587 -0.000000448 27 6 0.000000908 0.000000107 0.000000629 28 6 0.000002729 0.000000312 -0.000000677 29 6 0.000000284 0.000000534 0.000000331 30 6 0.000000651 -0.000000110 -0.000000178 31 6 0.000000743 -0.000000353 -0.000000643 32 1 -0.000001262 0.000001177 0.000001255 33 1 -0.000000768 0.000000615 0.000000515 34 1 0.000003465 0.000005239 -0.000002120 35 1 0.000001841 0.000002728 0.000001202 36 1 -0.000001423 -0.000000350 0.000000085 37 1 0.000002485 -0.000003693 0.000003488 38 1 0.000001926 -0.000001313 -0.000005215 39 1 -0.000003591 0.000002138 0.000004366 40 1 0.000004449 -0.000002166 0.000001947 41 1 0.000000980 0.000000936 0.000000114 42 1 0.000000866 0.000000562 0.000000313 43 1 0.000000381 -0.000000225 -0.000000225 44 1 -0.000000586 -0.000000668 -0.000001333 45 1 -0.000001076 0.000001237 0.000000592 46 1 0.000001105 -0.000000183 -0.000000471 47 1 0.000001007 -0.000000896 -0.000001447 48 1 0.000001376 0.000000048 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858117 RMS 0.001679332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437858 RMS 0.000895796 Search for a local minimum. Step number 257 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313807 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04272 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00001 0.00001 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07893 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14473 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10447 -0.00000 0.00000 -0.00000 -0.00000 -3.10448 D5 1.19007 -0.00000 0.00000 -0.00001 -0.00001 1.19006 D6 -0.92800 -0.00000 0.00000 -0.00001 -0.00001 -0.92801 D7 -3.03150 -0.00000 0.00000 -0.00001 -0.00001 -3.03150 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58753 0.00000 0.00000 0.00000 0.00000 -1.58753 D15 2.55549 0.00000 0.00000 0.00000 0.00000 2.55549 D16 0.50322 0.00000 0.00000 0.00000 0.00000 0.50323 D17 1.42476 0.00000 0.00000 0.00000 0.00000 1.42476 D18 -0.71540 0.00000 0.00000 0.00000 0.00000 -0.71540 D19 -2.76767 0.00000 0.00000 0.00000 0.00000 -2.76766 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95383 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02028 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02288 -0.00000 0.00000 -0.00000 -0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03671 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09740 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33711 0.00000 0.00000 0.00001 0.00001 2.33713 D64 -0.80218 0.00000 0.00000 0.00001 0.00001 -0.80217 D65 -1.81435 0.00000 0.00000 0.00002 0.00002 -1.81433 D66 1.32955 0.00000 0.00000 0.00001 0.00001 1.32956 D67 0.27455 0.00000 0.00000 0.00001 0.00001 0.27457 D68 -2.86474 0.00000 0.00000 0.00001 0.00001 -2.86473 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84759 0.00001 0.00000 0.00002 0.00002 2.84761 D74 -0.29346 0.00001 0.00000 0.00002 0.00002 -0.29344 D75 -0.30874 0.00001 0.00000 0.00002 0.00002 -0.30872 D76 2.83339 0.00001 0.00000 0.00002 0.00002 2.83341 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01949 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01077 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033040 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997962 7.961218 6.676853 2 9 0 -2.063430 10.764383 2.813058 3 9 0 2.428224 9.543266 0.019481 4 8 0 1.047397 8.399116 4.456413 5 7 0 1.089200 11.116049 5.117642 6 7 0 2.052091 10.814406 6.012529 7 7 0 2.795758 12.356149 4.528907 8 7 0 -0.522268 7.364985 6.469290 9 7 0 3.799423 4.343508 11.942469 10 6 0 3.049127 11.586128 5.618282 11 6 0 1.553788 12.025621 4.237735 12 6 0 -0.155882 10.396263 5.119406 13 6 0 -0.093571 9.161758 4.176103 14 6 0 -1.385938 8.298976 4.350486 15 6 0 -1.354143 7.072911 3.431060 16 6 0 -1.511450 7.857981 5.780233 17 6 0 -2.202874 7.294892 8.044473 18 6 0 -0.884943 7.047041 7.757602 19 6 0 3.019496 4.800843 11.244311 20 6 0 0.116459 6.480642 8.667615 21 6 0 -0.086108 6.463957 10.054848 22 6 0 0.860644 5.912152 10.902946 23 6 0 2.040277 5.370553 10.372379 24 6 0 2.257986 5.393057 8.988192 25 6 0 1.302560 5.943962 8.147851 26 6 0 0.035825 9.647298 2.741445 27 6 0 1.180456 9.352324 2.001682 28 6 0 1.317477 9.841215 0.709910 29 6 0 0.344318 10.630029 0.111224 30 6 0 -0.802752 10.931953 0.839271 31 6 0 -0.936550 10.439920 2.128287 32 1 0 3.994554 11.598243 6.142545 33 1 0 0.957814 12.408547 3.421240 34 1 0 0.911105 8.008036 5.338930 35 1 0 -2.250471 8.920937 4.100851 36 1 0 -2.741224 7.099129 8.960980 37 1 0 -0.982712 6.906433 10.478589 38 1 0 0.702779 5.904245 11.976673 39 1 0 3.174326 4.976288 8.582549 40 1 0 1.463040 5.958951 7.075117 41 1 0 1.963225 8.752292 2.449013 42 1 0 0.488696 10.996754 -0.899306 43 1 0 -1.595894 11.543828 0.422299 44 1 0 -0.965931 11.065352 4.823667 45 1 0 -0.324240 10.071424 6.147932 46 1 0 -0.460923 6.479318 3.636749 47 1 0 -2.237565 6.447877 3.587092 48 1 0 -1.328570 7.382800 2.383053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864154 0.000000 3 F 8.733097 5.428642 0.000000 4 O 4.635411 4.239380 4.785617 0.000000 5 N 5.393421 3.920950 5.500716 2.796550 0.000000 6 N 5.838240 5.213121 6.137907 3.043770 1.348693 7 N 7.582630 5.393474 5.327506 4.326676 2.190160 8 N 2.554925 5.224855 7.419592 2.754078 4.300495 9 N 9.328396 12.607411 13.079576 8.947773 9.989538 10 C 7.129364 5.889209 5.992110 3.938770 2.076760 11 C 6.571689 4.087137 4.971960 3.668213 1.348110 12 C 4.053703 3.015541 5.780523 2.424053 1.438166 13 C 4.016284 2.882124 4.876731 1.400715 2.470768 14 C 2.850384 2.983439 5.903701 2.437697 3.827628 15 C 3.745184 3.809459 5.661080 2.928748 5.016119 16 C 1.739052 4.189986 7.179658 2.931386 4.221068 17 C 1.716549 6.278894 9.534293 4.965656 5.831409 18 C 2.543342 6.297299 8.779905 4.057079 5.236740 19 C 8.188983 11.510254 12.199877 7.931728 9.007993 20 C 3.981816 7.574839 9.461192 4.720319 5.919082 21 C 4.704417 8.651415 10.794100 6.030932 6.884715 22 C 6.078435 9.876266 11.579814 6.912138 7.784761 23 C 6.764045 10.152691 11.168909 6.719870 7.843948 24 C 6.289891 9.255163 9.883876 5.571260 7.007129 25 C 4.972691 7.938914 8.960609 4.440676 5.998180 26 C 5.247301 2.379049 3.625395 2.349968 2.985488 27 C 6.422740 3.629744 2.350001 2.636667 3.581656 28 C 7.600119 4.087297 1.341352 4.023540 4.594062 29 C 7.835871 3.621492 2.352049 4.934770 5.084809 30 C 6.908081 2.348026 3.611055 4.787696 4.681649 31 C 5.575198 1.357956 4.070965 3.677104 3.673834 32 H 7.899919 6.962756 6.645918 4.665103 3.118336 33 H 6.784240 3.493003 4.684432 4.141877 2.136726 34 H 4.131953 4.777586 5.740655 0.974862 3.120966 35 H 2.848788 2.256476 6.239796 3.357774 4.123806 36 H 2.454862 7.189606 10.613549 6.027831 6.751225 37 H 4.430237 8.649398 11.312839 6.528097 7.124144 38 H 6.783414 10.735207 12.617214 7.930791 8.623139 39 H 7.116083 9.706861 9.733453 5.767546 7.351870 40 H 4.905938 7.327572 7.972509 3.603440 5.528754 41 H 6.566111 4.516081 2.597016 2.234531 3.670537 42 H 8.875216 4.510986 2.592019 5.978595 6.048016 43 H 7.343047 2.557705 4.511988 5.757628 5.425769 44 H 4.147179 2.310332 6.075956 3.361127 2.076669 45 H 3.446958 3.824441 6.738911 2.745766 2.037290 46 H 4.227863 4.648470 5.551539 2.575365 5.108346 47 H 3.523497 4.388813 6.639192 3.918422 5.933109 48 H 4.643076 3.487123 4.936354 3.313146 5.221181 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328332 6.299690 0.000000 9 N 8.949295 10.962238 7.600133 0.000000 10 C 1.321009 1.357891 5.594383 9.644367 0.000000 11 C 2.205730 1.317770 5.568785 11.109485 2.082092 12 C 2.418193 3.591938 3.338423 9.941553 3.454959 13 C 3.272243 4.321669 2.944636 9.934152 4.223032 14 C 4.572726 5.829157 2.471355 10.008591 5.664140 15 C 5.680247 6.807316 3.163568 10.317604 6.673969 16 C 4.636081 6.352274 1.302431 8.861718 5.892722 17 C 5.883919 7.934850 2.304464 7.741615 7.203098 18 C 5.085714 7.222095 1.375634 6.838529 6.376277 19 C 8.029343 10.110853 6.474545 1.142307 8.814372 20 C 5.438535 7.670015 2.454113 5.371800 6.630608 21 C 6.311786 8.576660 3.722675 4.812148 7.466555 22 C 7.026223 9.268124 4.866258 3.489653 8.056744 23 C 6.974522 9.138679 5.077253 2.571886 7.890030 24 C 6.187729 8.286077 4.238299 3.493613 7.094809 25 C 5.370533 7.512825 2.857774 4.816108 6.425204 26 C 4.015901 4.260296 4.406500 11.267373 4.595133 27 C 4.357101 4.244883 5.177674 11.435317 4.643448 28 C 5.441004 4.805720 6.533516 12.749714 5.489576 29 C 6.146209 5.339005 7.199756 13.836056 6.209493 30 C 5.909869 5.347058 6.670761 13.706518 6.172834 31 C 4.915237 4.833739 5.335837 12.486547 5.420285 32 H 2.098682 2.148339 6.199106 9.290230 1.081124 33 H 3.233189 2.146558 6.076082 12.071907 3.142764 34 H 3.103433 4.807716 1.935403 8.085658 4.177549 35 H 5.074621 6.119504 3.319213 10.910776 6.123037 36 H 6.743332 8.828233 3.347084 7.698233 8.052016 37 H 6.665431 8.909262 4.061620 5.619639 7.859889 38 H 7.842279 10.073571 5.828016 3.467892 8.844109 39 H 6.476731 8.428385 4.882268 3.475660 7.245173 40 H 5.005149 7.013092 2.507071 5.635553 6.025210 41 H 4.118114 4.243448 4.925944 10.627074 4.387947 42 H 7.088788 6.052767 8.276956 14.837041 7.027242 43 H 6.714948 6.067182 7.428425 14.617400 6.969667 44 H 3.253433 3.987900 4.074018 10.888945 4.125932 45 H 2.493453 4.192326 2.732635 9.131828 3.735567 46 H 5.545499 6.777836 2.968410 9.575866 6.505877 47 H 6.584109 7.818506 3.477125 10.520738 7.646992 48 H 6.031408 6.808008 4.165065 11.265702 6.877420 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304436 1.554897 0.000000 14 C 4.747903 2.550077 1.563654 0.000000 15 C 5.799666 3.915484 2.550964 1.532837 0.000000 16 C 5.398538 2.952480 2.506682 1.501469 2.481873 17 C 7.140278 4.729133 4.785252 3.914219 4.696083 18 C 6.566821 4.325378 4.233844 3.664257 4.351986 19 C 10.170439 8.882917 8.869517 8.897730 9.237851 20 C 7.241309 5.291129 5.235092 4.919466 5.471285 21 C 8.213414 6.310823 6.468217 6.131607 6.771506 22 C 9.070831 7.388498 7.531327 7.326581 7.879195 23 C 9.064240 7.594379 7.571022 7.521822 7.912143 24 C 8.188629 6.769515 6.548980 6.575018 6.837478 25 C 7.234549 5.578666 5.298885 5.214796 5.529983 26 C 3.193668 2.500479 1.520110 2.535428 3.005836 27 C 3.505114 3.549058 2.527364 3.634942 3.696355 28 C 4.156081 4.682149 3.803578 4.789650 4.712295 29 C 4.520905 5.038525 4.344054 5.137989 5.153559 30 C 4.277727 4.361762 3.843303 4.427336 4.681198 31 C 3.628499 3.091624 2.556924 3.118294 3.634330 32 H 3.125426 4.440460 5.149380 6.560970 7.512612 33 H 1.080964 2.858911 3.495263 4.821332 5.815003 34 H 4.215051 2.624934 1.921618 2.517553 3.105765 35 H 4.912248 2.757053 2.171606 1.093879 2.160376 36 H 8.063901 5.684433 5.844618 4.953089 5.701289 37 H 8.460980 6.448520 6.752659 6.297255 7.059273 38 H 9.903869 8.242429 8.490846 8.261731 8.867029 39 H 8.437811 7.242912 6.900296 7.053129 7.172217 40 H 6.698019 5.112285 4.591873 4.584322 4.738837 41 H 3.752578 3.784739 2.716783 3.877884 3.845734 42 H 5.346230 6.082842 5.428261 6.192945 6.127371 43 H 4.970932 5.045132 4.692789 5.099392 5.394459 44 H 2.759424 1.091476 2.191808 2.837806 4.246133 45 H 3.315830 1.091664 2.183760 2.738537 4.175305 46 H 5.931418 4.199259 2.760677 2.162458 1.092017 47 H 6.775613 4.719232 3.508390 2.175915 1.093366 48 H 5.770928 4.236010 2.811573 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227133 1.371375 0.000000 19 C 7.728629 6.613047 5.696243 0.000000 20 C 3.589446 2.535866 1.466880 4.229504 0.000000 21 C 4.716697 3.035253 2.501092 3.718272 1.402043 22 C 5.971203 4.412253 3.772033 2.451975 2.423570 23 C 6.315842 5.208316 4.266682 1.429582 2.799927 24 C 5.529512 4.940329 3.758725 2.453709 2.423169 25 C 4.145810 3.758160 2.480775 3.720571 1.401791 26 C 3.850968 6.218335 5.724594 10.231771 6.719651 27 C 4.874103 7.224630 6.535352 10.465383 7.335756 28 C 6.135489 8.524813 7.894810 11.801517 8.721294 29 C 6.577674 8.974840 8.533228 12.848409 9.512159 30 C 5.862139 8.191672 7.934898 12.667476 9.052188 31 C 4.509283 6.818800 6.572935 11.425908 7.716704 32 H 6.666102 7.781020 6.865227 8.554730 6.899670 33 H 5.689444 7.583779 7.137614 11.105320 7.960678 34 H 2.466990 4.186335 3.162163 7.043076 3.747605 35 H 2.120461 4.265963 4.329894 9.786559 5.693218 36 H 3.493616 1.080801 2.212829 6.609207 2.938527 37 H 4.822816 2.750385 2.726371 4.586666 2.160810 38 H 6.864092 5.083199 4.650527 2.668525 3.409672 39 H 6.173624 5.880453 4.631006 2.672027 3.408940 40 H 3.759073 4.020363 2.676331 4.598472 2.149766 41 H 4.895936 7.126680 6.261075 9.699841 6.873278 42 H 7.646485 10.046866 9.614009 13.865846 10.585831 43 H 6.503850 8.747538 8.633262 13.560443 9.826151 44 H 3.391141 5.110771 4.976078 9.815924 6.080055 45 H 2.538504 3.851657 3.471645 8.058081 4.408711 46 H 2.756600 4.809114 4.181331 8.532619 5.063890 47 H 2.706567 4.537277 4.425126 9.433049 5.599484 48 H 3.435124 5.729206 5.403269 10.202650 6.511353 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789150 2.426583 1.401383 0.000000 25 C 2.415664 2.790493 2.412788 1.386545 0.000000 26 C 7.977116 9.013419 8.974381 7.877716 6.674469 27 C 8.648718 9.548275 9.309262 8.102357 7.029028 28 C 10.035127 10.933627 10.671108 9.444608 8.397128 29 C 10.789674 11.789241 11.654598 10.482775 9.352263 30 C 10.266617 11.368502 11.397023 10.317578 9.095479 31 C 8.908530 10.036196 10.125464 9.095833 7.839796 32 H 7.636675 8.050741 7.777841 7.043984 6.575635 33 H 8.968427 9.909012 9.951051 9.049780 8.015645 34 H 5.061472 5.945885 5.793699 4.687144 3.507660 35 H 6.794947 8.062277 8.387360 7.527166 6.153424 36 H 2.941026 4.260704 5.276626 5.282379 4.283431 37 H 1.085929 2.136968 3.392443 3.874753 3.403110 38 H 2.151518 1.085299 2.155804 3.407492 3.875718 39 H 3.874435 3.407815 2.155226 1.085321 2.151479 40 H 3.396128 3.875222 3.398727 2.147564 1.084775 41 H 8.202741 8.986159 8.615209 7.357460 6.387484 42 H 11.868872 12.856308 12.693006 11.501931 10.394428 43 H 10.994114 12.148840 12.261123 11.227596 9.972146 44 H 7.022263 8.176152 8.500365 7.740274 6.513439 45 H 5.323018 6.427569 6.747968 6.051618 4.866425 46 H 6.429052 7.407147 7.270080 6.100031 4.873040 47 H 6.816223 7.962890 8.093249 7.105949 5.795425 48 H 7.825881 8.918746 8.900988 7.774980 6.498153 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571822 5.487262 6.306140 7.116072 7.182117 33 H 2.989428 3.377161 3.751247 3.807322 3.456369 34 H 3.193779 3.607892 4.995349 5.875798 5.633253 35 H 2.757305 4.045227 5.007558 5.056782 4.096093 36 H 7.272399 8.299898 9.595429 10.015289 9.187512 37 H 8.271225 9.084032 10.456142 11.095424 10.447663 38 H 9.987227 10.564936 11.950629 12.776948 12.312035 39 H 8.110920 8.150646 9.438954 10.570576 10.547297 40 H 5.866989 6.110203 7.457146 8.459688 8.291583 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711096 3.937645 4.861632 4.910538 3.989968 45 H 3.451620 4.469072 5.685095 6.099250 5.399201 46 H 3.329328 3.690763 4.799109 5.505102 5.269601 47 H 4.014937 4.757332 5.694844 6.019815 5.451252 48 H 2.667952 3.212426 3.980550 4.301658 3.905923 31 32 33 34 35 31 C 0.000000 32 H 6.463108 0.000000 33 H 3.022554 4.157389 0.000000 34 H 4.431266 4.800317 4.800439 0.000000 35 H 2.815085 7.094844 4.787315 3.515934 0.000000 36 H 7.816868 8.576498 8.518306 5.223492 5.213510 37 H 9.067260 8.098613 9.156696 5.587143 6.807422 38 H 10.965877 8.791726 10.750183 6.966274 8.935921 39 H 9.402557 7.104695 9.316143 4.983446 8.066864 40 H 7.092830 6.251389 7.429897 2.741848 5.604443 41 H 3.370408 5.086051 3.914623 3.164252 4.529044 42 H 3.392302 7.889264 4.569501 6.930112 6.067422 43 H 2.136292 7.998580 4.032717 6.554398 4.565060 44 H 2.767147 5.160409 2.733454 3.624354 2.602118 45 H 4.082678 4.580741 3.813221 2.537347 3.037190 46 H 4.264745 7.234202 6.100411 2.667744 3.062576 47 H 4.444903 8.479147 6.765172 3.926469 2.525895 48 H 3.092663 7.761403 5.618141 3.760887 2.483263 36 37 38 39 40 36 H 0.000000 37 H 2.330802 0.000000 38 H 4.731100 2.467694 0.000000 39 H 6.296300 4.959979 4.299968 0.000000 40 H 4.746823 4.296865 4.960468 2.483239 0.000000 41 H 8.201860 8.749848 10.023792 7.303783 5.427134 42 H 11.083732 12.179994 13.848116 11.548342 9.482628 43 H 9.694133 11.091005 13.061101 11.509877 9.209122 44 H 5.999996 7.019617 8.977032 8.267262 6.086399 45 H 4.752851 5.404197 7.238396 6.642871 4.578916 46 H 5.825064 6.874988 8.440334 6.319421 3.974266 47 H 5.436587 7.019806 8.906528 7.510575 5.108801 48 H 6.733883 8.116911 9.917159 8.031259 5.642331 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423707 5.905342 4.471894 0.000000 45 H 4.544733 7.154066 6.047144 1.775764 0.000000 46 H 3.528969 6.471847 6.104925 4.763981 4.384968 47 H 4.924652 6.946406 6.032941 4.946438 4.832061 48 H 3.565918 5.209319 4.607622 4.432752 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344391 0.0740766 0.0661360 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9340804014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8797335981 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002401 0.000006781 -0.000028244 2 9 0.000002190 0.000000898 -0.000004337 3 9 0.000007257 -0.000000177 -0.000003849 4 8 0.000002333 0.000005228 -0.000012426 5 7 0.000004570 0.000002559 0.000001674 6 7 -0.000001236 0.000003290 -0.000004130 7 7 0.000005661 0.000004048 0.000001166 8 7 -0.000005746 0.000011430 0.000003791 9 7 0.035487519 -0.020803780 0.031762638 10 6 -0.000003285 0.000001201 -0.000000896 11 6 -0.000004201 -0.000003137 0.000004432 12 6 -0.000005642 -0.000003733 0.000002073 13 6 -0.000001888 -0.000009509 0.000001739 14 6 0.000001371 -0.000005511 0.000000106 15 6 -0.000000755 0.000004254 -0.000003542 16 6 -0.000023930 0.000007211 -0.000000522 17 6 0.000028217 -0.000008098 -0.000005541 18 6 -0.000042113 0.000008094 -0.000007085 19 6 -0.034531033 0.020246859 -0.030908129 20 6 0.000093157 -0.000048967 0.000083850 21 6 -0.000078790 0.000053200 -0.000152660 22 6 0.000461125 -0.000213864 -0.000206599 23 6 -0.001132879 0.000663617 -0.001017803 24 6 -0.000087401 -0.000008715 0.000546412 25 6 -0.000145104 0.000076510 -0.000052304 26 6 0.000003464 0.000001060 0.000002764 27 6 -0.000000389 0.000002087 -0.000000950 28 6 -0.000005966 0.000002332 0.000004205 29 6 0.000002194 -0.000000063 -0.000000461 30 6 -0.000000404 0.000000361 0.000000146 31 6 -0.000001884 -0.000000144 0.000001175 32 1 -0.000001026 0.000001206 0.000001171 33 1 -0.000000924 -0.000000034 0.000000742 34 1 -0.000005621 -0.000005533 0.000014458 35 1 0.000002362 0.000001272 0.000001042 36 1 0.000003224 -0.000001745 -0.000003898 37 1 -0.000013622 0.000006841 -0.000014431 38 1 -0.000011184 0.000002334 0.000018191 39 1 0.000014690 -0.000004107 -0.000013659 40 1 -0.000014682 0.000006847 -0.000006582 41 1 -0.000000044 0.000000546 0.000001780 42 1 0.000000874 0.000000619 -0.000000002 43 1 0.000000199 -0.000000171 -0.000000376 44 1 0.000000134 -0.000000272 -0.000000913 45 1 -0.000002270 -0.000001764 -0.000001633 46 1 0.000000952 -0.000000318 0.000000740 47 1 0.000001283 0.000000547 0.000000474 48 1 0.000001646 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487519 RMS 0.006045040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971520 RMS 0.003224570 Search for a local minimum. Step number 258 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313778 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89904 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91488 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10342 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10448 0.00000 0.00000 0.00000 0.00000 -3.10447 D5 1.19006 0.00000 0.00000 0.00000 0.00000 1.19006 D6 -0.92801 0.00000 0.00000 0.00000 0.00000 -0.92801 D7 -3.03150 -0.00000 0.00000 -0.00000 -0.00000 -3.03151 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58753 0.00000 0.00000 0.00000 0.00000 -1.58753 D15 2.55549 0.00000 0.00000 0.00000 0.00000 2.55549 D16 0.50323 0.00000 0.00000 0.00000 0.00000 0.50323 D17 1.42476 0.00000 0.00000 0.00000 0.00000 1.42476 D18 -0.71540 0.00000 0.00000 0.00000 0.00000 -0.71540 D19 -2.76766 -0.00000 0.00000 -0.00000 -0.00000 -2.76766 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14532 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95383 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02028 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33713 0.00001 0.00000 0.00000 0.00000 2.33713 D64 -0.80217 0.00001 0.00000 0.00001 0.00001 -0.80216 D65 -1.81433 0.00000 0.00000 0.00000 0.00000 -1.81433 D66 1.32956 0.00000 0.00000 0.00000 0.00000 1.32957 D67 0.27457 0.00000 0.00000 0.00000 0.00000 0.27457 D68 -2.86473 0.00001 0.00000 0.00000 0.00000 -2.86472 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84761 -0.00000 0.00000 -0.00000 -0.00000 2.84761 D74 -0.29344 -0.00000 0.00000 -0.00000 -0.00000 -0.29344 D75 -0.30872 0.00000 0.00000 0.00000 0.00000 -0.30872 D76 2.83341 0.00000 0.00000 0.00000 0.00000 2.83341 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01949 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01077 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12736 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998518 7.961672 6.676237 2 9 0 -2.063502 10.764778 2.812465 3 9 0 2.428322 9.543321 0.019305 4 8 0 1.047015 8.399288 4.456114 5 7 0 1.088953 11.116225 5.117333 6 7 0 2.051754 10.814527 6.012297 7 7 0 2.795642 12.356214 4.528728 8 7 0 -0.522849 7.365292 6.468857 9 7 0 3.816916 4.332718 11.958982 10 6 0 3.048872 11.586182 5.618127 11 6 0 1.553672 12.025762 4.237459 12 6 0 -0.156180 10.396522 5.118996 13 6 0 -0.093874 9.162009 4.175704 14 6 0 -1.386310 8.299316 4.349983 15 6 0 -1.354523 7.073247 3.430565 16 6 0 -1.511960 7.858342 5.779725 17 6 0 -2.203545 7.295301 8.043919 18 6 0 -0.885615 7.047370 7.757152 19 6 0 3.018988 4.800679 11.244602 20 6 0 0.115717 6.480909 8.667255 21 6 0 -0.086883 6.464220 10.054409 22 6 0 0.859888 5.912318 10.902547 23 6 0 2.039370 5.370720 10.372167 24 6 0 2.257116 5.393211 8.988190 25 6 0 1.301782 5.944172 8.147659 26 6 0 0.035680 9.647538 2.741056 27 6 0 1.180356 9.352479 2.001396 28 6 0 1.317530 9.841354 0.709635 29 6 0 0.344483 10.630235 0.110856 30 6 0 -0.802632 10.932245 0.838796 31 6 0 -0.936583 10.440227 2.127803 32 1 0 3.994257 11.598238 6.142465 33 1 0 0.957787 12.408722 3.420915 34 1 0 0.910613 8.008219 5.338628 35 1 0 -2.250782 8.921332 4.100276 36 1 0 -2.741967 7.099574 8.960389 37 1 0 -0.983482 6.906741 10.478124 38 1 0 0.701963 5.904420 11.976276 39 1 0 3.173475 4.976381 8.582626 40 1 0 1.462374 5.959124 7.074939 41 1 0 1.963040 8.752393 2.448802 42 1 0 0.488980 10.996944 -0.899663 43 1 0 -1.595691 11.544175 0.421749 44 1 0 -0.966158 11.065665 4.823187 45 1 0 -0.324648 10.071696 6.147508 46 1 0 -0.461359 6.479596 3.636329 47 1 0 -2.238000 6.448273 3.586532 48 1 0 -1.328847 7.383127 2.382557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864195 0.000000 3 F 8.733095 5.428644 0.000000 4 O 4.635384 4.239392 4.785613 0.000000 5 N 5.393404 3.920958 5.500711 2.796555 0.000000 6 N 5.838223 5.213131 6.137892 3.043778 1.348691 7 N 7.582617 5.393469 5.327493 4.326689 2.190163 8 N 2.554919 5.224875 7.419565 2.754043 4.300468 9 N 9.355578 12.633665 13.100933 8.972311 10.013287 10 C 7.129347 5.889211 5.992091 3.938781 2.076761 11 C 6.571674 4.087131 4.971956 3.668219 1.348109 12 C 4.053687 3.015556 5.780523 2.424053 1.438170 13 C 4.016271 2.882139 4.876732 1.400714 2.470770 14 C 2.850381 2.983463 5.903705 2.437689 3.827627 15 C 3.745184 3.809475 5.661085 2.928741 5.016118 16 C 1.739042 4.190012 7.179652 2.931368 4.221056 17 C 1.716562 6.278933 9.534265 4.965609 5.831374 18 C 2.543361 6.297339 8.779876 4.057042 5.236712 19 C 8.189763 11.511000 12.200361 7.932353 9.008584 20 C 3.981868 7.574900 9.461160 4.720297 5.919062 21 C 4.704469 8.651450 10.793999 6.030847 6.884654 22 C 6.078556 9.876336 11.579686 6.912057 7.784717 23 C 6.764115 10.152759 11.168869 6.719872 7.843941 24 C 6.289976 9.255326 9.884008 5.571405 7.007213 25 C 4.972723 7.938997 8.960642 4.440721 5.998192 26 C 5.247299 2.379052 3.625400 2.349969 2.985485 27 C 6.422731 3.629743 2.350005 2.636663 3.581650 28 C 7.600120 4.087296 1.341356 4.023536 4.594056 29 C 7.835886 3.621490 2.352051 4.934769 5.084805 30 C 6.908106 2.348022 3.611057 4.787698 4.681647 31 C 5.575218 1.357955 4.070969 3.677109 3.673835 32 H 7.899900 6.962758 6.645895 4.665115 3.118336 33 H 6.784226 3.492986 4.684436 4.141879 2.136723 34 H 4.131909 4.777602 5.740660 0.974870 3.120974 35 H 2.848795 2.256507 6.239808 3.357770 4.123809 36 H 2.454870 7.189646 10.613519 6.027781 6.751187 37 H 4.430304 8.649464 11.312774 6.528033 7.124102 38 H 6.783528 10.735283 12.617094 7.930716 8.623095 39 H 7.116163 9.707019 9.733584 5.767688 7.351950 40 H 4.905988 7.327673 7.972546 3.603494 5.528775 41 H 6.566087 4.516081 2.597019 2.234521 3.670529 42 H 8.875234 4.510982 2.592020 5.978593 6.048011 43 H 7.343083 2.557700 4.511990 5.757631 5.425769 44 H 4.147174 2.310346 6.075961 3.361127 2.076671 45 H 3.446931 3.824459 6.738908 2.745764 2.037295 46 H 4.227856 4.648483 5.551534 2.575356 5.108344 47 H 3.523499 4.388832 6.639200 3.918412 5.933106 48 H 4.643081 3.487134 4.936366 3.313147 5.221186 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328308 6.299665 0.000000 9 N 8.971773 10.983085 7.627026 0.000000 10 C 1.321009 1.357890 5.594358 9.664837 0.000000 11 C 2.205725 1.317773 5.568757 11.132255 2.082089 12 C 2.418199 3.591944 3.338401 9.966976 3.454965 13 C 3.272248 4.321675 2.944616 9.959706 4.223038 14 C 4.572730 5.829159 2.471355 10.035154 5.664143 15 C 5.680250 6.807318 3.163573 10.343508 6.673972 16 C 4.636073 6.352265 1.302437 8.888766 5.892715 17 C 5.883878 7.934815 2.304443 7.768562 7.203056 18 C 5.085679 7.222063 1.375637 6.865748 6.376239 19 C 8.029877 10.111328 6.475306 1.168766 8.814826 20 C 5.438501 7.669982 2.454150 5.398987 6.630566 21 C 6.311704 8.576578 3.722657 4.838423 7.466462 22 C 7.026147 9.268037 4.866282 3.514997 8.056642 23 C 6.974501 9.138646 5.077313 2.599057 7.889991 24 C 6.187793 8.286146 4.238437 3.518980 7.094864 25 C 5.370530 7.512827 2.857838 4.842402 6.425195 26 C 4.015898 4.260292 4.406484 11.292264 4.595129 27 C 4.357092 4.244877 5.177647 11.458750 4.643438 28 C 5.440991 4.805706 6.533493 12.772620 5.489559 29 C 6.146198 5.338987 7.199743 13.859819 6.209475 30 C 5.909863 5.347042 6.670758 13.731442 6.172821 31 C 4.915237 4.833731 5.335837 12.511974 5.420279 32 H 2.098682 2.148337 6.199081 9.308657 1.081124 33 H 3.233184 2.146560 6.076053 12.095249 3.142761 34 H 3.103449 4.807736 1.935352 8.110794 4.177569 35 H 5.074626 6.119509 3.319216 10.937623 6.123041 36 H 6.743285 8.828194 3.347062 7.724377 8.051968 37 H 6.665363 8.909200 4.061610 5.644674 7.859810 38 H 7.842202 10.073485 5.828033 3.489051 8.844007 39 H 6.476789 8.428451 4.882389 3.496870 7.245222 40 H 5.005149 7.013099 2.507140 5.660648 6.025202 41 H 4.118102 4.243447 4.925905 10.649596 4.387939 42 H 7.088775 6.052746 8.276943 14.860411 7.027221 43 H 6.714943 6.067165 7.428430 14.642717 6.969653 44 H 3.253436 3.987902 4.074004 10.914666 4.125934 45 H 2.493465 4.192336 2.732612 9.157601 3.735579 46 H 5.545502 6.777837 2.968410 9.601004 6.505879 47 H 6.584110 7.818507 3.477135 10.546824 7.646993 48 H 6.031416 6.808014 4.165069 11.291226 6.877427 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304437 1.554897 0.000000 14 C 4.747900 2.550073 1.563651 0.000000 15 C 5.799663 3.915480 2.550960 1.532836 0.000000 16 C 5.398525 2.952466 2.506671 1.501468 2.481877 17 C 7.140244 4.729107 4.785228 3.914215 4.696081 18 C 6.566791 4.325362 4.233831 3.664269 4.351999 19 C 10.170989 8.883591 8.870199 8.898476 9.238578 20 C 7.241285 5.291134 5.235099 4.919505 5.471325 21 C 8.213348 6.310792 6.468175 6.131603 6.771494 22 C 9.070774 7.388500 7.531306 7.326613 7.879206 23 C 9.064223 7.594401 7.571047 7.521878 7.912202 24 C 8.188712 6.769621 6.549123 6.575178 6.837664 25 C 7.234560 5.578698 5.298940 5.214872 5.530076 26 C 3.193662 2.500478 1.520111 2.535430 3.005838 27 C 3.505109 3.549054 2.527361 3.634940 3.696355 28 C 4.156073 4.682147 3.803578 4.789653 4.712298 29 C 4.520895 5.038527 4.344057 5.137999 5.153568 30 C 4.277717 4.361767 3.843309 4.427350 4.681209 31 C 3.628490 3.091630 2.556931 3.118307 3.634339 32 H 3.125424 4.440466 5.149386 6.560974 7.512616 33 H 1.080964 2.858908 3.495260 4.821325 5.814995 34 H 4.215062 2.624933 1.921619 2.517541 3.105756 35 H 4.912248 2.757052 2.171605 1.093878 2.160373 36 H 8.063865 5.684405 5.844592 4.953083 5.701285 37 H 8.460936 6.448508 6.752640 6.297273 7.059284 38 H 9.903813 8.242431 8.490828 8.261764 8.867043 39 H 8.437891 7.243014 6.900435 7.053283 7.172401 40 H 6.698039 5.112331 4.591943 4.584417 4.738949 41 H 3.752575 3.784731 2.716776 3.877875 3.845728 42 H 5.346219 6.082845 5.428265 6.192956 6.127380 43 H 4.970921 5.045139 4.692797 5.099409 5.394473 44 H 2.759422 1.091476 2.191807 2.837804 4.246131 45 H 3.315833 1.091663 2.183758 2.738531 4.175299 46 H 5.931414 4.199255 2.760672 2.162457 1.092017 47 H 6.775608 4.719225 3.508385 2.175912 1.093365 48 H 5.770931 4.236012 2.811575 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227151 1.371366 0.000000 19 C 7.729403 6.613801 5.697003 0.000000 20 C 3.589497 2.535894 1.466912 4.230233 0.000000 21 C 4.716709 3.035297 2.501085 3.718919 1.401970 22 C 5.971263 4.412371 3.772086 2.452439 2.423554 23 C 6.315911 5.208366 4.266731 1.430294 2.799944 24 C 5.529652 4.940353 3.758783 2.454167 2.423154 25 C 4.145878 3.758142 2.480775 3.721213 1.401720 26 C 3.850963 6.218320 5.724586 10.232422 6.719657 27 C 4.874092 7.224601 6.535326 10.465959 7.335738 28 C 6.135484 8.524793 7.894789 11.802072 8.721277 29 C 6.577678 8.974839 8.533224 12.849008 9.512162 30 C 5.862150 8.191686 7.934909 12.668136 9.052211 31 C 4.509293 6.818811 6.572948 11.426595 7.716733 32 H 6.666095 7.780974 6.865185 8.555101 6.899616 33 H 5.689428 7.583750 7.137589 11.105897 7.960662 34 H 2.466960 4.186268 3.162108 7.043726 3.747572 35 H 2.120461 4.265974 4.329915 9.787321 5.693267 36 H 3.493605 1.080798 2.212815 6.609928 2.938542 37 H 4.822840 2.750434 2.726361 4.587238 2.160744 38 H 6.864146 5.083302 4.650564 2.668745 3.409639 39 H 6.173755 5.880471 4.631048 2.672237 3.408907 40 H 3.759158 4.020355 2.676331 4.599036 2.149702 41 H 4.895916 7.126632 6.261032 9.700369 6.873238 42 H 7.646490 10.046866 9.614005 13.866428 10.585832 43 H 6.503866 8.747565 8.633285 13.561126 9.826187 44 H 3.391133 5.110762 4.976076 9.816619 6.080074 45 H 2.538485 3.851623 3.471626 8.058777 4.408719 46 H 2.756601 4.809100 4.181333 8.533311 5.063916 47 H 2.706571 4.537284 4.425148 9.433797 5.599536 48 H 3.435129 5.729209 5.403283 10.203359 6.511390 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788944 2.426207 1.401182 0.000000 25 C 2.415478 2.790286 2.412741 1.386619 0.000000 26 C 7.977072 9.013386 8.974397 7.877866 6.674526 27 C 8.648639 9.548188 9.309249 8.102500 7.029072 28 C 10.035050 10.933537 10.671090 9.444749 8.397171 29 C 10.789625 11.789189 11.654598 10.482922 9.352316 30 C 10.266599 11.368497 11.397047 10.317731 9.095543 31 C 8.908519 10.036205 10.125499 9.095988 7.839864 32 H 7.636566 8.050611 7.777785 7.044017 6.575613 33 H 8.968371 9.908969 9.951040 9.049873 8.015663 34 H 5.061375 5.945803 5.793704 4.687285 3.507700 35 H 6.794966 8.062340 8.387423 7.527316 6.153496 36 H 2.941093 4.260858 5.276669 5.282355 4.283386 37 H 1.085933 2.137059 3.392377 3.874551 3.402946 38 H 2.151564 1.085309 2.155611 3.407123 3.875522 39 H 3.874240 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875018 3.398655 2.147650 1.084777 41 H 8.202632 8.986032 8.615175 7.357593 6.387514 42 H 11.868821 12.856250 12.693001 11.502077 10.394479 43 H 10.994116 12.148860 12.261160 11.227751 9.972215 44 H 7.022258 8.176188 8.500399 7.740380 6.513475 45 H 5.322997 6.427593 6.748000 6.051711 4.866450 46 H 6.429014 7.407120 7.270128 6.100226 4.873135 47 H 6.816230 7.962929 8.093322 7.106134 5.795520 48 H 7.825866 8.918748 8.901041 7.775171 6.498246 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571818 5.487251 6.306121 7.116052 7.182102 33 H 2.989419 3.377157 3.751244 3.807315 3.456356 34 H 3.193784 3.607896 4.995353 5.875804 5.633260 35 H 2.757311 4.045231 5.007569 5.056800 4.096115 36 H 7.272383 8.299867 9.595407 10.015288 9.187528 37 H 8.271208 9.083983 10.456099 11.095411 10.447681 38 H 9.987200 10.564857 11.950547 12.776905 12.312038 39 H 8.111067 8.150788 9.439093 10.570721 10.547447 40 H 5.867060 6.110256 7.457197 8.459752 8.291662 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711095 3.937643 4.861634 4.910544 3.989976 45 H 3.451617 4.469066 5.685092 6.099252 5.399207 46 H 3.329327 3.690757 4.799105 5.505102 5.269605 47 H 4.014940 4.757333 5.694851 6.019829 5.451269 48 H 2.667960 3.212434 3.980561 4.301671 3.905936 31 32 33 34 35 31 C 0.000000 32 H 6.463102 0.000000 33 H 3.022540 4.157387 0.000000 34 H 4.431275 4.800338 4.800445 0.000000 35 H 2.815104 7.094849 4.787310 3.515923 0.000000 36 H 7.816880 8.576444 8.518276 5.223422 5.213518 37 H 9.067281 8.098516 9.156666 5.587063 6.807465 38 H 10.965892 8.791593 10.750144 6.966195 8.935985 39 H 9.402708 7.104721 9.316234 4.983583 8.067011 40 H 7.092914 6.251363 7.429927 2.741898 5.604536 41 H 3.370407 5.086042 3.914623 3.164252 4.529040 42 H 3.392303 7.889239 4.569496 6.930118 6.067442 43 H 2.136292 7.998564 4.032702 6.554407 4.565086 44 H 2.767154 5.160411 2.733447 3.624351 2.602119 45 H 4.082684 4.580753 3.813219 2.537340 3.037184 46 H 4.264749 7.234206 6.100403 2.667737 3.062574 47 H 4.444915 8.479148 6.765163 3.926454 2.525889 48 H 3.092674 7.761411 5.618139 3.760888 2.483264 36 37 38 39 40 36 H 0.000000 37 H 2.330874 0.000000 38 H 4.731238 2.467758 0.000000 39 H 6.296277 4.959787 4.299591 0.000000 40 H 4.746792 4.296727 4.960274 2.483298 0.000000 41 H 8.201809 8.749768 10.023673 7.303917 5.427169 42 H 11.083734 12.179982 13.848067 11.548485 9.482690 43 H 9.694164 11.091045 13.061131 11.510029 9.209207 44 H 5.999985 7.019634 8.977068 8.267364 6.086453 45 H 4.752815 5.404187 7.238415 6.642958 4.578954 46 H 5.825047 6.874971 8.440312 6.319614 3.974378 47 H 5.436591 7.019833 8.906569 7.510757 5.108916 48 H 6.733884 8.116923 9.917167 8.031449 5.642442 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423701 5.905350 4.471905 0.000000 45 H 4.544722 7.154068 6.047153 1.775763 0.000000 46 H 3.528957 6.471847 6.104932 4.763977 4.384962 47 H 4.924646 6.946422 6.032962 4.946433 4.832050 48 H 3.565922 5.209332 4.607634 4.432753 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342924 0.0740226 0.0660832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0477882684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9934224130 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245599 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001168 -0.000008985 0.000004871 2 9 -0.000000669 -0.000000990 0.000000626 3 9 -0.000000611 0.000001490 0.000001879 4 8 -0.000002244 -0.000005095 0.000001775 5 7 -0.000002494 0.000000062 0.000000665 6 7 -0.000000085 -0.000001495 0.000000768 7 7 -0.000002858 -0.000000041 0.000000860 8 7 0.000002087 -0.000001361 -0.000000590 9 7 -0.009858142 0.005780598 -0.008823647 10 6 -0.000000409 0.000000727 0.000001432 11 6 -0.000000461 0.000002458 0.000000225 12 6 0.000000624 0.000000145 0.000000220 13 6 0.000002726 -0.000000121 -0.000000613 14 6 -0.000000199 -0.000001946 -0.000002480 15 6 -0.000002610 -0.000001384 -0.000000383 16 6 0.000007934 -0.000001259 -0.000000001 17 6 -0.000007158 0.000004214 0.000001571 18 6 0.000011242 -0.000004844 0.000000810 19 6 0.009591675 -0.005624456 0.008587509 20 6 -0.000025813 0.000014246 -0.000023409 21 6 0.000019519 -0.000019059 0.000041607 22 6 -0.000128721 0.000059515 0.000057346 23 6 0.000314373 -0.000184317 0.000283021 24 6 0.000024363 0.000002731 -0.000151470 25 6 0.000042401 -0.000017011 0.000014997 26 6 0.000000226 0.000000556 -0.000000460 27 6 0.000000916 0.000000124 0.000000636 28 6 0.000002729 0.000000311 -0.000000677 29 6 0.000000285 0.000000536 0.000000332 30 6 0.000000651 -0.000000109 -0.000000178 31 6 0.000000742 -0.000000354 -0.000000643 32 1 -0.000001261 0.000001176 0.000001255 33 1 -0.000000766 0.000000611 0.000000511 34 1 0.000003448 0.000005203 -0.000002138 35 1 0.000001824 0.000002698 0.000001186 36 1 -0.000001423 -0.000000358 0.000000083 37 1 0.000002488 -0.000003684 0.000003487 38 1 0.000001927 -0.000001311 -0.000005215 39 1 -0.000003591 0.000002137 0.000004366 40 1 0.000004451 -0.000002160 0.000001947 41 1 0.000000978 0.000000933 0.000000112 42 1 0.000000865 0.000000562 0.000000313 43 1 0.000000381 -0.000000226 -0.000000225 44 1 -0.000000583 -0.000000662 -0.000001326 45 1 -0.000001078 0.000001228 0.000000589 46 1 0.000001109 -0.000000179 -0.000000476 47 1 0.000001010 -0.000000900 -0.000001441 48 1 0.000001369 0.000000048 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858142 RMS 0.001679331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437849 RMS 0.000895796 Search for a local minimum. Step number 259 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313807 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00001 0.00001 1.86054 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89904 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10342 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10447 -0.00000 0.00000 -0.00000 -0.00000 -3.10448 D5 1.19006 -0.00000 0.00000 -0.00001 -0.00001 1.19006 D6 -0.92801 -0.00000 0.00000 -0.00001 -0.00001 -0.92802 D7 -3.03151 -0.00000 0.00000 -0.00001 -0.00001 -3.03151 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58753 0.00000 0.00000 0.00000 0.00000 -1.58753 D15 2.55549 0.00000 0.00000 0.00000 0.00000 2.55550 D16 0.50323 0.00000 0.00000 0.00000 0.00000 0.50323 D17 1.42476 0.00000 0.00000 0.00000 0.00000 1.42476 D18 -0.71540 0.00000 0.00000 0.00000 0.00000 -0.71540 D19 -2.76766 0.00000 0.00000 0.00000 0.00000 -2.76766 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14532 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02288 -0.00000 0.00000 -0.00000 -0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04243 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33713 0.00000 0.00000 0.00001 0.00001 2.33715 D64 -0.80216 0.00000 0.00000 0.00001 0.00001 -0.80215 D65 -1.81433 0.00000 0.00000 0.00002 0.00002 -1.81431 D66 1.32957 0.00000 0.00000 0.00001 0.00001 1.32958 D67 0.27457 0.00000 0.00000 0.00001 0.00001 0.27458 D68 -2.86472 0.00000 0.00000 0.00001 0.00001 -2.86471 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03169 D73 2.84761 0.00001 0.00000 0.00002 0.00002 2.84763 D74 -0.29344 0.00001 0.00000 0.00002 0.00002 -0.29343 D75 -0.30872 0.00001 0.00000 0.00002 0.00002 -0.30870 D76 2.83341 0.00001 0.00000 0.00002 0.00002 2.83343 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11084 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12736 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033040 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997972 7.961198 6.676847 2 9 0 -2.063426 10.764392 2.813065 3 9 0 2.428216 9.543259 0.019476 4 8 0 1.047392 8.399107 4.456408 5 7 0 1.089211 11.116038 5.117642 6 7 0 2.052106 10.814386 6.012523 7 7 0 2.795773 12.356132 4.528904 8 7 0 -0.522270 7.364991 6.469292 9 7 0 3.799432 4.343538 11.942476 10 6 0 3.049144 11.586104 5.618275 11 6 0 1.553800 12.025612 4.237736 12 6 0 -0.155874 10.396259 5.119408 13 6 0 -0.093572 9.161756 4.176102 14 6 0 -1.385942 8.298980 4.350487 15 6 0 -1.354158 7.072917 3.431058 16 6 0 -1.511454 7.857980 5.780233 17 6 0 -2.202883 7.294873 8.044467 18 6 0 -0.884947 7.047036 7.757601 19 6 0 3.019502 4.800867 11.244316 20 6 0 0.116456 6.480644 8.667616 21 6 0 -0.086125 6.463932 10.054846 22 6 0 0.860630 5.912135 10.902945 23 6 0 2.040281 5.370570 10.372383 24 6 0 2.258004 5.393100 8.988199 25 6 0 1.302575 5.943998 8.147856 26 6 0 0.035823 9.647298 2.741445 27 6 0 1.180452 9.352319 2.001679 28 6 0 1.317472 9.841212 0.709908 29 6 0 0.344315 10.630032 0.111226 30 6 0 -0.802752 10.931960 0.839275 31 6 0 -0.936549 10.439925 2.128291 32 1 0 3.994573 11.598212 6.142533 33 1 0 0.957824 12.408546 3.421246 34 1 0 0.911103 8.008033 5.338928 35 1 0 -2.250473 8.920947 4.100856 36 1 0 -2.741235 7.099102 8.960971 37 1 0 -0.982743 6.906381 10.478586 38 1 0 0.702753 5.904206 11.976671 39 1 0 3.174357 4.976357 8.582559 40 1 0 1.463066 5.959007 7.075124 41 1 0 1.963218 8.752283 2.449007 42 1 0 0.488693 10.996758 -0.899304 43 1 0 -1.595891 11.543840 0.422306 44 1 0 -0.965921 11.065352 4.823672 45 1 0 -0.324232 10.071419 6.147933 46 1 0 -0.460941 6.479318 3.636743 47 1 0 -2.237584 6.447888 3.587089 48 1 0 -1.328585 7.382810 2.383052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864163 0.000000 3 F 8.733099 5.428642 0.000000 4 O 4.635416 4.239380 4.785617 0.000000 5 N 5.393440 3.920950 5.500715 2.796550 0.000000 6 N 5.838261 5.213121 6.137902 3.043767 1.348693 7 N 7.582650 5.393473 5.327504 4.326678 2.190160 8 N 2.554925 5.224853 7.419592 2.754076 4.300487 9 N 9.328397 12.607403 13.079574 8.947769 9.989515 10 C 7.129384 5.889209 5.992105 3.938768 2.076760 11 C 6.571708 4.087137 4.971961 3.668216 1.348110 12 C 4.053721 3.015541 5.780522 2.424054 1.438166 13 C 4.016292 2.882124 4.876731 1.400715 2.470768 14 C 2.850384 2.983439 5.903702 2.437696 3.827627 15 C 3.745172 3.809457 5.661081 2.928748 5.016119 16 C 1.739052 4.189987 7.179659 2.931387 4.221070 17 C 1.716549 6.278899 9.534296 4.965661 5.831423 18 C 2.543343 6.297300 8.779907 4.057081 5.236742 19 C 8.188984 11.510247 12.199875 7.931724 9.007972 20 C 3.981816 7.574837 9.461193 4.720319 5.919075 21 C 4.704416 8.651420 10.794111 6.030943 6.884729 22 C 6.078435 9.876268 11.579823 6.912145 7.784767 23 C 6.764046 10.152685 11.168908 6.719867 7.843930 24 C 6.289892 9.255150 9.883865 5.571246 7.007090 25 C 4.972692 7.938902 8.960598 4.440661 5.998144 26 C 5.247307 2.379049 3.625395 2.349968 2.985487 27 C 6.422744 3.629744 2.350001 2.636667 3.581655 28 C 7.600123 4.087297 1.341352 4.023540 4.594061 29 C 7.835875 3.621492 2.352049 4.934770 5.084808 30 C 6.908087 2.348026 3.611055 4.787696 4.681648 31 C 5.575205 1.357956 4.070965 3.677104 3.673834 32 H 7.899939 6.962755 6.645911 4.665100 3.118336 33 H 6.784258 3.493003 4.684438 4.141881 2.136725 34 H 4.131959 4.777586 5.740656 0.974862 3.120960 35 H 2.848789 2.256476 6.239797 3.357774 4.123805 36 H 2.454862 7.189612 10.613551 6.027835 6.751243 37 H 4.430237 8.649412 11.312858 6.528116 7.124179 38 H 6.783414 10.735214 12.617228 7.930804 8.623156 39 H 7.116084 9.706842 9.733433 5.767522 7.351814 40 H 4.905941 7.327553 7.972488 3.603408 5.528696 41 H 6.566114 4.516081 2.597016 2.234531 3.670536 42 H 8.875220 4.510986 2.592019 5.978594 6.048015 43 H 7.343054 2.557705 4.511988 5.757628 5.425769 44 H 4.147200 2.310332 6.075955 3.361127 2.076669 45 H 3.446979 3.824441 6.738910 2.745767 2.037290 46 H 4.227851 4.648469 5.551539 2.575366 5.108347 47 H 3.523479 4.388810 6.639192 3.918423 5.933109 48 H 4.643066 3.487120 4.936354 3.313146 5.221180 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328322 6.299683 0.000000 9 N 8.949266 10.962209 7.600133 0.000000 10 C 1.321009 1.357891 5.594374 9.644336 0.000000 11 C 2.205730 1.317770 5.568779 11.109461 2.082092 12 C 2.418193 3.591938 3.338416 9.941536 3.454959 13 C 3.272241 4.321669 2.944633 9.934146 4.223031 14 C 4.572724 5.829157 2.471356 10.008592 5.664139 15 C 5.680245 6.807316 3.163576 10.317618 6.673968 16 C 4.636082 6.352276 1.302431 8.861718 5.892724 17 C 5.883935 7.934865 2.304463 7.741617 7.203114 18 C 5.085716 7.222097 1.375634 6.838530 6.376278 19 C 8.029317 10.110828 6.474545 1.142307 8.814344 20 C 5.438527 7.670009 2.454113 5.371800 6.630600 21 C 6.311803 8.576677 3.722678 4.812148 7.466574 22 C 7.026231 9.268133 4.866260 3.489653 8.056753 23 C 6.974500 9.138659 5.077253 2.571886 7.890007 24 C 6.187680 8.286031 4.238298 3.493613 7.094758 25 C 5.370487 7.512784 2.857772 4.816109 6.425157 26 C 4.015898 4.260295 4.406499 11.267368 4.595130 27 C 4.357097 4.244882 5.177673 11.435313 4.643444 28 C 5.440999 4.805718 6.533516 12.749711 5.489572 29 C 6.146206 5.339003 7.199755 13.836051 6.209490 30 C 5.909867 5.347057 6.670760 13.706512 6.172831 31 C 4.915235 4.833739 5.335835 12.486540 5.420283 32 H 2.098682 2.148339 6.199097 9.290195 1.081124 33 H 3.233189 2.146558 6.076076 12.071886 3.142764 34 H 3.103423 4.807711 1.935403 8.085654 4.177541 35 H 5.074619 6.119503 3.319212 10.910775 6.123035 36 H 6.743352 8.828253 3.347084 7.698235 8.052037 37 H 6.665473 8.909303 4.061625 5.619638 7.859933 38 H 7.842301 10.073594 5.828018 3.467892 8.844134 39 H 6.476659 8.428316 4.882266 3.475661 7.245096 40 H 5.005078 7.013028 2.507067 5.635552 6.025137 41 H 4.118108 4.243448 4.925944 10.627072 4.387942 42 H 7.088785 6.052765 8.276955 14.837036 7.027238 43 H 6.714946 6.067181 7.428424 14.617392 6.969665 44 H 3.253434 3.987899 4.074011 10.888927 4.125933 45 H 2.493454 4.192326 2.732626 9.131810 3.735568 46 H 5.545498 6.777837 2.968419 9.575883 6.505876 47 H 6.584107 7.818507 3.477136 10.520757 7.646991 48 H 6.031405 6.808007 4.165072 11.265714 6.877417 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304438 1.554897 0.000000 14 C 4.747904 2.550076 1.563654 0.000000 15 C 5.799667 3.915484 2.550964 1.532837 0.000000 16 C 5.398541 2.952482 2.506683 1.501469 2.481873 17 C 7.140291 4.729145 4.785257 3.914219 4.696077 18 C 6.566822 4.325379 4.233845 3.664258 4.351989 19 C 10.170417 8.882901 8.869511 8.897731 9.237864 20 C 7.241303 5.291124 5.235090 4.919467 5.471292 21 C 8.213429 6.310833 6.468225 6.131610 6.771510 22 C 9.070838 7.388502 7.531332 7.326584 7.879201 23 C 9.064223 7.594366 7.571018 7.521823 7.912155 24 C 8.188590 6.769487 6.548965 6.575017 6.837493 25 C 7.234513 5.578638 5.298870 5.214794 5.529998 26 C 3.193669 2.500479 1.520110 2.535428 3.005836 27 C 3.505116 3.549058 2.527364 3.634942 3.696355 28 C 4.156083 4.682148 3.803578 4.789650 4.712295 29 C 4.520906 5.038524 4.344054 5.137989 5.153558 30 C 4.277728 4.361761 3.843303 4.427336 4.681197 31 C 3.628499 3.091624 2.556924 3.118294 3.634328 32 H 3.125426 4.440460 5.149378 6.560969 7.512610 33 H 1.080964 2.858911 3.495266 4.821334 5.815005 34 H 4.215048 2.624930 1.921617 2.517556 3.105772 35 H 4.912248 2.757052 2.171606 1.093879 2.160376 36 H 8.063919 5.684448 5.844624 4.953089 5.701282 37 H 8.461016 6.448547 6.752677 6.297261 7.059273 38 H 9.903888 8.242441 8.490856 8.261735 8.867033 39 H 8.437753 7.242872 6.900274 7.053126 7.172237 40 H 6.697963 5.112241 4.591846 4.584318 4.738857 41 H 3.752580 3.784739 2.716783 3.877884 3.845735 42 H 5.346230 6.082841 5.428261 6.192945 6.127370 43 H 4.970932 5.045132 4.692790 5.099392 5.394458 44 H 2.759423 1.091476 2.191807 2.837806 4.246133 45 H 3.315830 1.091664 2.183760 2.738537 4.175305 46 H 5.931421 4.199260 2.760677 2.162458 1.092017 47 H 6.775614 4.719232 3.508390 2.175915 1.093366 48 H 5.770929 4.236009 2.811572 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227133 1.371375 0.000000 19 C 7.728629 6.613048 5.696243 0.000000 20 C 3.589446 2.535866 1.466880 4.229505 0.000000 21 C 4.716699 3.035252 2.501093 3.718272 1.402043 22 C 5.971204 4.412253 3.772033 2.451975 2.423571 23 C 6.315842 5.208317 4.266683 1.429582 2.799928 24 C 5.529511 4.940332 3.758725 2.453709 2.423169 25 C 4.145808 3.758163 2.480776 3.720572 1.401791 26 C 3.850969 6.218339 5.724596 10.231766 6.719650 27 C 4.874103 7.224633 6.535353 10.465380 7.335756 28 C 6.135490 8.524816 7.894811 11.801514 8.721294 29 C 6.577675 8.974844 8.533229 12.848405 9.512158 30 C 5.862140 8.191676 7.934899 12.667471 9.052187 31 C 4.509284 6.818804 6.572936 11.425902 7.716703 32 H 6.666103 7.781037 6.865228 8.554698 6.899662 33 H 5.689447 7.583791 7.137616 11.105301 7.960673 34 H 2.466993 4.186340 3.162165 7.043072 3.747605 35 H 2.120461 4.265963 4.329894 9.786558 5.693217 36 H 3.493615 1.080801 2.212830 6.609209 2.938528 37 H 4.822820 2.750382 2.726372 4.586665 2.160810 38 H 6.864094 5.083198 4.650527 2.668526 3.409673 39 H 6.173622 5.880456 4.631006 2.672027 3.408940 40 H 3.759071 4.020366 2.676332 4.598472 2.149766 41 H 4.895937 7.126683 6.261077 9.699839 6.873279 42 H 7.646485 10.046869 9.614010 13.865842 10.585831 43 H 6.503851 8.747542 8.633263 13.560437 9.826150 44 H 3.391143 5.110784 4.976079 9.815908 6.080049 45 H 2.538506 3.851672 3.471646 8.058064 4.408704 46 H 2.756599 4.809108 4.181334 8.532635 5.063899 47 H 2.706567 4.537268 4.425130 9.433067 5.599494 48 H 3.435123 5.729202 5.403271 10.202662 6.511359 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789149 2.426583 1.401383 0.000000 25 C 2.415663 2.790492 2.412788 1.386545 0.000000 26 C 7.977125 9.013425 8.974378 7.877703 6.674456 27 C 8.648728 9.548283 9.309260 8.102345 7.029016 28 C 10.035137 10.933635 10.671106 9.444596 8.397117 29 C 10.789683 11.789247 11.654595 10.482763 9.352252 30 C 10.266625 11.368507 11.397019 10.317566 9.095468 31 C 8.908537 10.036200 10.125460 9.095821 7.839784 32 H 7.636696 8.050752 7.777816 7.043927 6.575585 33 H 8.968440 9.909018 9.951036 9.049746 8.015614 34 H 5.061481 5.945891 5.793696 4.687130 3.507644 35 H 6.794948 8.062278 8.387358 7.527162 6.153420 36 H 2.941023 4.260703 5.276628 5.282383 4.283436 37 H 1.085929 2.136968 3.392443 3.874753 3.403110 38 H 2.151518 1.085299 2.155804 3.407491 3.875718 39 H 3.874435 3.407815 2.155226 1.085321 2.151479 40 H 3.396128 3.875222 3.398727 2.147564 1.084775 41 H 8.202752 8.986168 8.615207 7.357448 6.387472 42 H 11.868881 12.856315 12.693004 11.501920 10.394417 43 H 10.994121 12.148844 12.261119 11.227583 9.972134 44 H 7.022272 8.176155 8.500352 7.740247 6.513413 45 H 5.323028 6.427573 6.747954 6.051588 4.866395 46 H 6.429057 7.407155 7.270095 6.100050 4.873059 47 H 6.816224 7.962896 8.093265 7.105974 5.795448 48 H 7.825885 8.918752 8.900999 7.774994 6.498166 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571818 5.487256 6.306134 7.116067 7.182114 33 H 2.989432 3.377167 3.751253 3.807327 3.456372 34 H 3.193779 3.607892 4.995349 5.875798 5.633252 35 H 2.757305 4.045228 5.007559 5.056783 4.096094 36 H 7.272404 8.299901 9.595432 10.015293 9.187517 37 H 8.271242 9.084051 10.456160 11.095441 10.447679 38 H 9.987238 10.564949 11.950642 12.776960 12.312045 39 H 8.110899 8.150625 9.438934 10.570556 10.547277 40 H 5.866966 6.110179 7.457124 8.459667 8.291563 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711095 3.937644 4.861631 4.910537 3.989967 45 H 3.451620 4.469072 5.685095 6.099249 5.399200 46 H 3.329328 3.690764 4.799109 5.505101 5.269600 47 H 4.014937 4.757332 5.694844 6.019814 5.451250 48 H 2.667951 3.212426 3.980550 4.301656 3.905921 31 32 33 34 35 31 C 0.000000 32 H 6.463106 0.000000 33 H 3.022557 4.157389 0.000000 34 H 4.431266 4.800307 4.800438 0.000000 35 H 2.815085 7.094842 4.787315 3.515935 0.000000 36 H 7.816874 8.576520 8.518320 5.223498 5.213510 37 H 9.067276 8.098661 9.156728 5.587161 6.807426 38 H 10.965886 8.791755 10.750199 6.966285 8.935923 39 H 9.402537 7.104607 9.316093 4.983424 8.066859 40 H 7.092810 6.251311 7.429849 2.741815 5.604438 41 H 3.370408 5.086044 3.914629 3.164253 4.529044 42 H 3.392302 7.889259 4.569506 6.930112 6.067423 43 H 2.136292 7.998577 4.032718 6.554398 4.565060 44 H 2.767147 5.160410 2.733452 3.624350 2.602117 45 H 4.082677 4.580742 3.813220 2.537342 3.037188 46 H 4.264743 7.234201 6.100415 2.667754 3.062576 47 H 4.444901 8.479145 6.765174 3.926477 2.525894 48 H 3.092661 7.761400 5.618144 3.760893 2.483263 36 37 38 39 40 36 H 0.000000 37 H 2.330792 0.000000 38 H 4.731097 2.467693 0.000000 39 H 6.296306 4.959979 4.299968 0.000000 40 H 4.746829 4.296865 4.960467 2.483239 0.000000 41 H 8.201863 8.749867 10.023806 7.303761 5.427108 42 H 11.083735 12.180012 13.848128 11.548322 9.482608 43 H 9.694138 11.091021 13.061109 11.509858 9.209103 44 H 6.000011 7.019643 8.977043 8.267224 6.086361 45 H 4.752869 5.404226 7.238408 6.642829 4.578871 46 H 5.825056 6.874989 8.440340 6.319445 3.974292 47 H 5.436575 7.019798 8.906528 7.510607 5.108836 48 H 6.733877 8.116912 9.917163 8.031276 5.642347 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423706 5.905342 4.471893 0.000000 45 H 4.544733 7.154065 6.047143 1.775764 0.000000 46 H 3.528971 6.471846 6.104924 4.763981 4.384969 47 H 4.924653 6.946404 6.032939 4.946437 4.832061 48 H 3.565919 5.209317 4.607619 4.432750 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344389 0.0740768 0.0661359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9342514098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8799046103 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002387 0.000006829 -0.000028229 2 9 0.000002191 0.000000900 -0.000004336 3 9 0.000007257 -0.000000177 -0.000003849 4 8 0.000002355 0.000005272 -0.000012408 5 7 0.000004583 0.000002537 0.000001661 6 7 -0.000001244 0.000003303 -0.000004117 7 7 0.000005660 0.000004049 0.000001167 8 7 -0.000005746 0.000011421 0.000003788 9 7 0.035487636 -0.020803509 0.031762698 10 6 -0.000003286 0.000001203 -0.000000895 11 6 -0.000004200 -0.000003137 0.000004431 12 6 -0.000005639 -0.000003718 0.000002070 13 6 -0.000001901 -0.000009485 0.000001743 14 6 0.000001375 -0.000005486 0.000000128 15 6 -0.000000722 0.000004255 -0.000003539 16 6 -0.000023942 0.000007192 -0.000000529 17 6 0.000028205 -0.000008137 -0.000005554 18 6 -0.000042110 0.000008115 -0.000007079 19 6 -0.034531147 0.020246593 -0.030908187 20 6 0.000093155 -0.000048978 0.000083849 21 6 -0.000078771 0.000053242 -0.000152656 22 6 0.000461130 -0.000213856 -0.000206598 23 6 -0.001132884 0.000663611 -0.001017806 24 6 -0.000087406 -0.000008724 0.000546411 25 6 -0.000145127 0.000076462 -0.000052309 26 6 0.000003444 0.000001030 0.000002752 27 6 -0.000000381 0.000002103 -0.000000944 28 6 -0.000005967 0.000002331 0.000004205 29 6 0.000002195 -0.000000061 -0.000000460 30 6 -0.000000404 0.000000361 0.000000146 31 6 -0.000001884 -0.000000145 0.000001175 32 1 -0.000001026 0.000001205 0.000001171 33 1 -0.000000923 -0.000000038 0.000000739 34 1 -0.000005638 -0.000005568 0.000014441 35 1 0.000002345 0.000001242 0.000001026 36 1 0.000003224 -0.000001753 -0.000003900 37 1 -0.000013619 0.000006849 -0.000014432 38 1 -0.000011183 0.000002335 0.000018191 39 1 0.000014689 -0.000004107 -0.000013658 40 1 -0.000014680 0.000006853 -0.000006582 41 1 -0.000000046 0.000000542 0.000001779 42 1 0.000000874 0.000000618 -0.000000002 43 1 0.000000198 -0.000000172 -0.000000376 44 1 0.000000137 -0.000000265 -0.000000906 45 1 -0.000002271 -0.000001774 -0.000001636 46 1 0.000000955 -0.000000314 0.000000735 47 1 0.000001286 0.000000543 0.000000480 48 1 0.000001638 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487636 RMS 0.006045041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971528 RMS 0.003224570 Search for a local minimum. Step number 260 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86054 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85834 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91489 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15491 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10448 0.00000 0.00000 0.00000 0.00000 -3.10448 D5 1.19006 0.00000 0.00000 0.00000 0.00000 1.19006 D6 -0.92802 0.00000 0.00000 0.00000 0.00000 -0.92802 D7 -3.03151 -0.00000 0.00000 -0.00000 -0.00000 -3.03151 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58753 0.00000 0.00000 0.00000 0.00000 -1.58753 D15 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 D16 0.50323 0.00000 0.00000 0.00000 0.00000 0.50323 D17 1.42476 0.00000 0.00000 0.00000 0.00000 1.42476 D18 -0.71540 0.00000 0.00000 0.00000 0.00000 -0.71540 D19 -2.76766 -0.00000 0.00000 -0.00000 -0.00000 -2.76766 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16124 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06780 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11877 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02288 0.00000 0.00000 0.00000 0.00000 -1.02288 D44 1.04243 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99816 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33715 0.00001 0.00000 0.00000 0.00000 2.33715 D64 -0.80215 0.00001 0.00000 0.00001 0.00001 -0.80215 D65 -1.81431 0.00000 0.00000 0.00000 0.00000 -1.81431 D66 1.32958 0.00000 0.00000 0.00000 0.00000 1.32958 D67 0.27458 0.00000 0.00000 0.00000 0.00000 0.27459 D68 -2.86471 0.00001 0.00000 0.00000 0.00000 -2.86471 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84763 -0.00000 0.00000 -0.00000 -0.00000 2.84763 D74 -0.29343 -0.00000 0.00000 -0.00000 -0.00000 -0.29343 D75 -0.30870 0.00000 0.00000 0.00000 0.00000 -0.30870 D76 2.83343 0.00000 0.00000 0.00000 0.00000 2.83343 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13728 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998527 7.961652 6.676231 2 9 0 -2.063498 10.764787 2.812472 3 9 0 2.428314 9.543314 0.019300 4 8 0 1.047011 8.399279 4.456109 5 7 0 1.088965 11.116215 5.117333 6 7 0 2.051768 10.814507 6.012291 7 7 0 2.795658 12.356197 4.528725 8 7 0 -0.522851 7.365298 6.468860 9 7 0 3.816925 4.332748 11.958988 10 6 0 3.048889 11.586158 5.618119 11 6 0 1.553685 12.025753 4.237461 12 6 0 -0.156172 10.396518 5.118998 13 6 0 -0.093875 9.162006 4.175703 14 6 0 -1.386315 8.299320 4.349984 15 6 0 -1.354538 7.073253 3.430563 16 6 0 -1.511963 7.858342 5.779725 17 6 0 -2.203554 7.295282 8.043913 18 6 0 -0.885619 7.047366 7.757151 19 6 0 3.018995 4.800703 11.244607 20 6 0 0.115714 6.480911 8.667256 21 6 0 -0.086900 6.464195 10.054407 22 6 0 0.859874 5.912300 10.902547 23 6 0 2.039374 5.370736 10.372171 24 6 0 2.257134 5.393254 8.988197 25 6 0 1.301797 5.944207 8.147664 26 6 0 0.035678 9.647537 2.741056 27 6 0 1.180351 9.352474 2.001393 28 6 0 1.317525 9.841351 0.709632 29 6 0 0.344481 10.630238 0.110857 30 6 0 -0.802631 10.932252 0.838801 31 6 0 -0.936582 10.440233 2.127807 32 1 0 3.994276 11.598207 6.142453 33 1 0 0.957797 12.408720 3.420921 34 1 0 0.910612 8.008216 5.338626 35 1 0 -2.250784 8.921342 4.100282 36 1 0 -2.741978 7.099547 8.960381 37 1 0 -0.983513 6.906689 10.478121 38 1 0 0.701937 5.904381 11.976274 39 1 0 3.173505 4.976450 8.582635 40 1 0 1.462400 5.959180 7.074946 41 1 0 1.963034 8.752384 2.448797 42 1 0 0.488977 10.996948 -0.899662 43 1 0 -1.595688 11.544187 0.421756 44 1 0 -0.966147 11.065666 4.823191 45 1 0 -0.324640 10.071692 6.147509 46 1 0 -0.461377 6.479596 3.636322 47 1 0 -2.238018 6.448284 3.586529 48 1 0 -1.328862 7.383136 2.382555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864204 0.000000 3 F 8.733097 5.428644 0.000000 4 O 4.635389 4.239392 4.785613 0.000000 5 N 5.393424 3.920958 5.500710 2.796555 0.000000 6 N 5.838243 5.213130 6.137887 3.043775 1.348691 7 N 7.582637 5.393469 5.327491 4.326690 2.190163 8 N 2.554919 5.224873 7.419565 2.754042 4.300460 9 N 9.355579 12.633656 13.100931 8.972307 10.013263 10 C 7.129367 5.889211 5.992086 3.938779 2.076761 11 C 6.571693 4.087131 4.971957 3.668221 1.348109 12 C 4.053705 3.015556 5.780523 2.424053 1.438170 13 C 4.016279 2.882139 4.876732 1.400714 2.470770 14 C 2.850381 2.983463 5.903705 2.437689 3.827627 15 C 3.745172 3.809473 5.661085 2.928741 5.016118 16 C 1.739042 4.190013 7.179653 2.931368 4.221058 17 C 1.716562 6.278938 9.534268 4.965613 5.831388 18 C 2.543361 6.297339 8.779878 4.057044 5.236713 19 C 8.189764 11.510993 12.200360 7.932350 9.008563 20 C 3.981868 7.574897 9.461161 4.720297 5.919056 21 C 4.704469 8.651455 10.794010 6.030857 6.884668 22 C 6.078556 9.876338 11.579695 6.912065 7.784723 23 C 6.764116 10.152753 11.168868 6.719869 7.843923 24 C 6.289978 9.255313 9.883998 5.571391 7.007174 25 C 4.972724 7.938985 8.960631 4.440706 5.998156 26 C 5.247305 2.379052 3.625400 2.349969 2.985485 27 C 6.422735 3.629743 2.350005 2.636663 3.581649 28 C 7.600123 4.087296 1.341356 4.023536 4.594055 29 C 7.835891 3.621490 2.352051 4.934769 5.084804 30 C 6.908112 2.348022 3.611057 4.787698 4.681647 31 C 5.575225 1.357955 4.070969 3.677109 3.673834 32 H 7.899920 6.962757 6.645888 4.665112 3.118336 33 H 6.784244 3.492986 4.684442 4.141883 2.136723 34 H 4.131915 4.777601 5.740660 0.974870 3.120968 35 H 2.848796 2.256507 6.239809 3.357769 4.123807 36 H 2.454869 7.189653 10.613521 6.027785 6.751205 37 H 4.430304 8.649478 11.312793 6.528053 7.124137 38 H 6.783528 10.735290 12.617108 7.930729 8.623113 39 H 7.116164 9.707000 9.733564 5.767664 7.351894 40 H 4.905990 7.327654 7.972525 3.603462 5.528718 41 H 6.566090 4.516081 2.597019 2.234521 3.670528 42 H 8.875238 4.510982 2.592020 5.978593 6.048010 43 H 7.343089 2.557700 4.511990 5.757631 5.425768 44 H 4.147195 2.310346 6.075960 3.361127 2.076671 45 H 3.446953 3.824459 6.738908 2.745765 2.037295 46 H 4.227844 4.648482 5.551534 2.575357 5.108345 47 H 3.523480 4.388829 6.639201 3.918413 5.933106 48 H 4.643072 3.487131 4.936367 3.313147 5.221185 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328298 6.299658 0.000000 9 N 8.971744 10.983057 7.627026 0.000000 10 C 1.321009 1.357890 5.594349 9.664805 0.000000 11 C 2.205725 1.317773 5.568751 11.132231 2.082089 12 C 2.418199 3.591944 3.338394 9.966959 3.454965 13 C 3.272246 4.321675 2.944613 9.959700 4.223036 14 C 4.572728 5.829159 2.471356 10.035155 5.664141 15 C 5.680249 6.807318 3.163580 10.343522 6.673971 16 C 4.636074 6.352267 1.302437 8.888766 5.892716 17 C 5.883893 7.934830 2.304443 7.768564 7.203072 18 C 5.085680 7.222065 1.375637 6.865749 6.376241 19 C 8.029851 10.111303 6.475306 1.168766 8.814798 20 C 5.438493 7.669976 2.454150 5.398987 6.630558 21 C 6.311721 8.576596 3.722659 4.838423 7.466481 22 C 7.026155 9.268046 4.866283 3.514997 8.056651 23 C 6.974479 9.138626 5.077313 2.599057 7.889968 24 C 6.187744 8.286101 4.238435 3.518981 7.094812 25 C 5.370484 7.512786 2.857836 4.842403 6.425149 26 C 4.015895 4.260292 4.406483 11.292258 4.595126 27 C 4.357087 4.244876 5.177647 11.458746 4.643434 28 C 5.440986 4.805704 6.533492 12.772616 5.489555 29 C 6.146194 5.338985 7.199742 13.859815 6.209472 30 C 5.909861 5.347041 6.670757 13.731436 6.172818 31 C 4.915235 4.833730 5.335835 12.511967 5.420277 32 H 2.098682 2.148337 6.199072 9.308621 1.081124 33 H 3.233184 2.146560 6.076048 12.095228 3.142761 34 H 3.103439 4.807731 1.935352 8.110790 4.177561 35 H 5.074624 6.119508 3.319215 10.937621 6.123039 36 H 6.743305 8.828213 3.347062 7.724379 8.051989 37 H 6.665404 8.909241 4.061614 5.644674 7.859855 38 H 7.842224 10.073508 5.828035 3.489051 8.844032 39 H 6.476718 8.428382 4.882386 3.496870 7.245145 40 H 5.005077 7.013034 2.507136 5.660648 6.025129 41 H 4.118096 4.243446 4.925905 10.649593 4.387933 42 H 7.088772 6.052744 8.276943 14.860406 7.027217 43 H 6.714942 6.067164 7.428428 14.642710 6.969651 44 H 3.253437 3.987901 4.073997 10.914649 4.125935 45 H 2.493466 4.192336 2.732603 9.157583 3.735580 46 H 5.545500 6.777838 2.968420 9.601020 6.505878 47 H 6.584108 7.818507 3.477145 10.546843 7.646992 48 H 6.031413 6.808013 4.165076 11.291238 6.877425 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304438 1.554897 0.000000 14 C 4.747901 2.550073 1.563650 0.000000 15 C 5.799664 3.915480 2.550960 1.532836 0.000000 16 C 5.398527 2.952468 2.506672 1.501468 2.481877 17 C 7.140258 4.729119 4.785233 3.914215 4.696076 18 C 6.566793 4.325363 4.233832 3.664269 4.352002 19 C 10.170968 8.883576 8.870193 8.898477 9.238591 20 C 7.241279 5.291128 5.235098 4.919506 5.471332 21 C 8.213362 6.310803 6.468183 6.131607 6.771497 22 C 9.070780 7.388504 7.531311 7.326616 7.879212 23 C 9.064205 7.594388 7.571043 7.521880 7.912213 24 C 8.188674 6.769593 6.549109 6.575177 6.837680 25 C 7.234524 5.578670 5.298925 5.214870 5.530091 26 C 3.193663 2.500477 1.520111 2.535430 3.005838 27 C 3.505110 3.549054 2.527361 3.634940 3.696355 28 C 4.156075 4.682147 3.803578 4.789653 4.712298 29 C 4.520896 5.038527 4.344057 5.137999 5.153567 30 C 4.277717 4.361767 3.843309 4.427350 4.681208 31 C 3.628491 3.091630 2.556931 3.118307 3.634338 32 H 3.125424 4.440466 5.149384 6.560972 7.512614 33 H 1.080964 2.858908 3.495263 4.821327 5.814998 34 H 4.215058 2.624929 1.921618 2.517544 3.105763 35 H 4.912247 2.757051 2.171605 1.093878 2.160373 36 H 8.063882 5.684420 5.844598 4.953083 5.701278 37 H 8.460971 6.448534 6.752657 6.297279 7.059283 38 H 9.903832 8.242443 8.490838 8.261768 8.867047 39 H 8.437834 7.242974 6.900413 7.053280 7.172420 40 H 6.697983 5.112287 4.591917 4.584414 4.738969 41 H 3.752577 3.784730 2.716775 3.877875 3.845729 42 H 5.346220 6.082845 5.428265 6.192956 6.127379 43 H 4.970921 5.045139 4.692797 5.099409 5.394471 44 H 2.759420 1.091476 2.191807 2.837804 4.246130 45 H 3.315833 1.091663 2.183758 2.738531 4.175299 46 H 5.931416 4.199256 2.760673 2.162457 1.092017 47 H 6.775609 4.719225 3.508385 2.175913 1.093365 48 H 5.770931 4.236011 2.811575 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227151 1.371367 0.000000 19 C 7.729403 6.613802 5.697004 0.000000 20 C 3.589497 2.535894 1.466912 4.230233 0.000000 21 C 4.716711 3.035295 2.501085 3.718919 1.401970 22 C 5.971264 4.412370 3.772086 2.452439 2.423554 23 C 6.315911 5.208368 4.266732 1.430294 2.799944 24 C 5.529651 4.940355 3.758784 2.454167 2.423154 25 C 4.145877 3.758144 2.480776 3.721213 1.401720 26 C 3.850964 6.218325 5.724587 10.232418 6.719656 27 C 4.874093 7.224604 6.535328 10.465956 7.335738 28 C 6.135485 8.524796 7.894791 11.802069 8.721278 29 C 6.577679 8.974842 8.533225 12.849004 9.512161 30 C 5.862151 8.191690 7.934910 12.668130 9.052210 31 C 4.509294 6.818816 6.572949 11.426589 7.716732 32 H 6.666096 7.780990 6.865186 8.555069 6.899608 33 H 5.689430 7.583762 7.137591 11.105878 7.960657 34 H 2.466962 4.186273 3.162110 7.043722 3.747572 35 H 2.120461 4.265974 4.329914 9.787319 5.693266 36 H 3.493605 1.080798 2.212815 6.609931 2.938544 37 H 4.822844 2.750431 2.726362 4.587237 2.160745 38 H 6.864148 5.083300 4.650564 2.668745 3.409639 39 H 6.173753 5.880473 4.631048 2.672238 3.408907 40 H 3.759156 4.020359 2.676331 4.599035 2.149702 41 H 4.895917 7.126635 6.261033 9.700367 6.873239 42 H 7.646491 10.046870 9.614007 13.866424 10.585832 43 H 6.503867 8.747569 8.633285 13.561120 9.826186 44 H 3.391135 5.110775 4.976077 9.816603 6.080069 45 H 2.538488 3.851638 3.471627 8.058760 4.408712 46 H 2.756601 4.809094 4.181337 8.533327 5.063925 47 H 2.706571 4.537275 4.425152 9.433815 5.599545 48 H 3.435129 5.729204 5.403285 10.203371 6.511396 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788944 2.426207 1.401182 0.000000 25 C 2.415478 2.790286 2.412741 1.386619 0.000000 26 C 7.977080 9.013392 8.974394 7.877853 6.674513 27 C 8.648648 9.548196 9.309247 8.102488 7.029060 28 C 10.035059 10.933545 10.671088 9.444737 8.397160 29 C 10.789634 11.789196 11.654595 10.482910 9.352305 30 C 10.266607 11.368502 11.397043 10.317719 9.095531 31 C 8.908526 10.036209 10.125495 9.095975 7.839851 32 H 7.636587 8.050621 7.777760 7.043959 6.575563 33 H 8.968384 9.908975 9.951025 9.049840 8.015632 34 H 5.061385 5.945809 5.793701 4.687271 3.507684 35 H 6.794967 8.062341 8.387422 7.527313 6.153492 36 H 2.941090 4.260857 5.276672 5.282360 4.283390 37 H 1.085933 2.137059 3.392377 3.874551 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875522 39 H 3.874240 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875018 3.398655 2.147650 1.084777 41 H 8.202643 8.986041 8.615174 7.357581 6.387502 42 H 11.868829 12.856257 12.692998 11.502065 10.394468 43 H 10.994122 12.148864 12.261155 11.227739 9.972203 44 H 7.022267 8.176191 8.500386 7.740353 6.513450 45 H 5.323007 6.427596 6.747985 6.051680 4.866420 46 H 6.429019 7.407128 7.270143 6.100246 4.873154 47 H 6.816231 7.962935 8.093338 7.106158 5.795544 48 H 7.825870 8.918755 8.901052 7.775185 6.498259 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571814 5.487246 6.306114 7.116047 7.182099 33 H 2.989424 3.377163 3.751250 3.807320 3.456359 34 H 3.193784 3.607896 4.995353 5.875804 5.633260 35 H 2.757311 4.045232 5.007570 5.056801 4.096116 36 H 7.272388 8.299871 9.595411 10.015292 9.187533 37 H 8.271226 9.084002 10.456117 11.095429 10.447697 38 H 9.987210 10.564869 11.950560 12.776917 12.312048 39 H 8.111046 8.150767 9.439073 10.570701 10.547427 40 H 5.867037 6.110232 7.457176 8.459732 8.291642 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711094 3.937642 4.861633 4.910543 3.989976 45 H 3.451617 4.469066 5.685092 6.099251 5.399206 46 H 3.329327 3.690758 4.799104 5.505101 5.269604 47 H 4.014939 4.757334 5.694851 6.019828 5.451267 48 H 2.667959 3.212434 3.980560 4.301669 3.905934 31 32 33 34 35 31 C 0.000000 32 H 6.463099 0.000000 33 H 3.022543 4.157387 0.000000 34 H 4.431275 4.800329 4.800444 0.000000 35 H 2.815104 7.094847 4.787310 3.515924 0.000000 36 H 7.816885 8.576466 8.518290 5.223428 5.213518 37 H 9.067297 8.098564 9.156697 5.587081 6.807469 38 H 10.965901 8.791621 10.750160 6.966206 8.935987 39 H 9.402688 7.104633 9.316184 4.983561 8.067006 40 H 7.092894 6.251285 7.429879 2.741866 5.604531 41 H 3.370407 5.086035 3.914629 3.164252 4.529041 42 H 3.392303 7.889234 4.569500 6.930118 6.067443 43 H 2.136292 7.998562 4.032704 6.554406 4.565087 44 H 2.767153 5.160412 2.733445 3.624348 2.602118 45 H 4.082683 4.580754 3.813218 2.537335 3.037183 46 H 4.264748 7.234204 6.100407 2.667746 3.062574 47 H 4.444913 8.479147 6.765165 3.926461 2.525889 48 H 3.092672 7.761408 5.618141 3.760894 2.483264 36 37 38 39 40 36 H 0.000000 37 H 2.330865 0.000000 38 H 4.731235 2.467757 0.000000 39 H 6.296283 4.959787 4.299591 0.000000 40 H 4.746799 4.296727 4.960274 2.483297 0.000000 41 H 8.201813 8.749787 10.023687 7.303896 5.427143 42 H 11.083738 12.179999 13.848079 11.548465 9.482670 43 H 9.694169 11.091060 13.061139 11.510009 9.209188 44 H 6.000001 7.019660 8.977079 8.267327 6.086415 45 H 4.752832 5.404216 7.238427 6.642917 4.578909 46 H 5.825039 6.874972 8.440318 6.319638 3.974404 47 H 5.436579 7.019826 8.906569 7.510789 5.108950 48 H 6.733878 8.116924 9.917172 8.031466 5.642458 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423700 5.905349 4.471905 0.000000 45 H 4.544722 7.154068 6.047153 1.775763 0.000000 46 H 3.528958 6.471846 6.104930 4.763978 4.384964 47 H 4.924647 6.946420 6.032959 4.946433 4.832051 48 H 3.565923 5.209330 4.607632 4.432752 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342923 0.0740227 0.0660832 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0479586536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9935928019 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001153 -0.000008937 0.000004886 2 9 -0.000000668 -0.000000989 0.000000627 3 9 -0.000000611 0.000001491 0.000001879 4 8 -0.000002222 -0.000005051 0.000001793 5 7 -0.000002481 0.000000040 0.000000652 6 7 -0.000000093 -0.000001482 0.000000780 7 7 -0.000002859 -0.000000039 0.000000861 8 7 0.000002087 -0.000001369 -0.000000594 9 7 -0.009858167 0.005780519 -0.008823657 10 6 -0.000000410 0.000000728 0.000001433 11 6 -0.000000460 0.000002458 0.000000225 12 6 0.000000627 0.000000160 0.000000217 13 6 0.000002712 -0.000000098 -0.000000609 14 6 -0.000000195 -0.000001921 -0.000002458 15 6 -0.000002578 -0.000001384 -0.000000381 16 6 0.000007923 -0.000001277 -0.000000008 17 6 -0.000007170 0.000004174 0.000001559 18 6 0.000011245 -0.000004824 0.000000817 19 6 0.009591699 -0.005624380 0.008587519 20 6 -0.000025817 0.000014234 -0.000023412 21 6 0.000019538 -0.000019019 0.000041612 22 6 -0.000128724 0.000059506 0.000057345 23 6 0.000314374 -0.000184313 0.000283021 24 6 0.000024366 0.000002735 -0.000151470 25 6 0.000042380 -0.000017057 0.000014993 26 6 0.000000206 0.000000527 -0.000000472 27 6 0.000000925 0.000000140 0.000000642 28 6 0.000002728 0.000000310 -0.000000678 29 6 0.000000286 0.000000537 0.000000333 30 6 0.000000651 -0.000000109 -0.000000178 31 6 0.000000742 -0.000000355 -0.000000644 32 1 -0.000001261 0.000001176 0.000001254 33 1 -0.000000764 0.000000607 0.000000508 34 1 0.000003432 0.000005168 -0.000002156 35 1 0.000001808 0.000002668 0.000001171 36 1 -0.000001424 -0.000000366 0.000000082 37 1 0.000002492 -0.000003676 0.000003486 38 1 0.000001928 -0.000001310 -0.000005215 39 1 -0.000003592 0.000002135 0.000004366 40 1 0.000004453 -0.000002153 0.000001947 41 1 0.000000976 0.000000930 0.000000111 42 1 0.000000865 0.000000561 0.000000313 43 1 0.000000380 -0.000000226 -0.000000226 44 1 -0.000000580 -0.000000655 -0.000001319 45 1 -0.000001080 0.000001219 0.000000586 46 1 0.000001112 -0.000000175 -0.000000481 47 1 0.000001014 -0.000000903 -0.000001436 48 1 0.000001361 0.000000048 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858167 RMS 0.001679330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437841 RMS 0.000895795 Search for a local minimum. Step number 261 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313807 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85834 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15491 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10448 -0.00000 0.00000 -0.00000 -0.00000 -3.10448 D5 1.19006 -0.00000 0.00000 -0.00001 -0.00001 1.19005 D6 -0.92802 -0.00000 0.00000 -0.00001 -0.00001 -0.92803 D7 -3.03151 -0.00000 0.00000 -0.00001 -0.00001 -3.03152 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58753 0.00000 0.00000 0.00000 0.00000 -1.58752 D15 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 D16 0.50323 0.00000 0.00000 0.00000 0.00000 0.50324 D17 1.42476 0.00000 0.00000 0.00000 0.00000 1.42477 D18 -0.71540 0.00000 0.00000 0.00000 0.00000 -0.71539 D19 -2.76766 0.00000 0.00000 0.00000 0.00000 -2.76766 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13237 0.00000 0.00000 0.00000 0.00000 3.13238 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16124 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01142 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06780 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02288 -0.00000 0.00000 -0.00000 -0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08683 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33715 0.00000 0.00000 0.00001 0.00001 2.33717 D64 -0.80215 0.00000 0.00000 0.00001 0.00001 -0.80214 D65 -1.81431 0.00000 0.00000 0.00002 0.00002 -1.81429 D66 1.32958 0.00000 0.00000 0.00001 0.00001 1.32959 D67 0.27459 0.00000 0.00000 0.00001 0.00001 0.27460 D68 -2.86471 0.00000 0.00000 0.00001 0.00001 -2.86470 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84763 0.00001 0.00000 0.00002 0.00002 2.84765 D74 -0.29343 0.00001 0.00000 0.00002 0.00002 -0.29341 D75 -0.30870 0.00000 0.00000 0.00002 0.00002 -0.30869 D76 2.83343 0.00000 0.00000 0.00002 0.00002 2.83344 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01358 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033040 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997981 7.961178 6.676841 2 9 0 -2.063422 10.764402 2.813072 3 9 0 2.428208 9.543252 0.019471 4 8 0 1.047388 8.399098 4.456404 5 7 0 1.089222 11.116028 5.117641 6 7 0 2.052120 10.814367 6.012516 7 7 0 2.795789 12.356115 4.528902 8 7 0 -0.522272 7.364997 6.469294 9 7 0 3.799441 4.343568 11.942482 10 6 0 3.049160 11.586081 5.618267 11 6 0 1.553813 12.025604 4.237738 12 6 0 -0.155867 10.396255 5.119409 13 6 0 -0.093573 9.161753 4.176102 14 6 0 -1.385947 8.298983 4.350488 15 6 0 -1.354173 7.072923 3.431055 16 6 0 -1.511458 7.857980 5.780234 17 6 0 -2.202891 7.294855 8.044461 18 6 0 -0.884952 7.047032 7.757600 19 6 0 3.019509 4.800890 11.244321 20 6 0 0.116454 6.480646 8.667617 21 6 0 -0.086142 6.463907 10.054845 22 6 0 0.860616 5.912117 10.902945 23 6 0 2.040284 5.370586 10.372386 24 6 0 2.258021 5.393143 8.988205 25 6 0 1.302589 5.944033 8.147861 26 6 0 0.035822 9.647297 2.741446 27 6 0 1.180447 9.352314 2.001676 28 6 0 1.317467 9.841210 0.709906 29 6 0 0.344313 10.630035 0.111227 30 6 0 -0.802751 10.931967 0.839279 31 6 0 -0.936549 10.439930 2.128294 32 1 0 3.994592 11.598181 6.142521 33 1 0 0.957834 12.408544 3.421253 34 1 0 0.911102 8.008029 5.338926 35 1 0 -2.250475 8.920956 4.100862 36 1 0 -2.741246 7.099076 8.960962 37 1 0 -0.982774 6.906329 10.478582 38 1 0 0.702727 5.904168 11.976669 39 1 0 3.174387 4.976426 8.582569 40 1 0 1.463092 5.959061 7.075131 41 1 0 1.963212 8.752274 2.449002 42 1 0 0.488690 10.996762 -0.899303 43 1 0 -1.595889 11.543852 0.422313 44 1 0 -0.965910 11.065353 4.823676 45 1 0 -0.324224 10.071415 6.147935 46 1 0 -0.460959 6.479319 3.636736 47 1 0 -2.237602 6.447899 3.587087 48 1 0 -1.328601 7.382819 2.383050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864173 0.000000 3 F 8.733102 5.428642 0.000000 4 O 4.635421 4.239380 4.785617 0.000000 5 N 5.393460 3.920950 5.500714 2.796551 0.000000 6 N 5.838281 5.213120 6.137896 3.043763 1.348693 7 N 7.582669 5.393473 5.327502 4.326679 2.190160 8 N 2.554925 5.224850 7.419593 2.754075 4.300478 9 N 9.328398 12.607395 13.079572 8.947764 9.989492 10 C 7.129404 5.889208 5.992099 3.938766 2.076760 11 C 6.571727 4.087137 4.971963 3.668218 1.348110 12 C 4.053740 3.015542 5.780522 2.424054 1.438166 13 C 4.016300 2.882124 4.876731 1.400716 2.470768 14 C 2.850383 2.983439 5.903702 2.437696 3.827627 15 C 3.745161 3.809455 5.661081 2.928749 5.016119 16 C 1.739053 4.189988 7.179659 2.931387 4.221072 17 C 1.716548 6.278905 9.534298 4.965665 5.831436 18 C 2.543343 6.297300 8.779908 4.057083 5.236743 19 C 8.188985 11.510240 12.199873 7.931720 9.007951 20 C 3.981817 7.574834 9.461194 4.720319 5.919068 21 C 4.704416 8.651426 10.794121 6.030953 6.884743 22 C 6.078435 9.876270 11.579832 6.912153 7.784773 23 C 6.764047 10.152679 11.168907 6.719865 7.843913 24 C 6.289894 9.255137 9.883854 5.571232 7.007052 25 C 4.972693 7.938889 8.960588 4.440645 5.998107 26 C 5.247313 2.379050 3.625395 2.349968 2.985486 27 C 6.422748 3.629744 2.350001 2.636667 3.581654 28 C 7.600127 4.087297 1.341352 4.023540 4.594060 29 C 7.835880 3.621492 2.352049 4.934770 5.084807 30 C 6.908093 2.348026 3.611055 4.787696 4.681648 31 C 5.575212 1.357956 4.070965 3.677104 3.673833 32 H 7.899959 6.962754 6.645903 4.665097 3.118336 33 H 6.784275 3.493004 4.684444 4.141886 2.136725 34 H 4.131965 4.777585 5.740656 0.974862 3.120954 35 H 2.848791 2.256476 6.239798 3.357774 4.123804 36 H 2.454861 7.189619 10.613554 6.027840 6.751260 37 H 4.430237 8.649426 11.312877 6.528136 7.124214 38 H 6.783414 10.735221 12.617242 7.930817 8.623174 39 H 7.116085 9.706823 9.733413 5.767499 7.351758 40 H 4.905943 7.327534 7.972467 3.603377 5.528639 41 H 6.566117 4.516081 2.597016 2.234531 3.670535 42 H 8.875224 4.510986 2.592019 5.978594 6.048014 43 H 7.343060 2.557705 4.511988 5.757628 5.425768 44 H 4.147220 2.310332 6.075954 3.361127 2.076669 45 H 3.447001 3.824441 6.738910 2.745768 2.037290 46 H 4.227839 4.648467 5.551539 2.575367 5.108348 47 H 3.523460 4.388808 6.639193 3.918424 5.933109 48 H 4.643057 3.487117 4.936354 3.313147 5.221179 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328313 6.299676 0.000000 9 N 8.949238 10.962181 7.600133 0.000000 10 C 1.321009 1.357891 5.594365 9.644305 0.000000 11 C 2.205730 1.317770 5.568772 11.109438 2.082092 12 C 2.418194 3.591938 3.338408 9.941519 3.454959 13 C 3.272239 4.321669 2.944630 9.934140 4.223029 14 C 4.572723 5.829156 2.471357 10.008593 5.664137 15 C 5.680243 6.807317 3.163584 10.317631 6.673966 16 C 4.636083 6.352278 1.302431 8.861718 5.892725 17 C 5.883951 7.934880 2.304463 7.741618 7.203130 18 C 5.085717 7.222099 1.375634 6.838530 6.376280 19 C 8.029292 10.110803 6.474546 1.142307 8.814316 20 C 5.438519 7.670002 2.454113 5.371800 6.630593 21 C 6.311820 8.576694 3.722680 4.812148 7.466592 22 C 7.026238 9.268141 4.866262 3.489653 8.056762 23 C 6.974479 9.138639 5.077253 2.571886 7.889984 24 C 6.187632 8.285986 4.238296 3.493613 7.094707 25 C 5.370441 7.512743 2.857770 4.816109 6.425111 26 C 4.015895 4.260295 4.406497 11.267362 4.595127 27 C 4.357092 4.244881 5.177673 11.435309 4.643440 28 C 5.440995 4.805717 6.533515 12.749707 5.489567 29 C 6.146202 5.339002 7.199754 13.836046 6.209486 30 C 5.909865 5.347056 6.670758 13.706506 6.172829 31 C 4.915234 4.833738 5.335834 12.486533 5.420281 32 H 2.098682 2.148339 6.199088 9.290159 1.081124 33 H 3.233189 2.146558 6.076071 12.071865 3.142764 34 H 3.103413 4.807706 1.935403 8.085650 4.177532 35 H 5.074617 6.119502 3.319211 10.910773 6.123033 36 H 6.743373 8.828272 3.347084 7.698238 8.052058 37 H 6.665514 8.909344 4.061629 5.619638 7.859977 38 H 7.842323 10.073617 5.828020 3.467892 8.844159 39 H 6.476589 8.428248 4.882263 3.475661 7.245019 40 H 5.005007 7.012964 2.507063 5.635552 6.025065 41 H 4.118102 4.243447 4.925944 10.627069 4.387937 42 H 7.088781 6.052764 8.276955 14.837031 7.027234 43 H 6.714945 6.067180 7.428422 14.617385 6.969663 44 H 3.253435 3.987899 4.074004 10.888910 4.125933 45 H 2.493456 4.192326 2.732617 9.131792 3.735570 46 H 5.545497 6.777839 2.968429 9.575899 6.505876 47 H 6.584106 7.818507 3.477146 10.520776 7.646990 48 H 6.031403 6.808006 4.165078 11.265727 6.877415 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304439 1.554897 0.000000 14 C 4.747904 2.550076 1.563654 0.000000 15 C 5.799669 3.915484 2.550964 1.532837 0.000000 16 C 5.398543 2.952484 2.506684 1.501469 2.481873 17 C 7.140304 4.729157 4.785263 3.914219 4.696072 18 C 6.566824 4.325380 4.233847 3.664259 4.351991 19 C 10.170396 8.882886 8.869506 8.897732 9.237876 20 C 7.241297 5.291118 5.235089 4.919468 5.471299 21 C 8.213443 6.310844 6.468234 6.131614 6.771513 22 C 9.070845 7.388506 7.531337 7.326587 7.879207 23 C 9.064206 7.594353 7.571013 7.521824 7.912166 24 C 8.188552 6.769459 6.548951 6.575016 6.837509 25 C 7.234478 5.578611 5.298855 5.214793 5.530013 26 C 3.193670 2.500479 1.520110 2.535428 3.005835 27 C 3.505118 3.549057 2.527364 3.634942 3.696356 28 C 4.156084 4.682148 3.803578 4.789650 4.712295 29 C 4.520907 5.038524 4.344054 5.137989 5.153557 30 C 4.277728 4.361761 3.843303 4.427336 4.681195 31 C 3.628500 3.091624 2.556924 3.118294 3.634327 32 H 3.125426 4.440460 5.149376 6.560967 7.512608 33 H 1.080964 2.858911 3.495269 4.821336 5.815008 34 H 4.215044 2.624925 1.921617 2.517558 3.105779 35 H 4.912247 2.757051 2.171605 1.093879 2.160376 36 H 8.063935 5.684462 5.844630 4.953089 5.701274 37 H 8.461051 6.448573 6.752694 6.297267 7.059273 38 H 9.903907 8.242454 8.490866 8.261739 8.867037 39 H 8.437696 7.242832 6.900252 7.053123 7.172256 40 H 6.697908 5.112198 4.591820 4.584315 4.738878 41 H 3.752582 3.784738 2.716783 3.877884 3.845736 42 H 5.346231 6.082841 5.428261 6.192945 6.127369 43 H 4.970932 5.045132 4.692790 5.099392 5.394456 44 H 2.759421 1.091476 2.191807 2.837806 4.246132 45 H 3.315829 1.091664 2.183761 2.738537 4.175306 46 H 5.931423 4.199261 2.760678 2.162458 1.092017 47 H 6.775615 4.719232 3.508390 2.175916 1.093366 48 H 5.770929 4.236009 2.811572 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227134 1.371375 0.000000 19 C 7.728630 6.613049 5.696244 0.000000 20 C 3.589447 2.535866 1.466880 4.229505 0.000000 21 C 4.716701 3.035250 2.501093 3.718272 1.402043 22 C 5.971205 4.412252 3.772033 2.451975 2.423571 23 C 6.315843 5.208319 4.266683 1.429582 2.799928 24 C 5.529510 4.940334 3.758726 2.453709 2.423170 25 C 4.145807 3.758165 2.480776 3.720572 1.401791 26 C 3.850969 6.218343 5.724597 10.231762 6.719649 27 C 4.874104 7.224636 6.535355 10.465376 7.335757 28 C 6.135490 8.524819 7.894813 11.801512 8.721295 29 C 6.577675 8.974847 8.533231 12.848400 9.512158 30 C 5.862141 8.191680 7.934900 12.667466 9.052186 31 C 4.509285 6.818809 6.572937 11.425897 7.716702 32 H 6.666104 7.781053 6.865230 8.554667 6.899654 33 H 5.689449 7.583802 7.137617 11.105283 7.960668 34 H 2.466995 4.186345 3.162168 7.043068 3.747605 35 H 2.120461 4.265963 4.329893 9.786556 5.693216 36 H 3.493615 1.080801 2.212830 6.609212 2.938529 37 H 4.822823 2.750379 2.726373 4.586665 2.160811 38 H 6.864096 5.083196 4.650527 2.668526 3.409673 39 H 6.173620 5.880459 4.631006 2.672027 3.408940 40 H 3.759069 4.020370 2.676332 4.598471 2.149766 41 H 4.895937 7.126686 6.261078 9.699837 6.873280 42 H 7.646486 10.046872 9.614012 13.865838 10.585831 43 H 6.503852 8.747546 8.633264 13.560431 9.826149 44 H 3.391146 5.110796 4.976080 9.815893 6.080044 45 H 2.538508 3.851687 3.471647 8.058048 4.408698 46 H 2.756599 4.809102 4.181338 8.532651 5.063908 47 H 2.706567 4.537259 4.425133 9.433085 5.599503 48 H 3.435123 5.729197 5.403274 10.202673 6.511365 21 22 23 24 25 21 C 0.000000 22 C 1.385676 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789149 2.426583 1.401383 0.000000 25 C 2.415663 2.790492 2.412788 1.386545 0.000000 26 C 7.977133 9.013431 8.974374 7.877691 6.674444 27 C 8.648738 9.548290 9.309257 8.102333 7.029004 28 C 10.035147 10.933642 10.671104 9.444585 8.397106 29 C 10.789692 11.789254 11.654592 10.482751 9.352240 30 C 10.266632 11.368512 11.397015 10.317553 9.095456 31 C 8.908544 10.036204 10.125455 9.095808 7.839772 32 H 7.636716 8.050762 7.777790 7.043870 6.575535 33 H 8.968452 9.909023 9.951021 9.049713 8.015584 34 H 5.061491 5.945898 5.793693 4.687117 3.507629 35 H 6.794949 8.062278 8.387357 7.527159 6.153417 36 H 2.941020 4.260702 5.276630 5.282388 4.283440 37 H 1.085929 2.136967 3.392443 3.874753 3.403110 38 H 2.151518 1.085299 2.155804 3.407491 3.875718 39 H 3.874435 3.407815 2.155226 1.085321 2.151479 40 H 3.396128 3.875221 3.398727 2.147563 1.084775 41 H 8.202763 8.986177 8.615206 7.357436 6.387459 42 H 11.868890 12.856321 12.693001 11.501908 10.394406 43 H 10.994127 12.148848 12.261114 11.227571 9.972123 44 H 7.022281 8.176158 8.500339 7.740220 6.513388 45 H 5.323039 6.427576 6.747939 6.051558 4.866365 46 H 6.429062 7.407163 7.270109 6.100070 4.873077 47 H 6.816225 7.962901 8.093281 7.105998 5.795472 48 H 7.825889 8.918758 8.901009 7.775008 6.498178 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571815 5.487251 6.306128 7.116063 7.182111 33 H 2.989436 3.377173 3.751259 3.807332 3.456375 34 H 3.193778 3.607893 4.995349 5.875798 5.633252 35 H 2.757306 4.045229 5.007560 5.056784 4.096095 36 H 7.272409 8.299905 9.595435 10.015297 9.187522 37 H 8.271259 9.084069 10.456179 11.095459 10.447695 38 H 9.987248 10.564961 11.950655 12.776971 12.312054 39 H 8.110879 8.150604 9.438914 10.570537 10.547257 40 H 5.866943 6.110156 7.457102 8.459647 8.291544 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711094 3.937643 4.861630 4.910536 3.989966 45 H 3.451619 4.469072 5.685095 6.099249 5.399200 46 H 3.329328 3.690764 4.799109 5.505100 5.269599 47 H 4.014936 4.757333 5.694843 6.019813 5.451249 48 H 2.667950 3.212426 3.980549 4.301655 3.905919 31 32 33 34 35 31 C 0.000000 32 H 6.463103 0.000000 33 H 3.022560 4.157389 0.000000 34 H 4.431265 4.800298 4.800436 0.000000 35 H 2.815086 7.094840 4.787315 3.515936 0.000000 36 H 7.816879 8.576542 8.518335 5.223503 5.213509 37 H 9.067292 8.098708 9.156759 5.587179 6.807430 38 H 10.965895 8.791783 10.750216 6.966296 8.935924 39 H 9.402517 7.104520 9.316044 4.983402 8.066855 40 H 7.092789 6.251234 7.429801 2.741782 5.604434 41 H 3.370408 5.086037 3.914635 3.164253 4.529045 42 H 3.392302 7.889254 4.569510 6.930112 6.067424 43 H 2.136292 7.998575 4.032720 6.554397 4.565061 44 H 2.767146 5.160410 2.733449 3.624346 2.602115 45 H 4.082677 4.580744 3.813219 2.537338 3.037187 46 H 4.264742 7.234199 6.100420 2.667763 3.062576 47 H 4.444899 8.479144 6.765176 3.926484 2.525894 48 H 3.092659 7.761397 5.618146 3.760899 2.483263 36 37 38 39 40 36 H 0.000000 37 H 2.330782 0.000000 38 H 4.731093 2.467692 0.000000 39 H 6.296312 4.959978 4.299968 0.000000 40 H 4.746836 4.296866 4.960467 2.483238 0.000000 41 H 8.201867 8.749886 10.023820 7.303740 5.427083 42 H 11.083739 12.180029 13.848139 11.548303 9.482588 43 H 9.694143 11.091036 13.061118 11.509839 9.209084 44 H 6.000026 7.019668 8.977054 8.267187 6.086322 45 H 4.752886 5.404254 7.238420 6.642788 4.578826 46 H 5.825048 6.874990 8.440346 6.319469 3.974317 47 H 5.436563 7.019790 8.906529 7.510639 5.108870 48 H 6.733870 8.116913 9.917168 8.031293 5.642363 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423705 5.905341 4.471893 0.000000 45 H 4.544733 7.154065 6.047143 1.775763 0.000000 46 H 3.528972 6.471845 6.104922 4.763981 4.384971 47 H 4.924654 6.946403 6.032936 4.946436 4.832062 48 H 3.565920 5.209316 4.607616 4.432749 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344388 0.0740769 0.0661359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9344200610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8800732652 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000535 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002373 0.000006876 -0.000028214 2 9 0.000002192 0.000000901 -0.000004336 3 9 0.000007257 -0.000000176 -0.000003849 4 8 0.000002376 0.000005315 -0.000012389 5 7 0.000004596 0.000002515 0.000001648 6 7 -0.000001251 0.000003316 -0.000004105 7 7 0.000005660 0.000004050 0.000001168 8 7 -0.000005746 0.000011412 0.000003784 9 7 0.035487752 -0.020803241 0.031762757 10 6 -0.000003286 0.000001204 -0.000000894 11 6 -0.000004199 -0.000003138 0.000004431 12 6 -0.000005636 -0.000003704 0.000002066 13 6 -0.000001915 -0.000009462 0.000001747 14 6 0.000001378 -0.000005462 0.000000150 15 6 -0.000000690 0.000004254 -0.000003537 16 6 -0.000023954 0.000007174 -0.000000535 17 6 0.000028194 -0.000008176 -0.000005566 18 6 -0.000042108 0.000008135 -0.000007073 19 6 -0.034531259 0.020246331 -0.030908244 20 6 0.000093152 -0.000048990 0.000083847 21 6 -0.000078752 0.000053283 -0.000152651 22 6 0.000461136 -0.000213848 -0.000206597 23 6 -0.001132889 0.000663605 -0.001017809 24 6 -0.000087411 -0.000008734 0.000546411 25 6 -0.000145150 0.000076414 -0.000052314 26 6 0.000003424 0.000001002 0.000002740 27 6 -0.000000373 0.000002118 -0.000000938 28 6 -0.000005967 0.000002330 0.000004204 29 6 0.000002196 -0.000000060 -0.000000460 30 6 -0.000000404 0.000000362 0.000000146 31 6 -0.000001885 -0.000000145 0.000001175 32 1 -0.000001026 0.000001204 0.000001170 33 1 -0.000000921 -0.000000042 0.000000736 34 1 -0.000005654 -0.000005603 0.000014423 35 1 0.000002329 0.000001213 0.000001010 36 1 0.000003223 -0.000001761 -0.000003901 37 1 -0.000013616 0.000006857 -0.000014433 38 1 -0.000011182 0.000002337 0.000018191 39 1 0.000014689 -0.000004108 -0.000013658 40 1 -0.000014678 0.000006859 -0.000006582 41 1 -0.000000048 0.000000539 0.000001777 42 1 0.000000874 0.000000618 -0.000000003 43 1 0.000000198 -0.000000173 -0.000000376 44 1 0.000000140 -0.000000259 -0.000000899 45 1 -0.000002273 -0.000001782 -0.000001639 46 1 0.000000959 -0.000000311 0.000000730 47 1 0.000001290 0.000000540 0.000000485 48 1 0.000001631 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487752 RMS 0.006045041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971536 RMS 0.003224571 Search for a local minimum. Step number 262 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08012 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10448 0.00000 0.00000 0.00000 0.00000 -3.10448 D5 1.19005 0.00000 0.00000 0.00000 0.00000 1.19005 D6 -0.92803 0.00000 0.00000 0.00000 0.00000 -0.92803 D7 -3.03152 -0.00000 0.00000 -0.00000 -0.00000 -3.03152 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58752 0.00000 0.00000 0.00000 0.00000 -1.58752 D15 2.55550 0.00000 0.00000 0.00000 0.00000 2.55550 D16 0.50324 0.00000 0.00000 0.00000 0.00000 0.50324 D17 1.42477 0.00000 0.00000 0.00000 0.00000 1.42477 D18 -0.71539 0.00000 0.00000 0.00000 0.00000 -0.71539 D19 -2.76766 -0.00000 0.00000 -0.00000 -0.00000 -2.76766 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13238 0.00000 0.00000 0.00000 0.00000 3.13238 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01142 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08683 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33717 0.00001 0.00000 0.00000 0.00000 2.33717 D64 -0.80214 0.00001 0.00000 0.00001 0.00001 -0.80213 D65 -1.81429 0.00000 0.00000 0.00000 0.00000 -1.81429 D66 1.32959 0.00000 0.00000 0.00000 0.00000 1.32960 D67 0.27460 0.00000 0.00000 0.00000 0.00000 0.27461 D68 -2.86470 0.00001 0.00000 0.00000 0.00000 -2.86469 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03169 D73 2.84765 -0.00000 0.00000 -0.00000 -0.00000 2.84764 D74 -0.29341 -0.00000 0.00000 -0.00000 -0.00000 -0.29341 D75 -0.30869 0.00000 0.00000 0.00000 0.00000 -0.30869 D76 2.83344 0.00000 0.00000 0.00000 0.00000 2.83344 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01358 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11084 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01949 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13728 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00983 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998536 7.961632 6.676225 2 9 0 -2.063494 10.764797 2.812478 3 9 0 2.428306 9.543307 0.019295 4 8 0 1.047006 8.399269 4.456104 5 7 0 1.088976 11.116205 5.117332 6 7 0 2.051782 10.814488 6.012284 7 7 0 2.795673 12.356180 4.528722 8 7 0 -0.522853 7.365304 6.468862 9 7 0 3.816934 4.332777 11.958995 10 6 0 3.048905 11.586135 5.618111 11 6 0 1.553697 12.025745 4.237463 12 6 0 -0.156165 10.396514 5.119000 13 6 0 -0.093875 9.162004 4.175703 14 6 0 -1.386319 8.299324 4.349986 15 6 0 -1.354553 7.073259 3.430560 16 6 0 -1.511967 7.858342 5.779725 17 6 0 -2.203562 7.295264 8.043908 18 6 0 -0.885624 7.047362 7.757150 19 6 0 3.019001 4.800726 11.244612 20 6 0 0.115712 6.480913 8.667257 21 6 0 -0.086916 6.464170 10.054406 22 6 0 0.859860 5.912283 10.902547 23 6 0 2.039377 5.370752 10.372174 24 6 0 2.257151 5.393297 8.988203 25 6 0 1.301811 5.944242 8.147669 26 6 0 0.035676 9.647537 2.741056 27 6 0 1.180347 9.352470 2.001390 28 6 0 1.317520 9.841348 0.709630 29 6 0 0.344478 10.630240 0.110858 30 6 0 -0.802631 10.932259 0.838805 31 6 0 -0.936582 10.440238 2.127810 32 1 0 3.994295 11.598176 6.142441 33 1 0 0.957808 12.408719 3.420928 34 1 0 0.910610 8.008212 5.338625 35 1 0 -2.250786 8.921351 4.100287 36 1 0 -2.741989 7.099521 8.960372 37 1 0 -0.983544 6.906637 10.478117 38 1 0 0.701912 5.904343 11.976271 39 1 0 3.173536 4.976519 8.582645 40 1 0 1.462426 5.959234 7.074953 41 1 0 1.963027 8.752375 2.448791 42 1 0 0.488974 10.996952 -0.899660 43 1 0 -1.595686 11.544198 0.421763 44 1 0 -0.966137 11.065666 4.823195 45 1 0 -0.324632 10.071687 6.147511 46 1 0 -0.461394 6.479597 3.636316 47 1 0 -2.238036 6.448296 3.586527 48 1 0 -1.328877 7.383145 2.382553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864214 0.000000 3 F 8.733099 5.428644 0.000000 4 O 4.635394 4.239392 4.785613 0.000000 5 N 5.393443 3.920958 5.500709 2.796556 0.000000 6 N 5.838263 5.213130 6.137881 3.043772 1.348691 7 N 7.582656 5.393468 5.327490 4.326691 2.190163 8 N 2.554919 5.224870 7.419565 2.754040 4.300452 9 N 9.355580 12.633648 13.100929 8.972303 10.013241 10 C 7.129387 5.889210 5.992081 3.938778 2.076761 11 C 6.571712 4.087131 4.971959 3.668224 1.348109 12 C 4.053724 3.015556 5.780522 2.424054 1.438170 13 C 4.016286 2.882139 4.876732 1.400714 2.470770 14 C 2.850380 2.983463 5.903706 2.437688 3.827627 15 C 3.745161 3.809471 5.661085 2.928742 5.016118 16 C 1.739042 4.190014 7.179653 2.931369 4.221060 17 C 1.716562 6.278944 9.534270 4.965617 5.831401 18 C 2.543361 6.297340 8.779879 4.057046 5.236714 19 C 8.189765 11.510985 12.200358 7.932346 9.008542 20 C 3.981868 7.574895 9.461162 4.720297 5.919049 21 C 4.704469 8.651460 10.794020 6.030868 6.884682 22 C 6.078556 9.876341 11.579703 6.912072 7.784729 23 C 6.764116 10.152747 11.168867 6.719866 7.843906 24 C 6.289979 9.255300 9.883987 5.571377 7.007136 25 C 4.972725 7.938973 8.960621 4.440690 5.998119 26 C 5.247311 2.379052 3.625400 2.349969 2.985484 27 C 6.422738 3.629743 2.350005 2.636663 3.581649 28 C 7.600127 4.087296 1.341356 4.023536 4.594054 29 C 7.835895 3.621490 2.352051 4.934769 5.084803 30 C 6.908118 2.348022 3.611057 4.787698 4.681646 31 C 5.575232 1.357955 4.070969 3.677109 3.673834 32 H 7.899940 6.962757 6.645880 4.665109 3.118336 33 H 6.784261 3.492987 4.684448 4.141888 2.136723 34 H 4.131921 4.777601 5.740660 0.974870 3.120962 35 H 2.848797 2.256507 6.239810 3.357769 4.123806 36 H 2.454868 7.189659 10.613524 6.027790 6.751222 37 H 4.430304 8.649492 11.312812 6.528072 7.124171 38 H 6.783528 10.735297 12.617123 7.930741 8.623130 39 H 7.116165 9.706981 9.733544 5.767641 7.351838 40 H 4.905992 7.327635 7.972504 3.603431 5.528661 41 H 6.566093 4.516081 2.597019 2.234521 3.670527 42 H 8.875242 4.510982 2.592020 5.978593 6.048010 43 H 7.343096 2.557700 4.511990 5.757631 5.425768 44 H 4.147215 2.310346 6.075959 3.361127 2.076670 45 H 3.446975 3.824459 6.738908 2.745766 2.037295 46 H 4.227832 4.648481 5.551534 2.575358 5.108346 47 H 3.523462 4.388827 6.639201 3.918414 5.933106 48 H 4.643062 3.487128 4.936367 3.313148 5.221184 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328288 6.299651 0.000000 9 N 8.971716 10.983028 7.627026 0.000000 10 C 1.321009 1.357890 5.594341 9.664774 0.000000 11 C 2.205725 1.317773 5.568744 11.132208 2.082089 12 C 2.418199 3.591944 3.338386 9.966943 3.454965 13 C 3.272244 4.321675 2.944610 9.959693 4.223035 14 C 4.572726 5.829158 2.471356 10.035156 5.664140 15 C 5.680247 6.807319 3.163588 10.343535 6.673969 16 C 4.636075 6.352269 1.302437 8.888766 5.892717 17 C 5.883909 7.934844 2.304443 7.768565 7.203088 18 C 5.085681 7.222067 1.375637 6.865749 6.376242 19 C 8.029825 10.111278 6.475306 1.168766 8.814770 20 C 5.438485 7.669969 2.454150 5.398988 6.630551 21 C 6.311738 8.576612 3.722662 4.838423 7.466499 22 C 7.026163 9.268054 4.866285 3.514997 8.056660 23 C 6.974457 9.138606 5.077314 2.599057 7.889946 24 C 6.187696 8.286056 4.238434 3.518981 7.094762 25 C 5.370439 7.512746 2.857833 4.842403 6.425103 26 C 4.015892 4.260291 4.406481 11.292253 4.595123 27 C 4.357082 4.244875 5.177646 11.458743 4.643430 28 C 5.440981 4.805703 6.533492 12.772612 5.489550 29 C 6.146191 5.338984 7.199742 13.859810 6.209468 30 C 5.909859 5.347040 6.670756 13.731429 6.172816 31 C 4.915233 4.833729 5.335833 12.511961 5.420275 32 H 2.098682 2.148337 6.199063 9.308586 1.081124 33 H 3.233184 2.146560 6.076043 12.095207 3.142761 34 H 3.103429 4.807726 1.935351 8.110785 4.177553 35 H 5.074622 6.119506 3.319214 10.937619 6.123038 36 H 6.743325 8.828232 3.347062 7.724382 8.052010 37 H 6.665446 8.909282 4.061618 5.644673 7.859898 38 H 7.842246 10.073531 5.828037 3.489051 8.844057 39 H 6.476648 8.428314 4.882383 3.496870 7.245069 40 H 5.005007 7.012971 2.507132 5.660648 6.025057 41 H 4.118090 4.243445 4.925905 10.649591 4.387928 42 H 7.088768 6.052743 8.276942 14.860402 7.027213 43 H 6.714940 6.067162 7.428427 14.642703 6.969650 44 H 3.253438 3.987901 4.073991 10.914632 4.125935 45 H 2.493468 4.192337 2.732594 9.157565 3.735581 46 H 5.545499 6.777840 2.968429 9.601037 6.505878 47 H 6.584107 7.818507 3.477155 10.546862 7.646991 48 H 6.031411 6.808012 4.165082 11.291251 6.877422 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304440 1.554897 0.000000 14 C 4.747901 2.550072 1.563650 0.000000 15 C 5.799666 3.915480 2.550960 1.532836 0.000000 16 C 5.398529 2.952470 2.506673 1.501469 2.481876 17 C 7.140271 4.729131 4.785238 3.914215 4.696070 18 C 6.566794 4.325364 4.233833 3.664270 4.352005 19 C 10.170947 8.883561 8.870187 8.898478 9.238603 20 C 7.241273 5.291123 5.235096 4.919507 5.471338 21 C 8.213376 6.310813 6.468192 6.131610 6.771501 22 C 9.070787 7.388508 7.531316 7.326619 7.879218 23 C 9.064188 7.594375 7.571038 7.521881 7.912225 24 C 8.188636 6.769565 6.549095 6.575176 6.837695 25 C 7.234489 5.578643 5.298910 5.214869 5.530105 26 C 3.193664 2.500477 1.520111 2.535430 3.005837 27 C 3.505112 3.549053 2.527361 3.634940 3.696355 28 C 4.156076 4.682146 3.803578 4.789653 4.712298 29 C 4.520897 5.038527 4.344057 5.137999 5.153566 30 C 4.277717 4.361767 3.843309 4.427350 4.681206 31 C 3.628491 3.091630 2.556931 3.118307 3.634336 32 H 3.125424 4.440466 5.149382 6.560970 7.512612 33 H 1.080964 2.858907 3.495266 4.821328 5.815001 34 H 4.215055 2.624924 1.921617 2.517546 3.105770 35 H 4.912247 2.757049 2.171604 1.093878 2.160373 36 H 8.063899 5.684434 5.844604 4.953083 5.701270 37 H 8.461006 6.448561 6.752675 6.297285 7.059283 38 H 9.903851 8.242456 8.490848 8.261772 8.867051 39 H 8.437777 7.242934 6.900391 7.053277 7.172439 40 H 6.697928 5.112244 4.591891 4.584410 4.738989 41 H 3.752579 3.784730 2.716775 3.877876 3.845730 42 H 5.346221 6.082844 5.428265 6.192956 6.127378 43 H 4.970921 5.045139 4.692797 5.099409 5.394469 44 H 2.759419 1.091476 2.191807 2.837804 4.246129 45 H 3.315832 1.091663 2.183758 2.738530 4.175300 46 H 5.931419 4.199257 2.760673 2.162457 1.092018 47 H 6.775610 4.719225 3.508385 2.175913 1.093365 48 H 5.770932 4.236010 2.811575 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227152 1.371367 0.000000 19 C 7.729404 6.613803 5.697004 0.000000 20 C 3.589497 2.535895 1.466912 4.230234 0.000000 21 C 4.716713 3.035294 2.501085 3.718919 1.401970 22 C 5.971265 4.412370 3.772086 2.452439 2.423555 23 C 6.315912 5.208369 4.266732 1.430294 2.799945 24 C 5.529650 4.940358 3.758784 2.454167 2.423155 25 C 4.145876 3.758147 2.480776 3.721213 1.401720 26 C 3.850965 6.218329 5.724588 10.232413 6.719656 27 C 4.874094 7.224607 6.535329 10.465953 7.335739 28 C 6.135485 8.524799 7.894792 11.802066 8.721278 29 C 6.577679 8.974846 8.533227 12.848999 9.512161 30 C 5.862151 8.191694 7.934911 12.668125 9.052209 31 C 4.509295 6.818820 6.572950 11.426583 7.716731 32 H 6.666097 7.781006 6.865188 8.555038 6.899600 33 H 5.689433 7.583774 7.137592 11.105859 7.960652 34 H 2.466964 4.186278 3.162113 7.043719 3.747573 35 H 2.120461 4.265974 4.329914 9.787318 5.693265 36 H 3.493605 1.080798 2.212816 6.609933 2.938545 37 H 4.822848 2.750428 2.726363 4.587237 2.160745 38 H 6.864150 5.083299 4.650564 2.668745 3.409639 39 H 6.173751 5.880476 4.631048 2.672238 3.408907 40 H 3.759154 4.020362 2.676332 4.599035 2.149702 41 H 4.895917 7.126638 6.261035 9.700365 6.873240 42 H 7.646491 10.046873 9.614008 13.866420 10.585832 43 H 6.503868 8.747573 8.633286 13.561114 9.826185 44 H 3.391137 5.110787 4.976078 9.816588 6.080063 45 H 2.538490 3.851653 3.471627 8.058744 4.408705 46 H 2.756600 4.809088 4.181340 8.533343 5.063934 47 H 2.706570 4.537266 4.425155 9.433832 5.599554 48 H 3.435129 5.729200 5.403288 10.203383 6.511402 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788944 2.426207 1.401182 0.000000 25 C 2.415478 2.790285 2.412741 1.386619 0.000000 26 C 7.977088 9.013398 8.974390 7.877840 6.674500 27 C 8.648658 9.548203 9.309245 8.102476 7.029047 28 C 10.035069 10.933552 10.671086 9.444726 8.397149 29 C 10.789642 11.789202 11.654592 10.482898 9.352293 30 C 10.266614 11.368506 11.397039 10.317706 9.095520 31 C 8.908533 10.036213 10.125490 9.095962 7.839839 32 H 7.636607 8.050632 7.777735 7.043902 6.575513 33 H 8.968397 9.908981 9.951010 9.049807 8.015602 34 H 5.061395 5.945816 5.793698 4.687258 3.507669 35 H 6.794969 8.062341 8.387421 7.527310 6.153489 36 H 2.941087 4.260856 5.276674 5.282364 4.283395 37 H 1.085933 2.137058 3.392377 3.874551 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875522 39 H 3.874240 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875018 3.398654 2.147650 1.084777 41 H 8.202653 8.986049 8.615173 7.357569 6.387490 42 H 11.868838 12.856263 12.692995 11.502054 10.394457 43 H 10.994129 12.148868 12.261150 11.227726 9.972192 44 H 7.022276 8.176194 8.500373 7.740327 6.513424 45 H 5.323018 6.427599 6.747971 6.051651 4.866390 46 H 6.429024 7.407136 7.270157 6.100265 4.873172 47 H 6.816232 7.962940 8.093354 7.106183 5.795568 48 H 7.825874 8.918761 8.901062 7.775198 6.498271 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571811 5.487240 6.306108 7.116042 7.182096 33 H 2.989428 3.377169 3.751256 3.807324 3.456362 34 H 3.193784 3.607896 4.995353 5.875804 5.633260 35 H 2.757312 4.045233 5.007571 5.056802 4.096117 36 H 7.272393 8.299875 9.595414 10.015296 9.187537 37 H 8.271243 9.084020 10.456136 11.095446 10.447713 38 H 9.987221 10.564882 11.950573 12.776928 12.312057 39 H 8.111025 8.150746 9.439053 10.570681 10.547407 40 H 5.867014 6.110209 7.457154 8.459712 8.291622 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711093 3.937641 4.861632 4.910543 3.989975 45 H 3.451617 4.469066 5.685092 6.099251 5.399206 46 H 3.329326 3.690758 4.799104 5.505100 5.269602 47 H 4.014939 4.757334 5.694851 6.019827 5.451265 48 H 2.667958 3.212434 3.980560 4.301668 3.905932 31 32 33 34 35 31 C 0.000000 32 H 6.463097 0.000000 33 H 3.022545 4.157387 0.000000 34 H 4.431274 4.800320 4.800442 0.000000 35 H 2.815105 7.094845 4.787310 3.515925 0.000000 36 H 7.816891 8.576488 8.518305 5.223433 5.213518 37 H 9.067313 8.098611 9.156729 5.587099 6.807473 38 H 10.965910 8.791649 10.750177 6.966217 8.935989 39 H 9.402669 7.104547 9.316135 4.983540 8.067001 40 H 7.092873 6.251208 7.429832 2.741833 5.604527 41 H 3.370407 5.086028 3.914635 3.164253 4.529042 42 H 3.392303 7.889229 4.569504 6.930118 6.067444 43 H 2.136292 7.998559 4.032705 6.554406 4.565087 44 H 2.767152 5.160412 2.733442 3.624344 2.602116 45 H 4.082683 4.580755 3.813217 2.537331 3.037181 46 H 4.264747 7.234203 6.100411 2.667755 3.062574 47 H 4.444912 8.479146 6.765167 3.926469 2.525889 48 H 3.092670 7.761405 5.618144 3.760900 2.483264 36 37 38 39 40 36 H 0.000000 37 H 2.330855 0.000000 38 H 4.731232 2.467756 0.000000 39 H 6.296288 4.959787 4.299591 0.000000 40 H 4.746805 4.296727 4.960274 2.483297 0.000000 41 H 8.201816 8.749806 10.023701 7.303874 5.427118 42 H 11.083741 12.180017 13.848091 11.548445 9.482651 43 H 9.694174 11.091075 13.061148 11.509990 9.209170 44 H 6.000016 7.019685 8.977090 8.267289 6.086377 45 H 4.752849 5.404245 7.238439 6.642876 4.578864 46 H 5.825031 6.874973 8.440324 6.319662 3.974429 47 H 5.436568 7.019818 8.906570 7.510821 5.108984 48 H 6.733871 8.116925 9.917177 8.031483 5.642474 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423699 5.905348 4.471904 0.000000 45 H 4.544722 7.154068 6.047152 1.775763 0.000000 46 H 3.528960 6.471845 6.104929 4.763978 4.384965 47 H 4.924648 6.946419 6.032957 4.946432 4.832051 48 H 3.565924 5.209329 4.607629 4.432750 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342922 0.0740229 0.0660831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0481267359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9937608879 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001139 -0.000008890 0.000004901 2 9 -0.000000668 -0.000000987 0.000000627 3 9 -0.000000611 0.000001491 0.000001879 4 8 -0.000002201 -0.000005008 0.000001812 5 7 -0.000002469 0.000000019 0.000000639 6 7 -0.000000101 -0.000001469 0.000000793 7 7 -0.000002859 -0.000000038 0.000000862 8 7 0.000002087 -0.000001378 -0.000000598 9 7 -0.009858193 0.005780440 -0.008823667 10 6 -0.000000410 0.000000730 0.000001434 11 6 -0.000000459 0.000002456 0.000000224 12 6 0.000000630 0.000000175 0.000000214 13 6 0.000002699 -0.000000074 -0.000000605 14 6 -0.000000191 -0.000001897 -0.000002436 15 6 -0.000002546 -0.000001384 -0.000000379 16 6 0.000007911 -0.000001296 -0.000000014 17 6 -0.000007183 0.000004135 0.000001547 18 6 0.000011249 -0.000004804 0.000000824 19 6 0.009591723 -0.005624305 0.008587529 20 6 -0.000025820 0.000014222 -0.000023414 21 6 0.000019557 -0.000018979 0.000041617 22 6 -0.000128728 0.000059497 0.000057344 23 6 0.000314375 -0.000184309 0.000283022 24 6 0.000024368 0.000002739 -0.000151470 25 6 0.000042359 -0.000017102 0.000014988 26 6 0.000000186 0.000000499 -0.000000484 27 6 0.000000932 0.000000154 0.000000648 28 6 0.000002728 0.000000309 -0.000000678 29 6 0.000000287 0.000000539 0.000000333 30 6 0.000000652 -0.000000108 -0.000000177 31 6 0.000000741 -0.000000356 -0.000000644 32 1 -0.000001260 0.000001175 0.000001254 33 1 -0.000000762 0.000000603 0.000000505 34 1 0.000003415 0.000005134 -0.000002174 35 1 0.000001791 0.000002639 0.000001155 36 1 -0.000001424 -0.000000374 0.000000080 37 1 0.000002495 -0.000003668 0.000003485 38 1 0.000001930 -0.000001308 -0.000005215 39 1 -0.000003593 0.000002134 0.000004367 40 1 0.000004455 -0.000002147 0.000001947 41 1 0.000000974 0.000000927 0.000000110 42 1 0.000000865 0.000000561 0.000000313 43 1 0.000000380 -0.000000227 -0.000000226 44 1 -0.000000577 -0.000000649 -0.000001312 45 1 -0.000001081 0.000001210 0.000000583 46 1 0.000001115 -0.000000172 -0.000000486 47 1 0.000001017 -0.000000907 -0.000001431 48 1 0.000001354 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858193 RMS 0.001679329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437833 RMS 0.000895795 Search for a local minimum. Step number 263 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313806 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15492 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11205 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08012 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10448 -0.00000 0.00000 -0.00000 -0.00000 -3.10448 D5 1.19005 -0.00000 0.00000 -0.00001 -0.00001 1.19004 D6 -0.92803 -0.00000 0.00000 -0.00001 -0.00001 -0.92804 D7 -3.03152 -0.00000 0.00000 -0.00001 -0.00001 -3.03153 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58752 0.00000 0.00000 0.00000 0.00000 -1.58752 D15 2.55550 0.00000 0.00000 0.00000 0.00000 2.55551 D16 0.50324 0.00000 0.00000 0.00000 0.00000 0.50324 D17 1.42477 0.00000 0.00000 0.00000 0.00000 1.42477 D18 -0.71539 0.00000 0.00000 0.00000 0.00000 -0.71539 D19 -2.76766 0.00000 0.00000 0.00000 0.00000 -2.76765 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13238 0.00000 0.00000 0.00000 0.00000 3.13238 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11877 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02289 -0.00000 0.00000 -0.00000 -0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04592 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 0.00000 0.00000 0.00000 0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33717 0.00000 0.00000 0.00001 0.00001 2.33718 D64 -0.80213 0.00000 0.00000 0.00001 0.00001 -0.80212 D65 -1.81429 0.00000 0.00000 0.00002 0.00002 -1.81427 D66 1.32960 0.00000 0.00000 0.00001 0.00001 1.32961 D67 0.27461 0.00000 0.00000 0.00001 0.00001 0.27462 D68 -2.86469 0.00000 0.00000 0.00001 0.00001 -2.86469 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03169 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84764 0.00001 0.00000 0.00002 0.00002 2.84766 D74 -0.29341 0.00001 0.00000 0.00002 0.00002 -0.29339 D75 -0.30869 0.00000 0.00000 0.00002 0.00002 -0.30867 D76 2.83344 0.00000 0.00000 0.00002 0.00002 2.83346 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11084 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01949 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13728 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00983 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033041 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997990 7.961159 6.676835 2 9 0 -2.063418 10.764411 2.813078 3 9 0 2.428200 9.543246 0.019466 4 8 0 1.047384 8.399089 4.456399 5 7 0 1.089233 11.116018 5.117641 6 7 0 2.052133 10.814347 6.012510 7 7 0 2.795804 12.356099 4.528899 8 7 0 -0.522275 7.365003 6.469296 9 7 0 3.799449 4.343597 11.942488 10 6 0 3.049176 11.586058 5.618260 11 6 0 1.553825 12.025595 4.237740 12 6 0 -0.155859 10.396252 5.119411 13 6 0 -0.093574 9.161750 4.176101 14 6 0 -1.385952 8.298987 4.350489 15 6 0 -1.354187 7.072930 3.431052 16 6 0 -1.511462 7.857979 5.780234 17 6 0 -2.202899 7.294837 8.044456 18 6 0 -0.884957 7.047028 7.757599 19 6 0 3.019515 4.800914 11.244327 20 6 0 0.116451 6.480648 8.667618 21 6 0 -0.086158 6.463883 10.054843 22 6 0 0.860602 5.912100 10.902945 23 6 0 2.040288 5.370602 10.372390 24 6 0 2.258038 5.393185 8.988212 25 6 0 1.302604 5.944068 8.147866 26 6 0 0.035820 9.647297 2.741446 27 6 0 1.180443 9.352310 2.001673 28 6 0 1.317462 9.841207 0.709904 29 6 0 0.344310 10.630038 0.111228 30 6 0 -0.802751 10.931974 0.839283 31 6 0 -0.936548 10.439936 2.128298 32 1 0 3.994610 11.598151 6.142509 33 1 0 0.957844 12.408543 3.421259 34 1 0 0.911100 8.008026 5.338924 35 1 0 -2.250477 8.920966 4.100868 36 1 0 -2.741257 7.099049 8.960953 37 1 0 -0.982805 6.906278 10.478579 38 1 0 0.702702 5.904130 11.976667 39 1 0 3.174418 4.976494 8.582578 40 1 0 1.463117 5.959115 7.075138 41 1 0 1.963206 8.752265 2.448996 42 1 0 0.488687 10.996766 -0.899301 43 1 0 -1.595886 11.543863 0.422320 44 1 0 -0.965900 11.065354 4.823680 45 1 0 -0.324216 10.071411 6.147936 46 1 0 -0.460976 6.479319 3.636730 47 1 0 -2.237620 6.447910 3.587085 48 1 0 -1.328616 7.382828 2.383048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864182 0.000000 3 F 8.733104 5.428642 0.000000 4 O 4.635425 4.239380 4.785616 0.000000 5 N 5.393479 3.920950 5.500713 2.796551 0.000000 6 N 5.838300 5.213120 6.137891 3.043760 1.348693 7 N 7.582689 5.393473 5.327501 4.326680 2.190160 8 N 2.554924 5.224847 7.419593 2.754073 4.300470 9 N 9.328399 12.607387 13.079570 8.947760 9.989470 10 C 7.129424 5.889208 5.992094 3.938764 2.076760 11 C 6.571746 4.087137 4.971964 3.668221 1.348110 12 C 4.053758 3.015542 5.780521 2.424054 1.438166 13 C 4.016307 2.882124 4.876731 1.400716 2.470767 14 C 2.850383 2.983439 5.903702 2.437696 3.827627 15 C 3.745149 3.809453 5.661081 2.928750 5.016119 16 C 1.739053 4.189989 7.179660 2.931387 4.221074 17 C 1.716548 6.278910 9.534301 4.965669 5.831450 18 C 2.543343 6.297301 8.779910 4.057084 5.236744 19 C 8.188986 11.510233 12.199872 7.931717 9.007930 20 C 3.981817 7.574832 9.461195 4.720319 5.919062 21 C 4.704416 8.651431 10.794131 6.030963 6.884756 22 C 6.078435 9.876273 11.579841 6.912160 7.784779 23 C 6.764048 10.152673 11.168907 6.719862 7.843896 24 C 6.289895 9.255125 9.883844 5.571218 7.007014 25 C 4.972695 7.938877 8.960577 4.440630 5.998071 26 C 5.247319 2.379050 3.625395 2.349968 2.985486 27 C 6.422752 3.629744 2.350001 2.636667 3.581653 28 C 7.600130 4.087297 1.341352 4.023540 4.594059 29 C 7.835884 3.621492 2.352049 4.934770 5.084807 30 C 6.908099 2.348026 3.611055 4.787696 4.681647 31 C 5.575219 1.357956 4.070965 3.677104 3.673833 32 H 7.899979 6.962754 6.645896 4.665094 3.118336 33 H 6.784292 3.493004 4.684450 4.141890 2.136725 34 H 4.131971 4.777585 5.740656 0.974862 3.120948 35 H 2.848792 2.256476 6.239799 3.357774 4.123802 36 H 2.454860 7.189625 10.613557 6.027845 6.751277 37 H 4.430237 8.649440 11.312895 6.528155 7.124248 38 H 6.783413 10.735227 12.617256 7.930829 8.623191 39 H 7.116087 9.706804 9.733394 5.767476 7.351703 40 H 4.905945 7.327515 7.972446 3.603346 5.528583 41 H 6.566120 4.516081 2.597016 2.234531 3.670534 42 H 8.875228 4.510986 2.592019 5.978594 6.048014 43 H 7.343066 2.557705 4.511988 5.757627 5.425768 44 H 4.147240 2.310332 6.075953 3.361127 2.076668 45 H 3.447022 3.824441 6.738910 2.745769 2.037290 46 H 4.227828 4.648466 5.551539 2.575369 5.108349 47 H 3.523442 4.388805 6.639193 3.918425 5.933109 48 H 4.643047 3.487114 4.936355 3.313147 5.221178 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328303 6.299668 0.000000 9 N 8.949210 10.962153 7.600133 0.000000 10 C 1.321009 1.357891 5.594357 9.644274 0.000000 11 C 2.205730 1.317770 5.568766 11.109414 2.082092 12 C 2.418194 3.591938 3.338401 9.941503 3.454959 13 C 3.272236 4.321670 2.944627 9.934133 4.223028 14 C 4.572721 5.829156 2.471358 10.008594 5.664136 15 C 5.680242 6.807317 3.163591 10.317644 6.673965 16 C 4.636084 6.352280 1.302431 8.861718 5.892727 17 C 5.883966 7.934894 2.304463 7.741619 7.203145 18 C 5.085718 7.222100 1.375635 6.838530 6.376281 19 C 8.029266 10.110778 6.474546 1.142307 8.814289 20 C 5.438511 7.669996 2.454113 5.371801 6.630585 21 C 6.311837 8.576711 3.722682 4.812148 7.466610 22 C 7.026246 9.268149 4.866263 3.489653 8.056771 23 C 6.974457 9.138619 5.077253 2.571886 7.889962 24 C 6.187584 8.285942 4.238295 3.493613 7.094657 25 C 5.370397 7.512703 2.857767 4.816109 6.425066 26 C 4.015892 4.260294 4.406496 11.267357 4.595124 27 C 4.357087 4.244880 5.177672 11.435305 4.643436 28 C 5.440990 4.805715 6.533515 12.749703 5.489563 29 C 6.146199 5.339000 7.199754 13.836042 6.209482 30 C 5.909862 5.347054 6.670757 13.706500 6.172826 31 C 4.915232 4.833737 5.335832 12.486527 5.420279 32 H 2.098682 2.148339 6.199079 9.290124 1.081124 33 H 3.233189 2.146558 6.076066 12.071844 3.142764 34 H 3.103403 4.807701 1.935402 8.085645 4.177524 35 H 5.074615 6.119501 3.319210 10.910771 6.123032 36 H 6.743393 8.828290 3.347084 7.698240 8.052078 37 H 6.665555 8.909384 4.061633 5.619637 7.860020 38 H 7.842344 10.073640 5.828022 3.467892 8.844183 39 H 6.476519 8.428181 4.882261 3.475661 7.244943 40 H 5.004937 7.012901 2.507059 5.635552 6.024995 41 H 4.118097 4.243446 4.925944 10.627066 4.387932 42 H 7.088778 6.052762 8.276954 14.837027 7.027230 43 H 6.714943 6.067179 7.428421 14.617379 6.969661 44 H 3.253436 3.987898 4.073997 10.888894 4.125933 45 H 2.493458 4.192327 2.732607 9.131774 3.735571 46 H 5.545495 6.777840 2.968438 9.575916 6.505875 47 H 6.584105 7.818507 3.477155 10.520794 7.646989 48 H 6.031400 6.808005 4.165084 11.265739 6.877412 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304440 1.554897 0.000000 14 C 4.747905 2.550076 1.563654 0.000000 15 C 5.799670 3.915484 2.550964 1.532837 0.000000 16 C 5.398545 2.952486 2.506685 1.501470 2.481872 17 C 7.140317 4.729168 4.785268 3.914219 4.696067 18 C 6.566825 4.325381 4.233848 3.664260 4.351994 19 C 10.170375 8.882871 8.869500 8.897733 9.237888 20 C 7.241291 5.291113 5.235087 4.919469 5.471306 21 C 8.213457 6.310854 6.468242 6.131617 6.771517 22 C 9.070851 7.388510 7.531342 7.326590 7.879213 23 C 9.064189 7.594340 7.571008 7.521825 7.912177 24 C 8.188514 6.769431 6.548937 6.575015 6.837524 25 C 7.234444 5.578584 5.298840 5.214792 5.530027 26 C 3.193671 2.500479 1.520110 2.535428 3.005835 27 C 3.505119 3.549057 2.527364 3.634942 3.696356 28 C 4.156085 4.682147 3.803578 4.789650 4.712294 29 C 4.520907 5.038524 4.344054 5.137989 5.153557 30 C 4.277728 4.361761 3.843303 4.427336 4.681194 31 C 3.628500 3.091624 2.556924 3.118294 3.634325 32 H 3.125426 4.440460 5.149374 6.560965 7.512606 33 H 1.080964 2.858911 3.495272 4.821337 5.815011 34 H 4.215040 2.624921 1.921616 2.517560 3.105786 35 H 4.912246 2.757049 2.171605 1.093879 2.160376 36 H 8.063952 5.684476 5.844636 4.953088 5.701267 37 H 8.461086 6.448600 6.752712 6.297273 7.059272 38 H 9.903925 8.242466 8.490876 8.261743 8.867040 39 H 8.437640 7.242793 6.900230 7.053121 7.172274 40 H 6.697853 5.112155 4.591794 4.584311 4.738897 41 H 3.752584 3.784738 2.716783 3.877885 3.845737 42 H 5.346232 6.082841 5.428261 6.192946 6.127368 43 H 4.970932 5.045131 4.692790 5.099392 5.394454 44 H 2.759420 1.091476 2.191807 2.837805 4.246131 45 H 3.315829 1.091664 2.183761 2.738537 4.175307 46 H 5.931426 4.199262 2.760678 2.162458 1.092017 47 H 6.775616 4.719232 3.508390 2.175916 1.093366 48 H 5.770930 4.236008 2.811572 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227134 1.371375 0.000000 19 C 7.728630 6.613051 5.696244 0.000000 20 C 3.589447 2.535867 1.466880 4.229506 0.000000 21 C 4.716702 3.035249 2.501093 3.718272 1.402043 22 C 5.971207 4.412252 3.772034 2.451975 2.423571 23 C 6.315843 5.208320 4.266684 1.429582 2.799928 24 C 5.529509 4.940336 3.758726 2.453709 2.423170 25 C 4.145806 3.758167 2.480776 3.720572 1.401791 26 C 3.850970 6.218348 5.724598 10.231757 6.719649 27 C 4.874104 7.224640 6.535356 10.465373 7.335757 28 C 6.135491 8.524822 7.894814 11.801509 8.721295 29 C 6.577676 8.974850 8.533232 12.848396 9.512158 30 C 5.862142 8.191684 7.934901 12.667460 9.052185 31 C 4.509286 6.818813 6.572938 11.425891 7.716700 32 H 6.666105 7.781069 6.865232 8.554635 6.899646 33 H 5.689452 7.583814 7.137619 11.105264 7.960663 34 H 2.466997 4.186350 3.162171 7.043065 3.747605 35 H 2.120460 4.265963 4.329893 9.786554 5.693215 36 H 3.493615 1.080801 2.212830 6.609214 2.938530 37 H 4.822827 2.750375 2.726374 4.586665 2.160811 38 H 6.864097 5.083195 4.650528 2.668526 3.409673 39 H 6.173618 5.880462 4.631007 2.672027 3.408940 40 H 3.759067 4.020374 2.676333 4.598471 2.149766 41 H 4.895938 7.126689 6.261080 9.699835 6.873281 42 H 7.646487 10.046875 9.614013 13.865835 10.585831 43 H 6.503853 8.747550 8.633265 13.560425 9.826147 44 H 3.391148 5.110809 4.976081 9.815877 6.080038 45 H 2.538511 3.851701 3.471647 8.058031 4.408691 46 H 2.756598 4.809097 4.181341 8.532666 5.063917 47 H 2.706566 4.537251 4.425136 9.433102 5.599512 48 H 3.435123 5.729193 5.403276 10.202685 6.511372 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789149 2.426583 1.401383 0.000000 25 C 2.415663 2.790492 2.412788 1.386545 0.000000 26 C 7.977141 9.013436 8.974370 7.877678 6.674431 27 C 8.648747 9.548297 9.309255 8.102321 7.028992 28 C 10.035156 10.933650 10.671102 9.444573 8.397095 29 C 10.789700 11.789260 11.654589 10.482739 9.352229 30 C 10.266639 11.368517 11.397011 10.317541 9.095445 31 C 8.908551 10.036208 10.125451 9.095795 7.839760 32 H 7.636736 8.050772 7.777765 7.043814 6.575485 33 H 8.968465 9.909029 9.951006 9.049681 8.015554 34 H 5.061501 5.945905 5.793690 4.687103 3.507613 35 H 6.794951 8.062279 8.387356 7.527156 6.153414 36 H 2.941017 4.260700 5.276633 5.282392 4.283445 37 H 1.085928 2.136967 3.392442 3.874752 3.403110 38 H 2.151518 1.085299 2.155804 3.407491 3.875718 39 H 3.874435 3.407815 2.155226 1.085321 2.151479 40 H 3.396128 3.875221 3.398727 2.147563 1.084775 41 H 8.202773 8.986185 8.615205 7.357424 6.387447 42 H 11.868898 12.856328 12.692998 11.501897 10.394395 43 H 10.994134 12.148851 12.261109 11.227559 9.972112 44 H 7.022290 8.176161 8.500326 7.740194 6.513363 45 H 5.323049 6.427579 6.747925 6.051529 4.866336 46 H 6.429067 7.407171 7.270123 6.100089 4.873095 47 H 6.816226 7.962907 8.093297 7.106023 5.795495 48 H 7.825893 8.918764 8.901020 7.775021 6.498190 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571811 5.487245 6.306122 7.116058 7.182107 33 H 2.989440 3.377178 3.751265 3.807336 3.456378 34 H 3.193778 3.607893 4.995349 5.875798 5.633252 35 H 2.757306 4.045230 5.007561 5.056785 4.096095 36 H 7.272413 8.299909 9.595439 10.015300 9.187526 37 H 8.271276 9.084087 10.456197 11.095476 10.447711 38 H 9.987259 10.564974 11.950667 12.776982 12.312064 39 H 8.110858 8.150583 9.438894 10.570517 10.547238 40 H 5.866920 6.110133 7.457081 8.459627 8.291524 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909116 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711093 3.937642 4.861628 4.910535 3.989965 45 H 3.451619 4.469071 5.685094 6.099249 5.399200 46 H 3.329328 3.690764 4.799109 5.505099 5.269597 47 H 4.014936 4.757333 5.694843 6.019812 5.451247 48 H 2.667950 3.212426 3.980549 4.301653 3.905917 31 32 33 34 35 31 C 0.000000 32 H 6.463101 0.000000 33 H 3.022562 4.157389 0.000000 34 H 4.431265 4.800289 4.800435 0.000000 35 H 2.815086 7.094838 4.787315 3.515937 0.000000 36 H 7.816884 8.576564 8.518350 5.223509 5.213509 37 H 9.067308 8.098755 9.156790 5.587197 6.807434 38 H 10.965903 8.791810 10.750232 6.966307 8.935926 39 H 9.402498 7.104435 9.315995 4.983381 8.066850 40 H 7.092769 6.251158 7.429754 2.741751 5.604429 41 H 3.370408 5.086030 3.914641 3.164254 4.529046 42 H 3.392302 7.889249 4.569514 6.930112 6.067425 43 H 2.136292 7.998572 4.032722 6.554397 4.565062 44 H 2.767145 5.160411 2.733447 3.624343 2.602114 45 H 4.082677 4.580745 3.813218 2.537334 3.037185 46 H 4.264741 7.234198 6.100424 2.667771 3.062576 47 H 4.444897 8.479142 6.765177 3.926492 2.525894 48 H 3.092656 7.761394 5.618149 3.760905 2.483264 36 37 38 39 40 36 H 0.000000 37 H 2.330773 0.000000 38 H 4.731090 2.467691 0.000000 39 H 6.296318 4.959978 4.299968 0.000000 40 H 4.746842 4.296866 4.960467 2.483238 0.000000 41 H 8.201870 8.749905 10.023834 7.303719 5.427059 42 H 11.083743 12.180046 13.848151 11.548284 9.482569 43 H 9.694148 11.091050 13.061126 11.509820 9.209066 44 H 6.000042 7.019692 8.977064 8.267150 6.086285 45 H 4.752903 5.404283 7.238431 6.642748 4.578781 46 H 5.825041 6.874990 8.440351 6.319493 3.974343 47 H 5.436552 7.019783 8.906530 7.510670 5.108903 48 H 6.733864 8.116915 9.917173 8.031309 5.642379 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423704 5.905340 4.471892 0.000000 45 H 4.544733 7.154065 6.047143 1.775763 0.000000 46 H 3.528973 6.471844 6.104921 4.763981 4.384972 47 H 4.924655 6.946402 6.032934 4.946436 4.832062 48 H 3.565922 5.209314 4.607613 4.432747 4.734098 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344387 0.0740771 0.0661358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9345866379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8802398459 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002359 0.000006923 -0.000028199 2 9 0.000002192 0.000000902 -0.000004335 3 9 0.000007257 -0.000000176 -0.000003849 4 8 0.000002398 0.000005358 -0.000012371 5 7 0.000004608 0.000002494 0.000001636 6 7 -0.000001259 0.000003329 -0.000004093 7 7 0.000005660 0.000004051 0.000001169 8 7 -0.000005747 0.000011403 0.000003780 9 7 0.035487866 -0.020802977 0.031762816 10 6 -0.000003287 0.000001205 -0.000000894 11 6 -0.000004198 -0.000003139 0.000004430 12 6 -0.000005633 -0.000003689 0.000002063 13 6 -0.000001929 -0.000009439 0.000001751 14 6 0.000001382 -0.000005438 0.000000171 15 6 -0.000000659 0.000004254 -0.000003535 16 6 -0.000023966 0.000007156 -0.000000542 17 6 0.000028182 -0.000008214 -0.000005578 18 6 -0.000042105 0.000008154 -0.000007066 19 6 -0.034531370 0.020246072 -0.030908300 20 6 0.000093150 -0.000049001 0.000083846 21 6 -0.000078733 0.000053323 -0.000152646 22 6 0.000461142 -0.000213840 -0.000206596 23 6 -0.001132893 0.000663599 -0.001017812 24 6 -0.000087416 -0.000008743 0.000546410 25 6 -0.000145172 0.000076367 -0.000052318 26 6 0.000003405 0.000000976 0.000002729 27 6 -0.000000365 0.000002132 -0.000000933 28 6 -0.000005968 0.000002329 0.000004204 29 6 0.000002196 -0.000000058 -0.000000459 30 6 -0.000000404 0.000000362 0.000000146 31 6 -0.000001885 -0.000000146 0.000001175 32 1 -0.000001025 0.000001204 0.000001170 33 1 -0.000000919 -0.000000046 0.000000733 34 1 -0.000005671 -0.000005637 0.000014406 35 1 0.000002313 0.000001183 0.000000994 36 1 0.000003223 -0.000001769 -0.000003903 37 1 -0.000013613 0.000006865 -0.000014434 38 1 -0.000011181 0.000002338 0.000018191 39 1 0.000014689 -0.000004109 -0.000013658 40 1 -0.000014676 0.000006865 -0.000006583 41 1 -0.000000049 0.000000536 0.000001776 42 1 0.000000873 0.000000617 -0.000000003 43 1 0.000000197 -0.000000173 -0.000000377 44 1 0.000000142 -0.000000253 -0.000000892 45 1 -0.000002274 -0.000001791 -0.000001642 46 1 0.000000962 -0.000000307 0.000000725 47 1 0.000001293 0.000000536 0.000000490 48 1 0.000001624 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487866 RMS 0.006045042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971544 RMS 0.003224571 Search for a local minimum. Step number 264 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83736 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14716 A41 2.15492 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11205 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09777 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10448 0.00000 0.00000 0.00000 0.00000 -3.10448 D5 1.19004 0.00000 0.00000 0.00000 0.00000 1.19004 D6 -0.92804 0.00000 0.00000 0.00000 0.00000 -0.92804 D7 -3.03153 -0.00000 0.00000 -0.00000 -0.00000 -3.03153 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58752 0.00000 0.00000 0.00000 0.00000 -1.58752 D15 2.55551 0.00000 0.00000 0.00000 0.00000 2.55551 D16 0.50324 0.00000 0.00000 0.00000 0.00000 0.50324 D17 1.42477 0.00000 0.00000 0.00000 0.00000 1.42477 D18 -0.71539 0.00000 0.00000 0.00000 0.00000 -0.71539 D19 -2.76765 -0.00000 0.00000 -0.00000 -0.00000 -2.76765 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13238 0.00000 0.00000 0.00000 0.00000 3.13238 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11877 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04592 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33718 0.00000 0.00000 0.00000 0.00000 2.33719 D64 -0.80212 0.00001 0.00000 0.00001 0.00001 -0.80212 D65 -1.81427 0.00000 0.00000 0.00000 0.00000 -1.81427 D66 1.32961 0.00000 0.00000 0.00000 0.00000 1.32961 D67 0.27462 0.00000 0.00000 0.00000 0.00000 0.27463 D68 -2.86469 0.00000 0.00000 0.00000 0.00000 -2.86468 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84766 -0.00000 0.00000 -0.00000 -0.00000 2.84766 D74 -0.29339 -0.00000 0.00000 -0.00000 -0.00000 -0.29340 D75 -0.30867 0.00000 0.00000 0.00000 0.00000 -0.30867 D76 2.83346 0.00000 0.00000 0.00000 0.00000 2.83346 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03698 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13538 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.965004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998545 7.961613 6.676219 2 9 0 -2.063491 10.764806 2.812485 3 9 0 2.428298 9.543301 0.019290 4 8 0 1.047002 8.399260 4.456100 5 7 0 1.088987 11.116195 5.117332 6 7 0 2.051796 10.814468 6.012278 7 7 0 2.795688 12.356164 4.528720 8 7 0 -0.522856 7.365310 6.468864 9 7 0 3.816943 4.332807 11.959001 10 6 0 3.048921 11.586112 5.618104 11 6 0 1.553709 12.025736 4.237464 12 6 0 -0.156157 10.396510 5.119001 13 6 0 -0.093876 9.162001 4.175702 14 6 0 -1.386324 8.299328 4.349987 15 6 0 -1.354567 7.073266 3.430558 16 6 0 -1.511971 7.858341 5.779725 17 6 0 -2.203570 7.295246 8.043902 18 6 0 -0.885629 7.047357 7.757149 19 6 0 3.019008 4.800750 11.244617 20 6 0 0.115709 6.480915 8.667258 21 6 0 -0.086933 6.464146 10.054404 22 6 0 0.859846 5.912265 10.902546 23 6 0 2.039381 5.370768 10.372178 24 6 0 2.257168 5.393338 8.988210 25 6 0 1.301826 5.944277 8.147674 26 6 0 0.035675 9.647536 2.741056 27 6 0 1.180342 9.352465 2.001388 28 6 0 1.317515 9.841346 0.709628 29 6 0 0.344476 10.630243 0.110859 30 6 0 -0.802630 10.932266 0.838809 31 6 0 -0.936581 10.440243 2.127814 32 1 0 3.994313 11.598146 6.142430 33 1 0 0.957818 12.408718 3.420934 34 1 0 0.910608 8.008209 5.338623 35 1 0 -2.250788 8.921360 4.100293 36 1 0 -2.741999 7.099495 8.960363 37 1 0 -0.983574 6.906586 10.478114 38 1 0 0.701887 5.904305 11.976269 39 1 0 3.173566 4.976586 8.582654 40 1 0 1.462451 5.959288 7.074960 41 1 0 1.963021 8.752366 2.448786 42 1 0 0.488971 10.996956 -0.899658 43 1 0 -1.595683 11.544210 0.421770 44 1 0 -0.966126 11.065667 4.823199 45 1 0 -0.324624 10.071683 6.147512 46 1 0 -0.461412 6.479597 3.636309 47 1 0 -2.238054 6.448307 3.586525 48 1 0 -1.328893 7.383154 2.382552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864223 0.000000 3 F 8.733102 5.428644 0.000000 4 O 4.635398 4.239392 4.785613 0.000000 5 N 5.393462 3.920958 5.500707 2.796556 0.000000 6 N 5.838282 5.213130 6.137876 3.043769 1.348691 7 N 7.582675 5.393468 5.327488 4.326692 2.190163 8 N 2.554919 5.224867 7.419566 2.754038 4.300444 9 N 9.355581 12.633641 13.100927 8.972299 10.013218 10 C 7.129407 5.889210 5.992075 3.938776 2.076761 11 C 6.571730 4.087131 4.971960 3.668226 1.348109 12 C 4.053742 3.015557 5.780522 2.424054 1.438170 13 C 4.016294 2.882139 4.876732 1.400714 2.470770 14 C 2.850380 2.983463 5.903706 2.437688 3.827627 15 C 3.745149 3.809469 5.661086 2.928743 5.016119 16 C 1.739042 4.190015 7.179654 2.931369 4.221062 17 C 1.716562 6.278949 9.534273 4.965621 5.831415 18 C 2.543362 6.297340 8.779881 4.057047 5.236715 19 C 8.189765 11.510978 12.200357 7.932342 9.008521 20 C 3.981869 7.574893 9.461164 4.720297 5.919042 21 C 4.704469 8.651466 10.794030 6.030878 6.884695 22 C 6.078556 9.876343 11.579712 6.912080 7.784735 23 C 6.764117 10.152742 11.168866 6.719863 7.843888 24 C 6.289980 9.255287 9.883976 5.571363 7.007098 25 C 4.972726 7.938961 8.960610 4.440675 5.998084 26 C 5.247317 2.379052 3.625400 2.349969 2.985484 27 C 6.422742 3.629743 2.350005 2.636663 3.581648 28 C 7.600130 4.087296 1.341356 4.023536 4.594053 29 C 7.835900 3.621490 2.352051 4.934769 5.084802 30 C 6.908124 2.348022 3.611057 4.787698 4.681646 31 C 5.575239 1.357955 4.070969 3.677109 3.673834 32 H 7.899960 6.962756 6.645873 4.665106 3.118336 33 H 6.784278 3.492987 4.684454 4.141892 2.136723 34 H 4.131926 4.777600 5.740661 0.974870 3.120956 35 H 2.848798 2.256507 6.239811 3.357769 4.123805 36 H 2.454868 7.189666 10.613527 6.027795 6.751239 37 H 4.430304 8.649506 11.312830 6.528091 7.124205 38 H 6.783527 10.735303 12.617137 7.930754 8.623147 39 H 7.116167 9.706962 9.733525 5.767618 7.351784 40 H 4.905995 7.327617 7.972483 3.603400 5.528605 41 H 6.566096 4.516081 2.597019 2.234521 3.670526 42 H 8.875246 4.510982 2.592020 5.978592 6.048009 43 H 7.343102 2.557700 4.511990 5.757631 5.425768 44 H 4.147235 2.310346 6.075958 3.361127 2.076670 45 H 3.446996 3.824459 6.738908 2.745766 2.037296 46 H 4.227820 4.648479 5.551534 2.575359 5.108347 47 H 3.523443 4.388824 6.639201 3.918415 5.933107 48 H 4.643052 3.487125 4.936367 3.313148 5.221184 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328278 6.299644 0.000000 9 N 8.971689 10.983001 7.627026 0.000000 10 C 1.321009 1.357890 5.594332 9.664744 0.000000 11 C 2.205725 1.317773 5.568738 11.132184 2.082089 12 C 2.418199 3.591944 3.338379 9.966926 3.454965 13 C 3.272242 4.321675 2.944607 9.959687 4.223033 14 C 4.572724 5.829158 2.471357 10.035157 5.664139 15 C 5.680245 6.807319 3.163596 10.343548 6.673968 16 C 4.636076 6.352271 1.302437 8.888766 5.892719 17 C 5.883924 7.934859 2.304443 7.768566 7.203103 18 C 5.085682 7.222069 1.375637 6.865750 6.376244 19 C 8.029800 10.111253 6.475306 1.168766 8.814743 20 C 5.438477 7.669963 2.454151 5.398988 6.630543 21 C 6.311755 8.576629 3.722664 4.838423 7.466517 22 C 7.026170 9.268062 4.866287 3.514997 8.056669 23 C 6.974436 9.138586 5.077314 2.599057 7.889924 24 C 6.187649 8.286012 4.238432 3.518981 7.094711 25 C 5.370394 7.512706 2.857831 4.842403 6.425058 26 C 4.015889 4.260291 4.406480 11.292247 4.595120 27 C 4.357077 4.244874 5.177646 11.458739 4.643426 28 C 5.440977 4.805701 6.533492 12.772609 5.489546 29 C 6.146187 5.338982 7.199741 13.859805 6.209465 30 C 5.909856 5.347039 6.670754 13.731423 6.172813 31 C 4.915231 4.833728 5.335831 12.511954 5.420273 32 H 2.098682 2.148337 6.199054 9.308551 1.081124 33 H 3.233184 2.146560 6.076037 12.095186 3.142761 34 H 3.103419 4.807721 1.935351 8.110781 4.177545 35 H 5.074620 6.119505 3.319213 10.937618 6.123036 36 H 6.743345 8.828251 3.347062 7.724384 8.052030 37 H 6.665486 8.909322 4.061622 5.644673 7.859941 38 H 7.842267 10.073553 5.828040 3.489051 8.844081 39 H 6.476579 8.428247 4.882381 3.496871 7.244993 40 H 5.004937 7.012908 2.507128 5.660647 6.024987 41 H 4.118085 4.243444 4.925905 10.649588 4.387923 42 H 7.088765 6.052741 8.276942 14.860397 7.027209 43 H 6.714939 6.067161 7.428425 14.642696 6.969648 44 H 3.253438 3.987900 4.073984 10.914615 4.125935 45 H 2.493469 4.192337 2.732584 9.157548 3.735582 46 H 5.545498 6.777841 2.968439 9.601053 6.505877 47 H 6.584106 7.818508 3.477165 10.546880 7.646990 48 H 6.031408 6.808012 4.165088 11.291263 6.877420 11 12 13 14 15 11 C 0.000000 12 C 2.520938 0.000000 13 C 3.304441 1.554897 0.000000 14 C 4.747902 2.550072 1.563650 0.000000 15 C 5.799667 3.915480 2.550960 1.532836 0.000000 16 C 5.398532 2.952472 2.506674 1.501469 2.481876 17 C 7.140284 4.729142 4.785243 3.914215 4.696065 18 C 6.566796 4.325365 4.233834 3.664271 4.352008 19 C 10.170926 8.883546 8.870182 8.898479 9.238616 20 C 7.241268 5.291117 5.235095 4.919508 5.471345 21 C 8.213391 6.310823 6.468200 6.131614 6.771504 22 C 9.070793 7.388512 7.531321 7.326622 7.879224 23 C 9.064171 7.594362 7.571033 7.521882 7.912236 24 C 8.188598 6.769538 6.549081 6.575175 6.837710 25 C 7.234455 5.578616 5.298895 5.214867 5.530120 26 C 3.193666 2.500477 1.520111 2.535430 3.005837 27 C 3.505113 3.549053 2.527361 3.634940 3.696356 28 C 4.156077 4.682146 3.803578 4.789653 4.712298 29 C 4.520897 5.038526 4.344057 5.137999 5.153565 30 C 4.277718 4.361767 3.843309 4.427350 4.681205 31 C 3.628492 3.091630 2.556932 3.118307 3.634335 32 H 3.125424 4.440466 5.149380 6.560968 7.512610 33 H 1.080964 2.858907 3.495269 4.821330 5.815003 34 H 4.215051 2.624920 1.921616 2.517548 3.105777 35 H 4.912246 2.757048 2.171604 1.093879 2.160373 36 H 8.063916 5.684448 5.844610 4.953082 5.701263 37 H 8.461041 6.448587 6.752692 6.297291 7.059282 38 H 9.903869 8.242468 8.490858 8.261776 8.867055 39 H 8.437721 7.242895 6.900370 7.053275 7.172458 40 H 6.697873 5.112202 4.591865 4.584407 4.739009 41 H 3.752580 3.784729 2.716775 3.877876 3.845731 42 H 5.346221 6.082844 5.428265 6.192956 6.127377 43 H 4.970921 5.045139 4.692797 5.099409 5.394467 44 H 2.759418 1.091476 2.191807 2.837804 4.246129 45 H 3.315832 1.091663 2.183758 2.738530 4.175300 46 H 5.931421 4.199258 2.760674 2.162456 1.092018 47 H 6.775611 4.719225 3.508385 2.175913 1.093365 48 H 5.770932 4.236010 2.811574 2.171053 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227152 1.371367 0.000000 19 C 7.729404 6.613805 5.697005 0.000000 20 C 3.589497 2.535895 1.466912 4.230234 0.000000 21 C 4.716714 3.035293 2.501086 3.718919 1.401970 22 C 5.971267 4.412369 3.772087 2.452439 2.423555 23 C 6.315912 5.208370 4.266733 1.430294 2.799945 24 C 5.529649 4.940360 3.758784 2.454167 2.423155 25 C 4.145875 3.758149 2.480776 3.721213 1.401720 26 C 3.850966 6.218333 5.724589 10.232408 6.719655 27 C 4.874094 7.224611 6.535331 10.465950 7.335739 28 C 6.135486 8.524802 7.894794 11.802063 8.721279 29 C 6.577680 8.974849 8.533228 12.848995 9.512161 30 C 5.862152 8.191698 7.934912 12.668120 9.052209 31 C 4.509296 6.818824 6.572951 11.426577 7.716730 32 H 6.666098 7.781022 6.865189 8.555007 6.899592 33 H 5.689436 7.583786 7.137594 11.105841 7.960647 34 H 2.466967 4.186283 3.162115 7.043715 3.747573 35 H 2.120461 4.265974 4.329913 9.787316 5.693264 36 H 3.493605 1.080798 2.212816 6.609936 2.938546 37 H 4.822851 2.750424 2.726363 4.587237 2.160745 38 H 6.864152 5.083297 4.650564 2.668745 3.409640 39 H 6.173749 5.880479 4.631049 2.672238 3.408908 40 H 3.759152 4.020366 2.676332 4.599035 2.149702 41 H 4.895918 7.126641 6.261037 9.700363 6.873241 42 H 7.646492 10.046876 9.614009 13.866416 10.585832 43 H 6.503869 8.747577 8.633287 13.561108 9.826183 44 H 3.391140 5.110800 4.976079 9.816573 6.080058 45 H 2.538492 3.851667 3.471628 8.058728 4.408699 46 H 2.756600 4.809082 4.181344 8.533358 5.063942 47 H 2.706570 4.537257 4.425158 9.433850 5.599563 48 H 3.435129 5.729195 5.403290 10.203395 6.511409 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788944 2.426207 1.401181 0.000000 25 C 2.415478 2.790285 2.412741 1.386619 0.000000 26 C 7.977096 9.013403 8.974386 7.877827 6.674488 27 C 8.648667 9.548210 9.309242 8.102464 7.029036 28 C 10.035078 10.933559 10.671084 9.444715 8.397138 29 C 10.789651 11.789208 11.654589 10.482887 9.352282 30 C 10.266621 11.368511 11.397035 10.317694 9.095508 31 C 8.908540 10.036217 10.125486 9.095950 7.839827 32 H 7.636627 8.050642 7.777710 7.043846 6.575464 33 H 8.968409 9.908987 9.950995 9.049774 8.015573 34 H 5.061404 5.945822 5.793695 4.687244 3.507654 35 H 6.794970 8.062342 8.387419 7.527306 6.153486 36 H 2.941084 4.260855 5.276676 5.282369 4.283399 37 H 1.085933 2.137058 3.392376 3.874551 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875521 39 H 3.874240 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875017 3.398654 2.147649 1.084777 41 H 8.202664 8.986058 8.615172 7.357558 6.387478 42 H 11.868847 12.856270 12.692993 11.502043 10.394447 43 H 10.994135 12.148872 12.261146 11.227714 9.972181 44 H 7.022285 8.176196 8.500360 7.740301 6.513400 45 H 5.323028 6.427602 6.747957 6.051621 4.866360 46 H 6.429029 7.407145 7.270172 6.100285 4.873191 47 H 6.816233 7.962945 8.093369 7.106207 5.795591 48 H 7.825878 8.918767 8.901073 7.775212 6.498283 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571807 5.487234 6.306102 7.116037 7.182093 33 H 2.989432 3.377175 3.751261 3.807329 3.456365 34 H 3.193784 3.607897 4.995353 5.875804 5.633260 35 H 2.757312 4.045233 5.007572 5.056803 4.096118 36 H 7.272398 8.299878 9.595418 10.015300 9.187542 37 H 8.271260 9.084038 10.456153 11.095463 10.447729 38 H 9.987231 10.564894 11.950586 12.776940 12.312067 39 H 8.111005 8.150725 9.439033 10.570662 10.547388 40 H 5.866992 6.110186 7.457133 8.459692 8.291603 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711092 3.937640 4.861631 4.910542 3.989974 45 H 3.451617 4.469066 5.685091 6.099251 5.399206 46 H 3.329326 3.690758 4.799104 5.505099 5.269601 47 H 4.014938 4.757334 5.694850 6.019826 5.451263 48 H 2.667957 3.212434 3.980559 4.301666 3.905929 31 32 33 34 35 31 C 0.000000 32 H 6.463095 0.000000 33 H 3.022548 4.157387 0.000000 34 H 4.431274 4.800311 4.800441 0.000000 35 H 2.815105 7.094843 4.787310 3.515926 0.000000 36 H 7.816896 8.576510 8.518320 5.223438 5.213518 37 H 9.067328 8.098658 9.156759 5.587117 6.807477 38 H 10.965919 8.791677 10.750193 6.966228 8.935990 39 H 9.402649 7.104461 9.316087 4.983518 8.066996 40 H 7.092853 6.251132 7.429785 2.741802 5.604522 41 H 3.370407 5.086021 3.914641 3.164253 4.529042 42 H 3.392303 7.889224 4.569508 6.930118 6.067445 43 H 2.136292 7.998557 4.032707 6.554406 4.565088 44 H 2.767152 5.160413 2.733440 3.624341 2.602115 45 H 4.082683 4.580757 3.813216 2.537327 3.037179 46 H 4.264746 7.234201 6.100415 2.667764 3.062574 47 H 4.444910 8.479144 6.765169 3.926476 2.525889 48 H 3.092667 7.761402 5.618146 3.760906 2.483265 36 37 38 39 40 36 H 0.000000 37 H 2.330845 0.000000 38 H 4.731228 2.467755 0.000000 39 H 6.296294 4.959787 4.299591 0.000000 40 H 4.746811 4.296728 4.960273 2.483296 0.000000 41 H 8.201819 8.749825 10.023715 7.303853 5.427094 42 H 11.083745 12.180034 13.848102 11.548426 9.482632 43 H 9.694178 11.091090 13.061156 11.509971 9.209151 44 H 6.000031 7.019709 8.977101 8.267252 6.086339 45 H 4.752866 5.404273 7.238451 6.642835 4.578820 46 H 5.825024 6.874974 8.440329 6.319686 3.974455 47 H 5.436556 7.019810 8.906571 7.510852 5.109017 48 H 6.733865 8.116926 9.917181 8.031499 5.642490 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423698 5.905348 4.471904 0.000000 45 H 4.544722 7.154068 6.047152 1.775763 0.000000 46 H 3.528961 6.471844 6.104927 4.763978 4.384967 47 H 4.924649 6.946418 6.032954 4.946431 4.832052 48 H 3.565925 5.209328 4.607626 4.432749 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342920 0.0740230 0.0660831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0482927033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9939268591 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001125 -0.000008843 0.000004916 2 9 -0.000000667 -0.000000986 0.000000628 3 9 -0.000000611 0.000001492 0.000001879 4 8 -0.000002179 -0.000004966 0.000001830 5 7 -0.000002457 -0.000000002 0.000000627 6 7 -0.000000108 -0.000001457 0.000000805 7 7 -0.000002860 -0.000000037 0.000000863 8 7 0.000002086 -0.000001387 -0.000000601 9 7 -0.009858217 0.005780362 -0.008823678 10 6 -0.000000410 0.000000731 0.000001435 11 6 -0.000000457 0.000002455 0.000000224 12 6 0.000000633 0.000000189 0.000000210 13 6 0.000002685 -0.000000051 -0.000000601 14 6 -0.000000188 -0.000001873 -0.000002415 15 6 -0.000002514 -0.000001385 -0.000000376 16 6 0.000007900 -0.000001313 -0.000000020 17 6 -0.000007195 0.000004097 0.000001535 18 6 0.000011252 -0.000004784 0.000000831 19 6 0.009591747 -0.005624230 0.008587538 20 6 -0.000025823 0.000014211 -0.000023416 21 6 0.000019575 -0.000018940 0.000041622 22 6 -0.000128731 0.000059489 0.000057342 23 6 0.000314376 -0.000184305 0.000283022 24 6 0.000024370 0.000002744 -0.000151470 25 6 0.000042338 -0.000017147 0.000014984 26 6 0.000000167 0.000000473 -0.000000494 27 6 0.000000939 0.000000168 0.000000653 28 6 0.000002727 0.000000309 -0.000000679 29 6 0.000000288 0.000000541 0.000000334 30 6 0.000000652 -0.000000108 -0.000000177 31 6 0.000000741 -0.000000356 -0.000000644 32 1 -0.000001260 0.000001174 0.000001253 33 1 -0.000000760 0.000000599 0.000000502 34 1 0.000003399 0.000005100 -0.000002191 35 1 0.000001775 0.000002609 0.000001139 36 1 -0.000001424 -0.000000382 0.000000078 37 1 0.000002498 -0.000003661 0.000003484 38 1 0.000001931 -0.000001306 -0.000005215 39 1 -0.000003593 0.000002132 0.000004367 40 1 0.000004457 -0.000002141 0.000001947 41 1 0.000000973 0.000000924 0.000000108 42 1 0.000000864 0.000000560 0.000000312 43 1 0.000000380 -0.000000228 -0.000000226 44 1 -0.000000575 -0.000000642 -0.000001305 45 1 -0.000001082 0.000001201 0.000000580 46 1 0.000001118 -0.000000168 -0.000000491 47 1 0.000001021 -0.000000911 -0.000001426 48 1 0.000001347 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858217 RMS 0.001679328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437825 RMS 0.000895794 Search for a local minimum. Step number 265 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313806 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83736 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92145 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14716 -0.00000 0.00000 -0.00001 -0.00001 2.14715 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09777 -0.00001 0.00000 -0.00003 -0.00003 2.09774 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10448 -0.00000 0.00000 -0.00000 -0.00000 -3.10448 D5 1.19004 -0.00000 0.00000 -0.00001 -0.00001 1.19003 D6 -0.92804 -0.00000 0.00000 -0.00001 -0.00001 -0.92805 D7 -3.03153 -0.00000 0.00000 -0.00001 -0.00001 -3.03154 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58752 0.00000 0.00000 0.00000 0.00000 -1.58751 D15 2.55551 0.00000 0.00000 0.00000 0.00000 2.55551 D16 0.50324 0.00000 0.00000 0.00000 0.00000 0.50325 D17 1.42477 0.00000 0.00000 0.00000 0.00000 1.42477 D18 -0.71539 0.00000 0.00000 0.00000 0.00000 -0.71538 D19 -2.76765 0.00000 0.00000 0.00000 0.00000 -2.76765 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13238 0.00000 0.00000 0.00000 0.00000 3.13239 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02289 -0.00000 0.00000 -0.00000 -0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09741 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33719 0.00000 0.00000 0.00001 0.00001 2.33720 D64 -0.80212 0.00000 0.00000 0.00001 0.00001 -0.80211 D65 -1.81427 0.00000 0.00000 0.00002 0.00002 -1.81425 D66 1.32961 0.00000 0.00000 0.00001 0.00001 1.32962 D67 0.27463 0.00000 0.00000 0.00001 0.00001 0.27464 D68 -2.86468 0.00000 0.00000 0.00001 0.00001 -2.86467 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09584 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84766 0.00001 0.00000 0.00002 0.00002 2.84768 D74 -0.29340 0.00001 0.00000 0.00002 0.00002 -0.29338 D75 -0.30867 0.00000 0.00000 0.00002 0.00002 -0.30865 D76 2.83346 0.00000 0.00000 0.00002 0.00002 2.83348 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03698 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10408 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13538 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033041 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997998 7.961140 6.676830 2 9 0 -2.063414 10.764420 2.813085 3 9 0 2.428193 9.543239 0.019461 4 8 0 1.047380 8.399080 4.456394 5 7 0 1.089244 11.116008 5.117641 6 7 0 2.052147 10.814328 6.012504 7 7 0 2.795819 12.356082 4.528897 8 7 0 -0.522277 7.365009 6.469298 9 7 0 3.799458 4.343626 11.942495 10 6 0 3.049192 11.586035 5.618253 11 6 0 1.553836 12.025587 4.237741 12 6 0 -0.155852 10.396248 5.119413 13 6 0 -0.093574 9.161748 4.176101 14 6 0 -1.385956 8.298991 4.350490 15 6 0 -1.354201 7.072936 3.431050 16 6 0 -1.511466 7.857979 5.780234 17 6 0 -2.202908 7.294819 8.044450 18 6 0 -0.884961 7.047024 7.757598 19 6 0 3.019521 4.800937 11.244332 20 6 0 0.116449 6.480651 8.667618 21 6 0 -0.086174 6.463859 10.054841 22 6 0 0.860589 5.912082 10.902945 23 6 0 2.040291 5.370618 10.372394 24 6 0 2.258055 5.393226 8.988218 25 6 0 1.302618 5.944102 8.147871 26 6 0 0.035819 9.647296 2.741446 27 6 0 1.180438 9.352305 2.001671 28 6 0 1.317457 9.841204 0.709902 29 6 0 0.344308 10.630040 0.111229 30 6 0 -0.802750 10.931981 0.839287 31 6 0 -0.936547 10.439941 2.128301 32 1 0 3.994629 11.598120 6.142497 33 1 0 0.957854 12.408541 3.421265 34 1 0 0.911098 8.008023 5.338923 35 1 0 -2.250479 8.920975 4.100873 36 1 0 -2.741267 7.099024 8.960945 37 1 0 -0.982835 6.906227 10.478575 38 1 0 0.702677 5.904093 11.976664 39 1 0 3.174447 4.976561 8.582587 40 1 0 1.463142 5.959169 7.075145 41 1 0 1.963199 8.752256 2.448991 42 1 0 0.488685 10.996770 -0.899299 43 1 0 -1.595884 11.543874 0.422327 44 1 0 -0.965889 11.065355 4.823684 45 1 0 -0.324208 10.071406 6.147938 46 1 0 -0.460994 6.479320 3.636724 47 1 0 -2.237637 6.447921 3.587083 48 1 0 -1.328631 7.382837 2.383046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864191 0.000000 3 F 8.733107 5.428642 0.000000 4 O 4.635430 4.239380 4.785616 0.000000 5 N 5.393498 3.920950 5.500711 2.796552 0.000000 6 N 5.838320 5.213120 6.137886 3.043757 1.348693 7 N 7.582708 5.393473 5.327499 4.326681 2.190160 8 N 2.554924 5.224845 7.419593 2.754071 4.300462 9 N 9.328400 12.607379 13.079568 8.947756 9.989447 10 C 7.129444 5.889207 5.992089 3.938763 2.076760 11 C 6.571764 4.087137 4.971966 3.668223 1.348110 12 C 4.053776 3.015542 5.780521 2.424055 1.438166 13 C 4.016315 2.882124 4.876731 1.400716 2.470767 14 C 2.850382 2.983438 5.903702 2.437696 3.827627 15 C 3.745138 3.809451 5.661082 2.928751 5.016119 16 C 1.739053 4.189990 7.179660 2.931388 4.221076 17 C 1.716548 6.278915 9.534303 4.965673 5.831463 18 C 2.543343 6.297301 8.779912 4.057086 5.236745 19 C 8.188987 11.510226 12.199870 7.931713 9.007910 20 C 3.981817 7.574830 9.461196 4.720319 5.919055 21 C 4.704416 8.651436 10.794142 6.030973 6.884770 22 C 6.078435 9.876275 11.579849 6.912167 7.784784 23 C 6.764049 10.152668 11.168906 6.719859 7.843879 24 C 6.289896 9.255112 9.883833 5.571204 7.006977 25 C 4.972696 7.938865 8.960567 4.440615 5.998036 26 C 5.247325 2.379050 3.625395 2.349968 2.985485 27 C 6.422755 3.629744 2.350001 2.636667 3.581652 28 C 7.600134 4.087297 1.341352 4.023540 4.594058 29 C 7.835889 3.621492 2.352049 4.934770 5.084806 30 C 6.908105 2.348026 3.611055 4.787696 4.681647 31 C 5.575226 1.357956 4.070965 3.677104 3.673833 32 H 7.899998 6.962753 6.645889 4.665092 3.118336 33 H 6.784309 3.493005 4.684456 4.141894 2.136725 34 H 4.131977 4.777584 5.740657 0.974861 3.120942 35 H 2.848793 2.256476 6.239800 3.357773 4.123801 36 H 2.454860 7.189631 10.613559 6.027850 6.751294 37 H 4.430236 8.649454 11.312914 6.528173 7.124282 38 H 6.783413 10.735234 12.617270 7.930841 8.623207 39 H 7.116088 9.706785 9.733375 5.767454 7.351649 40 H 4.905947 7.327496 7.972425 3.603315 5.528528 41 H 6.566123 4.516081 2.597016 2.234530 3.670533 42 H 8.875232 4.510986 2.592019 5.978594 6.048013 43 H 7.343073 2.557705 4.511988 5.757627 5.425768 44 H 4.147261 2.310332 6.075952 3.361128 2.076668 45 H 3.447043 3.824441 6.738910 2.745770 2.037291 46 H 4.227816 4.648464 5.551540 2.575370 5.108350 47 H 3.523424 4.388802 6.639193 3.918426 5.933109 48 H 4.643037 3.487111 4.936355 3.313148 5.221178 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328293 6.299661 0.000000 9 N 8.949183 10.962125 7.600133 0.000000 10 C 1.321009 1.357891 5.594348 9.644243 0.000000 11 C 2.205730 1.317770 5.568759 11.109391 2.082092 12 C 2.418194 3.591938 3.338393 9.941487 3.454959 13 C 3.272234 4.321670 2.944625 9.934127 4.223026 14 C 4.572719 5.829156 2.471359 10.008595 5.664135 15 C 5.680240 6.807317 3.163599 10.317656 6.673964 16 C 4.636085 6.352281 1.302430 8.861719 5.892728 17 C 5.883981 7.934908 2.304463 7.741620 7.203161 18 C 5.085719 7.222102 1.375635 6.838531 6.376283 19 C 8.029241 10.110754 6.474546 1.142307 8.814261 20 C 5.438503 7.669990 2.454113 5.371801 6.630578 21 C 6.311853 8.576727 3.722684 4.812147 7.466628 22 C 7.026253 9.268157 4.866265 3.489653 8.056779 23 C 6.974436 9.138599 5.077254 2.571886 7.889940 24 C 6.187537 8.285898 4.238293 3.493613 7.094607 25 C 5.370352 7.512664 2.857765 4.816109 6.425021 26 C 4.015889 4.260294 4.406494 11.267351 4.595122 27 C 4.357083 4.244879 5.177672 11.435302 4.643431 28 C 5.440986 4.805714 6.533515 12.749700 5.489558 29 C 6.146195 5.338999 7.199753 13.836037 6.209479 30 C 5.909860 5.347053 6.670756 13.706493 6.172824 31 C 4.915230 4.833737 5.335830 12.486520 5.420277 32 H 2.098682 2.148339 6.199070 9.290089 1.081124 33 H 3.233189 2.146558 6.076061 12.071824 3.142764 34 H 3.103394 4.807696 1.935402 8.085641 4.177516 35 H 5.074614 6.119500 3.319209 10.910770 6.123030 36 H 6.743412 8.828309 3.347083 7.698243 8.052098 37 H 6.665595 8.909423 4.061637 5.619637 7.860062 38 H 7.842365 10.073662 5.828025 3.467892 8.844207 39 H 6.476451 8.428114 4.882258 3.475662 7.244868 40 H 5.004868 7.012839 2.507055 5.635552 6.024924 41 H 4.118091 4.243445 4.925944 10.627064 4.387927 42 H 7.088774 6.052760 8.276954 14.837022 7.027227 43 H 6.714942 6.067178 7.428419 14.617372 6.969659 44 H 3.253437 3.987897 4.073991 10.888877 4.125933 45 H 2.493459 4.192327 2.732598 9.131757 3.735572 46 H 5.545494 6.777842 2.968448 9.575932 6.505875 47 H 6.584104 7.818507 3.477165 10.520812 7.646988 48 H 6.031397 6.808005 4.165091 11.265751 6.877410 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304442 1.554898 0.000000 14 C 4.747906 2.550076 1.563654 0.000000 15 C 5.799671 3.915484 2.550964 1.532837 0.000000 16 C 5.398547 2.952488 2.506686 1.501470 2.481872 17 C 7.140330 4.729180 4.785273 3.914219 4.696061 18 C 6.566827 4.325382 4.233849 3.664260 4.351997 19 C 10.170354 8.882856 8.869494 8.897734 9.237901 20 C 7.241285 5.291107 5.235086 4.919470 5.471313 21 C 8.213471 6.310864 6.468250 6.131620 6.771520 22 C 9.070858 7.388514 7.531347 7.326593 7.879219 23 C 9.064172 7.594328 7.571004 7.521826 7.912188 24 C 8.188477 6.769404 6.548923 6.575014 6.837539 25 C 7.234409 5.578557 5.298826 5.214790 5.530041 26 C 3.193672 2.500478 1.520110 2.535428 3.005835 27 C 3.505121 3.549056 2.527364 3.634942 3.696356 28 C 4.156087 4.682147 3.803578 4.789650 4.712294 29 C 4.520908 5.038523 4.344054 5.137990 5.153556 30 C 4.277729 4.361761 3.843303 4.427336 4.681192 31 C 3.628501 3.091624 2.556924 3.118294 3.634324 32 H 3.125426 4.440460 5.149372 6.560963 7.512604 33 H 1.080964 2.858911 3.495275 4.821339 5.815014 34 H 4.215037 2.624917 1.921615 2.517563 3.105793 35 H 4.912246 2.757048 2.171605 1.093879 2.160376 36 H 8.063969 5.684491 5.844642 4.953088 5.701260 37 H 8.461120 6.448626 6.752729 6.297279 7.059272 38 H 9.903943 8.242478 8.490885 8.261747 8.867044 39 H 8.437585 7.242754 6.900209 7.053118 7.172293 40 H 6.697799 5.112113 4.591769 4.584308 4.738917 41 H 3.752585 3.784737 2.716783 3.877885 3.845739 42 H 5.346232 6.082840 5.428261 6.192946 6.127367 43 H 4.970933 5.045131 4.692790 5.099392 5.394452 44 H 2.759418 1.091476 2.191807 2.837805 4.246131 45 H 3.315829 1.091664 2.183761 2.738537 4.175307 46 H 5.931428 4.199263 2.760679 2.162458 1.092017 47 H 6.775616 4.719232 3.508390 2.175916 1.093366 48 H 5.770930 4.236007 2.811571 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227134 1.371375 0.000000 19 C 7.728630 6.613052 5.696245 0.000000 20 C 3.589447 2.535867 1.466880 4.229506 0.000000 21 C 4.716704 3.035248 2.501093 3.718272 1.402044 22 C 5.971208 4.412251 3.772034 2.451975 2.423571 23 C 6.315844 5.208321 4.266684 1.429582 2.799929 24 C 5.529508 4.940338 3.758726 2.453709 2.423170 25 C 4.145805 3.758170 2.480776 3.720572 1.401791 26 C 3.850971 6.218352 5.724599 10.231752 6.719648 27 C 4.874105 7.224643 6.535358 10.465370 7.335757 28 C 6.135492 8.524825 7.894816 11.801506 8.721296 29 C 6.577677 8.974854 8.533233 12.848392 9.512158 30 C 5.862143 8.191688 7.934902 12.667455 9.052184 31 C 4.509287 6.818818 6.572939 11.425885 7.716699 32 H 6.666106 7.781085 6.865233 8.554604 6.899639 33 H 5.689455 7.583826 7.137620 11.105246 7.960658 34 H 2.467000 4.186355 3.162173 7.043061 3.747606 35 H 2.120460 4.265964 4.329892 9.786553 5.693214 36 H 3.493615 1.080801 2.212831 6.609217 2.938531 37 H 4.822831 2.750372 2.726375 4.586664 2.160811 38 H 6.864099 5.083193 4.650528 2.668526 3.409673 39 H 6.173617 5.880464 4.631007 2.672027 3.408940 40 H 3.759065 4.020377 2.676333 4.598471 2.149767 41 H 4.895938 7.126691 6.261082 9.699833 6.873282 42 H 7.646488 10.046878 9.614014 13.865831 10.585830 43 H 6.503854 8.747554 8.633266 13.560419 9.826146 44 H 3.391150 5.110821 4.976081 9.815862 6.080033 45 H 2.538513 3.851715 3.471648 8.058015 4.408684 46 H 2.756598 4.809091 4.181345 8.532682 5.063926 47 H 2.706566 4.537242 4.425139 9.433119 5.599521 48 H 3.435123 5.729188 5.403279 10.202697 6.511378 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789149 2.426582 1.401383 0.000000 25 C 2.415663 2.790492 2.412788 1.386545 0.000000 26 C 7.977149 9.013442 8.974367 7.877665 6.674418 27 C 8.648757 9.548305 9.309253 8.102309 7.028980 28 C 10.035165 10.933657 10.671101 9.444562 8.397084 29 C 10.789708 11.789266 11.654586 10.482728 9.352218 30 C 10.266647 11.368521 11.397007 10.317529 9.095433 31 C 8.908558 10.036212 10.125446 9.095783 7.839748 32 H 7.636756 8.050782 7.777741 7.043758 6.575437 33 H 8.968477 9.909035 9.950991 9.049648 8.015525 34 H 5.061510 5.945911 5.793687 4.687090 3.507598 35 H 6.794952 8.062279 8.387354 7.527153 6.153410 36 H 2.941014 4.260699 5.276635 5.282396 4.283449 37 H 1.085928 2.136966 3.392442 3.874752 3.403110 38 H 2.151518 1.085299 2.155804 3.407491 3.875718 39 H 3.874435 3.407815 2.155226 1.085321 2.151479 40 H 3.396128 3.875221 3.398726 2.147563 1.084775 41 H 8.202784 8.986193 8.615204 7.357412 6.387436 42 H 11.868907 12.856334 12.692996 11.501886 10.394385 43 H 10.994140 12.148855 12.261105 11.227547 9.972101 44 H 7.022298 8.176164 8.500314 7.740168 6.513338 45 H 5.323059 6.427582 6.747911 6.051500 4.866306 46 H 6.429072 7.407179 7.270138 6.100108 4.873114 47 H 6.816227 7.962912 8.093312 7.106047 5.795518 48 H 7.825897 8.918771 8.901030 7.775035 6.498202 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571808 5.487240 6.306116 7.116053 7.182104 33 H 2.989444 3.377184 3.751270 3.807340 3.456381 34 H 3.193778 3.607893 4.995350 5.875798 5.633252 35 H 2.757307 4.045230 5.007562 5.056786 4.096096 36 H 7.272418 8.299913 9.595442 10.015304 9.187531 37 H 8.271293 9.084105 10.456214 11.095493 10.447727 38 H 9.987269 10.564986 11.950680 12.776993 12.312073 39 H 8.110838 8.150563 9.438874 10.570498 10.547219 40 H 5.866898 6.110110 7.457060 8.459607 8.291505 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711093 3.937641 4.861627 4.910534 3.989965 45 H 3.451619 4.469071 5.685094 6.099249 5.399200 46 H 3.329328 3.690765 4.799109 5.505098 5.269596 47 H 4.014935 4.757333 5.694843 6.019810 5.451245 48 H 2.667949 3.212426 3.980549 4.301652 3.905914 31 32 33 34 35 31 C 0.000000 32 H 6.463098 0.000000 33 H 3.022565 4.157389 0.000000 34 H 4.431265 4.800281 4.800434 0.000000 35 H 2.815087 7.094836 4.787315 3.515938 0.000000 36 H 7.816889 8.576585 8.518364 5.223514 5.213509 37 H 9.067323 8.098801 9.156820 5.587214 6.807438 38 H 10.965912 8.791837 10.750248 6.966317 8.935927 39 H 9.402478 7.104350 9.315947 4.983359 8.066845 40 H 7.092749 6.251083 7.429708 2.741719 5.604424 41 H 3.370408 5.086024 3.914646 3.164254 4.529047 42 H 3.392302 7.889244 4.569518 6.930112 6.067427 43 H 2.136292 7.998570 4.032723 6.554397 4.565063 44 H 2.767145 5.160411 2.733444 3.624339 2.602113 45 H 4.082677 4.580746 3.813217 2.537329 3.037183 46 H 4.264740 7.234196 6.100428 2.667780 3.062576 47 H 4.444896 8.479141 6.765179 3.926499 2.525894 48 H 3.092654 7.761390 5.618151 3.760911 2.483264 36 37 38 39 40 36 H 0.000000 37 H 2.330763 0.000000 38 H 4.731087 2.467691 0.000000 39 H 6.296323 4.959978 4.299968 0.000000 40 H 4.746848 4.296866 4.960467 2.483237 0.000000 41 H 8.201873 8.749924 10.023847 7.303698 5.427034 42 H 11.083746 12.180063 13.848162 11.548265 9.482550 43 H 9.694153 11.091065 13.061134 11.509801 9.209048 44 H 6.000057 7.019717 8.977075 8.267113 6.086248 45 H 4.752919 5.404310 7.238443 6.642708 4.578737 46 H 5.825033 6.874991 8.440357 6.319516 3.974368 47 H 5.436540 7.019775 8.906530 7.510701 5.108936 48 H 6.733858 8.116916 9.917177 8.031325 5.642395 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423703 5.905339 4.471892 0.000000 45 H 4.544733 7.154065 6.047143 1.775763 0.000000 46 H 3.528975 6.471843 6.104919 4.763981 4.384974 47 H 4.924656 6.946400 6.032931 4.946435 4.832063 48 H 3.565923 5.209313 4.607611 4.432745 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344386 0.0740772 0.0661358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9347510081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8804042198 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002345 0.000006969 -0.000028184 2 9 0.000002193 0.000000903 -0.000004335 3 9 0.000007258 -0.000000176 -0.000003849 4 8 0.000002419 0.000005399 -0.000012354 5 7 0.000004619 0.000002474 0.000001625 6 7 -0.000001266 0.000003341 -0.000004081 7 7 0.000005659 0.000004052 0.000001171 8 7 -0.000005747 0.000011393 0.000003776 9 7 0.035487979 -0.020802715 0.031762873 10 6 -0.000003287 0.000001206 -0.000000893 11 6 -0.000004196 -0.000003141 0.000004429 12 6 -0.000005630 -0.000003676 0.000002059 13 6 -0.000001942 -0.000009416 0.000001754 14 6 0.000001385 -0.000005414 0.000000192 15 6 -0.000000628 0.000004254 -0.000003532 16 6 -0.000023977 0.000007139 -0.000000548 17 6 0.000028171 -0.000008252 -0.000005589 18 6 -0.000042103 0.000008174 -0.000007060 19 6 -0.034531479 0.020245816 -0.030908356 20 6 0.000093148 -0.000049012 0.000083844 21 6 -0.000078715 0.000053363 -0.000152642 22 6 0.000461148 -0.000213832 -0.000206595 23 6 -0.001132898 0.000663593 -0.001017815 24 6 -0.000087420 -0.000008752 0.000546410 25 6 -0.000145194 0.000076320 -0.000052323 26 6 0.000003386 0.000000950 0.000002719 27 6 -0.000000359 0.000002146 -0.000000927 28 6 -0.000005968 0.000002328 0.000004203 29 6 0.000002197 -0.000000056 -0.000000458 30 6 -0.000000403 0.000000362 0.000000147 31 6 -0.000001886 -0.000000146 0.000001175 32 1 -0.000001025 0.000001203 0.000001169 33 1 -0.000000917 -0.000000049 0.000000730 34 1 -0.000005687 -0.000005671 0.000014389 35 1 0.000002297 0.000001155 0.000000978 36 1 0.000003223 -0.000001777 -0.000003905 37 1 -0.000013610 0.000006873 -0.000014435 38 1 -0.000011180 0.000002339 0.000018192 39 1 0.000014688 -0.000004110 -0.000013658 40 1 -0.000014674 0.000006871 -0.000006583 41 1 -0.000000051 0.000000533 0.000001775 42 1 0.000000873 0.000000617 -0.000000003 43 1 0.000000197 -0.000000174 -0.000000377 44 1 0.000000145 -0.000000246 -0.000000885 45 1 -0.000002275 -0.000001800 -0.000001645 46 1 0.000000965 -0.000000304 0.000000720 47 1 0.000001296 0.000000533 0.000000495 48 1 0.000001617 -0.000001588 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487979 RMS 0.006045043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971552 RMS 0.003224572 Search for a local minimum. Step number 266 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86053 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91166 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14715 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09774 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10448 0.00000 0.00000 0.00000 0.00000 -3.10448 D5 1.19003 0.00000 0.00000 0.00000 0.00000 1.19003 D6 -0.92805 0.00000 0.00000 0.00000 0.00000 -0.92804 D7 -3.03154 -0.00000 0.00000 -0.00000 -0.00000 -3.03154 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58751 0.00000 0.00000 0.00000 0.00000 -1.58751 D15 2.55551 0.00000 0.00000 0.00000 0.00000 2.55551 D16 0.50325 0.00000 0.00000 0.00000 0.00000 0.50325 D17 1.42477 0.00000 0.00000 0.00000 0.00000 1.42477 D18 -0.71538 0.00000 0.00000 0.00000 0.00000 -0.71538 D19 -2.76765 -0.00000 0.00000 -0.00000 -0.00000 -2.76765 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13239 0.00000 0.00000 0.00000 0.00000 3.13239 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99816 D55 3.09741 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33720 0.00000 0.00000 0.00000 0.00000 2.33721 D64 -0.80211 0.00001 0.00000 0.00001 0.00001 -0.80210 D65 -1.81425 0.00000 0.00000 0.00000 0.00000 -1.81425 D66 1.32962 0.00000 0.00000 0.00000 0.00000 1.32962 D67 0.27464 0.00000 0.00000 0.00000 0.00000 0.27464 D68 -2.86467 0.00000 0.00000 0.00000 0.00000 -2.86467 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09584 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84768 -0.00000 0.00000 -0.00000 -0.00000 2.84768 D74 -0.29338 -0.00000 0.00000 -0.00000 -0.00000 -0.29338 D75 -0.30865 0.00000 0.00000 0.00000 0.00000 -0.30865 D76 2.83348 0.00000 0.00000 0.00000 0.00000 2.83348 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10408 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998554 7.961594 6.676213 2 9 0 -2.063487 10.764815 2.812491 3 9 0 2.428291 9.543294 0.019285 4 8 0 1.046998 8.399251 4.456095 5 7 0 1.088998 11.116185 5.117332 6 7 0 2.051809 10.814449 6.012272 7 7 0 2.795703 12.356147 4.528717 8 7 0 -0.522858 7.365316 6.468866 9 7 0 3.816951 4.332836 11.959007 10 6 0 3.048937 11.586089 5.618097 11 6 0 1.553720 12.025728 4.237466 12 6 0 -0.156150 10.396507 5.119003 13 6 0 -0.093877 9.161999 4.175702 14 6 0 -1.386329 8.299332 4.349988 15 6 0 -1.354582 7.073272 3.430555 16 6 0 -1.511975 7.858341 5.779725 17 6 0 -2.203579 7.295228 8.043896 18 6 0 -0.885633 7.047353 7.757148 19 6 0 3.019014 4.800773 11.244623 20 6 0 0.115707 6.480917 8.667258 21 6 0 -0.086949 6.464122 10.054402 22 6 0 0.859833 5.912248 10.902546 23 6 0 2.039384 5.370784 10.372182 24 6 0 2.257185 5.393380 8.988216 25 6 0 1.301840 5.944311 8.147679 26 6 0 0.035673 9.647536 2.741056 27 6 0 1.180338 9.352461 2.001385 28 6 0 1.317511 9.841343 0.709626 29 6 0 0.344474 10.630246 0.110861 30 6 0 -0.802630 10.932272 0.838813 31 6 0 -0.936580 10.440248 2.127818 32 1 0 3.994332 11.598116 6.142418 33 1 0 0.957828 12.408716 3.420940 34 1 0 0.910607 8.008206 5.338621 35 1 0 -2.250790 8.921370 4.100298 36 1 0 -2.742010 7.099469 8.960354 37 1 0 -0.983605 6.906536 10.478110 38 1 0 0.701862 5.904268 11.976267 39 1 0 3.173596 4.976653 8.582663 40 1 0 1.462476 5.959341 7.074967 41 1 0 1.963015 8.752357 2.448780 42 1 0 0.488969 10.996960 -0.899657 43 1 0 -1.595681 11.544221 0.421777 44 1 0 -0.966116 11.065668 4.823203 45 1 0 -0.324616 10.071679 6.147514 46 1 0 -0.461429 6.479598 3.636303 47 1 0 -2.238071 6.448318 3.586523 48 1 0 -1.328908 7.383163 2.382550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864232 0.000000 3 F 8.733104 5.428644 0.000000 4 O 4.635403 4.239392 4.785612 0.000000 5 N 5.393481 3.920958 5.500706 2.796556 0.000000 6 N 5.838302 5.213130 6.137871 3.043766 1.348691 7 N 7.582694 5.393468 5.327486 4.326693 2.190163 8 N 2.554919 5.224865 7.419566 2.754037 4.300436 9 N 9.355581 12.633633 13.100924 8.972294 10.013195 10 C 7.129426 5.889210 5.992070 3.938774 2.076761 11 C 6.571748 4.087131 4.971961 3.668228 1.348109 12 C 4.053760 3.015557 5.780521 2.424054 1.438170 13 C 4.016301 2.882139 4.876732 1.400714 2.470770 14 C 2.850379 2.983462 5.903706 2.437688 3.827626 15 C 3.745138 3.809467 5.661086 2.928744 5.016119 16 C 1.739042 4.190016 7.179654 2.931369 4.221063 17 C 1.716562 6.278954 9.534275 4.965625 5.831428 18 C 2.543362 6.297341 8.779883 4.057049 5.236716 19 C 8.189766 11.510971 12.200355 7.932339 9.008501 20 C 3.981869 7.574891 9.461165 4.720297 5.919036 21 C 4.704469 8.651471 10.794041 6.030888 6.884709 22 C 6.078557 9.876345 11.579720 6.912087 7.784740 23 C 6.764118 10.152736 11.168866 6.719861 7.843871 24 C 6.289981 9.255274 9.883966 5.571349 7.007061 25 C 4.972728 7.938949 8.960600 4.440660 5.998048 26 C 5.247323 2.379052 3.625400 2.349968 2.985483 27 C 6.422746 3.629743 2.350005 2.636663 3.581647 28 C 7.600134 4.087296 1.341356 4.023536 4.594052 29 C 7.835904 3.621490 2.352051 4.934769 5.084802 30 C 6.908130 2.348022 3.611057 4.787698 4.681645 31 C 5.575246 1.357955 4.070969 3.677109 3.673834 32 H 7.899979 6.962756 6.645866 4.665104 3.118336 33 H 6.784295 3.492988 4.684460 4.141896 2.136723 34 H 4.131932 4.777600 5.740661 0.974870 3.120950 35 H 2.848800 2.256506 6.239812 3.357768 4.123804 36 H 2.454867 7.189672 10.613529 6.027800 6.751256 37 H 4.430303 8.649519 11.312849 6.528110 7.124239 38 H 6.783527 10.735309 12.617151 7.930766 8.623164 39 H 7.116168 9.706943 9.733506 5.767596 7.351729 40 H 4.905997 7.327598 7.972463 3.603370 5.528550 41 H 6.566099 4.516081 2.597019 2.234521 3.670525 42 H 8.875250 4.510982 2.592020 5.978592 6.048008 43 H 7.343109 2.557700 4.511990 5.757631 5.425767 44 H 4.147256 2.310346 6.075956 3.361127 2.076670 45 H 3.447017 3.824459 6.738907 2.745767 2.037296 46 H 4.227809 4.648478 5.551534 2.575361 5.108348 47 H 3.523425 4.388821 6.639202 3.918416 5.933107 48 H 4.643043 3.487123 4.936368 3.313149 5.221183 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328269 6.299637 0.000000 9 N 8.971661 10.982973 7.627027 0.000000 10 C 1.321009 1.357890 5.594323 9.664713 0.000000 11 C 2.205725 1.317773 5.568731 11.132161 2.082089 12 C 2.418199 3.591944 3.338371 9.966910 3.454965 13 C 3.272239 4.321675 2.944605 9.959681 4.223032 14 C 4.572723 5.829158 2.471358 10.035158 5.664138 15 C 5.680243 6.807319 3.163603 10.343560 6.673967 16 C 4.636077 6.352273 1.302437 8.888767 5.892720 17 C 5.883939 7.934873 2.304442 7.768568 7.203118 18 C 5.085683 7.222070 1.375637 6.865750 6.376245 19 C 8.029775 10.111228 6.475306 1.168766 8.814716 20 C 5.438469 7.669956 2.454151 5.398988 6.630536 21 C 6.311771 8.576645 3.722666 4.838423 7.466535 22 C 7.026177 9.268070 4.866288 3.514997 8.056678 23 C 6.974415 9.138567 5.077314 2.599057 7.889901 24 C 6.187602 8.285968 4.238431 3.518981 7.094662 25 C 5.370350 7.512666 2.857829 4.842403 6.425013 26 C 4.015886 4.260290 4.406478 11.292242 4.595118 27 C 4.357073 4.244873 5.177645 11.458735 4.643421 28 C 5.440973 4.805700 6.533492 12.772605 5.489541 29 C 6.146184 5.338981 7.199741 13.859800 6.209461 30 C 5.909854 5.347038 6.670753 13.731417 6.172811 31 C 4.915229 4.833728 5.335829 12.511948 5.420271 32 H 2.098682 2.148337 6.199045 9.308516 1.081124 33 H 3.233184 2.146560 6.076032 12.095165 3.142761 34 H 3.103409 4.807715 1.935351 8.110777 4.177537 35 H 5.074619 6.119504 3.319212 10.937616 6.123034 36 H 6.743365 8.828269 3.347062 7.724387 8.052050 37 H 6.665526 8.909361 4.061626 5.644672 7.859984 38 H 7.842288 10.073575 5.828042 3.489051 8.844105 39 H 6.476510 8.428180 4.882378 3.496871 7.244918 40 H 5.004868 7.012846 2.507125 5.660647 6.024917 41 H 4.118079 4.243443 4.925905 10.649586 4.387918 42 H 7.088761 6.052740 8.276941 14.860393 7.027206 43 H 6.714937 6.067160 7.428424 14.642689 6.969646 44 H 3.253439 3.987899 4.073977 10.914599 4.125935 45 H 2.493471 4.192337 2.732575 9.157530 3.735583 46 H 5.545496 6.777843 2.968448 9.601070 6.505877 47 H 6.584105 7.818508 3.477175 10.546898 7.646989 48 H 6.031405 6.808011 4.165095 11.291276 6.877417 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304442 1.554897 0.000000 14 C 4.747903 2.550072 1.563650 0.000000 15 C 5.799668 3.915480 2.550960 1.532837 0.000000 16 C 5.398534 2.952474 2.506674 1.501469 2.481876 17 C 7.140297 4.729154 4.785248 3.914215 4.696060 18 C 6.566797 4.325365 4.233835 3.664272 4.352010 19 C 10.170905 8.883531 8.870176 8.898480 9.238628 20 C 7.241262 5.291112 5.235093 4.919509 5.471352 21 C 8.213404 6.310833 6.468208 6.131617 6.771507 22 C 9.070800 7.388516 7.531326 7.326625 7.879229 23 C 9.064154 7.594350 7.571029 7.521883 7.912247 24 C 8.188561 6.769510 6.549067 6.575174 6.837726 25 C 7.234420 5.578589 5.298881 5.214866 5.530134 26 C 3.193667 2.500477 1.520111 2.535430 3.005837 27 C 3.505115 3.549052 2.527361 3.634941 3.696356 28 C 4.156079 4.682146 3.803578 4.789654 4.712298 29 C 4.520898 5.038526 4.344057 5.137999 5.153564 30 C 4.277718 4.361766 3.843309 4.427350 4.681203 31 C 3.628493 3.091630 2.556932 3.118307 3.634334 32 H 3.125424 4.440466 5.149378 6.560967 7.512608 33 H 1.080964 2.858907 3.495271 4.821332 5.815006 34 H 4.215047 2.624916 1.921616 2.517551 3.105784 35 H 4.912246 2.757047 2.171604 1.093879 2.160373 36 H 8.063932 5.684462 5.844616 4.953082 5.701256 37 H 8.461075 6.448613 6.752709 6.297297 7.059282 38 H 9.903887 8.242479 8.490868 8.261780 8.867059 39 H 8.437665 7.242856 6.900348 7.053272 7.172476 40 H 6.697820 5.112160 4.591839 4.584403 4.739029 41 H 3.752582 3.784729 2.716775 3.877876 3.845732 42 H 5.346222 6.082844 5.428265 6.192956 6.127376 43 H 4.970921 5.045139 4.692797 5.099409 5.394466 44 H 2.759416 1.091476 2.191806 2.837803 4.246128 45 H 3.315832 1.091663 2.183758 2.738530 4.175301 46 H 5.931424 4.199258 2.760674 2.162456 1.092018 47 H 6.775612 4.719225 3.508385 2.175913 1.093365 48 H 5.770933 4.236009 2.811574 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227152 1.371367 0.000000 19 C 7.729404 6.613806 5.697005 0.000000 20 C 3.589497 2.535896 1.466912 4.230235 0.000000 21 C 4.716716 3.035291 2.501086 3.718919 1.401970 22 C 5.971268 4.412369 3.772087 2.452439 2.423555 23 C 6.315912 5.208371 4.266733 1.430294 2.799945 24 C 5.529649 4.940362 3.758785 2.454167 2.423155 25 C 4.145873 3.758151 2.480776 3.721213 1.401720 26 C 3.850967 6.218337 5.724591 10.232403 6.719654 27 C 4.874095 7.224614 6.535332 10.465947 7.335739 28 C 6.135487 8.524805 7.894795 11.802060 8.721279 29 C 6.577681 8.974852 8.533229 12.848991 9.512161 30 C 5.862153 8.191702 7.934913 12.668114 9.052208 31 C 4.509297 6.818829 6.572952 11.426572 7.716728 32 H 6.666099 7.781038 6.865191 8.554976 6.899585 33 H 5.689438 7.583797 7.137595 11.105823 7.960642 34 H 2.466969 4.186287 3.162118 7.043711 3.747573 35 H 2.120461 4.265974 4.329913 9.787315 5.693263 36 H 3.493605 1.080798 2.212816 6.609938 2.938547 37 H 4.822855 2.750421 2.726364 4.587236 2.160746 38 H 6.864154 5.083296 4.650564 2.668745 3.409640 39 H 6.173748 5.880481 4.631049 2.672238 3.408908 40 H 3.759150 4.020370 2.676333 4.599035 2.149702 41 H 4.895918 7.126644 6.261039 9.700361 6.873242 42 H 7.646493 10.046879 9.614011 13.866412 10.585832 43 H 6.503870 8.747582 8.633288 13.561102 9.826182 44 H 3.391142 5.110812 4.976079 9.816558 6.080053 45 H 2.538494 3.851681 3.471629 8.058712 4.408692 46 H 2.756599 4.809076 4.181347 8.533374 5.063951 47 H 2.706570 4.537249 4.425161 9.433867 5.599572 48 H 3.435129 5.729191 5.403293 10.203406 6.511415 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788944 2.426206 1.401181 0.000000 25 C 2.415477 2.790285 2.412741 1.386619 0.000000 26 C 7.977105 9.013408 8.974383 7.877815 6.674475 27 C 8.648677 9.548217 9.309240 8.102452 7.029024 28 C 10.035087 10.933567 10.671082 9.444703 8.397127 29 C 10.789659 11.789214 11.654586 10.482875 9.352271 30 C 10.266628 11.368516 11.397031 10.317682 9.095497 31 C 8.908547 10.036222 10.125481 9.095938 7.839815 32 H 7.636646 8.050652 7.777685 7.043791 6.575415 33 H 8.968421 9.908992 9.950981 9.049742 8.015543 34 H 5.061414 5.945829 5.793692 4.687231 3.507639 35 H 6.794971 8.062342 8.387418 7.527303 6.153482 36 H 2.941081 4.260853 5.276679 5.282373 4.283404 37 H 1.085933 2.137057 3.392376 3.874551 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875521 39 H 3.874240 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875017 3.398654 2.147649 1.084777 41 H 8.202674 8.986066 8.615171 7.357546 6.387466 42 H 11.868855 12.856276 12.692990 11.502032 10.394436 43 H 10.994142 12.148876 12.261141 11.227702 9.972170 44 H 7.022294 8.176199 8.500347 7.740275 6.513375 45 H 5.323038 6.427606 6.747943 6.051592 4.866331 46 H 6.429034 7.407152 7.270186 6.100304 4.873209 47 H 6.816234 7.962950 8.093385 7.106231 5.795614 48 H 7.825882 8.918773 8.901083 7.775225 6.498295 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571804 5.487229 6.306096 7.116033 7.182090 33 H 2.989436 3.377180 3.751267 3.807333 3.456368 34 H 3.193784 3.607897 4.995354 5.875804 5.633260 35 H 2.757313 4.045234 5.007573 5.056804 4.096118 36 H 7.272403 8.299882 9.595421 10.015304 9.187547 37 H 8.271277 9.084056 10.456171 11.095480 10.447744 38 H 9.987241 10.564907 11.950598 12.776951 12.312076 39 H 8.110985 8.150705 9.439014 10.570643 10.547369 40 H 5.866969 6.110163 7.457112 8.459672 8.291584 41 H 2.145091 1.082991 2.151098 3.407640 3.872056 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711091 3.937639 4.861629 4.910541 3.989973 45 H 3.451617 4.469066 5.685091 6.099251 5.399206 46 H 3.329326 3.690759 4.799104 5.505098 5.269600 47 H 4.014938 4.757334 5.694850 6.019825 5.451261 48 H 2.667956 3.212434 3.980559 4.301665 3.905927 31 32 33 34 35 31 C 0.000000 32 H 6.463092 0.000000 33 H 3.022551 4.157387 0.000000 34 H 4.431274 4.800302 4.800440 0.000000 35 H 2.815106 7.094841 4.787311 3.515927 0.000000 36 H 7.816901 8.576531 8.518334 5.223444 5.213517 37 H 9.067344 8.098703 9.156790 5.587134 6.807481 38 H 10.965928 8.791704 10.750209 6.966238 8.935992 39 H 9.402630 7.104377 9.316039 4.983497 8.066991 40 H 7.092833 6.251057 7.429739 2.741770 5.604517 41 H 3.370407 5.086015 3.914646 3.164254 4.529043 42 H 3.392303 7.889219 4.569512 6.930118 6.067446 43 H 2.136292 7.998555 4.032709 6.554406 4.565089 44 H 2.767151 5.160413 2.733437 3.624337 2.602114 45 H 4.082683 4.580758 3.813215 2.537322 3.037178 46 H 4.264745 7.234200 6.100420 2.667773 3.062574 47 H 4.444908 8.479143 6.765171 3.926483 2.525889 48 H 3.092665 7.761399 5.618149 3.760912 2.483265 36 37 38 39 40 36 H 0.000000 37 H 2.330836 0.000000 38 H 4.731225 2.467755 0.000000 39 H 6.296300 4.959786 4.299591 0.000000 40 H 4.746817 4.296728 4.960273 2.483295 0.000000 41 H 8.201823 8.749844 10.023728 7.303833 5.427069 42 H 11.083748 12.180050 13.848114 11.548407 9.482613 43 H 9.694183 11.091104 13.061164 11.509953 9.209133 44 H 6.000046 7.019734 8.977111 8.267216 6.086302 45 H 4.752883 5.404300 7.238462 6.642795 4.578776 46 H 5.825016 6.874974 8.440335 6.319710 3.974480 47 H 5.436545 7.019803 8.906571 7.510883 5.109050 48 H 6.733859 8.116927 9.917186 8.031515 5.642506 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423697 5.905347 4.471903 0.000000 45 H 4.544721 7.154067 6.047152 1.775763 0.000000 46 H 3.528962 6.471843 6.104925 4.763978 4.384968 47 H 4.924650 6.946416 6.032952 4.946430 4.832052 48 H 3.565927 5.209326 4.607624 4.432747 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342919 0.0740232 0.0660831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0484564838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9940906433 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001111 -0.000008797 0.000004931 2 9 -0.000000666 -0.000000985 0.000000628 3 9 -0.000000610 0.000001492 0.000001880 4 8 -0.000002159 -0.000004924 0.000001847 5 7 -0.000002446 -0.000000022 0.000000616 6 7 -0.000000115 -0.000001444 0.000000817 7 7 -0.000002860 -0.000000036 0.000000864 8 7 0.000002086 -0.000001395 -0.000000605 9 7 -0.009858242 0.005780285 -0.008823688 10 6 -0.000000411 0.000000732 0.000001436 11 6 -0.000000456 0.000002454 0.000000223 12 6 0.000000635 0.000000202 0.000000207 13 6 0.000002672 -0.000000028 -0.000000598 14 6 -0.000000185 -0.000001849 -0.000002394 15 6 -0.000002483 -0.000001385 -0.000000374 16 6 0.000007888 -0.000001331 -0.000000027 17 6 -0.000007206 0.000004059 0.000001523 18 6 0.000011256 -0.000004765 0.000000837 19 6 0.009591770 -0.005624156 0.008587548 20 6 -0.000025826 0.000014199 -0.000023418 21 6 0.000019593 -0.000018901 0.000041627 22 6 -0.000128734 0.000059480 0.000057341 23 6 0.000314377 -0.000184301 0.000283023 24 6 0.000024372 0.000002748 -0.000151469 25 6 0.000042317 -0.000017190 0.000014980 26 6 0.000000149 0.000000447 -0.000000505 27 6 0.000000946 0.000000182 0.000000659 28 6 0.000002727 0.000000308 -0.000000679 29 6 0.000000289 0.000000542 0.000000335 30 6 0.000000652 -0.000000107 -0.000000177 31 6 0.000000740 -0.000000357 -0.000000644 32 1 -0.000001260 0.000001174 0.000001253 33 1 -0.000000759 0.000000595 0.000000499 34 1 0.000003383 0.000005066 -0.000002208 35 1 0.000001759 0.000002581 0.000001123 36 1 -0.000001425 -0.000000390 0.000000077 37 1 0.000002502 -0.000003653 0.000003483 38 1 0.000001932 -0.000001304 -0.000005214 39 1 -0.000003594 0.000002131 0.000004367 40 1 0.000004459 -0.000002135 0.000001947 41 1 0.000000971 0.000000921 0.000000107 42 1 0.000000864 0.000000560 0.000000312 43 1 0.000000379 -0.000000228 -0.000000226 44 1 -0.000000572 -0.000000636 -0.000001298 45 1 -0.000001083 0.000001193 0.000000577 46 1 0.000001122 -0.000000165 -0.000000496 47 1 0.000001024 -0.000000914 -0.000001421 48 1 0.000001340 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858242 RMS 0.001679327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437817 RMS 0.000895794 Search for a local minimum. Step number 267 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313806 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86053 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08913 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10448 -0.00000 0.00000 -0.00000 -0.00000 -3.10448 D5 1.19003 -0.00000 0.00000 -0.00001 -0.00001 1.19002 D6 -0.92804 -0.00000 0.00000 -0.00001 -0.00001 -0.92806 D7 -3.03154 -0.00000 0.00000 -0.00001 -0.00001 -3.03155 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58751 0.00000 0.00000 0.00000 0.00000 -1.58751 D15 2.55551 0.00000 0.00000 0.00000 0.00000 2.55552 D16 0.50325 0.00000 0.00000 0.00000 0.00000 0.50325 D17 1.42477 0.00000 0.00000 0.00000 0.00000 1.42478 D18 -0.71538 0.00000 0.00000 0.00000 0.00000 -0.71538 D19 -2.76765 0.00000 0.00000 0.00000 0.00000 -2.76765 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13239 0.00000 0.00000 0.00000 0.00000 3.13239 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96865 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D43 -1.02289 -0.00000 0.00000 -0.00000 -0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99816 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12083 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33721 0.00000 0.00000 0.00001 0.00001 2.33722 D64 -0.80210 0.00000 0.00000 0.00001 0.00001 -0.80210 D65 -1.81425 0.00000 0.00000 0.00002 0.00002 -1.81423 D66 1.32962 0.00000 0.00000 0.00001 0.00001 1.32964 D67 0.27464 0.00000 0.00000 0.00001 0.00001 0.27466 D68 -2.86467 0.00000 0.00000 0.00001 0.00001 -2.86466 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84768 0.00000 0.00000 0.00002 0.00002 2.84769 D74 -0.29338 0.00000 0.00000 0.00002 0.00002 -0.29336 D75 -0.30865 0.00000 0.00000 0.00002 0.00002 -0.30864 D76 2.83348 0.00000 0.00000 0.00002 0.00002 2.83349 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033041 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998007 7.961120 6.676824 2 9 0 -2.063411 10.764429 2.813091 3 9 0 2.428185 9.543232 0.019456 4 8 0 1.047376 8.399071 4.456390 5 7 0 1.089255 11.115998 5.117640 6 7 0 2.052160 10.814309 6.012498 7 7 0 2.795834 12.356066 4.528894 8 7 0 -0.522279 7.365014 6.469300 9 7 0 3.799467 4.343654 11.942501 10 6 0 3.049208 11.586012 5.618245 11 6 0 1.553848 12.025578 4.237743 12 6 0 -0.155844 10.396244 5.119414 13 6 0 -0.093575 9.161745 4.176100 14 6 0 -1.385961 8.298995 4.350491 15 6 0 -1.354216 7.072942 3.431047 16 6 0 -1.511470 7.857979 5.780234 17 6 0 -2.202916 7.294801 8.044444 18 6 0 -0.884966 7.047020 7.757597 19 6 0 3.019528 4.800960 11.244337 20 6 0 0.116446 6.480653 8.667619 21 6 0 -0.086191 6.463835 10.054840 22 6 0 0.860575 5.912066 10.902944 23 6 0 2.040294 5.370633 10.372398 24 6 0 2.258072 5.393267 8.988224 25 6 0 1.302632 5.944136 8.147876 26 6 0 0.035817 9.647296 2.741446 27 6 0 1.180434 9.352301 2.001668 28 6 0 1.317453 9.841201 0.709900 29 6 0 0.344306 10.630043 0.111231 30 6 0 -0.802750 10.931988 0.839291 31 6 0 -0.936546 10.439946 2.128305 32 1 0 3.994647 11.598091 6.142486 33 1 0 0.957864 12.408540 3.421271 34 1 0 0.911097 8.008019 5.338921 35 1 0 -2.250481 8.920984 4.100879 36 1 0 -2.741278 7.098998 8.960936 37 1 0 -0.982865 6.906178 10.478572 38 1 0 0.702653 5.904056 11.976662 39 1 0 3.174477 4.976627 8.582596 40 1 0 1.463167 5.959221 7.075152 41 1 0 1.963193 8.752248 2.448986 42 1 0 0.488682 10.996774 -0.899298 43 1 0 -1.595881 11.543885 0.422334 44 1 0 -0.965879 11.065356 4.823688 45 1 0 -0.324201 10.071402 6.147939 46 1 0 -0.461011 6.479320 3.636717 47 1 0 -2.237655 6.447932 3.587081 48 1 0 -1.328646 7.382846 2.383045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864200 0.000000 3 F 8.733109 5.428642 0.000000 4 O 4.635435 4.239380 4.785616 0.000000 5 N 5.393517 3.920951 5.500710 2.796552 0.000000 6 N 5.838339 5.213120 6.137881 3.043754 1.348693 7 N 7.582726 5.393472 5.327498 4.326681 2.190160 8 N 2.554924 5.224842 7.419594 2.754070 4.300455 9 N 9.328401 12.607371 13.079565 8.947752 9.989425 10 C 7.129463 5.889207 5.992083 3.938761 2.076760 11 C 6.571782 4.087138 4.971967 3.668225 1.348110 12 C 4.053794 3.015543 5.780520 2.424055 1.438166 13 C 4.016322 2.882124 4.876730 1.400716 2.470767 14 C 2.850382 2.983438 5.903703 2.437695 3.827626 15 C 3.745127 3.809449 5.661082 2.928752 5.016119 16 C 1.739053 4.189992 7.179661 2.931388 4.221077 17 C 1.716548 6.278920 9.534306 4.965677 5.831477 18 C 2.543343 6.297302 8.779913 4.057087 5.236746 19 C 8.188988 11.510219 12.199869 7.931709 9.007890 20 C 3.981818 7.574828 9.461197 4.720319 5.919049 21 C 4.704416 8.651441 10.794152 6.030983 6.884783 22 C 6.078435 9.876277 11.579857 6.912175 7.784790 23 C 6.764050 10.152662 11.168905 6.719856 7.843862 24 C 6.289897 9.255099 9.883823 5.571191 7.006940 25 C 4.972697 7.938854 8.960557 4.440600 5.998001 26 C 5.247330 2.379050 3.625395 2.349968 2.985485 27 C 6.422759 3.629744 2.350001 2.636667 3.581651 28 C 7.600137 4.087297 1.341352 4.023539 4.594057 29 C 7.835893 3.621492 2.352049 4.934770 5.084805 30 C 6.908111 2.348026 3.611055 4.787696 4.681646 31 C 5.575233 1.357956 4.070965 3.677104 3.673833 32 H 7.900018 6.962753 6.645881 4.665089 3.118336 33 H 6.784326 3.493005 4.684461 4.141899 2.136725 34 H 4.131982 4.777584 5.740657 0.974861 3.120936 35 H 2.848794 2.256475 6.239801 3.357773 4.123800 36 H 2.454859 7.189638 10.613562 6.027854 6.751311 37 H 4.430236 8.649467 11.312932 6.528192 7.124315 38 H 6.783413 10.735240 12.617284 7.930853 8.623224 39 H 7.116090 9.706767 9.733356 5.767431 7.351595 40 H 4.905949 7.327478 7.972405 3.603285 5.528473 41 H 6.566126 4.516081 2.597016 2.234530 3.670532 42 H 8.875236 4.510986 2.592019 5.978594 6.048012 43 H 7.343079 2.557705 4.511988 5.757627 5.425767 44 H 4.147281 2.310332 6.075951 3.361128 2.076668 45 H 3.447064 3.824441 6.738909 2.745770 2.037291 46 H 4.227805 4.648463 5.551540 2.575371 5.108351 47 H 3.523406 4.388800 6.639194 3.918427 5.933109 48 H 4.643028 3.487108 4.936355 3.313148 5.221177 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328284 6.299654 0.000000 9 N 8.949156 10.962098 7.600134 0.000000 10 C 1.321009 1.357891 5.594340 9.644213 0.000000 11 C 2.205730 1.317770 5.568753 11.109368 2.082092 12 C 2.418194 3.591938 3.338386 9.941471 3.454959 13 C 3.272232 4.321670 2.944622 9.934121 4.223025 14 C 4.572718 5.829156 2.471360 10.008596 5.664133 15 C 5.680238 6.807318 3.163606 10.317669 6.673963 16 C 4.636086 6.352283 1.302430 8.861719 5.892729 17 C 5.883996 7.934922 2.304462 7.741622 7.203176 18 C 5.085720 7.222103 1.375635 6.838531 6.376284 19 C 8.029216 10.110729 6.474546 1.142307 8.814234 20 C 5.438496 7.669983 2.454113 5.371802 6.630571 21 C 6.311870 8.576743 3.722686 4.812147 7.466646 22 C 7.026260 9.268165 4.866266 3.489653 8.056788 23 C 6.974415 9.138580 5.077254 2.571886 7.889918 24 C 6.187491 8.285854 4.238292 3.493614 7.094558 25 C 5.370309 7.512624 2.857763 4.816109 6.424977 26 C 4.015886 4.260293 4.406493 11.267346 4.595119 27 C 4.357078 4.244878 5.177671 11.435298 4.643427 28 C 5.440982 4.805713 6.533515 12.749696 5.489554 29 C 6.146192 5.338998 7.199752 13.836032 6.209475 30 C 5.909858 5.347052 6.670754 13.706487 6.172822 31 C 4.915228 4.833736 5.335828 12.486514 5.420276 32 H 2.098682 2.148339 6.199061 9.290055 1.081124 33 H 3.233189 2.146558 6.076056 12.071804 3.142764 34 H 3.103384 4.807690 1.935402 8.085637 4.177508 35 H 5.074612 6.119499 3.319208 10.910768 6.123028 36 H 6.743432 8.828327 3.347083 7.698245 8.052118 37 H 6.665635 8.909462 4.061641 5.619636 7.860104 38 H 7.842386 10.073683 5.828027 3.467892 8.844231 39 H 6.476383 8.428048 4.882256 3.475662 7.244795 40 H 5.004800 7.012778 2.507051 5.635551 6.024855 41 H 4.118085 4.243444 4.925944 10.627061 4.387922 42 H 7.088771 6.052759 8.276953 14.837018 7.027223 43 H 6.714940 6.067177 7.428418 14.617365 6.969658 44 H 3.253437 3.987896 4.073984 10.888861 4.125934 45 H 2.493461 4.192327 2.732589 9.131740 3.735573 46 H 5.545493 6.777843 2.968457 9.575948 6.505874 47 H 6.584103 7.818508 3.477175 10.520831 7.646987 48 H 6.031394 6.808004 4.165097 11.265764 6.877408 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304443 1.554898 0.000000 14 C 4.747906 2.550075 1.563653 0.000000 15 C 5.799672 3.915484 2.550964 1.532837 0.000000 16 C 5.398550 2.952490 2.506687 1.501470 2.481872 17 C 7.140343 4.729192 4.785278 3.914219 4.696056 18 C 6.566828 4.325382 4.233850 3.664261 4.352000 19 C 10.170334 8.882842 8.869489 8.897735 9.237913 20 C 7.241279 5.291102 5.235084 4.919470 5.471319 21 C 8.213485 6.310873 6.468258 6.131624 6.771523 22 C 9.070864 7.388517 7.531351 7.326595 7.879224 23 C 9.064155 7.594315 7.570999 7.521827 7.912199 24 C 8.188440 6.769377 6.548909 6.575013 6.837554 25 C 7.234375 5.578530 5.298812 5.214789 5.530056 26 C 3.193673 2.500478 1.520110 2.535428 3.005834 27 C 3.505122 3.549056 2.527363 3.634943 3.696357 28 C 4.156088 4.682146 3.803578 4.789651 4.712294 29 C 4.520909 5.038523 4.344054 5.137990 5.153555 30 C 4.277729 4.361761 3.843303 4.427337 4.681191 31 C 3.628502 3.091624 2.556924 3.118294 3.634322 32 H 3.125426 4.440460 5.149370 6.560962 7.512603 33 H 1.080964 2.858910 3.495278 4.821341 5.815016 34 H 4.215033 2.624912 1.921614 2.517565 3.105799 35 H 4.912245 2.757047 2.171604 1.093879 2.160376 36 H 8.063985 5.684504 5.844648 4.953088 5.701253 37 H 8.461154 6.448651 6.752746 6.297285 7.059271 38 H 9.903961 8.242489 8.490895 8.261751 8.867048 39 H 8.437530 7.242715 6.900188 7.053116 7.172311 40 H 6.697746 5.112072 4.591743 4.584304 4.738936 41 H 3.752587 3.784737 2.716783 3.877885 3.845740 42 H 5.346233 6.082840 5.428261 6.192946 6.127366 43 H 4.970933 5.045131 4.692790 5.099392 5.394450 44 H 2.759417 1.091476 2.191807 2.837805 4.246130 45 H 3.315829 1.091664 2.183761 2.738536 4.175308 46 H 5.931431 4.199263 2.760679 2.162458 1.092018 47 H 6.775617 4.719232 3.508390 2.175916 1.093366 48 H 5.770931 4.236007 2.811571 2.171050 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227134 1.371375 0.000000 19 C 7.728630 6.613053 5.696245 0.000000 20 C 3.589447 2.535868 1.466880 4.229506 0.000000 21 C 4.716706 3.035246 2.501094 3.718272 1.402044 22 C 5.971209 4.412251 3.772034 2.451975 2.423571 23 C 6.315844 5.208322 4.266685 1.429582 2.799929 24 C 5.529507 4.940340 3.758727 2.453709 2.423170 25 C 4.145804 3.758172 2.480777 3.720572 1.401791 26 C 3.850972 6.218356 5.724600 10.231748 6.719647 27 C 4.874106 7.224646 6.535359 10.465367 7.335758 28 C 6.135492 8.524828 7.894817 11.801503 8.721296 29 C 6.577678 8.974857 8.533234 12.848388 9.512158 30 C 5.862143 8.191692 7.934903 12.667450 9.052183 31 C 4.509288 6.818822 6.572940 11.425880 7.716698 32 H 6.666107 7.781101 6.865235 8.554574 6.899631 33 H 5.689457 7.583837 7.137622 11.105228 7.960653 34 H 2.467002 4.186360 3.162176 7.043057 3.747606 35 H 2.120460 4.265964 4.329892 9.786551 5.693213 36 H 3.493615 1.080800 2.212831 6.609219 2.938532 37 H 4.822834 2.750369 2.726376 4.586664 2.160812 38 H 6.864101 5.083192 4.650528 2.668526 3.409673 39 H 6.173615 5.880467 4.631007 2.672028 3.408940 40 H 3.759063 4.020381 2.676334 4.598471 2.149767 41 H 4.895939 7.126694 6.261084 9.699831 6.873283 42 H 7.646488 10.046881 9.614016 13.865827 10.585830 43 H 6.503855 8.747558 8.633266 13.560413 9.826145 44 H 3.391153 5.110833 4.976082 9.815847 6.080028 45 H 2.538515 3.851729 3.471649 8.058000 4.408678 46 H 2.756597 4.809085 4.181348 8.532697 5.063934 47 H 2.706566 4.537233 4.425142 9.433137 5.599530 48 H 3.435123 5.729184 5.403281 10.202708 6.511384 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789149 2.426582 1.401383 0.000000 25 C 2.415662 2.790492 2.412788 1.386545 0.000000 26 C 7.977157 9.013447 8.974363 7.877653 6.674406 27 C 8.648766 9.548312 9.309251 8.102298 7.028968 28 C 10.035175 10.933664 10.671099 9.444551 8.397073 29 C 10.789717 11.789272 11.654584 10.482716 9.352207 30 C 10.266654 11.368526 11.397003 10.317517 9.095422 31 C 8.908564 10.036217 10.125442 9.095771 7.839736 32 H 7.636775 8.050792 7.777716 7.043703 6.575389 33 H 8.968489 9.909040 9.950977 9.049616 8.015496 34 H 5.061519 5.945917 5.793684 4.687077 3.507584 35 H 6.794953 8.062280 8.387353 7.527150 6.153407 36 H 2.941011 4.260698 5.276637 5.282401 4.283454 37 H 1.085928 2.136966 3.392442 3.874752 3.403111 38 H 2.151518 1.085299 2.155804 3.407491 3.875717 39 H 3.874434 3.407815 2.155226 1.085321 2.151479 40 H 3.396127 3.875220 3.398726 2.147562 1.084775 41 H 8.202794 8.986202 8.615203 7.357401 6.387424 42 H 11.868915 12.856340 12.692993 11.501875 10.394374 43 H 10.994146 12.148859 12.261100 11.227535 9.972090 44 H 7.022307 8.176166 8.500301 7.740143 6.513314 45 H 5.323069 6.427585 6.747897 6.051471 4.866278 46 H 6.429077 7.407187 7.270152 6.100127 4.873132 47 H 6.816228 7.962917 8.093328 7.106070 5.795541 48 H 7.825900 8.918777 8.901040 7.775048 6.498214 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571804 5.487234 6.306110 7.116049 7.182101 33 H 2.989448 3.377189 3.751275 3.807345 3.456384 34 H 3.193778 3.607893 4.995350 5.875798 5.633252 35 H 2.757307 4.045231 5.007563 5.056787 4.096097 36 H 7.272423 8.299916 9.595446 10.015308 9.187536 37 H 8.271309 9.084123 10.456232 11.095509 10.447742 38 H 9.987279 10.564998 11.950692 12.777004 12.312082 39 H 8.110818 8.150543 9.438855 10.570479 10.547200 40 H 5.866876 6.110088 7.457040 8.459588 8.291486 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711092 3.937640 4.861626 4.910533 3.989964 45 H 3.451619 4.469071 5.685094 6.099248 5.399199 46 H 3.329327 3.690765 4.799108 5.505097 5.269595 47 H 4.014935 4.757333 5.694843 6.019809 5.451243 48 H 2.667948 3.212427 3.980548 4.301651 3.905912 31 32 33 34 35 31 C 0.000000 32 H 6.463096 0.000000 33 H 3.022568 4.157389 0.000000 34 H 4.431265 4.800272 4.800432 0.000000 35 H 2.815087 7.094834 4.787315 3.515939 0.000000 36 H 7.816895 8.576606 8.518379 5.223519 5.213509 37 H 9.067338 8.098846 9.156851 5.587232 6.807442 38 H 10.965921 8.791864 10.750263 6.966328 8.935929 39 H 9.402459 7.104267 9.315899 4.983338 8.066840 40 H 7.092729 6.251008 7.429662 2.741688 5.604420 41 H 3.370408 5.086017 3.914652 3.164255 4.529047 42 H 3.392302 7.889239 4.569522 6.930113 6.067428 43 H 2.136292 7.998568 4.032725 6.554397 4.565063 44 H 2.767144 5.160412 2.733442 3.624336 2.602111 45 H 4.082677 4.580748 3.813216 2.537325 3.037182 46 H 4.264739 7.234195 6.100432 2.667789 3.062576 47 H 4.444894 8.479140 6.765181 3.926506 2.525894 48 H 3.092652 7.761387 5.618153 3.760917 2.483265 36 37 38 39 40 36 H 0.000000 37 H 2.330754 0.000000 38 H 4.731083 2.467690 0.000000 39 H 6.296328 4.959978 4.299968 0.000000 40 H 4.746854 4.296867 4.960466 2.483236 0.000000 41 H 8.201877 8.749942 10.023861 7.303677 5.427010 42 H 11.083750 12.180080 13.848174 11.548246 9.482532 43 H 9.694157 11.091080 13.061143 11.509782 9.209030 44 H 6.000072 7.019741 8.977085 8.267077 6.086211 45 H 4.752936 5.404338 7.238454 6.642668 4.578694 46 H 5.825026 6.874992 8.440363 6.319539 3.974393 47 H 5.436529 7.019768 8.906531 7.510732 5.108969 48 H 6.733851 8.116917 9.917182 8.031342 5.642411 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423702 5.905338 4.471891 0.000000 45 H 4.544733 7.154064 6.047143 1.775763 0.000000 46 H 3.528976 6.471842 6.104917 4.763981 4.384975 47 H 4.924658 6.946399 6.032929 4.946434 4.832064 48 H 3.565924 5.209312 4.607608 4.432744 4.734097 46 47 48 46 H 0.000000 47 H 1.777614 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344384 0.0740774 0.0661357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9349132598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8805664752 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002331 0.000007014 -0.000028170 2 9 0.000002194 0.000000904 -0.000004334 3 9 0.000007258 -0.000000175 -0.000003848 4 8 0.000002439 0.000005441 -0.000012336 5 7 0.000004630 0.000002455 0.000001613 6 7 -0.000001273 0.000003354 -0.000004069 7 7 0.000005659 0.000004053 0.000001172 8 7 -0.000005747 0.000011384 0.000003773 9 7 0.035488091 -0.020802457 0.031762930 10 6 -0.000003288 0.000001208 -0.000000892 11 6 -0.000004195 -0.000003143 0.000004428 12 6 -0.000005628 -0.000003663 0.000002056 13 6 -0.000001956 -0.000009394 0.000001758 14 6 0.000001388 -0.000005391 0.000000212 15 6 -0.000000597 0.000004254 -0.000003530 16 6 -0.000023989 0.000007121 -0.000000554 17 6 0.000028160 -0.000008289 -0.000005601 18 6 -0.000042100 0.000008193 -0.000007054 19 6 -0.034531588 0.020245563 -0.030908411 20 6 0.000093145 -0.000049023 0.000083843 21 6 -0.000078696 0.000053402 -0.000152638 22 6 0.000461154 -0.000213825 -0.000206594 23 6 -0.001132902 0.000663587 -0.001017818 24 6 -0.000087425 -0.000008760 0.000546409 25 6 -0.000145216 0.000076275 -0.000052328 26 6 0.000003368 0.000000925 0.000002709 27 6 -0.000000352 0.000002158 -0.000000922 28 6 -0.000005968 0.000002327 0.000004203 29 6 0.000002198 -0.000000055 -0.000000458 30 6 -0.000000403 0.000000363 0.000000147 31 6 -0.000001886 -0.000000147 0.000001175 32 1 -0.000001024 0.000001202 0.000001169 33 1 -0.000000915 -0.000000053 0.000000727 34 1 -0.000005702 -0.000005704 0.000014373 35 1 0.000002281 0.000001126 0.000000963 36 1 0.000003222 -0.000001785 -0.000003906 37 1 -0.000013607 0.000006880 -0.000014436 38 1 -0.000011180 0.000002340 0.000018192 39 1 0.000014688 -0.000004111 -0.000013657 40 1 -0.000014673 0.000006876 -0.000006583 41 1 -0.000000053 0.000000531 0.000001774 42 1 0.000000873 0.000000616 -0.000000003 43 1 0.000000197 -0.000000174 -0.000000377 44 1 0.000000147 -0.000000240 -0.000000878 45 1 -0.000002276 -0.000001809 -0.000001647 46 1 0.000000968 -0.000000300 0.000000715 47 1 0.000001300 0.000000529 0.000000500 48 1 0.000001609 -0.000001587 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488091 RMS 0.006045044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971559 RMS 0.003224572 Search for a local minimum. Step number 268 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96355 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08913 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09500 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10448 0.00000 0.00000 0.00000 0.00000 -3.10448 D5 1.19002 0.00000 0.00000 0.00000 0.00000 1.19002 D6 -0.92806 0.00000 0.00000 0.00000 0.00000 -0.92805 D7 -3.03155 -0.00000 0.00000 -0.00000 -0.00000 -3.03155 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58751 0.00000 0.00000 0.00000 0.00000 -1.58751 D15 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 D16 0.50325 0.00000 0.00000 0.00000 0.00000 0.50325 D17 1.42478 0.00000 0.00000 0.00000 0.00000 1.42478 D18 -0.71538 0.00000 0.00000 0.00000 0.00000 -0.71538 D19 -2.76765 -0.00000 0.00000 -0.00000 -0.00000 -2.76765 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13239 0.00000 0.00000 0.00000 0.00000 3.13239 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96865 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08683 D57 -1.12083 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97842 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33722 0.00000 0.00000 0.00000 0.00000 2.33723 D64 -0.80210 0.00001 0.00000 0.00001 0.00001 -0.80209 D65 -1.81423 0.00000 0.00000 0.00000 0.00000 -1.81423 D66 1.32964 0.00000 0.00000 0.00000 0.00000 1.32964 D67 0.27466 0.00000 0.00000 0.00000 0.00000 0.27466 D68 -2.86466 0.00000 0.00000 0.00000 0.00000 -2.86465 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84769 -0.00000 0.00000 -0.00000 -0.00000 2.84769 D74 -0.29336 -0.00000 0.00000 -0.00000 -0.00000 -0.29336 D75 -0.30864 0.00000 0.00000 0.00000 0.00000 -0.30863 D76 2.83349 0.00000 0.00000 0.00000 0.00000 2.83349 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00322 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998562 7.961574 6.676208 2 9 0 -2.063483 10.764824 2.812497 3 9 0 2.428283 9.543287 0.019280 4 8 0 1.046994 8.399242 4.456091 5 7 0 1.089009 11.116175 5.117331 6 7 0 2.051823 10.814430 6.012266 7 7 0 2.795718 12.356131 4.528715 8 7 0 -0.522860 7.365321 6.468868 9 7 0 3.816960 4.332864 11.959014 10 6 0 3.048952 11.586067 5.618090 11 6 0 1.553732 12.025720 4.237468 12 6 0 -0.156142 10.396503 5.119004 13 6 0 -0.093878 9.161996 4.175701 14 6 0 -1.386333 8.299335 4.349989 15 6 0 -1.354596 7.073278 3.430553 16 6 0 -1.511979 7.858341 5.779725 17 6 0 -2.203587 7.295210 8.043891 18 6 0 -0.885638 7.047349 7.757147 19 6 0 3.019020 4.800795 11.244628 20 6 0 0.115704 6.480919 8.667259 21 6 0 -0.086965 6.464098 10.054401 22 6 0 0.859819 5.912231 10.902546 23 6 0 2.039387 5.370799 10.372186 24 6 0 2.257202 5.393421 8.988222 25 6 0 1.301853 5.944345 8.147684 26 6 0 0.035672 9.647535 2.741056 27 6 0 1.180334 9.352456 2.001382 28 6 0 1.317506 9.841340 0.709624 29 6 0 0.344471 10.630249 0.110862 30 6 0 -0.802629 10.932279 0.838817 31 6 0 -0.936579 10.440253 2.127821 32 1 0 3.994350 11.598086 6.142407 33 1 0 0.957838 12.408715 3.420946 34 1 0 0.910605 8.008202 5.338619 35 1 0 -2.250792 8.921379 4.100304 36 1 0 -2.742020 7.099443 8.960346 37 1 0 -0.983634 6.906486 10.478107 38 1 0 0.701838 5.904231 11.976265 39 1 0 3.173625 4.976719 8.582672 40 1 0 1.462500 5.959394 7.074974 41 1 0 1.963009 8.752349 2.448775 42 1 0 0.488966 10.996964 -0.899655 43 1 0 -1.595679 11.544232 0.421784 44 1 0 -0.966106 11.065669 4.823207 45 1 0 -0.324609 10.071675 6.147515 46 1 0 -0.461446 6.479598 3.636297 47 1 0 -2.238089 6.448329 3.586520 48 1 0 -1.328923 7.383172 2.382548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864241 0.000000 3 F 8.733107 5.428644 0.000000 4 O 4.635407 4.239392 4.785612 0.000000 5 N 5.393500 3.920959 5.500705 2.796557 0.000000 6 N 5.838321 5.213130 6.137866 3.043763 1.348691 7 N 7.582713 5.393468 5.327485 4.326694 2.190163 8 N 2.554918 5.224862 7.419566 2.754035 4.300428 9 N 9.355582 12.633625 13.100922 8.972290 10.013173 10 C 7.129446 5.889209 5.992065 3.938772 2.076761 11 C 6.571767 4.087132 4.971963 3.668231 1.348109 12 C 4.053777 3.015557 5.780520 2.424055 1.438170 13 C 4.016309 2.882139 4.876732 1.400714 2.470770 14 C 2.850379 2.983462 5.903707 2.437688 3.827626 15 C 3.745127 3.809465 5.661086 2.928744 5.016119 16 C 1.739042 4.190017 7.179655 2.931370 4.221065 17 C 1.716562 6.278959 9.534277 4.965629 5.831442 18 C 2.543362 6.297341 8.779884 4.057050 5.236717 19 C 8.189767 11.510964 12.200353 7.932335 9.008481 20 C 3.981869 7.574888 9.461166 4.720297 5.919029 21 C 4.704469 8.651476 10.794050 6.030898 6.884722 22 C 6.078557 9.876347 11.579729 6.912094 7.784746 23 C 6.764119 10.152731 11.168865 6.719858 7.843855 24 C 6.289983 9.255262 9.883956 5.571336 7.007024 25 C 4.972729 7.938937 8.960590 4.440646 5.998013 26 C 5.247329 2.379052 3.625400 2.349968 2.985483 27 C 6.422750 3.629743 2.350005 2.636663 3.581646 28 C 7.600138 4.087296 1.341356 4.023535 4.594051 29 C 7.835908 3.621490 2.352051 4.934769 5.084801 30 C 6.908136 2.348022 3.611057 4.787698 4.681645 31 C 5.575253 1.357955 4.070969 3.677109 3.673833 32 H 7.899999 6.962755 6.645858 4.665101 3.118336 33 H 6.784312 3.492988 4.684465 4.141901 2.136723 34 H 4.131937 4.777599 5.740662 0.974870 3.120944 35 H 2.848801 2.256506 6.239813 3.357768 4.123803 36 H 2.454867 7.189678 10.613532 6.027804 6.751273 37 H 4.430303 8.649533 11.312867 6.528128 7.124272 38 H 6.783527 10.735316 12.617164 7.930778 8.623180 39 H 7.116170 9.706925 9.733487 5.767573 7.351676 40 H 4.905999 7.327580 7.972443 3.603340 5.528495 41 H 6.566102 4.516081 2.597019 2.234520 3.670524 42 H 8.875254 4.510982 2.592020 5.978592 6.048007 43 H 7.343115 2.557700 4.511990 5.757631 5.425767 44 H 4.147276 2.310346 6.075955 3.361127 2.076670 45 H 3.447037 3.824459 6.738907 2.745768 2.037296 46 H 4.227797 4.648476 5.551535 2.575362 5.108349 47 H 3.523407 4.388819 6.639202 3.918416 5.933107 48 H 4.643033 3.487120 4.936368 3.313149 5.221182 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328259 6.299630 0.000000 9 N 8.971634 10.982945 7.627027 0.000000 10 C 1.321009 1.357890 5.594315 9.664683 0.000000 11 C 2.205725 1.317773 5.568725 11.132138 2.082089 12 C 2.418199 3.591944 3.338364 9.966894 3.454965 13 C 3.272237 4.321676 2.944602 9.959675 4.223030 14 C 4.572721 5.829158 2.471359 10.035159 5.664136 15 C 5.680242 6.807320 3.163611 10.343573 6.673966 16 C 4.636078 6.352275 1.302437 8.888767 5.892721 17 C 5.883954 7.934887 2.304442 7.768569 7.203133 18 C 5.085684 7.222072 1.375637 6.865751 6.376247 19 C 8.029750 10.111204 6.475306 1.168766 8.814689 20 C 5.438461 7.669950 2.454151 5.398989 6.630529 21 C 6.311787 8.576661 3.722668 4.838423 7.466552 22 C 7.026184 9.268078 4.866289 3.514997 8.056686 23 C 6.974394 9.138547 5.077314 2.599057 7.889880 24 C 6.187555 8.285925 4.238429 3.518981 7.094613 25 C 5.370306 7.512627 2.857827 4.842403 6.424969 26 C 4.015883 4.260290 4.406477 11.292237 4.595115 27 C 4.357068 4.244872 5.177645 11.458731 4.643417 28 C 5.440968 4.805699 6.533492 12.772602 5.489537 29 C 6.146181 5.338980 7.199740 13.859795 6.209458 30 C 5.909852 5.347037 6.670752 13.731411 6.172809 31 C 4.915228 4.833727 5.335828 12.511942 5.420270 32 H 2.098682 2.148337 6.199037 9.308482 1.081124 33 H 3.233184 2.146560 6.076027 12.095145 3.142761 34 H 3.103400 4.807710 1.935350 8.110773 4.177529 35 H 5.074617 6.119504 3.319211 10.937614 6.123033 36 H 6.743384 8.828288 3.347062 7.724389 8.052070 37 H 6.665565 8.909400 4.061630 5.644672 7.860025 38 H 7.842309 10.073597 5.828044 3.489051 8.844128 39 H 6.476442 8.428115 4.882376 3.496871 7.244845 40 H 5.004800 7.012785 2.507121 5.660647 6.024848 41 H 4.118074 4.243442 4.925905 10.649583 4.387914 42 H 7.088758 6.052738 8.276941 14.860388 7.027202 43 H 6.714936 6.067159 7.428422 14.642682 6.969644 44 H 3.253440 3.987898 4.073971 10.914583 4.125936 45 H 2.493472 4.192337 2.732566 9.157513 3.735584 46 H 5.545495 6.777844 2.968457 9.601086 6.505876 47 H 6.584104 7.818508 3.477184 10.546917 7.646988 48 H 6.031402 6.808011 4.165101 11.291288 6.877415 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304444 1.554897 0.000000 14 C 4.747903 2.550072 1.563650 0.000000 15 C 5.799669 3.915480 2.550961 1.532837 0.000000 16 C 5.398536 2.952476 2.506675 1.501469 2.481876 17 C 7.140310 4.729166 4.785254 3.914215 4.696055 18 C 6.566799 4.325366 4.233837 3.664273 4.352013 19 C 10.170885 8.883516 8.870171 8.898481 9.238640 20 C 7.241256 5.291106 5.235092 4.919510 5.471359 21 C 8.213418 6.310842 6.468215 6.131621 6.771511 22 C 9.070806 7.388520 7.531331 7.326627 7.879235 23 C 9.064138 7.594337 7.571024 7.521884 7.912258 24 C 8.188524 6.769484 6.549053 6.575173 6.837740 25 C 7.234387 5.578562 5.298867 5.214865 5.530148 26 C 3.193668 2.500476 1.520111 2.535430 3.005836 27 C 3.505116 3.549052 2.527361 3.634941 3.696356 28 C 4.156080 4.682145 3.803578 4.789654 4.712298 29 C 4.520899 5.038526 4.344057 5.137999 5.153563 30 C 4.277719 4.361766 3.843309 4.427350 4.681202 31 C 3.628493 3.091630 2.556932 3.118307 3.634332 32 H 3.125424 4.440466 5.149376 6.560965 7.512607 33 H 1.080964 2.858907 3.495274 4.821333 5.815009 34 H 4.215044 2.624911 1.921615 2.517553 3.105791 35 H 4.912245 2.757046 2.171603 1.093879 2.160373 36 H 8.063949 5.684476 5.844622 4.953082 5.701249 37 H 8.461109 6.448639 6.752726 6.297303 7.059282 38 H 9.903905 8.242491 8.490877 8.261784 8.867062 39 H 8.437611 7.242818 6.900327 7.053270 7.172495 40 H 6.697766 5.112119 4.591814 4.584400 4.739048 41 H 3.752584 3.784728 2.716775 3.877876 3.845733 42 H 5.346223 6.082843 5.428265 6.192956 6.127375 43 H 4.970922 5.045139 4.692797 5.099409 5.394464 44 H 2.759415 1.091476 2.191806 2.837803 4.246127 45 H 3.315831 1.091663 2.183759 2.738530 4.175302 46 H 5.931426 4.199259 2.760675 2.162456 1.092018 47 H 6.775613 4.719225 3.508385 2.175913 1.093365 48 H 5.770933 4.236008 2.811574 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227153 1.371367 0.000000 19 C 7.729404 6.613807 5.697006 0.000000 20 C 3.589498 2.535896 1.466912 4.230235 0.000000 21 C 4.716718 3.035290 2.501086 3.718919 1.401970 22 C 5.971269 4.412368 3.772087 2.452439 2.423555 23 C 6.315913 5.208372 4.266733 1.430294 2.799946 24 C 5.529648 4.940364 3.758785 2.454167 2.423155 25 C 4.145872 3.758154 2.480777 3.721213 1.401720 26 C 3.850968 6.218341 5.724592 10.232399 6.719654 27 C 4.874095 7.224617 6.535334 10.465943 7.335740 28 C 6.135487 8.524808 7.894797 11.802057 8.721280 29 C 6.577682 8.974855 8.533230 12.848987 9.512161 30 C 5.862154 8.191706 7.934914 12.668109 9.052207 31 C 4.509297 6.818833 6.572953 11.426566 7.716727 32 H 6.666100 7.781054 6.865192 8.554945 6.899577 33 H 5.689441 7.583808 7.137596 11.105805 7.960637 34 H 2.466971 4.186292 3.162120 7.043707 3.747573 35 H 2.120461 4.265974 4.329912 9.787313 5.693262 36 H 3.493605 1.080798 2.212816 6.609941 2.938548 37 H 4.822859 2.750418 2.726365 4.587236 2.160746 38 H 6.864156 5.083294 4.650565 2.668745 3.409640 39 H 6.173746 5.880484 4.631049 2.672238 3.408908 40 H 3.759148 4.020373 2.676333 4.599034 2.149702 41 H 4.895919 7.126646 6.261040 9.700359 6.873243 42 H 7.646493 10.046882 9.614012 13.866408 10.585832 43 H 6.503871 8.747586 8.633289 13.561096 9.826181 44 H 3.391144 5.110824 4.976080 9.816543 6.080048 45 H 2.538497 3.851695 3.471630 8.058696 4.408686 46 H 2.756599 4.809071 4.181350 8.533389 5.063960 47 H 2.706569 4.537240 4.425164 9.433884 5.599581 48 H 3.435129 5.729186 5.403295 10.203418 6.511421 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788943 2.426206 1.401181 0.000000 25 C 2.415477 2.790285 2.412741 1.386619 0.000000 26 C 7.977113 9.013414 8.974379 7.877802 6.674463 27 C 8.648686 9.548225 9.309238 8.102441 7.029012 28 C 10.035097 10.933574 10.671080 9.444692 8.397116 29 C 10.789667 11.789220 11.654583 10.482864 9.352261 30 C 10.266635 11.368520 11.397027 10.317670 9.095486 31 C 8.908553 10.036226 10.125477 9.095925 7.839803 32 H 7.636665 8.050661 7.777661 7.043736 6.575367 33 H 8.968433 9.908998 9.950966 9.049710 8.015514 34 H 5.061423 5.945835 5.793689 4.687218 3.507624 35 H 6.794972 8.062343 8.387417 7.527300 6.153479 36 H 2.941078 4.260852 5.276681 5.282377 4.283408 37 H 1.085933 2.137057 3.392376 3.874550 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875521 39 H 3.874239 3.407447 2.155030 1.085331 2.151522 40 H 3.395962 3.875017 3.398654 2.147649 1.084777 41 H 8.202684 8.986074 8.615169 7.357535 6.387454 42 H 11.868863 12.856282 12.692987 11.502020 10.394426 43 H 10.994148 12.148879 12.261136 11.227690 9.972159 44 H 7.022302 8.176202 8.500335 7.740250 6.513351 45 H 5.323048 6.427609 6.747929 6.051564 4.866303 46 H 6.429039 7.407160 7.270200 6.100323 4.873226 47 H 6.816235 7.962956 8.093400 7.106254 5.795637 48 H 7.825885 8.918779 8.901093 7.775238 6.498307 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571801 5.487223 6.306091 7.116028 7.182087 33 H 2.989440 3.377185 3.751272 3.807337 3.456371 34 H 3.193784 3.607897 4.995354 5.875805 5.633260 35 H 2.757313 4.045235 5.007574 5.056805 4.096119 36 H 7.272407 8.299886 9.595424 10.015307 9.187551 37 H 8.271293 9.084073 10.456189 11.095497 10.447760 38 H 9.987251 10.564919 11.950610 12.776962 12.312085 39 H 8.110965 8.150685 9.438994 10.570624 10.547350 40 H 5.866947 6.110141 7.457092 8.459653 8.291565 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711091 3.937638 4.861628 4.910540 3.989972 45 H 3.451617 4.469065 5.685091 6.099250 5.399205 46 H 3.329326 3.690759 4.799104 5.505097 5.269598 47 H 4.014937 4.757335 5.694850 6.019823 5.451259 48 H 2.667955 3.212434 3.980559 4.301664 3.905925 31 32 33 34 35 31 C 0.000000 32 H 6.463090 0.000000 33 H 3.022553 4.157387 0.000000 34 H 4.431273 4.800294 4.800438 0.000000 35 H 2.815106 7.094839 4.787311 3.515928 0.000000 36 H 7.816906 8.576552 8.518348 5.223449 5.213517 37 H 9.067359 8.098749 9.156820 5.587151 6.807485 38 H 10.965936 8.791730 10.750224 6.966249 8.935993 39 H 9.402611 7.104294 9.315991 4.983476 8.066987 40 H 7.092814 6.250983 7.429693 2.741739 5.604513 41 H 3.370407 5.086008 3.914651 3.164254 4.529044 42 H 3.392303 7.889214 4.569516 6.930118 6.067448 43 H 2.136292 7.998552 4.032710 6.554405 4.565089 44 H 2.767151 5.160414 2.733435 3.624334 2.602112 45 H 4.082683 4.580760 3.813214 2.537318 3.037176 46 H 4.264744 7.234198 6.100424 2.667781 3.062573 47 H 4.444906 8.479142 6.765173 3.926491 2.525888 48 H 3.092663 7.761395 5.618151 3.760918 2.483266 36 37 38 39 40 36 H 0.000000 37 H 2.330827 0.000000 38 H 4.731222 2.467754 0.000000 39 H 6.296305 4.959786 4.299591 0.000000 40 H 4.746824 4.296728 4.960273 2.483295 0.000000 41 H 8.201826 8.749862 10.023742 7.303812 5.427045 42 H 11.083752 12.180067 13.848125 11.548389 9.482594 43 H 9.694188 11.091119 13.061173 11.509934 9.209116 44 H 6.000061 7.019758 8.977122 8.267180 6.086265 45 H 4.752900 5.404328 7.238474 6.642756 4.578733 46 H 5.825009 6.874975 8.440341 6.319733 3.974504 47 H 5.436533 7.019796 8.906572 7.510913 5.109083 48 H 6.733852 8.116929 9.917190 8.031531 5.642521 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423696 5.905346 4.471902 0.000000 45 H 4.544721 7.154067 6.047152 1.775763 0.000000 46 H 3.528964 6.471842 6.104924 4.763978 4.384970 47 H 4.924652 6.946415 6.032949 4.946430 4.832053 48 H 3.565928 5.209325 4.607621 4.432746 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342918 0.0740233 0.0660830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0486181501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9942523132 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001098 -0.000008752 0.000004945 2 9 -0.000000666 -0.000000984 0.000000629 3 9 -0.000000610 0.000001493 0.000001880 4 8 -0.000002138 -0.000004883 0.000001865 5 7 -0.000002435 -0.000000041 0.000000605 6 7 -0.000000123 -0.000001432 0.000000829 7 7 -0.000002860 -0.000000035 0.000000865 8 7 0.000002086 -0.000001404 -0.000000609 9 7 -0.009858266 0.005780209 -0.008823698 10 6 -0.000000411 0.000000733 0.000001437 11 6 -0.000000455 0.000002452 0.000000222 12 6 0.000000638 0.000000216 0.000000203 13 6 0.000002658 -0.000000006 -0.000000594 14 6 -0.000000181 -0.000001825 -0.000002373 15 6 -0.000002452 -0.000001385 -0.000000371 16 6 0.000007877 -0.000001348 -0.000000033 17 6 -0.000007218 0.000004022 0.000001511 18 6 0.000011259 -0.000004746 0.000000844 19 6 0.009591793 -0.005624083 0.008587557 20 6 -0.000025829 0.000014188 -0.000023420 21 6 0.000019611 -0.000018863 0.000041632 22 6 -0.000128737 0.000059472 0.000057340 23 6 0.000314378 -0.000184297 0.000283023 24 6 0.000024374 0.000002752 -0.000151469 25 6 0.000042297 -0.000017234 0.000014976 26 6 0.000000131 0.000000423 -0.000000515 27 6 0.000000953 0.000000194 0.000000664 28 6 0.000002726 0.000000307 -0.000000679 29 6 0.000000289 0.000000544 0.000000335 30 6 0.000000652 -0.000000107 -0.000000177 31 6 0.000000740 -0.000000357 -0.000000644 32 1 -0.000001259 0.000001173 0.000001253 33 1 -0.000000757 0.000000592 0.000000496 34 1 0.000003367 0.000005033 -0.000002225 35 1 0.000001743 0.000002552 0.000001107 36 1 -0.000001425 -0.000000398 0.000000075 37 1 0.000002505 -0.000003645 0.000003482 38 1 0.000001933 -0.000001303 -0.000005214 39 1 -0.000003594 0.000002129 0.000004367 40 1 0.000004461 -0.000002129 0.000001947 41 1 0.000000970 0.000000918 0.000000106 42 1 0.000000864 0.000000559 0.000000312 43 1 0.000000379 -0.000000229 -0.000000226 44 1 -0.000000570 -0.000000630 -0.000001291 45 1 -0.000001084 0.000001184 0.000000574 46 1 0.000001125 -0.000000161 -0.000000501 47 1 0.000001027 -0.000000918 -0.000001415 48 1 0.000001333 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858266 RMS 0.001679326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437809 RMS 0.000895793 Search for a local minimum. Step number 269 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313805 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96355 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89904 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10448 -0.00000 0.00000 -0.00000 -0.00000 -3.10449 D5 1.19002 -0.00000 0.00000 -0.00001 -0.00001 1.19002 D6 -0.92805 -0.00000 0.00000 -0.00001 -0.00001 -0.92806 D7 -3.03155 -0.00000 0.00000 -0.00001 -0.00001 -3.03155 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58751 0.00000 0.00000 0.00000 0.00000 -1.58751 D15 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 D16 0.50325 0.00000 0.00000 0.00000 0.00000 0.50326 D17 1.42478 0.00000 0.00000 0.00000 0.00000 1.42478 D18 -0.71538 0.00000 0.00000 0.00000 0.00000 -0.71538 D19 -2.76765 0.00000 0.00000 0.00000 0.00000 -2.76764 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13239 0.00000 0.00000 0.00000 0.00000 3.13239 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14532 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17262 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02289 -0.00000 0.00000 -0.00000 -0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05257 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08683 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97842 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33723 0.00000 0.00000 0.00001 0.00001 2.33724 D64 -0.80209 0.00000 0.00000 0.00001 0.00001 -0.80208 D65 -1.81423 0.00000 0.00000 0.00002 0.00002 -1.81422 D66 1.32964 0.00000 0.00000 0.00001 0.00001 1.32965 D67 0.27466 0.00000 0.00000 0.00001 0.00001 0.27468 D68 -2.86465 0.00000 0.00000 0.00001 0.00001 -2.86464 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84769 0.00000 0.00000 0.00002 0.00002 2.84771 D74 -0.29336 0.00000 0.00000 0.00002 0.00002 -0.29335 D75 -0.30863 0.00000 0.00000 0.00002 0.00002 -0.30862 D76 2.83349 0.00000 0.00000 0.00002 0.00002 2.83351 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00322 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01018 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033041 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998016 7.961102 6.676818 2 9 0 -2.063407 10.764438 2.813097 3 9 0 2.428178 9.543226 0.019451 4 8 0 1.047372 8.399062 4.456385 5 7 0 1.089266 11.115989 5.117640 6 7 0 2.052173 10.814290 6.012492 7 7 0 2.795848 12.356050 4.528892 8 7 0 -0.522281 7.365020 6.469303 9 7 0 3.799475 4.343683 11.942507 10 6 0 3.049223 11.585990 5.618238 11 6 0 1.553860 12.025570 4.237745 12 6 0 -0.155837 10.396241 5.119416 13 6 0 -0.093576 9.161743 4.176100 14 6 0 -1.385966 8.298999 4.350492 15 6 0 -1.354230 7.072948 3.431045 16 6 0 -1.511474 7.857978 5.780234 17 6 0 -2.202924 7.294783 8.044439 18 6 0 -0.884970 7.047016 7.757596 19 6 0 3.019534 4.800982 11.244342 20 6 0 0.116444 6.480655 8.667620 21 6 0 -0.086206 6.463812 10.054838 22 6 0 0.860562 5.912049 10.902944 23 6 0 2.040298 5.370649 10.372401 24 6 0 2.258088 5.393308 8.988231 25 6 0 1.302646 5.944170 8.147881 26 6 0 0.035815 9.647295 2.741446 27 6 0 1.180429 9.352297 2.001665 28 6 0 1.317448 9.841199 0.709897 29 6 0 0.344303 10.630046 0.111232 30 6 0 -0.802750 10.931994 0.839295 31 6 0 -0.936545 10.439951 2.128308 32 1 0 3.994665 11.598061 6.142475 33 1 0 0.957874 12.408538 3.421277 34 1 0 0.911095 8.008016 5.338919 35 1 0 -2.250483 8.920993 4.100884 36 1 0 -2.741288 7.098973 8.960928 37 1 0 -0.982894 6.906129 10.478569 38 1 0 0.702629 5.904019 11.976660 39 1 0 3.174506 4.976692 8.582605 40 1 0 1.463191 5.959273 7.075159 41 1 0 1.963187 8.752239 2.448981 42 1 0 0.488679 10.996777 -0.899296 43 1 0 -1.595879 11.543896 0.422340 44 1 0 -0.965869 11.065357 4.823691 45 1 0 -0.324193 10.071398 6.147940 46 1 0 -0.461028 6.479320 3.636711 47 1 0 -2.237672 6.447943 3.587078 48 1 0 -1.328661 7.382855 2.383043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864209 0.000000 3 F 8.733111 5.428642 0.000000 4 O 4.635439 4.239380 4.785616 0.000000 5 N 5.393535 3.920951 5.500709 2.796552 0.000000 6 N 5.838358 5.213120 6.137876 3.043751 1.348693 7 N 7.582745 5.393472 5.327496 4.326682 2.190160 8 N 2.554924 5.224839 7.419594 2.754068 4.300447 9 N 9.328402 12.607364 13.079563 8.947748 9.989403 10 C 7.129482 5.889207 5.992078 3.938759 2.076760 11 C 6.571800 4.087138 4.971968 3.668228 1.348110 12 C 4.053811 3.015543 5.780519 2.424055 1.438166 13 C 4.016330 2.882125 4.876730 1.400716 2.470767 14 C 2.850381 2.983438 5.903703 2.437695 3.827626 15 C 3.745116 3.809447 5.661082 2.928752 5.016119 16 C 1.739053 4.189993 7.179661 2.931388 4.221079 17 C 1.716548 6.278925 9.534308 4.965681 5.831490 18 C 2.543344 6.297302 8.779915 4.057089 5.236747 19 C 8.188988 11.510212 12.199867 7.931706 9.007870 20 C 3.981818 7.574826 9.461198 4.720319 5.919042 21 C 4.704416 8.651446 10.794161 6.030993 6.884796 22 C 6.078436 9.876280 11.579866 6.912182 7.784795 23 C 6.764051 10.152656 11.168904 6.719854 7.843845 24 C 6.289899 9.255087 9.883813 5.571177 7.006903 25 C 4.972698 7.938842 8.960547 4.440586 5.997966 26 C 5.247336 2.379050 3.625395 2.349968 2.985484 27 C 6.422763 3.629744 2.350001 2.636667 3.581650 28 C 7.600141 4.087297 1.341352 4.023539 4.594056 29 C 7.835897 3.621492 2.352049 4.934770 5.084804 30 C 6.908116 2.348026 3.611055 4.787696 4.681646 31 C 5.575240 1.357956 4.070965 3.677104 3.673832 32 H 7.900037 6.962752 6.645874 4.665086 3.118336 33 H 6.784343 3.493006 4.684467 4.141903 2.136725 34 H 4.131988 4.777583 5.740658 0.974861 3.120930 35 H 2.848795 2.256475 6.239802 3.357773 4.123799 36 H 2.454859 7.189644 10.613565 6.027859 6.751327 37 H 4.430236 8.649481 11.312950 6.528210 7.124347 38 H 6.783412 10.735246 12.617298 7.930865 8.623240 39 H 7.116091 9.706748 9.733337 5.767409 7.351542 40 H 4.905951 7.327460 7.972385 3.603255 5.528419 41 H 6.566129 4.516081 2.597016 2.234530 3.670530 42 H 8.875240 4.510986 2.592019 5.978594 6.048011 43 H 7.343085 2.557705 4.511988 5.757627 5.425767 44 H 4.147300 2.310332 6.075949 3.361128 2.076668 45 H 3.447085 3.824441 6.738909 2.745771 2.037291 46 H 4.227793 4.648461 5.551540 2.575372 5.108352 47 H 3.523388 4.388797 6.639194 3.918428 5.933109 48 H 4.643019 3.487105 4.936356 3.313149 5.221176 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328274 6.299647 0.000000 9 N 8.949129 10.962071 7.600134 0.000000 10 C 1.321009 1.357891 5.594331 9.644183 0.000000 11 C 2.205730 1.317770 5.568747 11.109345 2.082092 12 C 2.418194 3.591938 3.338379 9.941455 3.454959 13 C 3.272230 4.321670 2.944619 9.934115 4.223024 14 C 4.572716 5.829156 2.471361 10.008597 5.664132 15 C 5.680237 6.807318 3.163614 10.317682 6.673962 16 C 4.636087 6.352285 1.302430 8.861719 5.892730 17 C 5.884011 7.934936 2.304462 7.741623 7.203190 18 C 5.085721 7.222105 1.375635 6.838532 6.376286 19 C 8.029191 10.110705 6.474546 1.142307 8.814208 20 C 5.438488 7.669977 2.454113 5.371802 6.630563 21 C 6.311885 8.576759 3.722688 4.812147 7.466663 22 C 7.026267 9.268173 4.866268 3.489653 8.056796 23 C 6.974395 9.138561 5.077254 2.571886 7.889896 24 C 6.187445 8.285811 4.238290 3.493614 7.094509 25 C 5.370265 7.512586 2.857761 4.816109 6.424933 26 C 4.015883 4.260293 4.406491 11.267341 4.595117 27 C 4.357074 4.244877 5.177671 11.435294 4.643423 28 C 5.440977 4.805711 6.533514 12.749693 5.489549 29 C 6.146189 5.338996 7.199752 13.836027 6.209472 30 C 5.909856 5.347051 6.670753 13.706481 6.172820 31 C 4.915226 4.833735 5.335826 12.486508 5.420274 32 H 2.098682 2.148339 6.199053 9.290021 1.081124 33 H 3.233189 2.146558 6.076051 12.071783 3.142764 34 H 3.103375 4.807685 1.935401 8.085633 4.177501 35 H 5.074610 6.119498 3.319207 10.910766 6.123027 36 H 6.743451 8.828345 3.347083 7.698248 8.052137 37 H 6.665674 8.909500 4.061645 5.619635 7.860145 38 H 7.842406 10.073705 5.828029 3.467892 8.844254 39 H 6.476316 8.427983 4.882253 3.475662 7.244722 40 H 5.004733 7.012717 2.507047 5.635551 6.024787 41 H 4.118080 4.243443 4.925944 10.627059 4.387917 42 H 7.088768 6.052757 8.276953 14.837013 7.027220 43 H 6.714939 6.067176 7.428416 14.617358 6.969656 44 H 3.253438 3.987896 4.073978 10.888845 4.125934 45 H 2.493462 4.192328 2.732580 9.131723 3.735574 46 H 5.545492 6.777845 2.968466 9.575964 6.505874 47 H 6.584101 7.818508 3.477184 10.520849 7.646987 48 H 6.031392 6.808004 4.165103 11.265776 6.877406 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304444 1.554898 0.000000 14 C 4.747907 2.550075 1.563653 0.000000 15 C 5.799673 3.915484 2.550964 1.532837 0.000000 16 C 5.398552 2.952492 2.506687 1.501470 2.481872 17 C 7.140356 4.729203 4.785283 3.914219 4.696051 18 C 6.566829 4.325383 4.233851 3.664262 4.352002 19 C 10.170313 8.882827 8.869483 8.897736 9.237924 20 C 7.241274 5.291097 5.235083 4.919471 5.471326 21 C 8.213498 6.310883 6.468265 6.131627 6.771526 22 C 9.070870 7.388521 7.531356 7.326598 7.879230 23 C 9.064139 7.594303 7.570995 7.521828 7.912210 24 C 8.188404 6.769350 6.548896 6.575012 6.837569 25 C 7.234342 5.578504 5.298798 5.214788 5.530070 26 C 3.193675 2.500478 1.520110 2.535428 3.005834 27 C 3.505124 3.549055 2.527363 3.634943 3.696357 28 C 4.156089 4.682146 3.803578 4.789651 4.712294 29 C 4.520910 5.038523 4.344054 5.137990 5.153554 30 C 4.277730 4.361761 3.843303 4.427337 4.681189 31 C 3.628502 3.091624 2.556924 3.118294 3.634321 32 H 3.125426 4.440460 5.149368 6.560960 7.512601 33 H 1.080964 2.858910 3.495281 4.821342 5.815019 34 H 4.215029 2.624908 1.921614 2.517567 3.105806 35 H 4.912245 2.757046 2.171604 1.093879 2.160376 36 H 8.064001 5.684518 5.844654 4.953088 5.701247 37 H 8.461187 6.448676 6.752762 6.297291 7.059271 38 H 9.903979 8.242501 8.490904 8.261755 8.867052 39 H 8.437475 7.242677 6.900167 7.053113 7.172330 40 H 6.697693 5.112031 4.591718 4.584301 4.738955 41 H 3.752588 3.784736 2.716783 3.877886 3.845741 42 H 5.346234 6.082840 5.428261 6.192946 6.127365 43 H 4.970933 5.045131 4.692790 5.099392 5.394448 44 H 2.759416 1.091476 2.191806 2.837805 4.246129 45 H 3.315828 1.091664 2.183761 2.738536 4.175308 46 H 5.931433 4.199264 2.760679 2.162458 1.092018 47 H 6.775618 4.719232 3.508390 2.175916 1.093366 48 H 5.770931 4.236006 2.811571 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227135 1.371375 0.000000 19 C 7.728631 6.613054 5.696246 0.000000 20 C 3.589448 2.535868 1.466880 4.229507 0.000000 21 C 4.716708 3.035245 2.501094 3.718272 1.402044 22 C 5.971210 4.412250 3.772035 2.451975 2.423572 23 C 6.315844 5.208323 4.266685 1.429582 2.799930 24 C 5.529507 4.940342 3.758727 2.453709 2.423170 25 C 4.145803 3.758174 2.480777 3.720572 1.401791 26 C 3.850973 6.218360 5.724602 10.231743 6.719646 27 C 4.874106 7.224649 6.535361 10.465364 7.335758 28 C 6.135493 8.524831 7.894819 11.801500 8.721296 29 C 6.577678 8.974860 8.533236 12.848385 9.512158 30 C 5.862144 8.191696 7.934904 12.667445 9.052182 31 C 4.509289 6.818826 6.572941 11.425874 7.716697 32 H 6.666108 7.781116 6.865236 8.554543 6.899623 33 H 5.689460 7.583848 7.137623 11.105210 7.960648 34 H 2.467004 4.186365 3.162178 7.043053 3.747606 35 H 2.120460 4.265964 4.329892 9.786550 5.693213 36 H 3.493615 1.080800 2.212831 6.609221 2.938533 37 H 4.822838 2.750366 2.726376 4.586663 2.160812 38 H 6.864103 5.083190 4.650528 2.668526 3.409673 39 H 6.173613 5.880469 4.631007 2.672028 3.408940 40 H 3.759061 4.020384 2.676334 4.598470 2.149767 41 H 4.895939 7.126697 6.261085 9.699829 6.873284 42 H 7.646489 10.046884 9.614017 13.865823 10.585830 43 H 6.503856 8.747562 8.633267 13.560407 9.826143 44 H 3.391155 5.110845 4.976083 9.815833 6.080023 45 H 2.538517 3.851743 3.471650 8.057984 4.408672 46 H 2.756597 4.809080 4.181352 8.532712 5.063943 47 H 2.706565 4.537225 4.425145 9.433153 5.599539 48 H 3.435123 5.729179 5.403284 10.202719 6.511390 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789148 2.426582 1.401383 0.000000 25 C 2.415662 2.790491 2.412788 1.386545 0.000000 26 C 7.977165 9.013452 8.974360 7.877641 6.674394 27 C 8.648775 9.548319 9.309249 8.102286 7.028957 28 C 10.035184 10.933671 10.671097 9.444540 8.397062 29 C 10.789725 11.789278 11.654581 10.482705 9.352197 30 C 10.266661 11.368530 11.396999 10.317506 9.095411 31 C 8.908571 10.036221 10.125437 9.095759 7.839724 32 H 7.636794 8.050801 7.777692 7.043649 6.575341 33 H 8.968501 9.909046 9.950962 9.049585 8.015467 34 H 5.061529 5.945923 5.793682 4.687064 3.507569 35 H 6.794954 8.062280 8.387352 7.527147 6.153404 36 H 2.941008 4.260697 5.276639 5.282405 4.283458 37 H 1.085928 2.136965 3.392441 3.874752 3.403111 38 H 2.151518 1.085299 2.155804 3.407491 3.875717 39 H 3.874434 3.407815 2.155226 1.085321 2.151479 40 H 3.396127 3.875220 3.398726 2.147562 1.084774 41 H 8.202804 8.986210 8.615201 7.357390 6.387412 42 H 11.868923 12.856346 12.692990 11.501864 10.394364 43 H 10.994152 12.148862 12.261096 11.227523 9.972079 44 H 7.022316 8.176169 8.500289 7.740118 6.513290 45 H 5.323079 6.427588 6.747884 6.051443 4.866249 46 H 6.429082 7.407195 7.270165 6.100146 4.873149 47 H 6.816229 7.962922 8.093343 7.106094 5.795564 48 H 7.825904 8.918783 8.901050 7.775061 6.498226 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571801 5.487229 6.306104 7.116044 7.182098 33 H 2.989452 3.377194 3.751281 3.807349 3.456387 34 H 3.193778 3.607894 4.995350 5.875799 5.633252 35 H 2.757308 4.045232 5.007564 5.056788 4.096098 36 H 7.272428 8.299920 9.595449 10.015312 9.187540 37 H 8.271326 9.084140 10.456249 11.095526 10.447757 38 H 9.987289 10.565010 11.950704 12.777015 12.312091 39 H 8.110799 8.150523 9.438836 10.570460 10.547181 40 H 5.866854 6.110065 7.457019 8.459569 8.291467 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711091 3.937639 4.861625 4.910532 3.989963 45 H 3.451619 4.469071 5.685094 6.099248 5.399199 46 H 3.329327 3.690766 4.799108 5.505096 5.269593 47 H 4.014934 4.757334 5.694843 6.019808 5.451241 48 H 2.667947 3.212427 3.980548 4.301649 3.905910 31 32 33 34 35 31 C 0.000000 32 H 6.463094 0.000000 33 H 3.022570 4.157389 0.000000 34 H 4.431264 4.800263 4.800431 0.000000 35 H 2.815088 7.094833 4.787316 3.515940 0.000000 36 H 7.816900 8.576627 8.518393 5.223524 5.213509 37 H 9.067353 8.098891 9.156880 5.587249 6.807446 38 H 10.965929 8.791890 10.750279 6.966338 8.935930 39 H 9.402441 7.104184 9.315852 4.983318 8.066836 40 H 7.092710 6.250935 7.429617 2.741657 5.604415 41 H 3.370408 5.086010 3.914657 3.164255 4.529048 42 H 3.392302 7.889234 4.569526 6.930113 6.067429 43 H 2.136292 7.998565 4.032727 6.554396 4.565064 44 H 2.767144 5.160412 2.733439 3.624332 2.602110 45 H 4.082677 4.580749 3.813215 2.537321 3.037180 46 H 4.264738 7.234193 6.100436 2.667798 3.062576 47 H 4.444892 8.479138 6.765183 3.926513 2.525893 48 H 3.092649 7.761384 5.618155 3.760922 2.483265 36 37 38 39 40 36 H 0.000000 37 H 2.330745 0.000000 38 H 4.731080 2.467689 0.000000 39 H 6.296334 4.959978 4.299968 0.000000 40 H 4.746860 4.296867 4.960466 2.483236 0.000000 41 H 8.201880 8.749960 10.023874 7.303657 5.426986 42 H 11.083753 12.180096 13.848185 11.548227 9.482513 43 H 9.694162 11.091094 13.061151 11.509764 9.209013 44 H 6.000086 7.019765 8.977096 8.267041 6.086175 45 H 4.752953 5.404365 7.238466 6.642629 4.578651 46 H 5.825018 6.874993 8.440369 6.319562 3.974417 47 H 5.436518 7.019761 8.906532 7.510762 5.109001 48 H 6.733845 8.116918 9.917186 8.031357 5.642426 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423701 5.905337 4.471890 0.000000 45 H 4.544732 7.154064 6.047142 1.775763 0.000000 46 H 3.528978 6.471841 6.104916 4.763981 4.384977 47 H 4.924659 6.946398 6.032926 4.946433 4.832064 48 H 3.565926 5.209310 4.607605 4.432742 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344383 0.0740775 0.0661357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9350733951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8807266142 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000231 -0.000348 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002318 0.000007060 -0.000028156 2 9 0.000002194 0.000000905 -0.000004334 3 9 0.000007258 -0.000000175 -0.000003848 4 8 0.000002459 0.000005481 -0.000012319 5 7 0.000004641 0.000002437 0.000001603 6 7 -0.000001280 0.000003366 -0.000004057 7 7 0.000005659 0.000004055 0.000001173 8 7 -0.000005747 0.000011375 0.000003769 9 7 0.035488202 -0.020802201 0.031762986 10 6 -0.000003288 0.000001209 -0.000000891 11 6 -0.000004193 -0.000003145 0.000004427 12 6 -0.000005625 -0.000003650 0.000002052 13 6 -0.000001969 -0.000009372 0.000001761 14 6 0.000001392 -0.000005368 0.000000233 15 6 -0.000000566 0.000004254 -0.000003527 16 6 -0.000024000 0.000007105 -0.000000560 17 6 0.000028149 -0.000008325 -0.000005612 18 6 -0.000042098 0.000008212 -0.000007048 19 6 -0.034531695 0.020245313 -0.030908465 20 6 0.000093143 -0.000049034 0.000083842 21 6 -0.000078679 0.000053441 -0.000152633 22 6 0.000461159 -0.000213817 -0.000206593 23 6 -0.001132906 0.000663581 -0.001017821 24 6 -0.000087429 -0.000008769 0.000546409 25 6 -0.000145237 0.000076230 -0.000052332 26 6 0.000003351 0.000000902 0.000002699 27 6 -0.000000346 0.000002170 -0.000000918 28 6 -0.000005969 0.000002327 0.000004203 29 6 0.000002199 -0.000000054 -0.000000457 30 6 -0.000000403 0.000000363 0.000000147 31 6 -0.000001886 -0.000000147 0.000001174 32 1 -0.000001024 0.000001202 0.000001169 33 1 -0.000000914 -0.000000056 0.000000724 34 1 -0.000005718 -0.000005737 0.000014356 35 1 0.000002265 0.000001098 0.000000947 36 1 0.000003222 -0.000001792 -0.000003908 37 1 -0.000013604 0.000006888 -0.000014437 38 1 -0.000011179 0.000002341 0.000018192 39 1 0.000014688 -0.000004111 -0.000013657 40 1 -0.000014671 0.000006882 -0.000006583 41 1 -0.000000054 0.000000528 0.000001773 42 1 0.000000872 0.000000616 -0.000000003 43 1 0.000000196 -0.000000175 -0.000000377 44 1 0.000000149 -0.000000235 -0.000000871 45 1 -0.000002276 -0.000001817 -0.000001650 46 1 0.000000971 -0.000000297 0.000000711 47 1 0.000001303 0.000000526 0.000000505 48 1 0.000001603 -0.000001587 -0.000003796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488202 RMS 0.006045045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971567 RMS 0.003224573 Search for a local minimum. Step number 270 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89904 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93034 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10449 0.00000 0.00000 0.00000 0.00000 -3.10449 D5 1.19002 0.00000 0.00000 0.00000 0.00000 1.19002 D6 -0.92806 0.00000 0.00000 0.00000 0.00000 -0.92806 D7 -3.03155 -0.00000 0.00000 -0.00000 -0.00000 -3.03156 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04809 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58751 0.00000 0.00000 0.00000 0.00000 -1.58750 D15 2.55552 0.00000 0.00000 0.00000 0.00000 2.55552 D16 0.50326 0.00000 0.00000 0.00000 0.00000 0.50326 D17 1.42478 0.00000 0.00000 0.00000 0.00000 1.42478 D18 -0.71538 0.00000 0.00000 0.00000 0.00000 -0.71538 D19 -2.76764 -0.00000 0.00000 -0.00000 -0.00000 -2.76764 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13239 0.00000 0.00000 0.00000 0.00000 3.13239 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01142 D34 -1.14532 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17262 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11788 D47 -1.05257 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33724 0.00000 0.00000 0.00000 0.00000 2.33724 D64 -0.80208 0.00001 0.00000 0.00001 0.00001 -0.80208 D65 -1.81422 0.00000 0.00000 0.00000 0.00000 -1.81421 D66 1.32965 0.00000 0.00000 0.00000 0.00000 1.32965 D67 0.27468 0.00000 0.00000 0.00000 0.00000 0.27468 D68 -2.86464 0.00000 0.00000 0.00000 0.00000 -2.86464 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84771 -0.00000 0.00000 -0.00000 -0.00000 2.84771 D74 -0.29335 -0.00000 0.00000 -0.00000 -0.00000 -0.29335 D75 -0.30862 0.00000 0.00000 0.00000 0.00000 -0.30862 D76 2.83351 0.00000 0.00000 0.00000 0.00000 2.83351 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12855 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998571 7.961556 6.676202 2 9 0 -2.063480 10.764833 2.812503 3 9 0 2.428276 9.543281 0.019276 4 8 0 1.046990 8.399233 4.456086 5 7 0 1.089020 11.116166 5.117331 6 7 0 2.051836 10.814411 6.012260 7 7 0 2.795732 12.356115 4.528712 8 7 0 -0.522863 7.365327 6.468870 9 7 0 3.816968 4.332893 11.959020 10 6 0 3.048968 11.586044 5.618083 11 6 0 1.553744 12.025711 4.237469 12 6 0 -0.156135 10.396499 5.119006 13 6 0 -0.093879 9.161994 4.175701 14 6 0 -1.386338 8.299339 4.349990 15 6 0 -1.354610 7.073284 3.430550 16 6 0 -1.511983 7.858340 5.779726 17 6 0 -2.203595 7.295192 8.043885 18 6 0 -0.885642 7.047345 7.757147 19 6 0 3.019026 4.800818 11.244633 20 6 0 0.115702 6.480921 8.667260 21 6 0 -0.086981 6.464075 10.054399 22 6 0 0.859806 5.912215 10.902546 23 6 0 2.039391 5.370815 10.372189 24 6 0 2.257218 5.393461 8.988228 25 6 0 1.301867 5.944379 8.147689 26 6 0 0.035670 9.647535 2.741056 27 6 0 1.180329 9.352452 2.001380 28 6 0 1.317501 9.841338 0.709622 29 6 0 0.344469 10.630251 0.110863 30 6 0 -0.802629 10.932286 0.838821 31 6 0 -0.936578 10.440258 2.127824 32 1 0 3.994367 11.598056 6.142396 33 1 0 0.957848 12.408713 3.420952 34 1 0 0.910603 8.008199 5.338617 35 1 0 -2.250794 8.921388 4.100309 36 1 0 -2.742031 7.099418 8.960337 37 1 0 -0.983664 6.906437 10.478104 38 1 0 0.701814 5.904195 11.976263 39 1 0 3.173654 4.976784 8.582681 40 1 0 1.462525 5.959446 7.074981 41 1 0 1.963003 8.752340 2.448770 42 1 0 0.488963 10.996968 -0.899654 43 1 0 -1.595676 11.544243 0.421790 44 1 0 -0.966096 11.065670 4.823211 45 1 0 -0.324601 10.071671 6.147517 46 1 0 -0.461463 6.479598 3.636290 47 1 0 -2.238106 6.448339 3.586518 48 1 0 -1.328937 7.383181 2.382546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864250 0.000000 3 F 8.733109 5.428644 0.000000 4 O 4.635412 4.239392 4.785612 0.000000 5 N 5.393519 3.920959 5.500704 2.796557 0.000000 6 N 5.838340 5.213129 6.137861 3.043760 1.348691 7 N 7.582732 5.393468 5.327483 4.326695 2.190163 8 N 2.554918 5.224859 7.419567 2.754033 4.300420 9 N 9.355583 12.633617 13.100920 8.972286 10.013151 10 C 7.129465 5.889209 5.992060 3.938771 2.076761 11 C 6.571784 4.087132 4.971964 3.668233 1.348109 12 C 4.053795 3.015558 5.780520 2.424055 1.438170 13 C 4.016316 2.882139 4.876732 1.400714 2.470770 14 C 2.850378 2.983462 5.903707 2.437687 3.827626 15 C 3.745116 3.809463 5.661087 2.928745 5.016119 16 C 1.739042 4.190019 7.179655 2.931370 4.221067 17 C 1.716562 6.278964 9.534280 4.965633 5.831455 18 C 2.543362 6.297342 8.779886 4.057052 5.236718 19 C 8.189768 11.510958 12.200352 7.932332 9.008461 20 C 3.981870 7.574886 9.461167 4.720297 5.919023 21 C 4.704468 8.651481 10.794060 6.030907 6.884735 22 C 6.078557 9.876350 11.579737 6.912101 7.784751 23 C 6.764120 10.152725 11.168864 6.719855 7.843838 24 C 6.289984 9.255250 9.883946 5.571323 7.006988 25 C 4.972730 7.938926 8.960580 4.440631 5.997979 26 C 5.247334 2.379052 3.625400 2.349968 2.985482 27 C 6.422754 3.629743 2.350005 2.636662 3.581645 28 C 7.600141 4.087296 1.341356 4.023535 4.594050 29 C 7.835913 3.621490 2.352051 4.934768 5.084800 30 C 6.908141 2.348022 3.611057 4.787698 4.681645 31 C 5.575260 1.357955 4.070969 3.677109 3.673833 32 H 7.900018 6.962755 6.645851 4.665098 3.118336 33 H 6.784328 3.492989 4.684470 4.141905 2.136723 34 H 4.131943 4.777599 5.740662 0.974870 3.120938 35 H 2.848802 2.256506 6.239815 3.357768 4.123802 36 H 2.454866 7.189684 10.613535 6.027809 6.751289 37 H 4.430303 8.649546 11.312885 6.528146 7.124304 38 H 6.783526 10.735322 12.617178 7.930790 8.623196 39 H 7.116171 9.706907 9.733468 5.767551 7.351623 40 H 4.906001 7.327562 7.972423 3.603310 5.528441 41 H 6.566105 4.516081 2.597019 2.234520 3.670522 42 H 8.875258 4.510982 2.592020 5.978592 6.048006 43 H 7.343121 2.557700 4.511990 5.757630 5.425767 44 H 4.147295 2.310346 6.075954 3.361127 2.076669 45 H 3.447058 3.824459 6.738907 2.745769 2.037296 46 H 4.227786 4.648475 5.551535 2.575363 5.108350 47 H 3.523390 4.388816 6.639202 3.918417 5.933107 48 H 4.643024 3.487117 4.936368 3.313150 5.221182 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328250 6.299623 0.000000 9 N 8.971607 10.982918 7.627027 0.000000 10 C 1.321009 1.357890 5.594307 9.664653 0.000000 11 C 2.205725 1.317773 5.568718 11.132115 2.082089 12 C 2.418199 3.591944 3.338357 9.966879 3.454964 13 C 3.272235 4.321676 2.944599 9.959669 4.223029 14 C 4.572720 5.829158 2.471360 10.035160 5.664135 15 C 5.680240 6.807320 3.163618 10.343586 6.673965 16 C 4.636079 6.352277 1.302436 8.888767 5.892722 17 C 5.883969 7.934901 2.304442 7.768570 7.203148 18 C 5.085685 7.222073 1.375637 6.865751 6.376248 19 C 8.029725 10.111180 6.475307 1.168766 8.814662 20 C 5.438453 7.669944 2.454151 5.398989 6.630521 21 C 6.311803 8.576677 3.722670 4.838423 7.466569 22 C 7.026191 9.268086 4.866291 3.514997 8.056694 23 C 6.974373 9.138528 5.077314 2.599057 7.889858 24 C 6.187510 8.285882 4.238428 3.518981 7.094564 25 C 5.370263 7.512589 2.857825 4.842403 6.424925 26 C 4.015880 4.260289 4.406475 11.292231 4.595113 27 C 4.357064 4.244871 5.177644 11.458728 4.643413 28 C 5.440964 4.805697 6.533491 12.772598 5.489533 29 C 6.146177 5.338978 7.199739 13.859791 6.209454 30 C 5.909850 5.347036 6.670751 13.731405 6.172806 31 C 4.915226 4.833727 5.335826 12.511935 5.420268 32 H 2.098682 2.148337 6.199028 9.308447 1.081124 33 H 3.233184 2.146560 6.076022 12.095125 3.142761 34 H 3.103390 4.807705 1.935350 8.110769 4.177521 35 H 5.074615 6.119503 3.319210 10.937613 6.123031 36 H 6.743403 8.828306 3.347062 7.724392 8.052090 37 H 6.665604 8.909438 4.061634 5.644671 7.860066 38 H 7.842329 10.073618 5.828046 3.489051 8.844151 39 H 6.476375 8.428050 4.882374 3.496872 7.244772 40 H 5.004733 7.012725 2.507117 5.660647 6.024780 41 H 4.118068 4.243441 4.925905 10.649580 4.387909 42 H 7.088755 6.052737 8.276941 14.860383 7.027199 43 H 6.714934 6.067159 7.428421 14.642676 6.969643 44 H 3.253441 3.987898 4.073964 10.914566 4.125936 45 H 2.493474 4.192338 2.732558 9.157497 3.735585 46 H 5.545494 6.777845 2.968466 9.601101 6.505876 47 H 6.584102 7.818508 3.477194 10.546934 7.646988 48 H 6.031400 6.808010 4.165107 11.291300 6.877413 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304445 1.554897 0.000000 14 C 4.747904 2.550071 1.563649 0.000000 15 C 5.799670 3.915480 2.550961 1.532837 0.000000 16 C 5.398538 2.952478 2.506676 1.501469 2.481875 17 C 7.140323 4.729177 4.785259 3.914215 4.696050 18 C 6.566800 4.325367 4.233838 3.664274 4.352016 19 C 10.170864 8.883502 8.870165 8.898482 9.238652 20 C 7.241250 5.291101 5.235091 4.919511 5.471365 21 C 8.213431 6.310852 6.468223 6.131624 6.771514 22 C 9.070812 7.388523 7.531336 7.326630 7.879241 23 C 9.064121 7.594325 7.571020 7.521885 7.912269 24 C 8.188488 6.769457 6.549039 6.575172 6.837755 25 C 7.234353 5.578536 5.298853 5.214863 5.530162 26 C 3.193669 2.500476 1.520111 2.535430 3.005836 27 C 3.505118 3.549051 2.527361 3.634941 3.696357 28 C 4.156081 4.682145 3.803578 4.789654 4.712298 29 C 4.520900 5.038525 4.344057 5.138000 5.153563 30 C 4.277719 4.361766 3.843309 4.427350 4.681200 31 C 3.628494 3.091630 2.556932 3.118307 3.634331 32 H 3.125424 4.440466 5.149374 6.560963 7.512605 33 H 1.080964 2.858907 3.495277 4.821335 5.815011 34 H 4.215040 2.624907 1.921614 2.517555 3.105797 35 H 4.912245 2.757045 2.171603 1.093879 2.160373 36 H 8.063965 5.684490 5.844628 4.953081 5.701243 37 H 8.461142 6.448664 6.752743 6.297309 7.059281 38 H 9.903923 8.242503 8.490886 8.261788 8.867066 39 H 8.437556 7.242780 6.900307 7.053267 7.172513 40 H 6.697714 5.112078 4.591789 4.584397 4.739067 41 H 3.752585 3.784728 2.716775 3.877877 3.845735 42 H 5.346223 6.082843 5.428265 6.192957 6.127375 43 H 4.970922 5.045139 4.692798 5.099409 5.394462 44 H 2.759414 1.091476 2.191806 2.837803 4.246127 45 H 3.315831 1.091663 2.183759 2.738530 4.175302 46 H 5.931429 4.199260 2.760675 2.162456 1.092018 47 H 6.775614 4.719225 3.508385 2.175913 1.093365 48 H 5.770934 4.236008 2.811574 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227153 1.371367 0.000000 19 C 7.729405 6.613808 5.697006 0.000000 20 C 3.589498 2.535897 1.466912 4.230235 0.000000 21 C 4.716720 3.035289 2.501087 3.718919 1.401970 22 C 5.971271 4.412368 3.772088 2.452439 2.423555 23 C 6.315913 5.208373 4.266734 1.430294 2.799946 24 C 5.529647 4.940366 3.758785 2.454167 2.423155 25 C 4.145871 3.758156 2.480777 3.721213 1.401720 26 C 3.850968 6.218345 5.724593 10.232394 6.719653 27 C 4.874096 7.224620 6.535335 10.465940 7.335740 28 C 6.135488 8.524811 7.894798 11.802054 8.721280 29 C 6.577682 8.974859 8.533232 12.848984 9.512161 30 C 5.862155 8.191709 7.934915 12.668104 9.052206 31 C 4.509298 6.818838 6.572954 11.426561 7.716726 32 H 6.666101 7.781069 6.865194 8.554915 6.899569 33 H 5.689444 7.583820 7.137598 11.105787 7.960632 34 H 2.466973 4.186297 3.162123 7.043704 3.747573 35 H 2.120460 4.265974 4.329912 9.787312 5.693261 36 H 3.493604 1.080798 2.212817 6.609943 2.938549 37 H 4.822862 2.750415 2.726366 4.587235 2.160746 38 H 6.864157 5.083293 4.650565 2.668745 3.409640 39 H 6.173744 5.880487 4.631049 2.672239 3.408908 40 H 3.759146 4.020377 2.676334 4.599034 2.149702 41 H 4.895919 7.126649 6.261042 9.700357 6.873244 42 H 7.646494 10.046885 9.614013 13.866405 10.585832 43 H 6.503872 8.747590 8.633289 13.561090 9.826180 44 H 3.391147 5.110836 4.976081 9.816528 6.080043 45 H 2.538499 3.851709 3.471631 8.058680 4.408679 46 H 2.756598 4.809065 4.181354 8.533404 5.063968 47 H 2.706569 4.537232 4.425167 9.433901 5.599590 48 H 3.435128 5.729182 5.403298 10.203429 6.511427 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788943 2.426206 1.401181 0.000000 25 C 2.415477 2.790285 2.412741 1.386619 0.000000 26 C 7.977120 9.013419 8.974376 7.877790 6.674451 27 C 8.648695 9.548231 9.309236 8.102429 7.029001 28 C 10.035106 10.933581 10.671078 9.444681 8.397105 29 C 10.789675 11.789226 11.654581 10.482853 9.352250 30 C 10.266642 11.368525 11.397023 10.317659 9.095475 31 C 8.908560 10.036230 10.125473 9.095913 7.839792 32 H 7.636684 8.050671 7.777636 7.043682 6.575320 33 H 8.968445 9.909003 9.950952 9.049679 8.015485 34 H 5.061432 5.945841 5.793686 4.687205 3.507609 35 H 6.794974 8.062343 8.387415 7.527297 6.153476 36 H 2.941075 4.260851 5.276683 5.282382 4.283412 37 H 1.085933 2.137056 3.392375 3.874550 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875521 39 H 3.874239 3.407447 2.155030 1.085331 2.151521 40 H 3.395962 3.875017 3.398653 2.147648 1.084777 41 H 8.202694 8.986082 8.615168 7.357523 6.387443 42 H 11.868871 12.856288 12.692985 11.502010 10.394415 43 H 10.994154 12.148883 12.261132 11.227679 9.972148 44 H 7.022311 8.176205 8.500323 7.740225 6.513327 45 H 5.323058 6.427612 6.747915 6.051536 4.866274 46 H 6.429044 7.407168 7.270213 6.100341 4.873244 47 H 6.816236 7.962961 8.093415 7.106278 5.795659 48 H 7.825889 8.918785 8.901104 7.775251 6.498319 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571797 5.487218 6.306085 7.116023 7.182084 33 H 2.989444 3.377191 3.751277 3.807342 3.456373 34 H 3.193783 3.607897 4.995354 5.875805 5.633260 35 H 2.757314 4.045236 5.007575 5.056806 4.096120 36 H 7.272412 8.299889 9.595428 10.015311 9.187556 37 H 8.271309 9.084091 10.456206 11.095513 10.447775 38 H 9.987261 10.564931 11.950622 12.776972 12.312094 39 H 8.110946 8.150666 9.438975 10.570605 10.547331 40 H 5.866926 6.110119 7.457071 8.459634 8.291547 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711090 3.937637 4.861627 4.910539 3.989972 45 H 3.451617 4.469065 5.685091 6.099250 5.399205 46 H 3.329325 3.690759 4.799104 5.505096 5.269597 47 H 4.014937 4.757335 5.694850 6.019822 5.451258 48 H 2.667955 3.212435 3.980559 4.301662 3.905923 31 32 33 34 35 31 C 0.000000 32 H 6.463088 0.000000 33 H 3.022556 4.157387 0.000000 34 H 4.431273 4.800285 4.800437 0.000000 35 H 2.815107 7.094837 4.787311 3.515929 0.000000 36 H 7.816911 8.576573 8.518362 5.223454 5.213517 37 H 9.067374 8.098793 9.156849 5.587168 6.807489 38 H 10.965945 8.791756 10.750240 6.966259 8.935995 39 H 9.402592 7.104211 9.315944 4.983456 8.066982 40 H 7.092794 6.250910 7.429648 2.741709 5.604508 41 H 3.370407 5.086002 3.914657 3.164255 4.529045 42 H 3.392303 7.889209 4.569520 6.930118 6.067449 43 H 2.136292 7.998550 4.032712 6.554405 4.565090 44 H 2.767150 5.160414 2.733432 3.624330 2.602111 45 H 4.082683 4.580761 3.813213 2.537314 3.037174 46 H 4.264743 7.234197 6.100428 2.667790 3.062573 47 H 4.444905 8.479140 6.765175 3.926498 2.525888 48 H 3.092660 7.761393 5.618153 3.760924 2.483266 36 37 38 39 40 36 H 0.000000 37 H 2.330818 0.000000 38 H 4.731219 2.467753 0.000000 39 H 6.296310 4.959786 4.299591 0.000000 40 H 4.746830 4.296729 4.960273 2.483294 0.000000 41 H 8.201829 8.749880 10.023755 7.303792 5.427022 42 H 11.083756 12.180083 13.848136 11.548370 9.482576 43 H 9.694193 11.091133 13.061181 11.509916 9.209098 44 H 6.000076 7.019782 8.977132 8.267145 6.086229 45 H 4.752916 5.404355 7.238485 6.642717 4.578690 46 H 5.825001 6.874976 8.440346 6.319756 3.974529 47 H 5.436522 7.019788 8.906573 7.510943 5.109115 48 H 6.733846 8.116930 9.917195 8.031547 5.642537 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423695 5.905344 4.471902 0.000000 45 H 4.544721 7.154067 6.047151 1.775763 0.000000 46 H 3.528965 6.471841 6.104922 4.763978 4.384971 47 H 4.924653 6.946414 6.032947 4.946429 4.832054 48 H 3.565929 5.209324 4.607618 4.432744 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342916 0.0740235 0.0660830 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0487776820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9944118488 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001084 -0.000008707 0.000004960 2 9 -0.000000665 -0.000000983 0.000000629 3 9 -0.000000610 0.000001493 0.000001880 4 8 -0.000002118 -0.000004842 0.000001882 5 7 -0.000002425 -0.000000059 0.000000594 6 7 -0.000000130 -0.000001420 0.000000840 7 7 -0.000002861 -0.000000034 0.000000866 8 7 0.000002086 -0.000001413 -0.000000613 9 7 -0.009858290 0.005780134 -0.008823708 10 6 -0.000000411 0.000000735 0.000001437 11 6 -0.000000453 0.000002450 0.000000220 12 6 0.000000641 0.000000228 0.000000200 13 6 0.000002645 0.000000016 -0.000000591 14 6 -0.000000178 -0.000001802 -0.000002353 15 6 -0.000002422 -0.000001385 -0.000000369 16 6 0.000007866 -0.000001365 -0.000000038 17 6 -0.000007229 0.000003985 0.000001500 18 6 0.000011262 -0.000004727 0.000000850 19 6 0.009591816 -0.005624011 0.008587566 20 6 -0.000025832 0.000014177 -0.000023422 21 6 0.000019629 -0.000018825 0.000041636 22 6 -0.000128740 0.000059464 0.000057339 23 6 0.000314379 -0.000184293 0.000283024 24 6 0.000024376 0.000002756 -0.000151469 25 6 0.000042277 -0.000017276 0.000014972 26 6 0.000000114 0.000000400 -0.000000524 27 6 0.000000959 0.000000206 0.000000668 28 6 0.000002726 0.000000306 -0.000000680 29 6 0.000000290 0.000000545 0.000000336 30 6 0.000000652 -0.000000107 -0.000000177 31 6 0.000000740 -0.000000357 -0.000000644 32 1 -0.000001259 0.000001173 0.000001252 33 1 -0.000000755 0.000000589 0.000000494 34 1 0.000003352 0.000005000 -0.000002241 35 1 0.000001728 0.000002524 0.000001091 36 1 -0.000001425 -0.000000405 0.000000074 37 1 0.000002508 -0.000003638 0.000003481 38 1 0.000001934 -0.000001301 -0.000005214 39 1 -0.000003595 0.000002128 0.000004367 40 1 0.000004463 -0.000002123 0.000001947 41 1 0.000000968 0.000000915 0.000000105 42 1 0.000000863 0.000000559 0.000000312 43 1 0.000000379 -0.000000229 -0.000000227 44 1 -0.000000568 -0.000000624 -0.000001284 45 1 -0.000001085 0.000001175 0.000000572 46 1 0.000001128 -0.000000158 -0.000000505 47 1 0.000001030 -0.000000921 -0.000001411 48 1 0.000001326 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858290 RMS 0.001679325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437802 RMS 0.000895793 Search for a local minimum. Step number 271 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313805 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07666 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10449 -0.00000 0.00000 -0.00000 -0.00000 -3.10449 D5 1.19002 -0.00000 0.00000 -0.00001 -0.00001 1.19001 D6 -0.92806 -0.00000 0.00000 -0.00001 -0.00001 -0.92807 D7 -3.03156 -0.00000 0.00000 -0.00001 -0.00001 -3.03156 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04809 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58750 0.00000 0.00000 0.00000 0.00000 -1.58750 D15 2.55552 0.00000 0.00000 0.00000 0.00000 2.55553 D16 0.50326 0.00000 0.00000 0.00000 0.00000 0.50326 D17 1.42478 0.00000 0.00000 0.00000 0.00000 1.42478 D18 -0.71538 0.00000 0.00000 0.00000 0.00000 -0.71537 D19 -2.76764 0.00000 0.00000 0.00000 0.00000 -2.76764 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13239 0.00000 0.00000 0.00000 0.00000 3.13240 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01142 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02029 0.00000 0.00000 0.00000 0.00000 -1.02029 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09910 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02289 -0.00000 0.00000 -0.00000 -0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10007 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33724 0.00000 0.00000 0.00001 0.00001 2.33726 D64 -0.80208 0.00000 0.00000 0.00001 0.00001 -0.80207 D65 -1.81421 0.00000 0.00000 0.00002 0.00002 -1.81420 D66 1.32965 0.00000 0.00000 0.00001 0.00001 1.32966 D67 0.27468 0.00000 0.00000 0.00001 0.00001 0.27469 D68 -2.86464 0.00000 0.00000 0.00001 0.00001 -2.86463 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84771 0.00000 0.00000 0.00002 0.00002 2.84772 D74 -0.29335 0.00000 0.00000 0.00002 0.00002 -0.29333 D75 -0.30862 0.00000 0.00000 0.00002 0.00002 -0.30860 D76 2.83351 0.00000 0.00000 0.00002 0.00002 2.83353 D77 3.12855 -0.00000 0.00000 -0.00000 -0.00000 3.12855 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01018 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13785 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033041 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998024 7.961083 6.676813 2 9 0 -2.063404 10.764446 2.813103 3 9 0 2.428171 9.543220 0.019447 4 8 0 1.047368 8.399053 4.456381 5 7 0 1.089277 11.115979 5.117640 6 7 0 2.052187 10.814271 6.012486 7 7 0 2.795863 12.356034 4.528889 8 7 0 -0.522284 7.365026 6.469305 9 7 0 3.799484 4.343711 11.942513 10 6 0 3.049239 11.585968 5.618231 11 6 0 1.553871 12.025562 4.237746 12 6 0 -0.155830 10.396237 5.119417 13 6 0 -0.093577 9.161740 4.176099 14 6 0 -1.385970 8.299002 4.350493 15 6 0 -1.354244 7.072954 3.431042 16 6 0 -1.511477 7.857978 5.780234 17 6 0 -2.202932 7.294766 8.044434 18 6 0 -0.884974 7.047012 7.757596 19 6 0 3.019540 4.801005 11.244347 20 6 0 0.116442 6.480657 8.667620 21 6 0 -0.086222 6.463789 10.054837 22 6 0 0.860549 5.912033 10.902944 23 6 0 2.040301 5.370664 10.372405 24 6 0 2.258105 5.393348 8.988237 25 6 0 1.302659 5.944203 8.147886 26 6 0 0.035814 9.647295 2.741446 27 6 0 1.180425 9.352293 2.001663 28 6 0 1.317443 9.841196 0.709895 29 6 0 0.344301 10.630048 0.111233 30 6 0 -0.802749 10.932001 0.839299 31 6 0 -0.936544 10.439955 2.128312 32 1 0 3.994682 11.598032 6.142464 33 1 0 0.957884 12.408537 3.421283 34 1 0 0.911093 8.008013 5.338917 35 1 0 -2.250485 8.921002 4.100890 36 1 0 -2.741298 7.098948 8.960919 37 1 0 -0.982923 6.906080 10.478565 38 1 0 0.702605 5.903984 11.976658 39 1 0 3.174535 4.976756 8.582614 40 1 0 1.463215 5.959325 7.075166 41 1 0 1.963181 8.752231 2.448975 42 1 0 0.488677 10.996781 -0.899295 43 1 0 -1.595877 11.543907 0.422347 44 1 0 -0.965859 11.065357 4.823695 45 1 0 -0.324186 10.071394 6.147942 46 1 0 -0.461045 6.479321 3.636705 47 1 0 -2.237689 6.447954 3.587076 48 1 0 -1.328676 7.382863 2.383041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864218 0.000000 3 F 8.733114 5.428642 0.000000 4 O 4.635443 4.239380 4.785616 0.000000 5 N 5.393554 3.920951 5.500708 2.796553 0.000000 6 N 5.838377 5.213119 6.137871 3.043748 1.348693 7 N 7.582763 5.393472 5.327494 4.326683 2.190160 8 N 2.554924 5.224837 7.419594 2.754066 4.300439 9 N 9.328403 12.607356 13.079561 8.947744 9.989381 10 C 7.129501 5.889207 5.992073 3.938757 2.076760 11 C 6.571818 4.087138 4.971969 3.668230 1.348110 12 C 4.053829 3.015543 5.780519 2.424056 1.438166 13 C 4.016337 2.882125 4.876730 1.400716 2.470767 14 C 2.850381 2.983438 5.903703 2.437695 3.827626 15 C 3.745105 3.809445 5.661083 2.928753 5.016119 16 C 1.739053 4.189994 7.179662 2.931389 4.221081 17 C 1.716548 6.278931 9.534310 4.965684 5.831503 18 C 2.543344 6.297303 8.779917 4.057090 5.236748 19 C 8.188989 11.510205 12.199865 7.931702 9.007850 20 C 3.981818 7.574824 9.461199 4.720319 5.919036 21 C 4.704416 8.651452 10.794171 6.031002 6.884809 22 C 6.078436 9.876282 11.579874 6.912189 7.784801 23 C 6.764052 10.152651 11.168904 6.719851 7.843829 24 C 6.289900 9.255075 9.883803 5.571164 7.006867 25 C 4.972699 7.938831 8.960537 4.440571 5.997932 26 C 5.247342 2.379050 3.625395 2.349968 2.985484 27 C 6.422767 3.629744 2.350001 2.636666 3.581649 28 C 7.600144 4.087297 1.341352 4.023539 4.594055 29 C 7.835902 3.621492 2.352049 4.934770 5.084804 30 C 6.908122 2.348026 3.611055 4.787696 4.681646 31 C 5.575246 1.357956 4.070965 3.677104 3.673832 32 H 7.900055 6.962752 6.645867 4.665083 3.118336 33 H 6.784359 3.493007 4.684472 4.141907 2.136725 34 H 4.131993 4.777583 5.740658 0.974861 3.120924 35 H 2.848797 2.256475 6.239804 3.357773 4.123798 36 H 2.454858 7.189650 10.613567 6.027863 6.751344 37 H 4.430236 8.649494 11.312968 6.528228 7.124380 38 H 6.783412 10.735253 12.617311 7.930877 8.623256 39 H 7.116092 9.706730 9.733318 5.767387 7.351490 40 H 4.905953 7.327442 7.972366 3.603226 5.528365 41 H 6.566132 4.516081 2.597016 2.234530 3.670529 42 H 8.875244 4.510986 2.592019 5.978594 6.048010 43 H 7.343091 2.557705 4.511988 5.757627 5.425767 44 H 4.147320 2.310332 6.075948 3.361128 2.076668 45 H 3.447105 3.824441 6.738909 2.745772 2.037291 46 H 4.227782 4.648460 5.551540 2.575374 5.108353 47 H 3.523371 4.388795 6.639195 3.918428 5.933110 48 H 4.643009 3.487102 4.936356 3.313150 5.221176 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328265 6.299641 0.000000 9 N 8.949102 10.962044 7.600134 0.000000 10 C 1.321009 1.357891 5.594323 9.644154 0.000000 11 C 2.205730 1.317770 5.568740 11.109323 2.082092 12 C 2.418194 3.591938 3.338372 9.941440 3.454959 13 C 3.272228 4.321670 2.944616 9.934109 4.223022 14 C 4.572715 5.829156 2.471361 10.008598 5.664131 15 C 5.680235 6.807318 3.163621 10.317694 6.673960 16 C 4.636088 6.352287 1.302430 8.861719 5.892732 17 C 5.884026 7.934950 2.304462 7.741624 7.203205 18 C 5.085722 7.222107 1.375635 6.838532 6.376287 19 C 8.029167 10.110681 6.474546 1.142307 8.814181 20 C 5.438480 7.669971 2.454113 5.371802 6.630556 21 C 6.311901 8.576775 3.722690 4.812147 7.466680 22 C 7.026274 9.268180 4.866269 3.489653 8.056804 23 C 6.974374 9.138542 5.077254 2.571886 7.889875 24 C 6.187399 8.285769 4.238289 3.493614 7.094461 25 C 5.370223 7.512548 2.857759 4.816109 6.424889 26 C 4.015880 4.260292 4.406490 11.267336 4.595114 27 C 4.357069 4.244876 5.177670 11.435291 4.643419 28 C 5.440973 4.805710 6.533514 12.749689 5.489545 29 C 6.146185 5.338995 7.199751 13.836023 6.209469 30 C 5.909854 5.347051 6.670752 13.706476 6.172817 31 C 4.915225 4.833735 5.335825 12.486502 5.420272 32 H 2.098682 2.148339 6.199044 9.289987 1.081124 33 H 3.233189 2.146558 6.076046 12.071763 3.142764 34 H 3.103365 4.807680 1.935401 8.085629 4.177493 35 H 5.074608 6.119497 3.319206 10.910764 6.123025 36 H 6.743470 8.828363 3.347083 7.698250 8.052157 37 H 6.665712 8.909538 4.061649 5.619635 7.860186 38 H 7.842426 10.073726 5.828031 3.467892 8.844277 39 H 6.476250 8.427919 4.882251 3.475663 7.244649 40 H 5.004666 7.012657 2.507044 5.635551 6.024719 41 H 4.118075 4.243442 4.925943 10.627056 4.387912 42 H 7.088764 6.052756 8.276953 14.837009 7.027216 43 H 6.714937 6.067175 7.428415 14.617352 6.969654 44 H 3.253439 3.987895 4.073972 10.888829 4.125934 45 H 2.493464 4.192328 2.732572 9.131707 3.735575 46 H 5.545490 6.777846 2.968475 9.575980 6.505873 47 H 6.584100 7.818508 3.477194 10.520866 7.646986 48 H 6.031389 6.808003 4.165109 11.265788 6.877403 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304445 1.554898 0.000000 14 C 4.747907 2.550075 1.563653 0.000000 15 C 5.799675 3.915484 2.550964 1.532837 0.000000 16 C 5.398554 2.952494 2.506688 1.501470 2.481871 17 C 7.140369 4.729215 4.785288 3.914219 4.696046 18 C 6.566831 4.325384 4.233852 3.664263 4.352005 19 C 10.170293 8.882813 8.869478 8.897737 9.237936 20 C 7.241268 5.291092 5.235082 4.919472 5.471333 21 C 8.213511 6.310893 6.468273 6.131630 6.771530 22 C 9.070876 7.388525 7.531361 7.326601 7.879236 23 C 9.064122 7.594291 7.570991 7.521829 7.912221 24 C 8.188368 6.769324 6.548882 6.575011 6.837583 25 C 7.234309 5.578478 5.298784 5.214786 5.530083 26 C 3.193676 2.500477 1.520110 2.535428 3.005833 27 C 3.505125 3.549055 2.527363 3.634943 3.696357 28 C 4.156090 4.682145 3.803578 4.789651 4.712294 29 C 4.520910 5.038522 4.344054 5.137990 5.153553 30 C 4.277730 4.361760 3.843303 4.427337 4.681188 31 C 3.628503 3.091624 2.556924 3.118294 3.634319 32 H 3.125426 4.440460 5.149366 6.560958 7.512599 33 H 1.080964 2.858910 3.495283 4.821344 5.815021 34 H 4.215026 2.624904 1.921613 2.517570 3.105813 35 H 4.912244 2.757045 2.171604 1.093879 2.160376 36 H 8.064017 5.684532 5.844660 4.953087 5.701240 37 H 8.461220 6.448701 6.752779 6.297297 7.059271 38 H 9.903996 8.242512 8.490913 8.261759 8.867055 39 H 8.437422 7.242640 6.900146 7.053111 7.172348 40 H 6.697641 5.111991 4.591694 4.584298 4.738974 41 H 3.752590 3.784735 2.716783 3.877886 3.845742 42 H 5.346234 6.082839 5.428261 6.192946 6.127364 43 H 4.970933 5.045131 4.692790 5.099392 5.394446 44 H 2.759414 1.091476 2.191806 2.837804 4.246129 45 H 3.315828 1.091664 2.183761 2.738536 4.175309 46 H 5.931435 4.199265 2.760680 2.162457 1.092018 47 H 6.775619 4.719232 3.508390 2.175916 1.093366 48 H 5.770932 4.236005 2.811570 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227135 1.371375 0.000000 19 C 7.728631 6.613055 5.696246 0.000000 20 C 3.589448 2.535868 1.466880 4.229507 0.000000 21 C 4.716709 3.035244 2.501094 3.718272 1.402044 22 C 5.971212 4.412250 3.772035 2.451975 2.423572 23 C 6.315845 5.208324 4.266686 1.429582 2.799930 24 C 5.529506 4.940344 3.758727 2.453709 2.423171 25 C 4.145802 3.758176 2.480777 3.720572 1.401791 26 C 3.850974 6.218364 5.724603 10.231739 6.719646 27 C 4.874107 7.224652 6.535362 10.465361 7.335758 28 C 6.135493 8.524834 7.894820 11.801497 8.721297 29 C 6.577679 8.974864 8.533237 12.848381 9.512157 30 C 5.862145 8.191700 7.934905 12.667439 9.052181 31 C 4.509290 6.818831 6.572942 11.425869 7.716695 32 H 6.666109 7.781131 6.865237 8.554513 6.899616 33 H 5.689462 7.583860 7.137624 11.105192 7.960643 34 H 2.467006 4.186369 3.162180 7.043050 3.747606 35 H 2.120460 4.265964 4.329891 9.786548 5.693212 36 H 3.493615 1.080800 2.212831 6.609224 2.938534 37 H 4.822841 2.750363 2.726377 4.586663 2.160812 38 H 6.864104 5.083189 4.650528 2.668526 3.409673 39 H 6.173612 5.880472 4.631007 2.672028 3.408940 40 H 3.759059 4.020388 2.676335 4.598470 2.149767 41 H 4.895940 7.126700 6.261087 9.699827 6.873285 42 H 7.646490 10.046887 9.614018 13.865820 10.585830 43 H 6.503856 8.747566 8.633268 13.560401 9.826142 44 H 3.391158 5.110857 4.976084 9.815818 6.080018 45 H 2.538520 3.851757 3.471651 8.057969 4.408665 46 H 2.756596 4.809074 4.181355 8.532727 5.063951 47 H 2.706565 4.537216 4.425148 9.433170 5.599547 48 H 3.435123 5.729175 5.403286 10.202731 6.511396 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789148 2.426582 1.401383 0.000000 25 C 2.415662 2.790491 2.412788 1.386545 0.000000 26 C 7.977173 9.013458 8.974356 7.877629 6.674382 27 C 8.648784 9.548325 9.309247 8.102275 7.028945 28 C 10.035192 10.933678 10.671095 9.444529 8.397051 29 C 10.789733 11.789284 11.654578 10.482694 9.352186 30 C 10.266668 11.368535 11.396995 10.317494 9.095400 31 C 8.908578 10.036225 10.125433 9.095747 7.839713 32 H 7.636812 8.050811 7.777668 7.043595 6.575294 33 H 8.968513 9.909051 9.950948 9.049554 8.015438 34 H 5.061538 5.945930 5.793679 4.687051 3.507554 35 H 6.794956 8.062281 8.387350 7.527144 6.153401 36 H 2.941005 4.260696 5.276641 5.282409 4.283462 37 H 1.085928 2.136965 3.392441 3.874752 3.403111 38 H 2.151518 1.085299 2.155804 3.407491 3.875717 39 H 3.874434 3.407815 2.155226 1.085321 2.151479 40 H 3.396127 3.875220 3.398726 2.147562 1.084774 41 H 8.202814 8.986218 8.615200 7.357378 6.387401 42 H 11.868931 12.856352 12.692988 11.501853 10.394354 43 H 10.994159 12.148866 12.261092 11.227512 9.972068 44 H 7.022324 8.176172 8.500277 7.740093 6.513266 45 H 5.323089 6.427592 6.747870 6.051415 4.866221 46 H 6.429086 7.407203 7.270179 6.100164 4.873167 47 H 6.816230 7.962927 8.093358 7.106117 5.795586 48 H 7.825908 8.918788 8.901061 7.775074 6.498238 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571798 5.487224 6.306098 7.116040 7.182096 33 H 2.989456 3.377200 3.751286 3.807353 3.456390 34 H 3.193778 3.607894 4.995350 5.875799 5.633252 35 H 2.757308 4.045233 5.007565 5.056789 4.096099 36 H 7.272432 8.299924 9.595452 10.015316 9.187545 37 H 8.271342 9.084157 10.456266 11.095542 10.447772 38 H 9.987299 10.565022 11.950716 12.777026 12.312100 39 H 8.110779 8.150504 9.438817 10.570442 10.547163 40 H 5.866832 6.110044 7.456999 8.459550 8.291449 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711090 3.937638 4.861624 4.910531 3.989962 45 H 3.451619 4.469071 5.685093 6.099248 5.399199 46 H 3.329327 3.690766 4.799108 5.505095 5.269592 47 H 4.014934 4.757334 5.694843 6.019807 5.451239 48 H 2.667946 3.212427 3.980548 4.301648 3.905908 31 32 33 34 35 31 C 0.000000 32 H 6.463092 0.000000 33 H 3.022573 4.157389 0.000000 34 H 4.431264 4.800255 4.800429 0.000000 35 H 2.815088 7.094831 4.787316 3.515941 0.000000 36 H 7.816905 8.576647 8.518407 5.223529 5.213509 37 H 9.067368 8.098935 9.156910 5.587265 6.807450 38 H 10.965938 8.791916 10.750294 6.966348 8.935932 39 H 9.402422 7.104102 9.315806 4.983297 8.066831 40 H 7.092691 6.250862 7.429573 2.741627 5.604411 41 H 3.370408 5.086004 3.914662 3.164256 4.529049 42 H 3.392301 7.889229 4.569530 6.930113 6.067430 43 H 2.136292 7.998563 4.032728 6.554396 4.565065 44 H 2.767143 5.160413 2.733437 3.624329 2.602109 45 H 4.082677 4.580750 3.813215 2.537317 3.037178 46 H 4.264737 7.234192 6.100440 2.667806 3.062576 47 H 4.444890 8.479137 6.765185 3.926521 2.525893 48 H 3.092647 7.761381 5.618158 3.760928 2.483265 36 37 38 39 40 36 H 0.000000 37 H 2.330736 0.000000 38 H 4.731077 2.467688 0.000000 39 H 6.296339 4.959977 4.299968 0.000000 40 H 4.746866 4.296867 4.960466 2.483235 0.000000 41 H 8.201883 8.749978 10.023887 7.303637 5.426963 42 H 11.083757 12.180113 13.848196 11.548209 9.482495 43 H 9.694167 11.091108 13.061159 11.509746 9.208995 44 H 6.000101 7.019789 8.977106 8.267006 6.086139 45 H 4.752969 5.404392 7.238477 6.642591 4.578609 46 H 5.825011 6.874993 8.440374 6.319585 3.974441 47 H 5.436507 7.019753 8.906533 7.510792 5.109033 48 H 6.733839 8.116919 9.917191 8.031373 5.642441 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423700 5.905336 4.471890 0.000000 45 H 4.544732 7.154064 6.047142 1.775763 0.000000 46 H 3.528979 6.471840 6.104914 4.763981 4.384978 47 H 4.924660 6.946397 6.032924 4.946433 4.832065 48 H 3.565927 5.209309 4.607603 4.432741 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344382 0.0740777 0.0661356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9352314151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8808846378 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000231 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002304 0.000007104 -0.000028142 2 9 0.000002195 0.000000906 -0.000004333 3 9 0.000007258 -0.000000174 -0.000003848 4 8 0.000002479 0.000005521 -0.000012302 5 7 0.000004651 0.000002419 0.000001593 6 7 -0.000001287 0.000003378 -0.000004046 7 7 0.000005658 0.000004056 0.000001173 8 7 -0.000005748 0.000011365 0.000003765 9 7 0.035488311 -0.020801948 0.031763042 10 6 -0.000003288 0.000001210 -0.000000890 11 6 -0.000004192 -0.000003147 0.000004425 12 6 -0.000005622 -0.000003638 0.000002049 13 6 -0.000001982 -0.000009350 0.000001765 14 6 0.000001395 -0.000005345 0.000000252 15 6 -0.000000535 0.000004253 -0.000003525 16 6 -0.000024012 0.000007088 -0.000000566 17 6 0.000028138 -0.000008361 -0.000005623 18 6 -0.000042095 0.000008230 -0.000007042 19 6 -0.034531801 0.020245065 -0.030908518 20 6 0.000093141 -0.000049044 0.000083840 21 6 -0.000078661 0.000053479 -0.000152629 22 6 0.000461165 -0.000213809 -0.000206592 23 6 -0.001132911 0.000663575 -0.001017824 24 6 -0.000087434 -0.000008778 0.000546408 25 6 -0.000145259 0.000076185 -0.000052337 26 6 0.000003334 0.000000880 0.000002690 27 6 -0.000000340 0.000002182 -0.000000913 28 6 -0.000005969 0.000002326 0.000004202 29 6 0.000002199 -0.000000052 -0.000000457 30 6 -0.000000403 0.000000363 0.000000147 31 6 -0.000001887 -0.000000147 0.000001174 32 1 -0.000001024 0.000001201 0.000001168 33 1 -0.000000912 -0.000000059 0.000000722 34 1 -0.000005733 -0.000005769 0.000014340 35 1 0.000002250 0.000001069 0.000000931 36 1 0.000003222 -0.000001800 -0.000003909 37 1 -0.000013601 0.000006895 -0.000014438 38 1 -0.000011178 0.000002342 0.000018192 39 1 0.000014688 -0.000004112 -0.000013657 40 1 -0.000014669 0.000006888 -0.000006583 41 1 -0.000000055 0.000000525 0.000001772 42 1 0.000000872 0.000000615 -0.000000004 43 1 0.000000196 -0.000000175 -0.000000377 44 1 0.000000151 -0.000000229 -0.000000864 45 1 -0.000002277 -0.000001826 -0.000001653 46 1 0.000000974 -0.000000294 0.000000706 47 1 0.000001306 0.000000522 0.000000510 48 1 0.000001596 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488311 RMS 0.006045046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971574 RMS 0.003224573 Search for a local minimum. Step number 272 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91556 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93359 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89998 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07666 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10449 0.00000 0.00000 0.00000 0.00000 -3.10449 D5 1.19001 0.00000 0.00000 0.00000 0.00000 1.19001 D6 -0.92807 0.00000 0.00000 0.00000 0.00000 -0.92807 D7 -3.03156 -0.00000 0.00000 -0.00000 -0.00000 -3.03156 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58750 0.00000 0.00000 0.00000 0.00000 -1.58750 D15 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 D16 0.50326 0.00000 0.00000 0.00000 0.00000 0.50326 D17 1.42478 0.00000 0.00000 0.00000 0.00000 1.42478 D18 -0.71537 0.00000 0.00000 0.00000 0.00000 -0.71537 D19 -2.76764 -0.00000 0.00000 -0.00000 -0.00000 -2.76764 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13240 0.00000 0.00000 0.00000 0.00000 3.13240 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02029 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09910 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02289 0.00000 0.00000 0.00000 0.00000 -1.02289 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04242 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33726 0.00000 0.00000 0.00000 0.00000 2.33726 D64 -0.80207 0.00001 0.00000 0.00001 0.00001 -0.80206 D65 -1.81420 0.00000 0.00000 0.00000 0.00000 -1.81419 D66 1.32966 0.00000 0.00000 0.00000 0.00000 1.32967 D67 0.27469 0.00000 0.00000 0.00000 0.00000 0.27470 D68 -2.86463 0.00000 0.00000 0.00000 0.00000 -2.86463 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84772 -0.00000 0.00000 -0.00000 -0.00000 2.84772 D74 -0.29333 -0.00000 0.00000 -0.00000 -0.00000 -0.29333 D75 -0.30860 0.00000 0.00000 0.00000 0.00000 -0.30860 D76 2.83353 0.00000 0.00000 0.00000 0.00000 2.83353 D77 3.12855 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01018 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13785 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033057 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998580 7.961537 6.676196 2 9 0 -2.063476 10.764841 2.812509 3 9 0 2.428269 9.543275 0.019271 4 8 0 1.046986 8.399225 4.456082 5 7 0 1.089030 11.116156 5.117331 6 7 0 2.051849 10.814393 6.012254 7 7 0 2.795747 12.356099 4.528710 8 7 0 -0.522865 7.365333 6.468872 9 7 0 3.816977 4.332921 11.959026 10 6 0 3.048983 11.586023 5.618076 11 6 0 1.553755 12.025703 4.237471 12 6 0 -0.156128 10.396496 5.119007 13 6 0 -0.093880 9.161991 4.175700 14 6 0 -1.386342 8.299343 4.349991 15 6 0 -1.354624 7.073290 3.430548 16 6 0 -1.511986 7.858340 5.779726 17 6 0 -2.203603 7.295175 8.043880 18 6 0 -0.885646 7.047341 7.757146 19 6 0 3.019033 4.800840 11.244638 20 6 0 0.115700 6.480923 8.667260 21 6 0 -0.086997 6.464052 10.054398 22 6 0 0.859793 5.912198 10.902545 23 6 0 2.039394 5.370830 10.372193 24 6 0 2.257234 5.393501 8.988235 25 6 0 1.301881 5.944412 8.147694 26 6 0 0.035669 9.647534 2.741056 27 6 0 1.180325 9.352448 2.001377 28 6 0 1.317497 9.841335 0.709620 29 6 0 0.344467 10.630254 0.110864 30 6 0 -0.802628 10.932292 0.838825 31 6 0 -0.936577 10.440263 2.127828 32 1 0 3.994385 11.598027 6.142385 33 1 0 0.957858 12.408712 3.420958 34 1 0 0.910602 8.008196 5.338616 35 1 0 -2.250796 8.921397 4.100315 36 1 0 -2.742041 7.099393 8.960329 37 1 0 -0.983693 6.906389 10.478100 38 1 0 0.701790 5.904159 11.976261 39 1 0 3.173683 4.976848 8.582690 40 1 0 1.462549 5.959497 7.074987 41 1 0 1.962997 8.752332 2.448765 42 1 0 0.488961 10.996971 -0.899652 43 1 0 -1.595674 11.544253 0.421797 44 1 0 -0.966086 11.065671 4.823214 45 1 0 -0.324594 10.071667 6.147518 46 1 0 -0.461480 6.479599 3.636284 47 1 0 -2.238123 6.448350 3.586516 48 1 0 -1.328952 7.383190 2.382545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864259 0.000000 3 F 8.733111 5.428644 0.000000 4 O 4.635416 4.239392 4.785612 0.000000 5 N 5.393537 3.920959 5.500703 2.796558 0.000000 6 N 5.838359 5.213129 6.137856 3.043757 1.348691 7 N 7.582750 5.393468 5.327482 4.326695 2.190163 8 N 2.554918 5.224857 7.419567 2.754032 4.300412 9 N 9.355584 12.633610 13.100918 8.972282 10.013130 10 C 7.129483 5.889209 5.992055 3.938769 2.076761 11 C 6.571802 4.087132 4.971965 3.668235 1.348109 12 C 4.053812 3.015558 5.780519 2.424055 1.438170 13 C 4.016323 2.882140 4.876732 1.400715 2.470770 14 C 2.850378 2.983462 5.903707 2.437687 3.827625 15 C 3.745105 3.809461 5.661087 2.928746 5.016119 16 C 1.739043 4.190020 7.179656 2.931370 4.221069 17 C 1.716562 6.278969 9.534282 4.965637 5.831468 18 C 2.543362 6.297342 8.779887 4.057053 5.236719 19 C 8.189769 11.510951 12.200350 7.932328 9.008441 20 C 3.981870 7.574884 9.461168 4.720297 5.919017 21 C 4.704468 8.651486 10.794070 6.030917 6.884747 22 C 6.078557 9.876352 11.579745 6.912108 7.784756 23 C 6.764121 10.152720 11.168863 6.719853 7.843822 24 C 6.289985 9.255238 9.883936 5.571309 7.006952 25 C 4.972731 7.938914 8.960570 4.440617 5.997945 26 C 5.247340 2.379052 3.625400 2.349968 2.985482 27 C 6.422758 3.629743 2.350005 2.636662 3.581644 28 C 7.600144 4.087296 1.341356 4.023535 4.594049 29 C 7.835917 3.621490 2.352051 4.934768 5.084799 30 C 6.908147 2.348022 3.611057 4.787698 4.681644 31 C 5.575266 1.357955 4.070969 3.677109 3.673833 32 H 7.900036 6.962754 6.645844 4.665095 3.118336 33 H 6.784345 3.492990 4.684476 4.141909 2.136723 34 H 4.131948 4.777598 5.740663 0.974870 3.120933 35 H 2.848803 2.256506 6.239816 3.357768 4.123801 36 H 2.454866 7.189690 10.613537 6.027813 6.751305 37 H 4.430303 8.649559 11.312902 6.528164 7.124336 38 H 6.783526 10.735328 12.617191 7.930802 8.623212 39 H 7.116172 9.706889 9.733450 5.767530 7.351571 40 H 4.906003 7.327544 7.972403 3.603281 5.528388 41 H 6.566108 4.516081 2.597019 2.234520 3.670521 42 H 8.875262 4.510982 2.592020 5.978592 6.048006 43 H 7.343127 2.557700 4.511990 5.757630 5.425767 44 H 4.147315 2.310346 6.075953 3.361127 2.076669 45 H 3.447078 3.824459 6.738907 2.745770 2.037297 46 H 4.227775 4.648473 5.551535 2.575364 5.108351 47 H 3.523372 4.388814 6.639203 3.918418 5.933107 48 H 4.643015 3.487114 4.936369 3.313150 5.221181 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328240 6.299616 0.000000 9 N 8.971581 10.982891 7.627027 0.000000 10 C 1.321009 1.357890 5.594298 9.664624 0.000000 11 C 2.205725 1.317773 5.568712 11.132093 2.082089 12 C 2.418199 3.591944 3.338350 9.966863 3.454964 13 C 3.272233 4.321676 2.944596 9.959663 4.223028 14 C 4.572718 5.829158 2.471361 10.035161 5.664134 15 C 5.680239 6.807320 3.163626 10.343598 6.673963 16 C 4.636080 6.352279 1.302436 8.888767 5.892724 17 C 5.883984 7.934915 2.304442 7.768571 7.203163 18 C 5.085686 7.222075 1.375637 6.865751 6.376249 19 C 8.029701 10.111156 6.475307 1.168766 8.814635 20 C 5.438446 7.669938 2.454151 5.398990 6.630514 21 C 6.311819 8.576693 3.722672 4.838423 7.466586 22 C 7.026198 9.268093 4.866292 3.514997 8.056702 23 C 6.974353 9.138509 5.077315 2.599057 7.889836 24 C 6.187464 8.285839 4.238427 3.518981 7.094516 25 C 5.370221 7.512550 2.857823 4.842403 6.424882 26 C 4.015877 4.260289 4.406474 11.292226 4.595110 27 C 4.357060 4.244870 5.177644 11.458724 4.643409 28 C 5.440960 4.805696 6.533491 12.772595 5.489528 29 C 6.146174 5.338977 7.199739 13.859786 6.209451 30 C 5.909848 5.347035 6.670749 13.731399 6.172804 31 C 4.915224 4.833726 5.335824 12.511929 5.420267 32 H 2.098682 2.148337 6.199020 9.308414 1.081124 33 H 3.233184 2.146560 6.076017 12.095105 3.142761 34 H 3.103381 4.807700 1.935350 8.110764 4.177513 35 H 5.074613 6.119502 3.319209 10.937611 6.123030 36 H 6.743422 8.828324 3.347062 7.724394 8.052109 37 H 6.665643 8.909475 4.061638 5.644671 7.860107 38 H 7.842349 10.073639 5.828048 3.489051 8.844174 39 H 6.476309 8.427986 4.882371 3.496872 7.244700 40 H 5.004667 7.012665 2.507113 5.660646 6.024712 41 H 4.118063 4.243440 4.925904 10.649578 4.387904 42 H 7.088751 6.052735 8.276940 14.860379 7.027195 43 H 6.714933 6.067158 7.428419 14.642669 6.969641 44 H 3.253442 3.987897 4.073958 10.914551 4.125936 45 H 2.493475 4.192338 2.732549 9.157480 3.735586 46 H 5.545493 6.777847 2.968475 9.601117 6.505875 47 H 6.584101 7.818509 3.477203 10.546952 7.646987 48 H 6.031397 6.808010 4.165113 11.291312 6.877411 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304446 1.554897 0.000000 14 C 4.747904 2.550071 1.563649 0.000000 15 C 5.799672 3.915480 2.550961 1.532837 0.000000 16 C 5.398541 2.952480 2.506677 1.501470 2.481875 17 C 7.140335 4.729188 4.785263 3.914215 4.696045 18 C 6.566801 4.325368 4.233839 3.664274 4.352018 19 C 10.170844 8.883488 8.870160 8.898483 9.238663 20 C 7.241245 5.291096 5.235089 4.919512 5.471372 21 C 8.213445 6.310862 6.468231 6.131627 6.771517 22 C 9.070818 7.388527 7.531340 7.326633 7.879247 23 C 9.064105 7.594313 7.571016 7.521886 7.912279 24 C 8.188452 6.769431 6.549026 6.575171 6.837770 25 C 7.234320 5.578511 5.298839 5.214862 5.530176 26 C 3.193670 2.500476 1.520111 2.535430 3.005835 27 C 3.505119 3.549051 2.527361 3.634941 3.696357 28 C 4.156082 4.682144 3.803578 4.789654 4.712298 29 C 4.520900 5.038525 4.344058 5.138000 5.153562 30 C 4.277720 4.361766 3.843309 4.427350 4.681199 31 C 3.628494 3.091629 2.556932 3.118307 3.634329 32 H 3.125424 4.440466 5.149372 6.560962 7.512603 33 H 1.080964 2.858907 3.495280 4.821337 5.815014 34 H 4.215036 2.624903 1.921613 2.517558 3.105804 35 H 4.912244 2.757043 2.171603 1.093879 2.160373 36 H 8.063981 5.684504 5.844633 4.953081 5.701236 37 H 8.461175 6.448689 6.752759 6.297315 7.059281 38 H 9.903940 8.242514 8.490896 8.261791 8.867070 39 H 8.437503 7.242743 6.900286 7.053265 7.172531 40 H 6.697662 5.112038 4.591765 4.584393 4.739086 41 H 3.752587 3.784727 2.716775 3.877877 3.845736 42 H 5.346224 6.082842 5.428265 6.192957 6.127374 43 H 4.970922 5.045139 4.692798 5.099409 5.394460 44 H 2.759412 1.091476 2.191806 2.837803 4.246126 45 H 3.315831 1.091663 2.183759 2.738529 4.175303 46 H 5.931431 4.199261 2.760675 2.162456 1.092018 47 H 6.775615 4.719225 3.508385 2.175913 1.093365 48 H 5.770934 4.236007 2.811573 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227153 1.371367 0.000000 19 C 7.729405 6.613809 5.697007 0.000000 20 C 3.589498 2.535897 1.466913 4.230236 0.000000 21 C 4.716721 3.035287 2.501087 3.718919 1.401970 22 C 5.971272 4.412367 3.772088 2.452439 2.423556 23 C 6.315913 5.208374 4.266734 1.430294 2.799947 24 C 5.529646 4.940368 3.758785 2.454167 2.423155 25 C 4.145870 3.758158 2.480777 3.721213 1.401720 26 C 3.850969 6.218349 5.724594 10.232390 6.719652 27 C 4.874097 7.224623 6.535337 10.465937 7.335740 28 C 6.135489 8.524813 7.894800 11.802051 8.721280 29 C 6.577683 8.974862 8.533233 12.848980 9.512160 30 C 5.862156 8.191713 7.934916 12.668099 9.052205 31 C 4.509299 6.818842 6.572955 11.426555 7.716725 32 H 6.666102 7.781084 6.865195 8.554885 6.899562 33 H 5.689446 7.583831 7.137599 11.105769 7.960628 34 H 2.466975 4.186302 3.162125 7.043700 3.747573 35 H 2.120460 4.265974 4.329911 9.787310 5.693260 36 H 3.493604 1.080798 2.212817 6.609945 2.938550 37 H 4.822865 2.750412 2.726367 4.587235 2.160747 38 H 6.864159 5.083292 4.650565 2.668745 3.409640 39 H 6.173743 5.880489 4.631049 2.672239 3.408908 40 H 3.759144 4.020380 2.676334 4.599034 2.149702 41 H 4.895920 7.126652 6.261044 9.700354 6.873244 42 H 7.646495 10.046888 9.614014 13.866401 10.585832 43 H 6.503873 8.747594 8.633290 13.561085 9.826178 44 H 3.391149 5.110848 4.976082 9.816514 6.080038 45 H 2.538501 3.851723 3.471632 8.058665 4.408673 46 H 2.756598 4.809060 4.181357 8.533419 5.063977 47 H 2.706568 4.537223 4.425171 9.433918 5.599599 48 H 3.435128 5.729178 5.403300 10.203440 6.511433 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788943 2.426206 1.401181 0.000000 25 C 2.415477 2.790285 2.412741 1.386619 0.000000 26 C 7.977128 9.013424 8.974372 7.877778 6.674439 27 C 8.648704 9.548238 9.309234 8.102418 7.028989 28 C 10.035115 10.933588 10.671076 9.444670 8.397095 29 C 10.789683 11.789232 11.654578 10.482842 9.352239 30 C 10.266649 11.368529 11.397020 10.317647 9.095464 31 C 8.908567 10.036234 10.125468 9.095902 7.839780 32 H 7.636703 8.050680 7.777612 7.043629 6.575273 33 H 8.968457 9.909008 9.950938 9.049648 8.015457 34 H 5.061441 5.945847 5.793684 4.687192 3.507595 35 H 6.794975 8.062344 8.387414 7.527294 6.153473 36 H 2.941072 4.260850 5.276685 5.282386 4.283417 37 H 1.085933 2.137056 3.392375 3.874550 3.402946 38 H 2.151563 1.085309 2.155611 3.407123 3.875521 39 H 3.874239 3.407447 2.155030 1.085331 2.151521 40 H 3.395961 3.875016 3.398653 2.147648 1.084777 41 H 8.202704 8.986090 8.615167 7.357512 6.387431 42 H 11.868879 12.856294 12.692982 11.501999 10.394405 43 H 10.994160 12.148887 12.261128 11.227667 9.972137 44 H 7.022320 8.176208 8.500310 7.740200 6.513304 45 H 5.323068 6.427615 6.747902 6.051508 4.866247 46 H 6.429048 7.407176 7.270227 6.100360 4.873262 47 H 6.816237 7.962966 8.093430 7.106301 5.795681 48 H 7.825893 8.918791 8.901114 7.775264 6.498331 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391755 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571794 5.487213 6.306079 7.116019 7.182081 33 H 2.989448 3.377196 3.751282 3.807346 3.456376 34 H 3.193783 3.607898 4.995354 5.875805 5.633259 35 H 2.757314 4.045237 5.007576 5.056807 4.096121 36 H 7.272417 8.299893 9.595431 10.015315 9.187560 37 H 8.271325 9.084108 10.456223 11.095529 10.447790 38 H 9.987271 10.564942 11.950634 12.776983 12.312103 39 H 8.110927 8.150646 9.438956 10.570586 10.547313 40 H 5.866904 6.110097 7.457051 8.459615 8.291528 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711089 3.937636 4.861626 4.910538 3.989971 45 H 3.451617 4.469065 5.685090 6.099250 5.399205 46 H 3.329325 3.690760 4.799103 5.505095 5.269596 47 H 4.014936 4.757335 5.694850 6.019821 5.451256 48 H 2.667954 3.212435 3.980559 4.301661 3.905920 31 32 33 34 35 31 C 0.000000 32 H 6.463086 0.000000 33 H 3.022559 4.157387 0.000000 34 H 4.431273 4.800276 4.800436 0.000000 35 H 2.815107 7.094836 4.787311 3.515930 0.000000 36 H 7.816916 8.576593 8.518377 5.223459 5.213517 37 H 9.067389 8.098837 9.156879 5.587185 6.807493 38 H 10.965953 8.791782 10.750255 6.966270 8.935996 39 H 9.402574 7.104130 9.315898 4.983435 8.066978 40 H 7.092775 6.250837 7.429604 2.741678 5.604504 41 H 3.370407 5.085995 3.914662 3.164255 4.529045 42 H 3.392303 7.889205 4.569524 6.930119 6.067450 43 H 2.136292 7.998548 4.032714 6.554405 4.565091 44 H 2.767149 5.160415 2.733430 3.624327 2.602110 45 H 4.082682 4.580762 3.813212 2.537310 3.037173 46 H 4.264741 7.234195 6.100431 2.667799 3.062573 47 H 4.444903 8.479139 6.765177 3.926505 2.525888 48 H 3.092658 7.761390 5.618155 3.760929 2.483266 36 37 38 39 40 36 H 0.000000 37 H 2.330809 0.000000 38 H 4.731215 2.467752 0.000000 39 H 6.296316 4.959786 4.299591 0.000000 40 H 4.746836 4.296729 4.960272 2.483293 0.000000 41 H 8.201832 8.749898 10.023768 7.303772 5.426998 42 H 11.083759 12.180100 13.848147 11.548352 9.482557 43 H 9.694198 11.091147 13.061189 11.509898 9.209081 44 H 6.000091 7.019806 8.977142 8.267110 6.086194 45 H 4.752932 5.404381 7.238496 6.642679 4.578648 46 H 5.824994 6.874977 8.440352 6.319778 3.974553 47 H 5.436511 7.019781 8.906574 7.510973 5.109147 48 H 6.733840 8.116931 9.917199 8.031563 5.642552 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423694 5.905343 4.471901 0.000000 45 H 4.544721 7.154066 6.047151 1.775763 0.000000 46 H 3.528967 6.471840 6.104920 4.763978 4.384973 47 H 4.924654 6.946413 6.032945 4.946428 4.832054 48 H 3.565931 5.209322 4.607616 4.432742 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342915 0.0740236 0.0660829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0489351493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9945693197 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001071 -0.000008662 0.000004974 2 9 -0.000000665 -0.000000982 0.000000630 3 9 -0.000000610 0.000001493 0.000001880 4 8 -0.000002098 -0.000004802 0.000001899 5 7 -0.000002415 -0.000000076 0.000000584 6 7 -0.000000136 -0.000001408 0.000000851 7 7 -0.000002861 -0.000000033 0.000000867 8 7 0.000002086 -0.000001422 -0.000000616 9 7 -0.009858314 0.005780060 -0.008823717 10 6 -0.000000412 0.000000736 0.000001438 11 6 -0.000000451 0.000002447 0.000000219 12 6 0.000000644 0.000000240 0.000000196 13 6 0.000002632 0.000000037 -0.000000587 14 6 -0.000000175 -0.000001780 -0.000002333 15 6 -0.000002391 -0.000001386 -0.000000366 16 6 0.000007855 -0.000001381 -0.000000044 17 6 -0.000007241 0.000003949 0.000001489 18 6 0.000011266 -0.000004709 0.000000856 19 6 0.009591839 -0.005623940 0.008587575 20 6 -0.000025835 0.000014166 -0.000023424 21 6 0.000019646 -0.000018788 0.000041641 22 6 -0.000128743 0.000059456 0.000057338 23 6 0.000314379 -0.000184290 0.000283024 24 6 0.000024378 0.000002760 -0.000151469 25 6 0.000042257 -0.000017318 0.000014968 26 6 0.000000097 0.000000378 -0.000000533 27 6 0.000000965 0.000000217 0.000000673 28 6 0.000002725 0.000000305 -0.000000680 29 6 0.000000291 0.000000546 0.000000336 30 6 0.000000652 -0.000000106 -0.000000177 31 6 0.000000739 -0.000000357 -0.000000644 32 1 -0.000001259 0.000001172 0.000001252 33 1 -0.000000754 0.000000586 0.000000491 34 1 0.000003336 0.000004968 -0.000002257 35 1 0.000001712 0.000002496 0.000001075 36 1 -0.000001426 -0.000000413 0.000000072 37 1 0.000002511 -0.000003630 0.000003480 38 1 0.000001935 -0.000001299 -0.000005214 39 1 -0.000003596 0.000002127 0.000004367 40 1 0.000004464 -0.000002117 0.000001947 41 1 0.000000967 0.000000913 0.000000104 42 1 0.000000863 0.000000558 0.000000312 43 1 0.000000378 -0.000000230 -0.000000227 44 1 -0.000000566 -0.000000619 -0.000001277 45 1 -0.000001085 0.000001167 0.000000569 46 1 0.000001131 -0.000000155 -0.000000510 47 1 0.000001034 -0.000000924 -0.000001406 48 1 0.000001319 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858314 RMS 0.001679324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437794 RMS 0.000895792 Search for a local minimum. Step number 273 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313805 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95488 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92145 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93359 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89998 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11739 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00842 D4 -3.10449 -0.00000 0.00000 -0.00000 -0.00000 -3.10449 D5 1.19001 -0.00000 0.00000 -0.00001 -0.00001 1.19000 D6 -0.92807 -0.00000 0.00000 -0.00001 -0.00001 -0.92808 D7 -3.03156 -0.00000 0.00000 -0.00001 -0.00001 -3.03157 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58750 0.00000 0.00000 0.00000 0.00000 -1.58750 D15 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 D16 0.50326 0.00000 0.00000 0.00000 0.00000 0.50327 D17 1.42478 0.00000 0.00000 0.00000 0.00000 1.42479 D18 -0.71537 0.00000 0.00000 0.00000 0.00000 -0.71537 D19 -2.76764 0.00000 0.00000 0.00000 0.00000 -2.76763 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13240 0.00000 0.00000 0.00000 0.00000 3.13240 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02289 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04242 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06774 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33726 0.00000 0.00000 0.00001 0.00001 2.33727 D64 -0.80206 0.00000 0.00000 0.00001 0.00001 -0.80205 D65 -1.81419 0.00000 0.00000 0.00002 0.00002 -1.81418 D66 1.32967 0.00000 0.00000 0.00001 0.00001 1.32968 D67 0.27470 0.00000 0.00000 0.00001 0.00001 0.27471 D68 -2.86463 0.00000 0.00000 0.00001 0.00001 -2.86462 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84772 0.00000 0.00000 0.00002 0.00002 2.84774 D74 -0.29333 0.00000 0.00000 0.00002 0.00002 -0.29332 D75 -0.30860 0.00000 0.00000 0.00002 0.00002 -0.30859 D76 2.83353 0.00000 0.00000 0.00002 0.00002 2.83354 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033042 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998033 7.961064 6.676807 2 9 0 -2.063400 10.764455 2.813109 3 9 0 2.428164 9.543213 0.019442 4 8 0 1.047364 8.399045 4.456376 5 7 0 1.089287 11.115970 5.117640 6 7 0 2.052199 10.814253 6.012480 7 7 0 2.795877 12.356018 4.528887 8 7 0 -0.522286 7.365031 6.469307 9 7 0 3.799492 4.343738 11.942519 10 6 0 3.049254 11.585946 5.618225 11 6 0 1.553883 12.025554 4.237748 12 6 0 -0.155823 10.396234 5.119419 13 6 0 -0.093578 9.161738 4.176099 14 6 0 -1.385975 8.299006 4.350494 15 6 0 -1.354258 7.072960 3.431040 16 6 0 -1.511481 7.857978 5.780234 17 6 0 -2.202939 7.294749 8.044428 18 6 0 -0.884979 7.047008 7.757595 19 6 0 3.019546 4.801027 11.244352 20 6 0 0.116439 6.480659 8.667621 21 6 0 -0.086238 6.463766 10.054835 22 6 0 0.860536 5.912016 10.902944 23 6 0 2.040304 5.370679 10.372408 24 6 0 2.258121 5.393387 8.988243 25 6 0 1.302672 5.944236 8.147890 26 6 0 0.035812 9.647294 2.741446 27 6 0 1.180421 9.352288 2.001660 28 6 0 1.317439 9.841193 0.709893 29 6 0 0.344299 10.630051 0.111234 30 6 0 -0.802749 10.932007 0.839303 31 6 0 -0.936544 10.439960 2.128315 32 1 0 3.994700 11.598003 6.142453 33 1 0 0.957894 12.408535 3.421289 34 1 0 0.911092 8.008010 5.338916 35 1 0 -2.250487 8.921011 4.100895 36 1 0 -2.741308 7.098923 8.960911 37 1 0 -0.982952 6.906032 10.478562 38 1 0 0.702582 5.903948 11.976656 39 1 0 3.174563 4.976820 8.582623 40 1 0 1.463239 5.959375 7.075172 41 1 0 1.963175 8.752223 2.448970 42 1 0 0.488674 10.996785 -0.899293 43 1 0 -1.595874 11.543917 0.422353 44 1 0 -0.965849 11.065358 4.823699 45 1 0 -0.324179 10.071390 6.147943 46 1 0 -0.461061 6.479321 3.636699 47 1 0 -2.237706 6.447964 3.587074 48 1 0 -1.328690 7.382872 2.383040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864227 0.000000 3 F 8.733116 5.428642 0.000000 4 O 4.635448 4.239380 4.785616 0.000000 5 N 5.393572 3.920952 5.500706 2.796553 0.000000 6 N 5.838396 5.213119 6.137866 3.043745 1.348693 7 N 7.582781 5.393472 5.327493 4.326684 2.190160 8 N 2.554924 5.224834 7.419595 2.754065 4.300431 9 N 9.328404 12.607349 13.079559 8.947740 9.989360 10 C 7.129519 5.889206 5.992068 3.938756 2.076760 11 C 6.571835 4.087138 4.971970 3.668232 1.348110 12 C 4.053846 3.015543 5.780518 2.424056 1.438166 13 C 4.016344 2.882125 4.876730 1.400716 2.470767 14 C 2.850380 2.983437 5.903704 2.437695 3.827625 15 C 3.745094 3.809443 5.661083 2.928754 5.016119 16 C 1.739053 4.189995 7.179662 2.931389 4.221083 17 C 1.716548 6.278936 9.534312 4.965688 5.831516 18 C 2.543344 6.297303 8.779918 4.057092 5.236749 19 C 8.188990 11.510199 12.199864 7.931699 9.007830 20 C 3.981819 7.574822 9.461200 4.720319 5.919029 21 C 4.704416 8.651457 10.794181 6.031012 6.884821 22 C 6.078436 9.876284 11.579882 6.912195 7.784806 23 C 6.764052 10.152646 11.168903 6.719849 7.843812 24 C 6.289901 9.255063 9.883793 5.571151 7.006832 25 C 4.972701 7.938819 8.960527 4.440557 5.997899 26 C 5.247347 2.379050 3.625395 2.349968 2.985483 27 C 6.422771 3.629744 2.350001 2.636666 3.581648 28 C 7.600148 4.087297 1.341352 4.023539 4.594054 29 C 7.835906 3.621492 2.352049 4.934770 5.084803 30 C 6.908128 2.348026 3.611055 4.787696 4.681645 31 C 5.575253 1.357956 4.070965 3.677104 3.673832 32 H 7.900074 6.962751 6.645860 4.665081 3.118336 33 H 6.784376 3.493007 4.684477 4.141911 2.136725 34 H 4.131998 4.777582 5.740659 0.974861 3.120919 35 H 2.848798 2.256475 6.239805 3.357772 4.123797 36 H 2.454858 7.189656 10.613570 6.027868 6.751360 37 H 4.430235 8.649507 11.312985 6.528246 7.124411 38 H 6.783412 10.735259 12.617324 7.930889 8.623272 39 H 7.116094 9.706713 9.733300 5.767366 7.351438 40 H 4.905955 7.327425 7.972346 3.603197 5.528312 41 H 6.566134 4.516081 2.597015 2.234530 3.670528 42 H 8.875248 4.510986 2.592019 5.978594 6.048010 43 H 7.343097 2.557705 4.511988 5.757627 5.425767 44 H 4.147339 2.310332 6.075947 3.361128 2.076667 45 H 3.447125 3.824441 6.738908 2.745773 2.037292 46 H 4.227771 4.648458 5.551541 2.575375 5.108353 47 H 3.523353 4.388792 6.639195 3.918429 5.933110 48 H 4.643000 3.487099 4.936357 3.313150 5.221175 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328255 6.299634 0.000000 9 N 8.949076 10.962017 7.600134 0.000000 10 C 1.321009 1.357891 5.594315 9.644125 0.000000 11 C 2.205730 1.317770 5.568734 11.109300 2.082092 12 C 2.418194 3.591938 3.338365 9.941425 3.454959 13 C 3.272226 4.321671 2.944613 9.934103 4.223021 14 C 4.572713 5.829156 2.471362 10.008599 5.664130 15 C 5.680233 6.807319 3.163629 10.317706 6.673959 16 C 4.636089 6.352289 1.302430 8.861720 5.892733 17 C 5.884040 7.934963 2.304462 7.741625 7.203220 18 C 5.085723 7.222108 1.375635 6.838533 6.376288 19 C 8.029143 10.110658 6.474546 1.142307 8.814155 20 C 5.438472 7.669965 2.454113 5.371803 6.630549 21 C 6.311916 8.576790 3.722692 4.812147 7.466696 22 C 7.026281 9.268188 4.866270 3.489653 8.056812 23 C 6.974354 9.138523 5.077254 2.571886 7.889853 24 C 6.187354 8.285727 4.238288 3.493614 7.094414 25 C 5.370180 7.512510 2.857757 4.816109 6.424847 26 C 4.015877 4.260292 4.406489 11.267331 4.595112 27 C 4.357065 4.244875 5.177670 11.435287 4.643415 28 C 5.440969 4.805708 6.533514 12.749686 5.489541 29 C 6.146182 5.338994 7.199751 13.836018 6.209465 30 C 5.909852 5.347050 6.670751 13.706470 6.172815 31 C 4.915223 4.833734 5.335823 12.486495 5.420271 32 H 2.098682 2.148339 6.199036 9.289953 1.081124 33 H 3.233189 2.146558 6.076041 12.071744 3.142764 34 H 3.103356 4.807675 1.935401 8.085624 4.177485 35 H 5.074606 6.119496 3.319206 10.910763 6.123024 36 H 6.743488 8.828381 3.347083 7.698253 8.052176 37 H 6.665750 8.909575 4.061653 5.619634 7.860226 38 H 7.842446 10.073746 5.828033 3.467892 8.844299 39 H 6.476184 8.427856 4.882249 3.475663 7.244578 40 H 5.004600 7.012598 2.507040 5.635551 6.024653 41 H 4.118069 4.243441 4.925943 10.627053 4.387907 42 H 7.088761 6.052755 8.276952 14.837004 7.027213 43 H 6.714936 6.067174 7.428413 14.617345 6.969653 44 H 3.253440 3.987894 4.073965 10.888813 4.125934 45 H 2.493465 4.192328 2.732563 9.131691 3.735576 46 H 5.545489 6.777847 2.968484 9.575995 6.505873 47 H 6.584099 7.818509 3.477203 10.520884 7.646985 48 H 6.031387 6.808003 4.165115 11.265800 6.877401 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304447 1.554898 0.000000 14 C 4.747908 2.550075 1.563653 0.000000 15 C 5.799676 3.915484 2.550964 1.532837 0.000000 16 C 5.398556 2.952496 2.506689 1.501470 2.481871 17 C 7.140381 4.729226 4.785293 3.914219 4.696041 18 C 6.566832 4.325385 4.233853 3.664264 4.352008 19 C 10.170273 8.882799 8.869473 8.897738 9.237948 20 C 7.241262 5.291086 5.235080 4.919473 5.471339 21 C 8.213525 6.310902 6.468281 6.131634 6.771533 22 C 9.070882 7.388528 7.531366 7.326604 7.879241 23 C 9.064106 7.594279 7.570986 7.521830 7.912231 24 C 8.188332 6.769298 6.548869 6.575011 6.837598 25 C 7.234276 5.578453 5.298770 5.214785 5.530097 26 C 3.193677 2.500477 1.520110 2.535428 3.005833 27 C 3.505126 3.549054 2.527363 3.634943 3.696358 28 C 4.156091 4.682145 3.803578 4.789651 4.712294 29 C 4.520911 5.038522 4.344054 5.137990 5.153552 30 C 4.277731 4.361760 3.843303 4.427337 4.681186 31 C 3.628504 3.091624 2.556924 3.118294 3.634318 32 H 3.125426 4.440460 5.149364 6.560957 7.512597 33 H 1.080964 2.858910 3.495286 4.821346 5.815024 34 H 4.215022 2.624900 1.921612 2.517572 3.105819 35 H 4.912244 2.757043 2.171603 1.093879 2.160376 36 H 8.064033 5.684546 5.844665 4.953087 5.701233 37 H 8.461252 6.448726 6.752795 6.297302 7.059270 38 H 9.904013 8.242524 8.490922 8.261762 8.867059 39 H 8.437369 7.242603 6.900126 7.053108 7.172365 40 H 6.697590 5.111951 4.591670 4.584295 4.738993 41 H 3.752591 3.784735 2.716783 3.877886 3.845744 42 H 5.346235 6.082839 5.428261 6.192947 6.127364 43 H 4.970933 5.045131 4.692790 5.099392 5.394445 44 H 2.759413 1.091476 2.191806 2.837804 4.246128 45 H 3.315828 1.091664 2.183762 2.738536 4.175309 46 H 5.931438 4.199266 2.760680 2.162457 1.092018 47 H 6.775620 4.719232 3.508390 2.175917 1.093366 48 H 5.770933 4.236005 2.811570 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227135 1.371375 0.000000 19 C 7.728631 6.613057 5.696246 0.000000 20 C 3.589448 2.535869 1.466880 4.229507 0.000000 21 C 4.716711 3.035242 2.501095 3.718272 1.402044 22 C 5.971213 4.412249 3.772035 2.451975 2.423572 23 C 6.315845 5.208325 4.266686 1.429582 2.799930 24 C 5.529505 4.940346 3.758728 2.453709 2.423171 25 C 4.145801 3.758179 2.480777 3.720572 1.401791 26 C 3.850974 6.218368 5.724604 10.231734 6.719645 27 C 4.874107 7.224655 6.535364 10.465358 7.335758 28 C 6.135494 8.524837 7.894822 11.801494 8.721297 29 C 6.577680 8.974867 8.533238 12.848377 9.512157 30 C 5.862146 8.191704 7.934906 12.667434 9.052180 31 C 4.509291 6.818835 6.572943 11.425863 7.716694 32 H 6.666110 7.781146 6.865239 8.554483 6.899608 33 H 5.689465 7.583871 7.137626 11.105175 7.960639 34 H 2.467008 4.186374 3.162183 7.043046 3.747606 35 H 2.120460 4.265964 4.329891 9.786547 5.693211 36 H 3.493615 1.080800 2.212832 6.609226 2.938535 37 H 4.822844 2.750360 2.726378 4.586662 2.160813 38 H 6.864106 5.083188 4.650529 2.668526 3.409673 39 H 6.173610 5.880475 4.631007 2.672028 3.408940 40 H 3.759058 4.020391 2.676335 4.598470 2.149767 41 H 4.895940 7.126703 6.261088 9.699825 6.873285 42 H 7.646491 10.046890 9.614019 13.865816 10.585830 43 H 6.503857 8.747570 8.633269 13.560396 9.826141 44 H 3.391160 5.110869 4.976085 9.815804 6.080013 45 H 2.538522 3.851771 3.471651 8.057953 4.408659 46 H 2.756596 4.809069 4.181358 8.532742 5.063960 47 H 2.706564 4.537208 4.425151 9.433187 5.599556 48 H 3.435123 5.729171 5.403288 10.202742 6.511402 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789148 2.426582 1.401383 0.000000 25 C 2.415662 2.790491 2.412788 1.386545 0.000000 26 C 7.977181 9.013463 8.974353 7.877617 6.674370 27 C 8.648793 9.548332 9.309245 8.102264 7.028934 28 C 10.035201 10.933685 10.671093 9.444519 8.397041 29 C 10.789741 11.789290 11.654575 10.482683 9.352176 30 C 10.266674 11.368539 11.396991 10.317483 9.095389 31 C 8.908584 10.036229 10.125429 9.095735 7.839701 32 H 7.636830 8.050820 7.777644 7.043542 6.575247 33 H 8.968525 9.909056 9.950934 9.049523 8.015410 34 H 5.061546 5.945936 5.793676 4.687038 3.507540 35 H 6.794957 8.062281 8.387349 7.527141 6.153398 36 H 2.941002 4.260695 5.276644 5.282413 4.283466 37 H 1.085928 2.136964 3.392441 3.874751 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875717 39 H 3.874434 3.407815 2.155226 1.085321 2.151478 40 H 3.396127 3.875220 3.398725 2.147561 1.084774 41 H 8.202823 8.986225 8.615199 7.357367 6.387389 42 H 11.868939 12.856358 12.692985 11.501842 10.394344 43 H 10.994165 12.148870 12.261087 11.227500 9.972058 44 H 7.022333 8.176175 8.500265 7.740069 6.513243 45 H 5.323099 6.427595 6.747857 6.051387 4.866194 46 H 6.429091 7.407211 7.270193 6.100183 4.873184 47 H 6.816231 7.962932 8.093373 7.106139 5.795608 48 H 7.825912 8.918794 8.901071 7.775087 6.498250 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571795 5.487218 6.306093 7.116035 7.182093 33 H 2.989460 3.377205 3.751291 3.807357 3.456392 34 H 3.193778 3.607894 4.995351 5.875799 5.633251 35 H 2.757309 4.045234 5.007566 5.056790 4.096099 36 H 7.272437 8.299927 9.595456 10.015319 9.187549 37 H 8.271358 9.084174 10.456283 11.095558 10.447787 38 H 9.987308 10.565033 11.950728 12.777036 12.312109 39 H 8.110760 8.150485 9.438798 10.570423 10.547145 40 H 5.866811 6.110022 7.456979 8.459531 8.291431 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711089 3.937637 4.861623 4.910530 3.989961 45 H 3.451619 4.469070 5.685093 6.099247 5.399199 46 H 3.329327 3.690766 4.799108 5.505094 5.269590 47 H 4.014933 4.757334 5.694843 6.019806 5.451237 48 H 2.667945 3.212427 3.980548 4.301647 3.905905 31 32 33 34 35 31 C 0.000000 32 H 6.463090 0.000000 33 H 3.022576 4.157389 0.000000 34 H 4.431264 4.800246 4.800428 0.000000 35 H 2.815089 7.094829 4.787316 3.515941 0.000000 36 H 7.816910 8.576668 8.518421 5.223534 5.213508 37 H 9.067383 8.098978 9.156939 5.587282 6.807454 38 H 10.965946 8.791941 10.750309 6.966359 8.935933 39 H 9.402404 7.104022 9.315760 4.983277 8.066827 40 H 7.092672 6.250790 7.429529 2.741597 5.604406 41 H 3.370408 5.085998 3.914667 3.164256 4.529050 42 H 3.392301 7.889225 4.569534 6.930113 6.067431 43 H 2.136292 7.998561 4.032730 6.554396 4.565065 44 H 2.767142 5.160413 2.733434 3.624326 2.602108 45 H 4.082676 4.580752 3.813214 2.537313 3.037177 46 H 4.264735 7.234191 6.100444 2.667814 3.062576 47 H 4.444889 8.479136 6.765187 3.926527 2.525893 48 H 3.092645 7.761379 5.618160 3.760934 2.483266 36 37 38 39 40 36 H 0.000000 37 H 2.330727 0.000000 38 H 4.731074 2.467688 0.000000 39 H 6.296344 4.959977 4.299968 0.000000 40 H 4.746872 4.296868 4.960466 2.483235 0.000000 41 H 8.201886 8.749996 10.023900 7.303617 5.426940 42 H 11.083760 12.180128 13.848206 11.548191 9.482477 43 H 9.694172 11.091122 13.061167 11.509728 9.208978 44 H 6.000116 7.019812 8.977116 8.266972 6.086104 45 H 4.752985 5.404418 7.238488 6.642553 4.578568 46 H 5.825004 6.874994 8.440380 6.319608 3.974465 47 H 5.436496 7.019746 8.906533 7.510821 5.109065 48 H 6.733833 8.116920 9.917195 8.031389 5.642457 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423699 5.905335 4.471889 0.000000 45 H 4.544732 7.154063 6.047142 1.775763 0.000000 46 H 3.528980 6.471839 6.104912 4.763981 4.384980 47 H 4.924662 6.946396 6.032922 4.946432 4.832065 48 H 3.565928 5.209308 4.607600 4.432739 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344381 0.0740778 0.0661356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9353874549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8810406812 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002291 0.000007148 -0.000028128 2 9 0.000002195 0.000000907 -0.000004333 3 9 0.000007258 -0.000000174 -0.000003848 4 8 0.000002499 0.000005561 -0.000012286 5 7 0.000004660 0.000002403 0.000001583 6 7 -0.000001294 0.000003390 -0.000004035 7 7 0.000005658 0.000004057 0.000001174 8 7 -0.000005748 0.000011356 0.000003762 9 7 0.035488420 -0.020801699 0.031763096 10 6 -0.000003289 0.000001211 -0.000000890 11 6 -0.000004190 -0.000003149 0.000004424 12 6 -0.000005620 -0.000003626 0.000002045 13 6 -0.000001996 -0.000009329 0.000001768 14 6 0.000001398 -0.000005323 0.000000272 15 6 -0.000000505 0.000004253 -0.000003522 16 6 -0.000024023 0.000007072 -0.000000571 17 6 0.000028128 -0.000008396 -0.000005634 18 6 -0.000042093 0.000008249 -0.000007037 19 6 -0.034531906 0.020244821 -0.030908571 20 6 0.000093138 -0.000049055 0.000083839 21 6 -0.000078643 0.000053516 -0.000152625 22 6 0.000461170 -0.000213802 -0.000206591 23 6 -0.001132915 0.000663569 -0.001017826 24 6 -0.000087438 -0.000008786 0.000546408 25 6 -0.000145279 0.000076141 -0.000052341 26 6 0.000003318 0.000000858 0.000002681 27 6 -0.000000335 0.000002192 -0.000000909 28 6 -0.000005970 0.000002325 0.000004202 29 6 0.000002200 -0.000000051 -0.000000456 30 6 -0.000000403 0.000000364 0.000000147 31 6 -0.000001887 -0.000000147 0.000001174 32 1 -0.000001023 0.000001201 0.000001168 33 1 -0.000000911 -0.000000063 0.000000719 34 1 -0.000005748 -0.000005800 0.000014325 35 1 0.000002235 0.000001042 0.000000915 36 1 0.000003222 -0.000001807 -0.000003911 37 1 -0.000013598 0.000006902 -0.000014439 38 1 -0.000011177 0.000002343 0.000018192 39 1 0.000014687 -0.000004113 -0.000013657 40 1 -0.000014668 0.000006893 -0.000006583 41 1 -0.000000057 0.000000523 0.000001771 42 1 0.000000872 0.000000615 -0.000000004 43 1 0.000000196 -0.000000176 -0.000000378 44 1 0.000000153 -0.000000223 -0.000000857 45 1 -0.000002277 -0.000001834 -0.000001655 46 1 0.000000977 -0.000000290 0.000000701 47 1 0.000001309 0.000000519 0.000000515 48 1 0.000001589 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488420 RMS 0.006045046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971582 RMS 0.003224574 Search for a local minimum. Step number 274 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95488 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92145 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92692 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11739 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D3 0.00842 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10449 0.00000 0.00000 0.00000 0.00000 -3.10449 D5 1.19000 0.00000 0.00000 0.00000 0.00000 1.19000 D6 -0.92808 0.00000 0.00000 0.00000 0.00000 -0.92808 D7 -3.03157 -0.00000 0.00000 -0.00000 -0.00000 -3.03157 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58750 0.00000 0.00000 0.00000 0.00000 -1.58750 D15 2.55553 0.00000 0.00000 0.00000 0.00000 2.55553 D16 0.50327 0.00000 0.00000 0.00000 0.00000 0.50327 D17 1.42479 0.00000 0.00000 0.00000 0.00000 1.42479 D18 -0.71537 0.00000 0.00000 0.00000 0.00000 -0.71537 D19 -2.76763 -0.00000 0.00000 -0.00000 -0.00000 -2.76763 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13240 0.00000 0.00000 0.00000 0.00000 3.13240 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06774 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09741 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10007 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33727 0.00000 0.00000 0.00000 0.00000 2.33728 D64 -0.80205 0.00001 0.00000 0.00001 0.00001 -0.80205 D65 -1.81418 0.00000 0.00000 0.00000 0.00000 -1.81418 D66 1.32968 0.00000 0.00000 0.00000 0.00000 1.32968 D67 0.27471 0.00000 0.00000 0.00000 0.00000 0.27472 D68 -2.86462 0.00000 0.00000 0.00000 0.00000 -2.86461 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84774 -0.00000 0.00000 -0.00000 -0.00000 2.84774 D74 -0.29332 -0.00000 0.00000 -0.00000 -0.00000 -0.29332 D75 -0.30859 0.00000 0.00000 0.00000 0.00000 -0.30859 D76 2.83354 -0.00000 0.00000 -0.00000 -0.00000 2.83354 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02883 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998588 7.961518 6.676191 2 9 0 -2.063473 10.764850 2.812515 3 9 0 2.428262 9.543269 0.019267 4 8 0 1.046982 8.399216 4.456077 5 7 0 1.089041 11.116147 5.117331 6 7 0 2.051862 10.814374 6.012248 7 7 0 2.795761 12.356084 4.528708 8 7 0 -0.522867 7.365338 6.468874 9 7 0 3.816985 4.332948 11.959032 10 6 0 3.048998 11.586001 5.618069 11 6 0 1.553767 12.025695 4.237472 12 6 0 -0.156121 10.396492 5.119009 13 6 0 -0.093881 9.161989 4.175700 14 6 0 -1.386347 8.299347 4.349992 15 6 0 -1.354637 7.073296 3.430545 16 6 0 -1.511990 7.858339 5.779726 17 6 0 -2.203610 7.295158 8.043875 18 6 0 -0.885651 7.047337 7.757145 19 6 0 3.019039 4.800862 11.244643 20 6 0 0.115698 6.480925 8.667261 21 6 0 -0.087012 6.464029 10.054396 22 6 0 0.859781 5.912182 10.902545 23 6 0 2.039397 5.370845 10.372196 24 6 0 2.257251 5.393540 8.988241 25 6 0 1.301894 5.944444 8.147698 26 6 0 0.035667 9.647534 2.741057 27 6 0 1.180321 9.352444 2.001374 28 6 0 1.317492 9.841332 0.709618 29 6 0 0.344464 10.630257 0.110865 30 6 0 -0.802628 10.932298 0.838829 31 6 0 -0.936577 10.440268 2.127831 32 1 0 3.994402 11.597998 6.142374 33 1 0 0.957867 12.408710 3.420964 34 1 0 0.910600 8.008193 5.338614 35 1 0 -2.250798 8.921406 4.100320 36 1 0 -2.742051 7.099368 8.960321 37 1 0 -0.983721 6.906341 10.478097 38 1 0 0.701766 5.904124 11.976259 39 1 0 3.173711 4.976911 8.582699 40 1 0 1.462572 5.959547 7.074994 41 1 0 1.962991 8.752324 2.448760 42 1 0 0.488958 10.996975 -0.899651 43 1 0 -1.595671 11.544264 0.421803 44 1 0 -0.966076 11.065671 4.823218 45 1 0 -0.324587 10.071663 6.147519 46 1 0 -0.461497 6.479599 3.636278 47 1 0 -2.238140 6.448361 3.586514 48 1 0 -1.328967 7.383198 2.382543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864267 0.000000 3 F 8.733114 5.428644 0.000000 4 O 4.635421 4.239392 4.785612 0.000000 5 N 5.393555 3.920960 5.500701 2.796558 0.000000 6 N 5.838377 5.213129 6.137851 3.043754 1.348691 7 N 7.582768 5.393468 5.327480 4.326696 2.190163 8 N 2.554918 5.224854 7.419567 2.754030 4.300405 9 N 9.355585 12.633602 13.100916 8.972279 10.013108 10 C 7.129502 5.889209 5.992049 3.938767 2.076761 11 C 6.571820 4.087133 4.971966 3.668238 1.348109 12 C 4.053830 3.015558 5.780519 2.424056 1.438170 13 C 4.016330 2.882140 4.876732 1.400715 2.470770 14 C 2.850377 2.983461 5.903708 2.437687 3.827625 15 C 3.745094 3.809459 5.661088 2.928747 5.016119 16 C 1.739043 4.190021 7.179656 2.931370 4.221071 17 C 1.716562 6.278975 9.534284 4.965641 5.831481 18 C 2.543363 6.297343 8.779889 4.057055 5.236720 19 C 8.189770 11.510944 12.200348 7.932325 9.008422 20 C 3.981870 7.574882 9.461169 4.720297 5.919010 21 C 4.704468 8.651491 10.794079 6.030926 6.884760 22 C 6.078557 9.876354 11.579753 6.912115 7.784761 23 C 6.764122 10.152714 11.168862 6.719850 7.843805 24 C 6.289986 9.255226 9.883926 5.571296 7.006917 25 C 4.972732 7.938903 8.960560 4.440602 5.997911 26 C 5.247346 2.379052 3.625399 2.349968 2.985481 27 C 6.422761 3.629743 2.350005 2.636662 3.581642 28 C 7.600148 4.087296 1.341356 4.023535 4.594048 29 C 7.835921 3.621490 2.352051 4.934768 5.084799 30 C 6.908153 2.348022 3.611057 4.787698 4.681644 31 C 5.575273 1.357955 4.070969 3.677109 3.673833 32 H 7.900055 6.962754 6.645837 4.665093 3.118336 33 H 6.784361 3.492990 4.684481 4.141913 2.136723 34 H 4.131954 4.777598 5.740663 0.974870 3.120927 35 H 2.848804 2.256506 6.239817 3.357767 4.123800 36 H 2.454865 7.189696 10.613540 6.027818 6.751322 37 H 4.430302 8.649572 11.312920 6.528182 7.124368 38 H 6.783526 10.735334 12.617204 7.930813 8.623228 39 H 7.116174 9.706871 9.733431 5.767508 7.351519 40 H 4.906005 7.327527 7.972384 3.603252 5.528335 41 H 6.566111 4.516081 2.597019 2.234520 3.670520 42 H 8.875266 4.510982 2.592020 5.978592 6.048005 43 H 7.343133 2.557700 4.511990 5.757630 5.425766 44 H 4.147334 2.310346 6.075952 3.361128 2.076669 45 H 3.447098 3.824459 6.738906 2.745770 2.037297 46 H 4.227764 4.648471 5.551536 2.575366 5.108352 47 H 3.523355 4.388811 6.639203 3.918419 5.933107 48 H 4.643006 3.487111 4.936370 3.313151 5.221180 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328231 6.299609 0.000000 9 N 8.971554 10.982865 7.627027 0.000000 10 C 1.321009 1.357890 5.594290 9.664594 0.000000 11 C 2.205725 1.317773 5.568706 11.132071 2.082089 12 C 2.418199 3.591944 3.338343 9.966848 3.454964 13 C 3.272231 4.321676 2.944593 9.959657 4.223026 14 C 4.572716 5.829158 2.471362 10.035162 5.664133 15 C 5.680237 6.807321 3.163633 10.343610 6.673962 16 C 4.636081 6.352281 1.302436 8.888768 5.892725 17 C 5.883998 7.934928 2.304442 7.768572 7.203177 18 C 5.085687 7.222076 1.375637 6.865752 6.376251 19 C 8.029677 10.111133 6.475307 1.168766 8.814609 20 C 5.438438 7.669932 2.454151 5.398990 6.630507 21 C 6.311834 8.576708 3.722674 4.838423 7.466603 22 C 7.026205 9.268101 4.866294 3.514997 8.056710 23 C 6.974333 9.138490 5.077315 2.599057 7.889815 24 C 6.187420 8.285797 4.238425 3.518981 7.094469 25 C 5.370178 7.512513 2.857821 4.842403 6.424839 26 C 4.015875 4.260288 4.406473 11.292221 4.595108 27 C 4.357055 4.244869 5.177643 11.458721 4.643405 28 C 5.440955 4.805694 6.533491 12.772591 5.489524 29 C 6.146171 5.338976 7.199738 13.859782 6.209448 30 C 5.909846 5.347034 6.670748 13.731393 6.172802 31 C 4.915223 4.833726 5.335822 12.511923 5.420265 32 H 2.098682 2.148337 6.199011 9.308380 1.081124 33 H 3.233184 2.146560 6.076013 12.095085 3.142761 34 H 3.103372 4.807695 1.935349 8.110760 4.177506 35 H 5.074611 6.119501 3.319208 10.937609 6.123028 36 H 6.743441 8.828341 3.347062 7.724397 8.052128 37 H 6.665680 8.909512 4.061642 5.644670 7.860147 38 H 7.842369 10.073660 5.828050 3.489051 8.844196 39 H 6.476244 8.427922 4.882369 3.496872 7.244629 40 H 5.004601 7.012606 2.507110 5.660646 6.024646 41 H 4.118057 4.243439 4.925904 10.649575 4.387899 42 H 7.088748 6.052734 8.276940 14.860375 7.027192 43 H 6.714932 6.067157 7.428418 14.642663 6.969640 44 H 3.253442 3.987896 4.073952 10.914535 4.125936 45 H 2.493477 4.192338 2.732540 9.157464 3.735587 46 H 5.545492 6.777848 2.968484 9.601133 6.505875 47 H 6.584100 7.818509 3.477213 10.546970 7.646986 48 H 6.031395 6.808009 4.165119 11.291324 6.877409 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304447 1.554897 0.000000 14 C 4.747905 2.550071 1.563649 0.000000 15 C 5.799673 3.915480 2.550961 1.532837 0.000000 16 C 5.398543 2.952482 2.506678 1.501470 2.481875 17 C 7.140347 4.729200 4.785268 3.914215 4.696040 18 C 6.566803 4.325369 4.233840 3.664275 4.352021 19 C 10.170824 8.883474 8.870155 8.898484 9.238675 20 C 7.241239 5.291091 5.235088 4.919513 5.471378 21 C 8.213458 6.310871 6.468238 6.131630 6.771520 22 C 9.070824 7.388530 7.531345 7.326636 7.879252 23 C 9.064089 7.594301 7.571011 7.521887 7.912290 24 C 8.188417 6.769405 6.549013 6.575170 6.837784 25 C 7.234288 5.578485 5.298825 5.214861 5.530190 26 C 3.193671 2.500476 1.520111 2.535430 3.005835 27 C 3.505120 3.549050 2.527361 3.634942 3.696357 28 C 4.156083 4.682144 3.803578 4.789655 4.712298 29 C 4.520901 5.038525 4.344058 5.138000 5.153561 30 C 4.277720 4.361766 3.843309 4.427350 4.681197 31 C 3.628495 3.091629 2.556932 3.118307 3.634328 32 H 3.125424 4.440466 5.149370 6.560960 7.512601 33 H 1.080964 2.858906 3.495283 4.821338 5.815016 34 H 4.215033 2.624899 1.921613 2.517560 3.105811 35 H 4.912244 2.757042 2.171602 1.093879 2.160373 36 H 8.063996 5.684517 5.844639 4.953081 5.701229 37 H 8.461207 6.448713 6.752775 6.297320 7.059281 38 H 9.903957 8.242525 8.490905 8.261795 8.867073 39 H 8.437450 7.242706 6.900266 7.053262 7.172549 40 H 6.697611 5.111998 4.591741 4.584390 4.739105 41 H 3.752588 3.784726 2.716775 3.877877 3.845737 42 H 5.346224 6.082842 5.428265 6.192957 6.127373 43 H 4.970922 5.045139 4.692798 5.099409 5.394458 44 H 2.759411 1.091476 2.191806 2.837803 4.246125 45 H 3.315831 1.091663 2.183759 2.738529 4.175303 46 H 5.931433 4.199261 2.760676 2.162456 1.092018 47 H 6.775615 4.719225 3.508385 2.175914 1.093365 48 H 5.770935 4.236007 2.811573 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227153 1.371367 0.000000 19 C 7.729405 6.613811 5.697007 0.000000 20 C 3.589498 2.535897 1.466913 4.230236 0.000000 21 C 4.716723 3.035286 2.501087 3.718919 1.401971 22 C 5.971273 4.412367 3.772088 2.452439 2.423556 23 C 6.315914 5.208376 4.266735 1.430294 2.799947 24 C 5.529645 4.940370 3.758786 2.454168 2.423156 25 C 4.145869 3.758160 2.480777 3.721214 1.401720 26 C 3.850970 6.218353 5.724595 10.232385 6.719651 27 C 4.874097 7.224626 6.535338 10.465934 7.335740 28 C 6.135489 8.524816 7.894801 11.802048 8.721281 29 C 6.577684 8.974865 8.533234 12.848976 9.512160 30 C 5.862157 8.191717 7.934917 12.668094 9.052204 31 C 4.509300 6.818846 6.572956 11.426550 7.716723 32 H 6.666103 7.781099 6.865196 8.554855 6.899554 33 H 5.689449 7.583842 7.137600 11.105752 7.960623 34 H 2.466978 4.186306 3.162128 7.043696 3.747574 35 H 2.120460 4.265974 4.329911 9.787309 5.693259 36 H 3.493604 1.080798 2.212817 6.609948 2.938551 37 H 4.822869 2.750409 2.726367 4.587234 2.160747 38 H 6.864161 5.083290 4.650565 2.668745 3.409640 39 H 6.173741 5.880492 4.631049 2.672239 3.408908 40 H 3.759143 4.020383 2.676335 4.599034 2.149703 41 H 4.895920 7.126655 6.261045 9.700352 6.873245 42 H 7.646496 10.046891 9.614016 13.866397 10.585831 43 H 6.503874 8.747598 8.633291 13.561079 9.826177 44 H 3.391151 5.110860 4.976083 9.816500 6.080033 45 H 2.538503 3.851736 3.471632 8.058650 4.408667 46 H 2.756597 4.809054 4.181360 8.533434 5.063985 47 H 2.706568 4.537215 4.425174 9.433934 5.599607 48 H 3.435128 5.729173 5.403302 10.203451 6.511439 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788943 2.426206 1.401181 0.000000 25 C 2.415476 2.790284 2.412741 1.386619 0.000000 26 C 7.977136 9.013429 8.974369 7.877766 6.674427 27 C 8.648713 9.548245 9.309232 8.102407 7.028978 28 C 10.035123 10.933595 10.671074 9.444660 8.397084 29 C 10.789691 11.789238 11.654575 10.482831 9.352229 30 C 10.266656 11.368533 11.397016 10.317636 9.095453 31 C 8.908573 10.036238 10.125464 9.095890 7.839769 32 H 7.636721 8.050689 7.777588 7.043576 6.575226 33 H 8.968469 9.909013 9.950924 9.049617 8.015429 34 H 5.061450 5.945853 5.793681 4.687179 3.507581 35 H 6.794976 8.062344 8.387413 7.527291 6.153470 36 H 2.941069 4.260849 5.276687 5.282390 4.283421 37 H 1.085933 2.137055 3.392375 3.874550 3.402946 38 H 2.151563 1.085309 2.155611 3.407122 3.875521 39 H 3.874239 3.407447 2.155030 1.085331 2.151521 40 H 3.395961 3.875016 3.398653 2.147648 1.084777 41 H 8.202714 8.986098 8.615166 7.357501 6.387420 42 H 11.868887 12.856300 12.692980 11.501988 10.394395 43 H 10.994166 12.148890 12.261123 11.227656 9.972127 44 H 7.022328 8.176211 8.500299 7.740176 6.513280 45 H 5.323077 6.427618 6.747889 6.051480 4.866219 46 H 6.429053 7.407184 7.270241 6.100378 4.873279 47 H 6.816238 7.962971 8.093445 7.106323 5.795703 48 H 7.825897 8.918797 8.901124 7.775277 6.498343 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391754 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571791 5.487208 6.306073 7.116015 7.182078 33 H 2.989452 3.377201 3.751288 3.807350 3.456379 34 H 3.193783 3.607898 4.995355 5.875805 5.633259 35 H 2.757315 4.045237 5.007577 5.056808 4.096122 36 H 7.272421 8.299896 9.595434 10.015319 9.187565 37 H 8.271341 9.084125 10.456240 11.095545 10.447805 38 H 9.987281 10.564954 11.950646 12.776994 12.312112 39 H 8.110907 8.150627 9.438938 10.570568 10.547295 40 H 5.866883 6.110076 7.457031 8.459597 8.291510 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711088 3.937635 4.861625 4.910536 3.989970 45 H 3.451616 4.469065 5.685090 6.099250 5.399205 46 H 3.329325 3.690760 4.799103 5.505094 5.269594 47 H 4.014936 4.757336 5.694850 6.019820 5.451254 48 H 2.667953 3.212435 3.980559 4.301660 3.905918 31 32 33 34 35 31 C 0.000000 32 H 6.463084 0.000000 33 H 3.022561 4.157387 0.000000 34 H 4.431273 4.800268 4.800434 0.000000 35 H 2.815108 7.094834 4.787312 3.515931 0.000000 36 H 7.816921 8.576613 8.518390 5.223464 5.213517 37 H 9.067403 8.098880 9.156908 5.587201 6.807497 38 H 10.965961 8.791807 10.750270 6.966280 8.935997 39 H 9.402555 7.104049 9.315852 4.983415 8.066973 40 H 7.092756 6.250766 7.429560 2.741648 5.604499 41 H 3.370407 5.085989 3.914667 3.164256 4.529046 42 H 3.392303 7.889200 4.569528 6.930119 6.067451 43 H 2.136292 7.998546 4.032715 6.554405 4.565091 44 H 2.767149 5.160415 2.733428 3.624323 2.602109 45 H 4.082682 4.580764 3.813212 2.537306 3.037171 46 H 4.264740 7.234194 6.100435 2.667807 3.062573 47 H 4.444901 8.479138 6.765178 3.926512 2.525888 48 H 3.092656 7.761387 5.618158 3.760935 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330800 0.000000 38 H 4.731212 2.467751 0.000000 39 H 6.296321 4.959786 4.299591 0.000000 40 H 4.746841 4.296729 4.960272 2.483293 0.000000 41 H 8.201835 8.749915 10.023780 7.303752 5.426975 42 H 11.083763 12.180115 13.848158 11.548334 9.482539 43 H 9.694202 11.091161 13.061196 11.509880 9.209064 44 H 6.000105 7.019829 8.977153 8.267075 6.086159 45 H 4.752948 5.404408 7.238507 6.642641 4.578607 46 H 5.824987 6.874977 8.440358 6.319801 3.974577 47 H 5.436500 7.019774 8.906574 7.511002 5.109178 48 H 6.733834 8.116932 9.917204 8.031579 5.642567 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423693 5.905342 4.471900 0.000000 45 H 4.544721 7.154066 6.047151 1.775763 0.000000 46 H 3.528968 6.471839 6.104918 4.763978 4.384974 47 H 4.924656 6.946412 6.032942 4.946427 4.832055 48 H 3.565932 5.209321 4.607613 4.432741 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342914 0.0740238 0.0660829 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0490906213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9947247954 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 -0.000008619 0.000004988 2 9 -0.000000664 -0.000000981 0.000000630 3 9 -0.000000610 0.000001494 0.000001880 4 8 -0.000002078 -0.000004763 0.000001915 5 7 -0.000002405 -0.000000093 0.000000574 6 7 -0.000000143 -0.000001396 0.000000863 7 7 -0.000002861 -0.000000032 0.000000868 8 7 0.000002086 -0.000001430 -0.000000620 9 7 -0.009858337 0.005779987 -0.008823727 10 6 -0.000000412 0.000000737 0.000001439 11 6 -0.000000449 0.000002445 0.000000217 12 6 0.000000646 0.000000252 0.000000192 13 6 0.000002618 0.000000058 -0.000000584 14 6 -0.000000171 -0.000001757 -0.000002314 15 6 -0.000002361 -0.000001386 -0.000000364 16 6 0.000007844 -0.000001397 -0.000000050 17 6 -0.000007252 0.000003913 0.000001478 18 6 0.000011269 -0.000004691 0.000000862 19 6 0.009591861 -0.005623870 0.008587584 20 6 -0.000025837 0.000014156 -0.000023426 21 6 0.000019663 -0.000018751 0.000041646 22 6 -0.000128746 0.000059448 0.000057337 23 6 0.000314380 -0.000184286 0.000283025 24 6 0.000024380 0.000002764 -0.000151469 25 6 0.000042238 -0.000017359 0.000014964 26 6 0.000000081 0.000000357 -0.000000542 27 6 0.000000970 0.000000228 0.000000677 28 6 0.000002725 0.000000305 -0.000000680 29 6 0.000000291 0.000000548 0.000000337 30 6 0.000000652 -0.000000106 -0.000000176 31 6 0.000000739 -0.000000357 -0.000000644 32 1 -0.000001258 0.000001172 0.000001251 33 1 -0.000000752 0.000000583 0.000000489 34 1 0.000003321 0.000004937 -0.000002273 35 1 0.000001697 0.000002468 0.000001060 36 1 -0.000001426 -0.000000421 0.000000070 37 1 0.000002514 -0.000003623 0.000003480 38 1 0.000001936 -0.000001298 -0.000005214 39 1 -0.000003596 0.000002125 0.000004367 40 1 0.000004466 -0.000002112 0.000001947 41 1 0.000000966 0.000000911 0.000000103 42 1 0.000000863 0.000000558 0.000000311 43 1 0.000000378 -0.000000230 -0.000000227 44 1 -0.000000564 -0.000000613 -0.000001270 45 1 -0.000001085 0.000001159 0.000000567 46 1 0.000001134 -0.000000152 -0.000000514 47 1 0.000001037 -0.000000928 -0.000001401 48 1 0.000001312 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858337 RMS 0.001679323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437787 RMS 0.000895792 Search for a local minimum. Step number 275 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313804 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92692 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09204 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10449 -0.00000 0.00000 -0.00000 -0.00000 -3.10449 D5 1.19000 -0.00000 0.00000 -0.00001 -0.00001 1.18999 D6 -0.92808 -0.00000 0.00000 -0.00001 -0.00001 -0.92809 D7 -3.03157 -0.00000 0.00000 -0.00001 -0.00001 -3.03158 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10630 D14 -1.58750 0.00000 0.00000 0.00000 0.00000 -1.58749 D15 2.55553 0.00000 0.00000 0.00000 0.00000 2.55554 D16 0.50327 0.00000 0.00000 0.00000 0.00000 0.50327 D17 1.42479 0.00000 0.00000 0.00000 0.00000 1.42479 D18 -0.71537 0.00000 0.00000 0.00000 0.00000 -0.71537 D19 -2.76763 0.00000 0.00000 0.00000 0.00000 -2.76763 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13240 0.00000 0.00000 0.00000 0.00000 3.13240 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09741 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08387 D61 -1.10007 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99888 D63 2.33728 0.00000 0.00000 0.00001 0.00001 2.33729 D64 -0.80205 0.00000 0.00000 0.00001 0.00001 -0.80204 D65 -1.81418 0.00000 0.00000 0.00002 0.00002 -1.81416 D66 1.32968 0.00000 0.00000 0.00001 0.00001 1.32969 D67 0.27472 0.00000 0.00000 0.00001 0.00001 0.27473 D68 -2.86461 0.00000 0.00000 0.00001 0.00001 -2.86460 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84774 0.00000 0.00000 0.00002 0.00002 2.84775 D74 -0.29332 0.00000 0.00000 0.00002 0.00002 -0.29330 D75 -0.30859 0.00000 0.00000 0.00002 0.00002 -0.30857 D76 2.83354 0.00000 0.00000 0.00002 0.00002 2.83356 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02883 0.00000 0.00000 0.00000 0.00000 0.02883 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033042 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998041 7.961046 6.676802 2 9 0 -2.063397 10.764463 2.813115 3 9 0 2.428157 9.543207 0.019437 4 8 0 1.047360 8.399036 4.456372 5 7 0 1.089298 11.115960 5.117639 6 7 0 2.052212 10.814235 6.012474 7 7 0 2.795891 12.356003 4.528885 8 7 0 -0.522288 7.365037 6.469309 9 7 0 3.799500 4.343765 11.942525 10 6 0 3.049269 11.585925 5.618218 11 6 0 1.553894 12.025546 4.237750 12 6 0 -0.155816 10.396230 5.119420 13 6 0 -0.093579 9.161735 4.176098 14 6 0 -1.385979 8.299010 4.350495 15 6 0 -1.354271 7.072966 3.431038 16 6 0 -1.511485 7.857977 5.780234 17 6 0 -2.202947 7.294732 8.044423 18 6 0 -0.884983 7.047004 7.757594 19 6 0 3.019552 4.801048 11.244357 20 6 0 0.116437 6.480661 8.667622 21 6 0 -0.086253 6.463743 10.054834 22 6 0 0.860524 5.912000 10.902943 23 6 0 2.040308 5.370694 10.372412 24 6 0 2.258137 5.393426 8.988249 25 6 0 1.302686 5.944268 8.147895 26 6 0 0.035811 9.647294 2.741446 27 6 0 1.180417 9.352284 2.001658 28 6 0 1.317434 9.841191 0.709892 29 6 0 0.344297 10.630054 0.111235 30 6 0 -0.802748 10.932013 0.839307 31 6 0 -0.936543 10.439965 2.128318 32 1 0 3.994717 11.597975 6.142442 33 1 0 0.957904 12.408534 3.421295 34 1 0 0.911090 8.008006 5.338914 35 1 0 -2.250489 8.921020 4.100900 36 1 0 -2.741318 7.098898 8.960903 37 1 0 -0.982980 6.905985 10.478559 38 1 0 0.702558 5.903913 11.976655 39 1 0 3.174591 4.976882 8.582632 40 1 0 1.463262 5.959425 7.075179 41 1 0 1.963169 8.752215 2.448966 42 1 0 0.488672 10.996789 -0.899292 43 1 0 -1.595872 11.543928 0.422360 44 1 0 -0.965839 11.065359 4.823702 45 1 0 -0.324172 10.071387 6.147944 46 1 0 -0.461078 6.479322 3.636693 47 1 0 -2.237723 6.447975 3.587072 48 1 0 -1.328705 7.382880 2.383038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864235 0.000000 3 F 8.733119 5.428642 0.000000 4 O 4.635452 4.239381 4.785615 0.000000 5 N 5.393590 3.920952 5.500705 2.796553 0.000000 6 N 5.838414 5.213119 6.137861 3.043742 1.348693 7 N 7.582799 5.393472 5.327491 4.326685 2.190160 8 N 2.554924 5.224832 7.419595 2.754063 4.300424 9 N 9.328405 12.607341 13.079557 8.947737 9.989339 10 C 7.129537 5.889206 5.992063 3.938754 2.076760 11 C 6.571853 4.087139 4.971971 3.668234 1.348110 12 C 4.053863 3.015544 5.780518 2.424056 1.438166 13 C 4.016351 2.882125 4.876730 1.400716 2.470767 14 C 2.850380 2.983437 5.903704 2.437694 3.827625 15 C 3.745084 3.809441 5.661084 2.928755 5.016120 16 C 1.739053 4.189996 7.179663 2.931389 4.221085 17 C 1.716548 6.278941 9.534315 4.965692 5.831529 18 C 2.543344 6.297304 8.779920 4.057093 5.236750 19 C 8.188991 11.510192 12.199862 7.931696 9.007811 20 C 3.981819 7.574820 9.461201 4.720319 5.919023 21 C 4.704416 8.651462 10.794190 6.031021 6.884834 22 C 6.078436 9.876286 11.579889 6.912202 7.784811 23 C 6.764053 10.152640 11.168902 6.719846 7.843796 24 C 6.289902 9.255051 9.883783 5.571138 7.006797 25 C 4.972702 7.938808 8.960517 4.440543 5.997865 26 C 5.247353 2.379050 3.625395 2.349968 2.985483 27 C 6.422774 3.629744 2.350001 2.636666 3.581647 28 C 7.600151 4.087297 1.341352 4.023539 4.594053 29 C 7.835910 3.621492 2.352049 4.934769 5.084802 30 C 6.908133 2.348026 3.611055 4.787696 4.681645 31 C 5.575260 1.357956 4.070965 3.677104 3.673832 32 H 7.900092 6.962751 6.645853 4.665078 3.118336 33 H 6.784392 3.493008 4.684482 4.141915 2.136725 34 H 4.132004 4.777582 5.740659 0.974861 3.120913 35 H 2.848799 2.256475 6.239806 3.357772 4.123796 36 H 2.454857 7.189662 10.613572 6.027872 6.751376 37 H 4.430235 8.649519 11.313002 6.528263 7.124443 38 H 6.783412 10.735265 12.617337 7.930900 8.623288 39 H 7.116095 9.706695 9.733282 5.767345 7.351387 40 H 4.905957 7.327407 7.972327 3.603169 5.528260 41 H 6.566137 4.516081 2.597015 2.234529 3.670527 42 H 8.875252 4.510986 2.592019 5.978594 6.048009 43 H 7.343103 2.557705 4.511988 5.757627 5.425767 44 H 4.147359 2.310332 6.075946 3.361128 2.076667 45 H 3.447145 3.824441 6.738908 2.745774 2.037292 46 H 4.227760 4.648456 5.551541 2.575376 5.108354 47 H 3.523336 4.388790 6.639196 3.918430 5.933110 48 H 4.642991 3.487096 4.936358 3.313151 5.221175 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328246 6.299627 0.000000 9 N 8.949050 10.961991 7.600134 0.000000 10 C 1.321009 1.357891 5.594307 9.644096 0.000000 11 C 2.205730 1.317770 5.568728 11.109278 2.082092 12 C 2.418194 3.591937 3.338358 9.941409 3.454959 13 C 3.272224 4.321671 2.944611 9.934097 4.223019 14 C 4.572711 5.829156 2.471363 10.008600 5.664129 15 C 5.680232 6.807319 3.163636 10.317719 6.673958 16 C 4.636090 6.352291 1.302430 8.861720 5.892734 17 C 5.884054 7.934977 2.304462 7.741626 7.203234 18 C 5.085724 7.222109 1.375635 6.838533 6.376289 19 C 8.029119 10.110634 6.474547 1.142307 8.814129 20 C 5.438465 7.669959 2.454113 5.371803 6.630542 21 C 6.311932 8.576805 3.722694 4.812147 7.466713 22 C 7.026287 9.268195 4.866272 3.489653 8.056820 23 C 6.974334 9.138504 5.077255 2.571886 7.889832 24 C 6.187310 8.285685 4.238286 3.493614 7.094367 25 C 5.370139 7.512472 2.857755 4.816109 6.424804 26 C 4.015874 4.260291 4.406487 11.267326 4.595110 27 C 4.357061 4.244874 5.177670 11.435284 4.643411 28 C 5.440965 4.805707 6.533514 12.749682 5.489537 29 C 6.146179 5.338993 7.199750 13.836014 6.209462 30 C 5.909850 5.347049 6.670749 13.706464 6.172813 31 C 4.915222 4.833734 5.335821 12.486489 5.420269 32 H 2.098682 2.148339 6.199027 9.289920 1.081124 33 H 3.233189 2.146558 6.076036 12.071724 3.142764 34 H 3.103347 4.807671 1.935400 8.085620 4.177478 35 H 5.074604 6.119496 3.319205 10.910761 6.123022 36 H 6.743507 8.828398 3.347083 7.698255 8.052195 37 H 6.665787 8.909612 4.061657 5.619634 7.860266 38 H 7.842466 10.073767 5.828035 3.467892 8.844321 39 H 6.476120 8.427793 4.882246 3.475663 7.244508 40 H 5.004536 7.012540 2.507036 5.635550 6.024587 41 H 4.118064 4.243440 4.925943 10.627051 4.387902 42 H 7.088758 6.052753 8.276952 14.837000 7.027209 43 H 6.714935 6.067174 7.428412 14.617339 6.969651 44 H 3.253441 3.987893 4.073959 10.888798 4.125934 45 H 2.493466 4.192328 2.732555 9.131675 3.735577 46 H 5.545488 6.777849 2.968493 9.576011 6.505872 47 H 6.584098 7.818509 3.477212 10.520901 7.646984 48 H 6.031384 6.808002 4.165121 11.265811 6.877399 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304448 1.554898 0.000000 14 C 4.747908 2.550075 1.563652 0.000000 15 C 5.799677 3.915484 2.550964 1.532838 0.000000 16 C 5.398558 2.952498 2.506690 1.501471 2.481871 17 C 7.140393 4.729237 4.785298 3.914219 4.696036 18 C 6.566833 4.325386 4.233854 3.664264 4.352010 19 C 10.170254 8.882785 8.869467 8.897739 9.237959 20 C 7.241257 5.291081 5.235079 4.919474 5.471345 21 C 8.213537 6.310911 6.468288 6.131637 6.771536 22 C 9.070888 7.388532 7.531370 7.326606 7.879247 23 C 9.064090 7.594267 7.570982 7.521831 7.912242 24 C 8.188297 6.769273 6.548856 6.575010 6.837612 25 C 7.234244 5.578428 5.298757 5.214784 5.530111 26 C 3.193678 2.500477 1.520110 2.535428 3.005832 27 C 3.505128 3.549054 2.527363 3.634944 3.696358 28 C 4.156092 4.682144 3.803578 4.789652 4.712294 29 C 4.520912 5.038522 4.344054 5.137991 5.153552 30 C 4.277731 4.361760 3.843303 4.427337 4.681185 31 C 3.628504 3.091624 2.556925 3.118294 3.634317 32 H 3.125426 4.440460 5.149362 6.560955 7.512595 33 H 1.080964 2.858910 3.495289 4.821347 5.815026 34 H 4.215019 2.624896 1.921611 2.517574 3.105826 35 H 4.912243 2.757042 2.171603 1.093879 2.160376 36 H 8.064048 5.684559 5.844671 4.953087 5.701226 37 H 8.461284 6.448750 6.752811 6.297308 7.059270 38 H 9.904030 8.242535 8.490931 8.261766 8.867063 39 H 8.437317 7.242567 6.900106 7.053106 7.172383 40 H 6.697539 5.111912 4.591646 4.584291 4.739012 41 H 3.752593 3.784734 2.716782 3.877887 3.845745 42 H 5.346235 6.082838 5.428261 6.192947 6.127363 43 H 4.970934 5.045131 4.692790 5.099392 5.394443 44 H 2.759412 1.091476 2.191806 2.837804 4.246127 45 H 3.315828 1.091664 2.183762 2.738536 4.175310 46 H 5.931440 4.199266 2.760681 2.162457 1.092018 47 H 6.775621 4.719232 3.508391 2.175917 1.093366 48 H 5.770933 4.236004 2.811570 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227136 1.371375 0.000000 19 C 7.728631 6.613058 5.696247 0.000000 20 C 3.589448 2.535869 1.466881 4.229508 0.000000 21 C 4.716713 3.035241 2.501095 3.718271 1.402044 22 C 5.971214 4.412249 3.772035 2.451975 2.423572 23 C 6.315845 5.208326 4.266687 1.429582 2.799931 24 C 5.529504 4.940348 3.758728 2.453709 2.423171 25 C 4.145800 3.758181 2.480778 3.720572 1.401791 26 C 3.850975 6.218372 5.724605 10.231730 6.719644 27 C 4.874108 7.224658 6.535365 10.465355 7.335759 28 C 6.135495 8.524840 7.894823 11.801491 8.721297 29 C 6.577681 8.974870 8.533239 12.848373 9.512157 30 C 5.862147 8.191707 7.934907 12.667429 9.052179 31 C 4.509292 6.818839 6.572944 11.425858 7.716693 32 H 6.666111 7.781161 6.865240 8.554454 6.899600 33 H 5.689467 7.583882 7.137627 11.105158 7.960634 34 H 2.467010 4.186379 3.162185 7.043042 3.747606 35 H 2.120460 4.265964 4.329890 9.786545 5.693210 36 H 3.493615 1.080800 2.212832 6.609228 2.938536 37 H 4.822848 2.750357 2.726379 4.586662 2.160813 38 H 6.864108 5.083186 4.650529 2.668526 3.409674 39 H 6.173609 5.880477 4.631008 2.672028 3.408940 40 H 3.759056 4.020394 2.676336 4.598469 2.149767 41 H 4.895940 7.126705 6.261090 9.699823 6.873286 42 H 7.646491 10.046893 9.614020 13.865812 10.585830 43 H 6.503858 8.747574 8.633270 13.560390 9.826140 44 H 3.391162 5.110881 4.976086 9.815790 6.080008 45 H 2.538524 3.851784 3.471652 8.057938 4.408653 46 H 2.756595 4.809063 4.181362 8.532757 5.063968 47 H 2.706564 4.537200 4.425154 9.433203 5.599564 48 H 3.435123 5.729167 5.403291 10.202753 6.511408 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789148 2.426581 1.401383 0.000000 25 C 2.415662 2.790491 2.412788 1.386545 0.000000 26 C 7.977188 9.013468 8.974349 7.877605 6.674358 27 C 8.648802 9.548339 9.309243 8.102252 7.028923 28 C 10.035210 10.933692 10.671091 9.444508 8.397031 29 C 10.789748 11.789295 11.654573 10.482672 9.352165 30 C 10.266681 11.368543 11.396987 10.317471 9.095379 31 C 8.908591 10.036232 10.125425 9.095723 7.839690 32 H 7.636848 8.050828 7.777620 7.043490 6.575201 33 H 8.968536 9.909061 9.950920 9.049493 8.015383 34 H 5.061555 5.945942 5.793673 4.687026 3.507526 35 H 6.794958 8.062282 8.387348 7.527138 6.153395 36 H 2.940999 4.260694 5.276646 5.282417 4.283470 37 H 1.085928 2.136964 3.392441 3.874751 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875717 39 H 3.874434 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875220 3.398725 2.147561 1.084774 41 H 8.202833 8.986233 8.615198 7.357356 6.387378 42 H 11.868947 12.856364 12.692983 11.501832 10.394334 43 H 10.994171 12.148873 12.261083 11.227489 9.972047 44 H 7.022341 8.176178 8.500253 7.740045 6.513220 45 H 5.323108 6.427598 6.747844 6.051360 4.866166 46 H 6.429096 7.407218 7.270206 6.100201 4.873201 47 H 6.816232 7.962937 8.093387 7.106162 5.795629 48 H 7.825915 8.918800 8.901080 7.775099 6.498261 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571792 5.487213 6.306087 7.116031 7.182090 33 H 2.989464 3.377210 3.751296 3.807361 3.456395 34 H 3.193778 3.607894 4.995351 5.875799 5.633251 35 H 2.757309 4.045234 5.007567 5.056791 4.096100 36 H 7.272441 8.299931 9.595459 10.015323 9.187554 37 H 8.271373 9.084191 10.456300 11.095573 10.447802 38 H 9.987318 10.565045 11.950739 12.777047 12.312118 39 H 8.110741 8.150466 9.438780 10.570405 10.547127 40 H 5.866790 6.110001 7.456960 8.459513 8.291413 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711089 3.937636 4.861622 4.910529 3.989961 45 H 3.451619 4.469070 5.685093 6.099247 5.399198 46 H 3.329326 3.690767 4.799108 5.505094 5.269589 47 H 4.014933 4.757335 5.694843 6.019805 5.451236 48 H 2.667944 3.212428 3.980548 4.301646 3.905903 31 32 33 34 35 31 C 0.000000 32 H 6.463088 0.000000 33 H 3.022578 4.157389 0.000000 34 H 4.431263 4.800238 4.800427 0.000000 35 H 2.815089 7.094827 4.787316 3.515942 0.000000 36 H 7.816915 8.576688 8.518434 5.223539 5.213508 37 H 9.067397 8.099021 9.156967 5.587298 6.807457 38 H 10.965954 8.791966 10.750324 6.966369 8.935935 39 H 9.402386 7.103942 9.315715 4.983257 8.066822 40 H 7.092653 6.250720 7.429485 2.741568 5.604402 41 H 3.370408 5.085991 3.914672 3.164257 4.529050 42 H 3.392301 7.889220 4.569537 6.930113 6.067432 43 H 2.136292 7.998559 4.032732 6.554396 4.565066 44 H 2.767142 5.160414 2.733432 3.624322 2.602106 45 H 4.082676 4.580753 3.813213 2.537309 3.037175 46 H 4.264734 7.234189 6.100448 2.667823 3.062576 47 H 4.444887 8.479135 6.765189 3.926534 2.525893 48 H 3.092643 7.761376 5.618162 3.760939 2.483266 36 37 38 39 40 36 H 0.000000 37 H 2.330718 0.000000 38 H 4.731071 2.467687 0.000000 39 H 6.296349 4.959977 4.299968 0.000000 40 H 4.746878 4.296868 4.960465 2.483234 0.000000 41 H 8.201889 8.750013 10.023912 7.303597 5.426917 42 H 11.083764 12.180144 13.848217 11.548173 9.482459 43 H 9.694176 11.091136 13.061174 11.509711 9.208961 44 H 6.000130 7.019835 8.977126 8.266938 6.086069 45 H 4.753001 5.404444 7.238499 6.642515 4.578527 46 H 5.824997 6.874995 8.440385 6.319630 3.974489 47 H 5.436485 7.019739 8.906534 7.510850 5.109096 48 H 6.733827 8.116921 9.917200 8.031404 5.642472 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423698 5.905333 4.471888 0.000000 45 H 4.544732 7.154063 6.047141 1.775763 0.000000 46 H 3.528982 6.471838 6.104910 4.763981 4.384981 47 H 4.924663 6.946395 6.032919 4.946431 4.832066 48 H 3.565930 5.209307 4.607597 4.432738 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344379 0.0740780 0.0661356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9355413611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8811945910 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002278 0.000007192 -0.000028114 2 9 0.000002196 0.000000908 -0.000004332 3 9 0.000007258 -0.000000174 -0.000003848 4 8 0.000002518 0.000005599 -0.000012270 5 7 0.000004670 0.000002386 0.000001573 6 7 -0.000001301 0.000003401 -0.000004023 7 7 0.000005658 0.000004057 0.000001175 8 7 -0.000005748 0.000011347 0.000003758 9 7 0.035488527 -0.020801452 0.031763150 10 6 -0.000003289 0.000001212 -0.000000889 11 6 -0.000004188 -0.000003152 0.000004422 12 6 -0.000005617 -0.000003614 0.000002041 13 6 -0.000002009 -0.000009308 0.000001771 14 6 0.000001401 -0.000005301 0.000000291 15 6 -0.000000475 0.000004252 -0.000003519 16 6 -0.000024034 0.000007056 -0.000000577 17 6 0.000028117 -0.000008431 -0.000005645 18 6 -0.000042091 0.000008267 -0.000007031 19 6 -0.034532010 0.020244579 -0.030908623 20 6 0.000093136 -0.000049065 0.000083838 21 6 -0.000078626 0.000053553 -0.000152621 22 6 0.000461176 -0.000213794 -0.000206590 23 6 -0.001132919 0.000663563 -0.001017829 24 6 -0.000087443 -0.000008795 0.000546407 25 6 -0.000145300 0.000076098 -0.000052346 26 6 0.000003303 0.000000838 0.000002673 27 6 -0.000000329 0.000002203 -0.000000905 28 6 -0.000005970 0.000002324 0.000004202 29 6 0.000002201 -0.000000050 -0.000000455 30 6 -0.000000403 0.000000364 0.000000147 31 6 -0.000001887 -0.000000147 0.000001175 32 1 -0.000001023 0.000001200 0.000001167 33 1 -0.000000909 -0.000000066 0.000000717 34 1 -0.000005763 -0.000005831 0.000014309 35 1 0.000002220 0.000001014 0.000000899 36 1 0.000003221 -0.000001815 -0.000003912 37 1 -0.000013595 0.000006909 -0.000014440 38 1 -0.000011177 0.000002344 0.000018192 39 1 0.000014687 -0.000004114 -0.000013657 40 1 -0.000014666 0.000006898 -0.000006583 41 1 -0.000000058 0.000000521 0.000001770 42 1 0.000000871 0.000000614 -0.000000004 43 1 0.000000195 -0.000000176 -0.000000378 44 1 0.000000155 -0.000000218 -0.000000850 45 1 -0.000002277 -0.000001843 -0.000001658 46 1 0.000000980 -0.000000287 0.000000697 47 1 0.000001313 0.000000516 0.000000520 48 1 0.000001582 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488527 RMS 0.006045047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971589 RMS 0.003224574 Search for a local minimum. Step number 276 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91489 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11743 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09204 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10449 0.00000 0.00000 0.00000 0.00000 -3.10449 D5 1.18999 0.00000 0.00000 0.00000 0.00000 1.18999 D6 -0.92809 0.00000 0.00000 0.00000 0.00000 -0.92808 D7 -3.03158 -0.00000 0.00000 -0.00000 -0.00000 -3.03158 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10630 -0.00000 0.00000 -0.00000 -0.00000 0.10630 D14 -1.58749 0.00000 0.00000 0.00000 0.00000 -1.58749 D15 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 D16 0.50327 0.00000 0.00000 0.00000 0.00000 0.50327 D17 1.42479 0.00000 0.00000 0.00000 0.00000 1.42479 D18 -0.71537 0.00000 0.00000 0.00000 0.00000 -0.71537 D19 -2.76763 -0.00000 0.00000 -0.00000 -0.00000 -2.76763 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13240 0.00000 0.00000 0.00000 0.00000 3.13241 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96865 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17262 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06774 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08387 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99888 -0.00000 0.00000 -0.00000 -0.00000 0.99888 D63 2.33729 0.00000 0.00000 0.00000 0.00000 2.33730 D64 -0.80204 0.00001 0.00000 0.00000 0.00000 -0.80204 D65 -1.81416 0.00000 0.00000 0.00000 0.00000 -1.81416 D66 1.32969 0.00000 0.00000 0.00000 0.00000 1.32970 D67 0.27473 0.00000 0.00000 0.00000 0.00000 0.27473 D68 -2.86460 0.00000 0.00000 0.00000 0.00000 -2.86460 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09585 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84775 -0.00000 0.00000 -0.00000 -0.00000 2.84775 D74 -0.29330 -0.00000 0.00000 -0.00000 -0.00000 -0.29330 D75 -0.30857 0.00000 0.00000 0.00000 0.00000 -0.30857 D76 2.83356 -0.00000 0.00000 -0.00000 -0.00000 2.83356 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00308 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02883 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998597 7.961500 6.676186 2 9 0 -2.063469 10.764858 2.812521 3 9 0 2.428255 9.543263 0.019262 4 8 0 1.046978 8.399208 4.456073 5 7 0 1.089051 11.116137 5.117330 6 7 0 2.051874 10.814356 6.012242 7 7 0 2.795775 12.356068 4.528705 8 7 0 -0.522869 7.365344 6.468876 9 7 0 3.816994 4.332976 11.959038 10 6 0 3.049013 11.585979 5.618062 11 6 0 1.553778 12.025687 4.237474 12 6 0 -0.156114 10.396489 5.119010 13 6 0 -0.093881 9.161986 4.175699 14 6 0 -1.386351 8.299350 4.349993 15 6 0 -1.354651 7.073302 3.430543 16 6 0 -1.511994 7.858339 5.779726 17 6 0 -2.203618 7.295141 8.043869 18 6 0 -0.885655 7.047333 7.757144 19 6 0 3.019045 4.800884 11.244647 20 6 0 0.115695 6.480927 8.667262 21 6 0 -0.087027 6.464007 10.054395 22 6 0 0.859768 5.912166 10.902545 23 6 0 2.039400 5.370860 10.372200 24 6 0 2.257266 5.393579 8.988246 25 6 0 1.301907 5.944477 8.147703 26 6 0 0.035666 9.647533 2.741057 27 6 0 1.180317 9.352440 2.001372 28 6 0 1.317488 9.841330 0.709616 29 6 0 0.344462 10.630259 0.110867 30 6 0 -0.802627 10.932305 0.838833 31 6 0 -0.936576 10.440272 2.127834 32 1 0 3.994420 11.597970 6.142363 33 1 0 0.957877 12.408709 3.420970 34 1 0 0.910598 8.008190 5.338612 35 1 0 -2.250800 8.921415 4.100325 36 1 0 -2.742060 7.099344 8.960313 37 1 0 -0.983749 6.906294 10.478094 38 1 0 0.701743 5.904089 11.976257 39 1 0 3.173739 4.976974 8.582708 40 1 0 1.462596 5.959597 7.075000 41 1 0 1.962985 8.752316 2.448755 42 1 0 0.488956 10.996979 -0.899649 43 1 0 -1.595669 11.544274 0.421810 44 1 0 -0.966066 11.065672 4.823222 45 1 0 -0.324580 10.071659 6.147521 46 1 0 -0.461513 6.479600 3.636272 47 1 0 -2.238157 6.448371 3.586512 48 1 0 -1.328981 7.383207 2.382541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864276 0.000000 3 F 8.733116 5.428644 0.000000 4 O 4.635425 4.239392 4.785611 0.000000 5 N 5.393573 3.920960 5.500700 2.796558 0.000000 6 N 5.838396 5.213129 6.137846 3.043751 1.348691 7 N 7.582786 5.393468 5.327478 4.326697 2.190163 8 N 2.554918 5.224852 7.419568 2.754028 4.300397 9 N 9.355586 12.633595 13.100913 8.972275 10.013087 10 C 7.129520 5.889209 5.992044 3.938766 2.076761 11 C 6.571837 4.087133 4.971967 3.668240 1.348109 12 C 4.053847 3.015558 5.780518 2.424056 1.438170 13 C 4.016338 2.882140 4.876732 1.400715 2.470770 14 C 2.850377 2.983461 5.903708 2.437687 3.827625 15 C 3.745083 3.809457 5.661088 2.928748 5.016119 16 C 1.739043 4.190022 7.179657 2.931371 4.221072 17 C 1.716562 6.278980 9.534287 4.965644 5.831493 18 C 2.543363 6.297343 8.779890 4.057056 5.236721 19 C 8.189771 11.510938 12.200347 7.932321 9.008402 20 C 3.981871 7.574880 9.461169 4.720297 5.919004 21 C 4.704468 8.651496 10.794089 6.030935 6.884772 22 C 6.078557 9.876356 11.579761 6.912121 7.784767 23 C 6.764122 10.152709 11.168862 6.719848 7.843789 24 C 6.289987 9.255214 9.883916 5.571283 7.006882 25 C 4.972734 7.938892 8.960551 4.440588 5.997878 26 C 5.247351 2.379052 3.625399 2.349968 2.985481 27 C 6.422765 3.629743 2.350005 2.636662 3.581641 28 C 7.600151 4.087296 1.341356 4.023535 4.594047 29 C 7.835926 3.621490 2.352051 4.934768 5.084798 30 C 6.908158 2.348022 3.611057 4.787698 4.681643 31 C 5.575279 1.357955 4.070969 3.677109 3.673833 32 H 7.900073 6.962754 6.645830 4.665090 3.118336 33 H 6.784377 3.492991 4.684486 4.141917 2.136723 34 H 4.131959 4.777597 5.740663 0.974870 3.120921 35 H 2.848805 2.256505 6.239818 3.357767 4.123799 36 H 2.454865 7.189702 10.613542 6.027822 6.751338 37 H 4.430302 8.649585 11.312937 6.528199 7.124399 38 H 6.783525 10.735341 12.617217 7.930825 8.623244 39 H 7.116175 9.706853 9.733413 5.767487 7.351469 40 H 4.906007 7.327509 7.972365 3.603223 5.528283 41 H 6.566114 4.516081 2.597019 2.234520 3.670519 42 H 8.875270 4.510982 2.592020 5.978592 6.048004 43 H 7.343139 2.557700 4.511990 5.757630 5.425766 44 H 4.147354 2.310346 6.075950 3.361128 2.076669 45 H 3.447118 3.824459 6.738906 2.745771 2.037297 46 H 4.227753 4.648470 5.551536 2.575367 5.108352 47 H 3.523338 4.388808 6.639204 3.918420 5.933107 48 H 4.642997 3.487108 4.936370 3.313152 5.221180 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328222 6.299602 0.000000 9 N 8.971528 10.982838 7.627027 0.000000 10 C 1.321009 1.357890 5.594282 9.664566 0.000000 11 C 2.205725 1.317773 5.568700 11.132049 2.082089 12 C 2.418199 3.591944 3.338336 9.966833 3.454964 13 C 3.272229 4.321676 2.944591 9.959651 4.223025 14 C 4.572715 5.829158 2.471363 10.035162 5.664131 15 C 5.680235 6.807321 3.163640 10.343623 6.673961 16 C 4.636082 6.352282 1.302436 8.888768 5.892726 17 C 5.884012 7.934941 2.304441 7.768574 7.203191 18 C 5.085688 7.222078 1.375637 6.865752 6.376252 19 C 8.029653 10.111109 6.475307 1.168766 8.814583 20 C 5.438430 7.669926 2.454151 5.398990 6.630500 21 C 6.311849 8.576723 3.722676 4.838423 7.466619 22 C 7.026211 9.268108 4.866295 3.514997 8.056718 23 C 6.974313 9.138471 5.077315 2.599057 7.889794 24 C 6.187375 8.285756 4.238424 3.518981 7.094422 25 C 5.370137 7.512476 2.857819 4.842403 6.424797 26 C 4.015872 4.260288 4.406471 11.292216 4.595106 27 C 4.357051 4.244868 5.177643 11.458717 4.643401 28 C 5.440951 4.805693 6.533491 12.772588 5.489520 29 C 6.146168 5.338975 7.199738 13.859777 6.209445 30 C 5.909844 5.347033 6.670747 13.731388 6.172800 31 C 4.915221 4.833725 5.335821 12.511917 5.420264 32 H 2.098682 2.148337 6.199003 9.308347 1.081124 33 H 3.233184 2.146560 6.076008 12.095066 3.142761 34 H 3.103362 4.807691 1.935349 8.110756 4.177498 35 H 5.074610 6.119500 3.319207 10.937608 6.123026 36 H 6.743459 8.828359 3.347062 7.724399 8.052147 37 H 6.665717 8.909549 4.061646 5.644670 7.860186 38 H 7.842388 10.073680 5.828052 3.489051 8.844218 39 H 6.476180 8.427860 4.882367 3.496873 7.244559 40 H 5.004537 7.012548 2.507106 5.660646 6.024580 41 H 4.118052 4.243438 4.925904 10.649573 4.387894 42 H 7.088745 6.052732 8.276939 14.860370 7.027188 43 H 6.714930 6.067156 7.428417 14.642656 6.969638 44 H 3.253443 3.987895 4.073946 10.914520 4.125936 45 H 2.493478 4.192339 2.732532 9.157448 3.735588 46 H 5.545490 6.777850 2.968493 9.601148 6.505874 47 H 6.584099 7.818509 3.477222 10.546987 7.646985 48 H 6.031392 6.808009 4.165125 11.291335 6.877407 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304449 1.554897 0.000000 14 C 4.747905 2.550071 1.563649 0.000000 15 C 5.799674 3.915480 2.550961 1.532837 0.000000 16 C 5.398545 2.952484 2.506679 1.501470 2.481875 17 C 7.140360 4.729211 4.785273 3.914215 4.696035 18 C 6.566804 4.325370 4.233841 3.664276 4.352024 19 C 10.170805 8.883460 8.870149 8.898485 9.238687 20 C 7.241234 5.291086 5.235087 4.919514 5.471385 21 C 8.213471 6.310880 6.468246 6.131633 6.771523 22 C 9.070830 7.388534 7.531350 7.326638 7.879258 23 C 9.064073 7.594289 7.571007 7.521888 7.912300 24 C 8.188382 6.769380 6.549000 6.575169 6.837799 25 C 7.234255 5.578460 5.298812 5.214860 5.530203 26 C 3.193673 2.500475 1.520111 2.535430 3.005834 27 C 3.505122 3.549050 2.527361 3.634942 3.696358 28 C 4.156084 4.682143 3.803578 4.789655 4.712298 29 C 4.520902 5.038524 4.344058 5.138000 5.153560 30 C 4.277721 4.361766 3.843310 4.427350 4.681196 31 C 3.628496 3.091629 2.556932 3.118307 3.634326 32 H 3.125424 4.440466 5.149368 6.560958 7.512599 33 H 1.080964 2.858906 3.495285 4.821340 5.815019 34 H 4.215029 2.624895 1.921612 2.517562 3.105817 35 H 4.912243 2.757041 2.171602 1.093879 2.160373 36 H 8.064012 5.684531 5.844644 4.953081 5.701223 37 H 8.461239 6.448738 6.752791 6.297326 7.059280 38 H 9.903973 8.242537 8.490914 8.261799 8.867077 39 H 8.437398 7.242669 6.900246 7.053260 7.172566 40 H 6.697560 5.111959 4.591717 4.584387 4.739123 41 H 3.752589 3.784726 2.716775 3.877878 3.845738 42 H 5.346225 6.082842 5.428265 6.192957 6.127372 43 H 4.970922 5.045139 4.692798 5.099409 5.394456 44 H 2.759410 1.091476 2.191806 2.837802 4.246125 45 H 3.315830 1.091663 2.183759 2.738529 4.175304 46 H 5.931436 4.199262 2.760676 2.162456 1.092018 47 H 6.775616 4.719225 3.508385 2.175914 1.093365 48 H 5.770935 4.236006 2.811573 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227154 1.371367 0.000000 19 C 7.729405 6.613812 5.697008 0.000000 20 C 3.589498 2.535898 1.466913 4.230236 0.000000 21 C 4.716724 3.035285 2.501088 3.718919 1.401971 22 C 5.971274 4.412367 3.772089 2.452439 2.423556 23 C 6.315914 5.208377 4.266735 1.430294 2.799947 24 C 5.529645 4.940372 3.758786 2.454168 2.423156 25 C 4.145868 3.758162 2.480778 3.721214 1.401720 26 C 3.850971 6.218357 5.724596 10.232381 6.719651 27 C 4.874098 7.224629 6.535340 10.465931 7.335741 28 C 6.135490 8.524819 7.894803 11.802046 8.721281 29 C 6.577685 8.974868 8.533235 12.848972 9.512160 30 C 5.862158 8.191721 7.934918 12.668089 9.052203 31 C 4.509301 6.818850 6.572956 11.426544 7.716722 32 H 6.666103 7.781114 6.865198 8.554825 6.899546 33 H 5.689451 7.583853 7.137602 11.105734 7.960618 34 H 2.466980 4.186311 3.162130 7.043693 3.747574 35 H 2.120460 4.265974 4.329911 9.787307 5.693258 36 H 3.493604 1.080798 2.212817 6.609950 2.938552 37 H 4.822872 2.750406 2.726368 4.587234 2.160747 38 H 6.864163 5.083289 4.650565 2.668745 3.409640 39 H 6.173740 5.880494 4.631050 2.672239 3.408908 40 H 3.759141 4.020387 2.676335 4.599033 2.149703 41 H 4.895921 7.126657 6.261047 9.700350 6.873246 42 H 7.646496 10.046894 9.614017 13.866394 10.585831 43 H 6.503875 8.747601 8.633292 13.561073 9.826176 44 H 3.391154 5.110872 4.976084 9.816486 6.080028 45 H 2.538505 3.851750 3.471633 8.058635 4.408661 46 H 2.756597 4.809049 4.181364 8.533448 5.063993 47 H 2.706568 4.537207 4.425176 9.433950 5.599616 48 H 3.435128 5.729169 5.403305 10.203462 6.511444 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788943 2.426206 1.401181 0.000000 25 C 2.415476 2.790284 2.412741 1.386619 0.000000 26 C 7.977143 9.013434 8.974365 7.877755 6.674415 27 C 8.648722 9.548252 9.309230 8.102396 7.028967 28 C 10.035132 10.933601 10.671073 9.444649 8.397074 29 C 10.789699 11.789243 11.654572 10.482820 9.352219 30 C 10.266663 11.368538 11.397012 10.317625 9.095443 31 C 8.908579 10.036241 10.125460 9.095878 7.839758 32 H 7.636739 8.050698 7.777565 7.043523 6.575180 33 H 8.968480 9.909019 9.950910 9.049587 8.015401 34 H 5.061459 5.945859 5.793678 4.687167 3.507567 35 H 6.794977 8.062345 8.387412 7.527288 6.153467 36 H 2.941066 4.260848 5.276689 5.282394 4.283425 37 H 1.085933 2.137055 3.392375 3.874550 3.402946 38 H 2.151563 1.085309 2.155611 3.407122 3.875520 39 H 3.874239 3.407446 2.155030 1.085331 2.151521 40 H 3.395961 3.875016 3.398653 2.147647 1.084777 41 H 8.202723 8.986106 8.615165 7.357490 6.387409 42 H 11.868895 12.856306 12.692977 11.501978 10.394385 43 H 10.994172 12.148894 12.261119 11.227645 9.972117 44 H 7.022337 8.176213 8.500287 7.740152 6.513258 45 H 5.323087 6.427621 6.747876 6.051453 4.866192 46 H 6.429058 7.407191 7.270254 6.100396 4.873296 47 H 6.816239 7.962976 8.093459 7.106346 5.795725 48 H 7.825900 8.918803 8.901133 7.775290 6.498354 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391754 0.000000 31 C 1.396327 2.383403 2.729630 2.396938 1.386205 32 H 5.571788 5.487202 6.306068 7.116010 7.182075 33 H 2.989456 3.377206 3.751292 3.807354 3.456382 34 H 3.193783 3.607898 4.995355 5.875805 5.633259 35 H 2.757315 4.045238 5.007578 5.056809 4.096122 36 H 7.272426 8.299900 9.595437 10.015322 9.187569 37 H 8.271357 9.084141 10.456256 11.095561 10.447819 38 H 9.987290 10.564965 11.950658 12.777004 12.312121 39 H 8.110889 8.150608 9.438919 10.570550 10.547277 40 H 5.866862 6.110054 7.457012 8.459578 8.291492 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711087 3.937634 4.861624 4.910535 3.989969 45 H 3.451616 4.469065 5.685090 6.099249 5.399204 46 H 3.329325 3.690760 4.799103 5.505094 5.269593 47 H 4.014935 4.757336 5.694850 6.019819 5.451252 48 H 2.667952 3.212436 3.980559 4.301659 3.905916 31 32 33 34 35 31 C 0.000000 32 H 6.463082 0.000000 33 H 3.022564 4.157387 0.000000 34 H 4.431272 4.800260 4.800433 0.000000 35 H 2.815108 7.094832 4.787312 3.515932 0.000000 36 H 7.816926 8.576633 8.518404 5.223469 5.213517 37 H 9.067418 8.098923 9.156936 5.587217 6.807500 38 H 10.965969 8.791832 10.750285 6.966290 8.935999 39 H 9.402537 7.103970 9.315807 4.983395 8.066969 40 H 7.092738 6.250695 7.429517 2.741619 5.604495 41 H 3.370407 5.085983 3.914672 3.164256 4.529047 42 H 3.392303 7.889195 4.569531 6.930119 6.067452 43 H 2.136292 7.998544 4.032717 6.554405 4.565092 44 H 2.767148 5.160416 2.733425 3.624320 2.602107 45 H 4.082682 4.580765 3.813211 2.537302 3.037169 46 H 4.264739 7.234193 6.100439 2.667815 3.062573 47 H 4.444899 8.479137 6.765180 3.926519 2.525888 48 H 3.092654 7.761384 5.618160 3.760941 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330791 0.000000 38 H 4.731209 2.467751 0.000000 39 H 6.296326 4.959786 4.299591 0.000000 40 H 4.746847 4.296730 4.960272 2.483292 0.000000 41 H 8.201838 8.749933 10.023793 7.303732 5.426952 42 H 11.083766 12.180131 13.848168 11.548316 9.482522 43 H 9.694207 11.091175 13.061204 11.509863 9.209047 44 H 6.000120 7.019852 8.977163 8.267041 6.086124 45 H 4.752964 5.404434 7.238518 6.642604 4.578566 46 H 5.824980 6.874978 8.440363 6.319823 3.974600 47 H 5.436489 7.019767 8.906575 7.511031 5.109209 48 H 6.733828 8.116933 9.917208 8.031594 5.642582 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423692 5.905341 4.471900 0.000000 45 H 4.544721 7.154066 6.047151 1.775763 0.000000 46 H 3.528969 6.471838 6.104917 4.763978 4.384975 47 H 4.924657 6.946411 6.032940 4.946427 4.832055 48 H 3.565934 5.209320 4.607610 4.432739 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342913 0.0740239 0.0660828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0492440158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9948781934 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001045 -0.000008575 0.000005002 2 9 -0.000000663 -0.000000980 0.000000631 3 9 -0.000000610 0.000001494 0.000001880 4 8 -0.000002059 -0.000004725 0.000001932 5 7 -0.000002396 -0.000000109 0.000000565 6 7 -0.000000150 -0.000001385 0.000000874 7 7 -0.000002862 -0.000000031 0.000000869 8 7 0.000002085 -0.000001439 -0.000000624 9 7 -0.009858361 0.005779914 -0.008823736 10 6 -0.000000412 0.000000738 0.000001440 11 6 -0.000000447 0.000002442 0.000000215 12 6 0.000000649 0.000000264 0.000000188 13 6 0.000002605 0.000000079 -0.000000581 14 6 -0.000000168 -0.000001735 -0.000002295 15 6 -0.000002331 -0.000001387 -0.000000361 16 6 0.000007834 -0.000001413 -0.000000056 17 6 -0.000007263 0.000003878 0.000001467 18 6 0.000011272 -0.000004673 0.000000869 19 6 0.009591883 -0.005623800 0.008587593 20 6 -0.000025840 0.000014145 -0.000023428 21 6 0.000019680 -0.000018715 0.000041650 22 6 -0.000128749 0.000059440 0.000057336 23 6 0.000314381 -0.000184282 0.000283025 24 6 0.000024382 0.000002768 -0.000151469 25 6 0.000042219 -0.000017400 0.000014960 26 6 0.000000066 0.000000336 -0.000000551 27 6 0.000000975 0.000000238 0.000000681 28 6 0.000002725 0.000000304 -0.000000681 29 6 0.000000292 0.000000549 0.000000338 30 6 0.000000652 -0.000000106 -0.000000176 31 6 0.000000739 -0.000000357 -0.000000644 32 1 -0.000001258 0.000001171 0.000001251 33 1 -0.000000751 0.000000580 0.000000487 34 1 0.000003306 0.000004906 -0.000002289 35 1 0.000001682 0.000002441 0.000001044 36 1 -0.000001426 -0.000000428 0.000000069 37 1 0.000002517 -0.000003616 0.000003479 38 1 0.000001937 -0.000001296 -0.000005214 39 1 -0.000003597 0.000002124 0.000004367 40 1 0.000004468 -0.000002106 0.000001947 41 1 0.000000964 0.000000908 0.000000102 42 1 0.000000862 0.000000557 0.000000311 43 1 0.000000378 -0.000000231 -0.000000227 44 1 -0.000000562 -0.000000607 -0.000001263 45 1 -0.000001086 0.000001150 0.000000564 46 1 0.000001137 -0.000000148 -0.000000519 47 1 0.000001040 -0.000000931 -0.000001396 48 1 0.000001306 0.000000049 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858361 RMS 0.001679322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437780 RMS 0.000895792 Search for a local minimum. Step number 277 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313804 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28633 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86053 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85834 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91489 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92693 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11743 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09205 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10449 -0.00000 0.00000 -0.00000 -0.00000 -3.10449 D5 1.18999 -0.00000 0.00000 -0.00001 -0.00001 1.18999 D6 -0.92808 -0.00000 0.00000 -0.00001 -0.00001 -0.92809 D7 -3.03158 -0.00000 0.00000 -0.00001 -0.00001 -3.03159 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10630 0.00000 0.00000 0.00000 0.00000 0.10631 D14 -1.58749 0.00000 0.00000 0.00000 0.00000 -1.58749 D15 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 D16 0.50327 0.00000 0.00000 0.00000 0.00000 0.50328 D17 1.42479 0.00000 0.00000 0.00000 0.00000 1.42479 D18 -0.71537 0.00000 0.00000 0.00000 0.00000 -0.71536 D19 -2.76763 0.00000 0.00000 0.00000 0.00000 -2.76763 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96865 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17262 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 0.00000 0.00000 0.00000 0.00000 -3.11878 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04591 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06774 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15160 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09742 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08388 -0.00000 0.00000 -0.00000 -0.00000 3.08388 D61 -1.10006 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99888 0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.33730 0.00000 0.00000 0.00001 0.00001 2.33731 D64 -0.80204 0.00000 0.00000 0.00001 0.00001 -0.80203 D65 -1.81416 0.00000 0.00000 0.00001 0.00001 -1.81414 D66 1.32970 0.00000 0.00000 0.00001 0.00001 1.32971 D67 0.27473 0.00000 0.00000 0.00001 0.00001 0.27475 D68 -2.86460 0.00000 0.00000 0.00001 0.00001 -2.86459 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01430 D70 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09585 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84775 0.00000 0.00000 0.00002 0.00002 2.84777 D74 -0.29330 0.00000 0.00000 0.00002 0.00002 -0.29329 D75 -0.30857 0.00000 0.00000 0.00002 0.00002 -0.30855 D76 2.83356 0.00000 0.00000 0.00002 0.00002 2.83358 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13113 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033042 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998050 7.961028 6.676796 2 9 0 -2.063393 10.764472 2.813121 3 9 0 2.428150 9.543201 0.019433 4 8 0 1.047356 8.399028 4.456368 5 7 0 1.089308 11.115951 5.117639 6 7 0 2.052225 10.814217 6.012469 7 7 0 2.795905 12.355987 4.528882 8 7 0 -0.522290 7.365042 6.469310 9 7 0 3.799509 4.343792 11.942531 10 6 0 3.049283 11.585903 5.618212 11 6 0 1.553905 12.025538 4.237751 12 6 0 -0.155809 10.396227 5.119421 13 6 0 -0.093580 9.161733 4.176098 14 6 0 -1.385983 8.299013 4.350497 15 6 0 -1.354285 7.072972 3.431035 16 6 0 -1.511488 7.857977 5.780234 17 6 0 -2.202955 7.294715 8.044418 18 6 0 -0.884987 7.047000 7.757593 19 6 0 3.019558 4.801070 11.244362 20 6 0 0.116435 6.480662 8.667622 21 6 0 -0.086268 6.463721 10.054832 22 6 0 0.860511 5.911985 10.902943 23 6 0 2.040311 5.370709 10.372415 24 6 0 2.258153 5.393464 8.988255 25 6 0 1.302699 5.944300 8.147900 26 6 0 0.035809 9.647293 2.741446 27 6 0 1.180413 9.352280 2.001655 28 6 0 1.317430 9.841188 0.709890 29 6 0 0.344295 10.630056 0.111236 30 6 0 -0.802748 10.932020 0.839311 31 6 0 -0.936542 10.439970 2.128321 32 1 0 3.994734 11.597946 6.142432 33 1 0 0.957913 12.408532 3.421301 34 1 0 0.911088 8.008003 5.338912 35 1 0 -2.250491 8.921029 4.100905 36 1 0 -2.741328 7.098874 8.960895 37 1 0 -0.983008 6.905938 10.478556 38 1 0 0.702536 5.903879 11.976653 39 1 0 3.174618 4.976944 8.582640 40 1 0 1.463285 5.959475 7.075185 41 1 0 1.963164 8.752207 2.448961 42 1 0 0.488669 10.996792 -0.899290 43 1 0 -1.595870 11.543938 0.422366 44 1 0 -0.965830 11.065360 4.823706 45 1 0 -0.324165 10.071383 6.147946 46 1 0 -0.461094 6.479322 3.636687 47 1 0 -2.237740 6.447985 3.587070 48 1 0 -1.328719 7.382889 2.383036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864244 0.000000 3 F 8.733121 5.428642 0.000000 4 O 4.635456 4.239381 4.785615 0.000000 5 N 5.393608 3.920952 5.500704 2.796554 0.000000 6 N 5.838432 5.213119 6.137856 3.043739 1.348693 7 N 7.582817 5.393472 5.327489 4.326686 2.190160 8 N 2.554923 5.224830 7.419595 2.754062 4.300416 9 N 9.328406 12.607334 13.079554 8.947733 9.989318 10 C 7.129556 5.889206 5.992058 3.938752 2.076760 11 C 6.571870 4.087139 4.971972 3.668237 1.348110 12 C 4.053880 3.015544 5.780517 2.424057 1.438166 13 C 4.016358 2.882125 4.876730 1.400716 2.470767 14 C 2.850379 2.983437 5.903705 2.437694 3.827625 15 C 3.745073 3.809439 5.661084 2.928756 5.016120 16 C 1.739054 4.189997 7.179663 2.931390 4.221086 17 C 1.716548 6.278946 9.534317 4.965696 5.831541 18 C 2.543344 6.297304 8.779921 4.057095 5.236751 19 C 8.188992 11.510186 12.199860 7.931692 9.007792 20 C 3.981819 7.574818 9.461202 4.720318 5.919017 21 C 4.704416 8.651466 10.794199 6.031030 6.884846 22 C 6.078436 9.876289 11.579897 6.912209 7.784816 23 C 6.764054 10.152635 11.168901 6.719843 7.843780 24 C 6.289903 9.255040 9.883773 5.571125 7.006762 25 C 4.972703 7.938797 8.960508 4.440529 5.997832 26 C 5.247359 2.379050 3.625395 2.349968 2.985482 27 C 6.422778 3.629744 2.350001 2.636666 3.581646 28 C 7.600154 4.087297 1.341352 4.023539 4.594052 29 C 7.835914 3.621492 2.352049 4.934769 5.084801 30 C 6.908139 2.348026 3.611055 4.787696 4.681645 31 C 5.575266 1.357956 4.070965 3.677104 3.673832 32 H 7.900110 6.962751 6.645847 4.665075 3.118336 33 H 6.784408 3.493009 4.684487 4.141919 2.136725 34 H 4.132009 4.777581 5.740659 0.974861 3.120907 35 H 2.848800 2.256474 6.239807 3.357772 4.123795 36 H 2.454857 7.189668 10.613575 6.027876 6.751392 37 H 4.430235 8.649532 11.313019 6.528280 7.124474 38 H 6.783411 10.735271 12.617350 7.930911 8.623303 39 H 7.116096 9.706678 9.733264 5.767324 7.351337 40 H 4.905959 7.327390 7.972308 3.603140 5.528209 41 H 6.566140 4.516081 2.597015 2.234529 3.670525 42 H 8.875256 4.510985 2.592019 5.978594 6.048008 43 H 7.343109 2.557705 4.511988 5.757627 5.425766 44 H 4.147378 2.310332 6.075944 3.361128 2.076667 45 H 3.447164 3.824441 6.738908 2.745774 2.037292 46 H 4.227749 4.648455 5.551541 2.575377 5.108355 47 H 3.523319 4.388787 6.639196 3.918431 5.933110 48 H 4.642982 3.487093 4.936358 3.313151 5.221174 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328237 6.299620 0.000000 9 N 8.949024 10.961965 7.600134 0.000000 10 C 1.321009 1.357891 5.594299 9.644067 0.000000 11 C 2.205730 1.317770 5.568722 11.109256 2.082092 12 C 2.418194 3.591937 3.338351 9.941394 3.454959 13 C 3.272222 4.321671 2.944608 9.934091 4.223018 14 C 4.572710 5.829155 2.471364 10.008601 5.664127 15 C 5.680230 6.807319 3.163643 10.317731 6.673957 16 C 4.636091 6.352292 1.302430 8.861720 5.892735 17 C 5.884068 7.934990 2.304461 7.741628 7.203248 18 C 5.085724 7.222111 1.375635 6.838534 6.376291 19 C 8.029095 10.110611 6.474547 1.142307 8.814103 20 C 5.438457 7.669952 2.454113 5.371803 6.630535 21 C 6.311946 8.576820 3.722696 4.812147 7.466729 22 C 7.026294 9.268202 4.866273 3.489653 8.056827 23 C 6.974314 9.138485 5.077255 2.571886 7.889811 24 C 6.187266 8.285644 4.238285 3.493614 7.094320 25 C 5.370097 7.512436 2.857754 4.816109 6.424762 26 C 4.015872 4.260291 4.406486 11.267321 4.595107 27 C 4.357056 4.244873 5.177669 11.435280 4.643407 28 C 5.440960 4.805706 6.533514 12.749679 5.489533 29 C 6.146176 5.338991 7.199749 13.836009 6.209459 30 C 5.909848 5.347048 6.670748 13.706458 6.172811 31 C 4.915220 4.833734 5.335820 12.486483 5.420268 32 H 2.098682 2.148339 6.199019 9.289888 1.081124 33 H 3.233189 2.146558 6.076032 12.071705 3.142764 34 H 3.103338 4.807666 1.935400 8.085616 4.177470 35 H 5.074603 6.119495 3.319204 10.910760 6.123020 36 H 6.743525 8.828416 3.347083 7.698257 8.052213 37 H 6.665824 8.909648 4.061660 5.619633 7.860305 38 H 7.842485 10.073787 5.828037 3.467892 8.844343 39 H 6.476056 8.427731 4.882244 3.475663 7.244438 40 H 5.004471 7.012482 2.507033 5.635550 6.024522 41 H 4.118059 4.243438 4.925943 10.627048 4.387898 42 H 7.088755 6.052752 8.276951 14.836996 7.027206 43 H 6.714934 6.067173 7.428410 14.617332 6.969650 44 H 3.253441 3.987893 4.073953 10.888783 4.125935 45 H 2.493468 4.192329 2.732546 9.131659 3.735578 46 H 5.545487 6.777850 2.968502 9.576026 6.505872 47 H 6.584097 7.818509 3.477222 10.520918 7.646983 48 H 6.031382 6.808002 4.165127 11.265823 6.877397 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304449 1.554898 0.000000 14 C 4.747909 2.550074 1.563652 0.000000 15 C 5.799678 3.915484 2.550964 1.532838 0.000000 16 C 5.398560 2.952500 2.506691 1.501471 2.481871 17 C 7.140405 4.729248 4.785303 3.914219 4.696031 18 C 6.566835 4.325387 4.233855 3.664265 4.352013 19 C 10.170234 8.882771 8.869462 8.897740 9.237971 20 C 7.241251 5.291077 5.235078 4.919475 5.471352 21 C 8.213550 6.310921 6.468295 6.131640 6.771539 22 C 9.070894 7.388536 7.531375 7.326609 7.879252 23 C 9.064074 7.594256 7.570978 7.521832 7.912252 24 C 8.188263 6.769247 6.548843 6.575009 6.837626 25 C 7.234212 5.578403 5.298743 5.214783 5.530124 26 C 3.193679 2.500477 1.520110 2.535428 3.005832 27 C 3.505129 3.549053 2.527363 3.634944 3.696358 28 C 4.156093 4.682144 3.803578 4.789652 4.712294 29 C 4.520912 5.038521 4.344054 5.137991 5.153551 30 C 4.277732 4.361760 3.843303 4.427337 4.681183 31 C 3.628505 3.091624 2.556925 3.118294 3.634315 32 H 3.125426 4.440460 5.149360 6.560953 7.512594 33 H 1.080964 2.858910 3.495291 4.821349 5.815029 34 H 4.215015 2.624892 1.921611 2.517576 3.105832 35 H 4.912243 2.757041 2.171603 1.093879 2.160376 36 H 8.064064 5.684572 5.844676 4.953086 5.701220 37 H 8.461316 6.448774 6.752827 6.297313 7.059270 38 H 9.904046 8.242546 8.490940 8.261770 8.867066 39 H 8.437265 7.242531 6.900086 7.053104 7.172400 40 H 6.697489 5.111873 4.591622 4.584288 4.739030 41 H 3.752594 3.784734 2.716782 3.877887 3.845746 42 H 5.346236 6.082838 5.428261 6.192947 6.127362 43 H 4.970934 5.045131 4.692790 5.099392 5.394441 44 H 2.759410 1.091476 2.191806 2.837804 4.246127 45 H 3.315827 1.091664 2.183762 2.738535 4.175310 46 H 5.931442 4.199267 2.760681 2.162457 1.092018 47 H 6.775622 4.719232 3.508391 2.175917 1.093366 48 H 5.770934 4.236004 2.811570 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227136 1.371375 0.000000 19 C 7.728632 6.613059 5.696247 0.000000 20 C 3.589448 2.535870 1.466881 4.229508 0.000000 21 C 4.716714 3.035240 2.501095 3.718271 1.402044 22 C 5.971215 4.412248 3.772036 2.451975 2.423572 23 C 6.315846 5.208328 4.266687 1.429582 2.799931 24 C 5.529503 4.940350 3.758728 2.453709 2.423171 25 C 4.145799 3.758183 2.480778 3.720572 1.401791 26 C 3.850976 6.218376 5.724606 10.231725 6.719644 27 C 4.874109 7.224661 6.535366 10.465352 7.335759 28 C 6.135495 8.524842 7.894824 11.801488 8.721298 29 C 6.577681 8.974873 8.533240 12.848369 9.512157 30 C 5.862148 8.191711 7.934908 12.667424 9.052179 31 C 4.509292 6.818843 6.572944 11.425853 7.716692 32 H 6.666111 7.781176 6.865241 8.554425 6.899593 33 H 5.689470 7.583893 7.137628 11.105140 7.960629 34 H 2.467012 4.186383 3.162187 7.043039 3.747606 35 H 2.120460 4.265964 4.329890 9.786544 5.693209 36 H 3.493615 1.080800 2.212832 6.609230 2.938537 37 H 4.822851 2.750354 2.726379 4.586662 2.160813 38 H 6.864110 5.083185 4.650529 2.668526 3.409674 39 H 6.173607 5.880479 4.631008 2.672028 3.408941 40 H 3.759054 4.020397 2.676336 4.598469 2.149767 41 H 4.895941 7.126708 6.261092 9.699821 6.873287 42 H 7.646492 10.046896 9.614022 13.865809 10.585830 43 H 6.503859 8.747578 8.633270 13.560385 9.826139 44 H 3.391165 5.110893 4.976087 9.815776 6.080003 45 H 2.538526 3.851797 3.471653 8.057924 4.408647 46 H 2.756595 4.809058 4.181365 8.532771 5.063976 47 H 2.706564 4.537192 4.425157 9.433219 5.599573 48 H 3.435123 5.729162 5.403293 10.202764 6.511413 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789148 2.426581 1.401383 0.000000 25 C 2.415661 2.790491 2.412788 1.386545 0.000000 26 C 7.977196 9.013473 8.974346 7.877594 6.674347 27 C 8.648810 9.548345 9.309241 8.102242 7.028912 28 C 10.035218 10.933698 10.671089 9.444498 8.397020 29 C 10.789756 11.789301 11.654570 10.482662 9.352155 30 C 10.266688 11.368548 11.396984 10.317460 9.095368 31 C 8.908597 10.036236 10.125421 9.095712 7.839679 32 H 7.636866 8.050837 7.777597 7.043438 6.575156 33 H 8.968547 9.909066 9.950906 9.049463 8.015355 34 H 5.061564 5.945947 5.793670 4.687013 3.507512 35 H 6.794959 8.062282 8.387347 7.527135 6.153392 36 H 2.940997 4.260692 5.276648 5.282421 4.283474 37 H 1.085928 2.136963 3.392440 3.874751 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875717 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875219 3.398725 2.147561 1.084774 41 H 8.202842 8.986241 8.615197 7.357345 6.387367 42 H 11.868955 12.856370 12.692980 11.501821 10.394324 43 H 10.994176 12.148877 12.261079 11.227478 9.972037 44 H 7.022350 8.176180 8.500242 7.740021 6.513198 45 H 5.323118 6.427601 6.747831 6.051333 4.866140 46 H 6.429101 7.407226 7.270219 6.100219 4.873218 47 H 6.816233 7.962942 8.093402 7.106184 5.795651 48 H 7.825919 8.918806 8.901090 7.775112 6.498273 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571789 5.487208 6.306082 7.116027 7.182087 33 H 2.989468 3.377214 3.751301 3.807365 3.456398 34 H 3.193777 3.607894 4.995351 5.875799 5.633251 35 H 2.757310 4.045235 5.007568 5.056792 4.096101 36 H 7.272446 8.299934 9.595462 10.015327 9.187558 37 H 8.271389 9.084207 10.456316 11.095589 10.447816 38 H 9.987327 10.565056 11.950751 12.777057 12.312126 39 H 8.110723 8.150447 9.438761 10.570387 10.547109 40 H 5.866769 6.109980 7.456940 8.459495 8.291395 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711088 3.937635 4.861620 4.910528 3.989960 45 H 3.451618 4.469070 5.685092 6.099247 5.399198 46 H 3.329326 3.690767 4.799108 5.505093 5.269588 47 H 4.014932 4.757335 5.694843 6.019804 5.451234 48 H 2.667944 3.212428 3.980548 4.301644 3.905901 31 32 33 34 35 31 C 0.000000 32 H 6.463086 0.000000 33 H 3.022581 4.157389 0.000000 34 H 4.431263 4.800230 4.800425 0.000000 35 H 2.815090 7.094825 4.787317 3.515943 0.000000 36 H 7.816920 8.576707 8.518448 5.223544 5.213508 37 H 9.067411 8.099063 9.156995 5.587314 6.807461 38 H 10.965962 8.791991 10.750339 6.966378 8.935936 39 H 9.402368 7.103863 9.315670 4.983238 8.066818 40 H 7.092635 6.250650 7.429442 2.741538 5.604398 41 H 3.370408 5.085985 3.914677 3.164257 4.529051 42 H 3.392301 7.889216 4.569541 6.930113 6.067433 43 H 2.136292 7.998557 4.032734 6.554396 4.565067 44 H 2.767141 5.160414 2.733430 3.624319 2.602105 45 H 4.082676 4.580754 3.813212 2.537305 3.037173 46 H 4.264733 7.234188 6.100452 2.667831 3.062576 47 H 4.444885 8.479133 6.765191 3.926541 2.525893 48 H 3.092640 7.761373 5.618164 3.760945 2.483266 36 37 38 39 40 36 H 0.000000 37 H 2.330709 0.000000 38 H 4.731068 2.467686 0.000000 39 H 6.296355 4.959977 4.299968 0.000000 40 H 4.746884 4.296868 4.960465 2.483233 0.000000 41 H 8.201892 8.750030 10.023925 7.303578 5.426894 42 H 11.083767 12.180160 13.848227 11.548155 9.482442 43 H 9.694181 11.091149 13.061182 11.509693 9.208945 44 H 6.000145 7.019858 8.977136 8.266904 6.086035 45 H 4.753017 5.404470 7.238510 6.642479 4.578486 46 H 5.824990 6.874996 8.440391 6.319652 3.974512 47 H 5.436474 7.019733 8.906535 7.510879 5.109127 48 H 6.733822 8.116923 9.917204 8.031420 5.642487 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423697 5.905332 4.471888 0.000000 45 H 4.544732 7.154063 6.047141 1.775763 0.000000 46 H 3.528983 6.471837 6.104909 4.763981 4.384983 47 H 4.924664 6.946394 6.032917 4.946431 4.832066 48 H 3.565931 5.209306 4.607595 4.432736 4.734097 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344378 0.0740781 0.0661355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9356933970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8813466305 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002265 0.000007235 -0.000028101 2 9 0.000002196 0.000000909 -0.000004332 3 9 0.000007258 -0.000000173 -0.000003848 4 8 0.000002537 0.000005638 -0.000012254 5 7 0.000004679 0.000002371 0.000001565 6 7 -0.000001307 0.000003413 -0.000004013 7 7 0.000005658 0.000004058 0.000001176 8 7 -0.000005749 0.000011337 0.000003754 9 7 0.035488632 -0.020801208 0.031763203 10 6 -0.000003289 0.000001213 -0.000000888 11 6 -0.000004186 -0.000003155 0.000004420 12 6 -0.000005615 -0.000003603 0.000002037 13 6 -0.000002022 -0.000009288 0.000001774 14 6 0.000001404 -0.000005279 0.000000310 15 6 -0.000000446 0.000004252 -0.000003517 16 6 -0.000024045 0.000007041 -0.000000582 17 6 0.000028107 -0.000008465 -0.000005656 18 6 -0.000042088 0.000008284 -0.000007026 19 6 -0.034532113 0.020244340 -0.030908674 20 6 0.000093134 -0.000049075 0.000083836 21 6 -0.000078609 0.000053590 -0.000152617 22 6 0.000461181 -0.000213787 -0.000206589 23 6 -0.001132923 0.000663557 -0.001017832 24 6 -0.000087447 -0.000008803 0.000546407 25 6 -0.000145320 0.000076056 -0.000052350 26 6 0.000003287 0.000000818 0.000002665 27 6 -0.000000324 0.000002212 -0.000000901 28 6 -0.000005970 0.000002324 0.000004202 29 6 0.000002201 -0.000000049 -0.000000455 30 6 -0.000000403 0.000000364 0.000000147 31 6 -0.000001887 -0.000000146 0.000001175 32 1 -0.000001023 0.000001200 0.000001167 33 1 -0.000000908 -0.000000068 0.000000715 34 1 -0.000005777 -0.000005862 0.000014294 35 1 0.000002205 0.000000987 0.000000884 36 1 0.000003221 -0.000001822 -0.000003914 37 1 -0.000013592 0.000006916 -0.000014441 38 1 -0.000011176 0.000002345 0.000018192 39 1 0.000014687 -0.000004114 -0.000013656 40 1 -0.000014664 0.000006904 -0.000006583 41 1 -0.000000059 0.000000518 0.000001769 42 1 0.000000871 0.000000614 -0.000000004 43 1 0.000000195 -0.000000177 -0.000000378 44 1 0.000000157 -0.000000212 -0.000000843 45 1 -0.000002277 -0.000001851 -0.000001660 46 1 0.000000983 -0.000000284 0.000000693 47 1 0.000001316 0.000000512 0.000000525 48 1 0.000001576 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488632 RMS 0.006045048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971596 RMS 0.003224575 Search for a local minimum. Step number 278 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28633 -0.00002 0.00000 -0.00002 -0.00002 3.28631 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05212 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86053 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85834 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91490 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15492 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11204 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20942 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11744 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09205 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10449 0.00000 0.00000 0.00000 0.00000 -3.10449 D5 1.18999 0.00000 0.00000 0.00000 0.00000 1.18999 D6 -0.92809 0.00000 0.00000 0.00000 0.00000 -0.92809 D7 -3.03159 -0.00000 0.00000 -0.00000 -0.00000 -3.03159 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10631 -0.00000 0.00000 -0.00000 -0.00000 0.10631 D14 -1.58749 0.00000 0.00000 0.00000 0.00000 -1.58749 D15 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 D16 0.50328 0.00000 0.00000 0.00000 0.00000 0.50328 D17 1.42479 0.00000 0.00000 0.00000 0.00000 1.42479 D18 -0.71536 0.00000 0.00000 0.00000 0.00000 -0.71536 D19 -2.76763 -0.00000 0.00000 -0.00000 -0.00000 -2.76763 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11878 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04591 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15160 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08388 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.33731 0.00000 0.00000 0.00000 0.00000 2.33731 D64 -0.80203 0.00001 0.00000 0.00000 0.00000 -0.80202 D65 -1.81414 0.00000 0.00000 0.00000 0.00000 -1.81414 D66 1.32971 0.00000 0.00000 0.00000 0.00000 1.32971 D67 0.27475 0.00000 0.00000 0.00000 0.00000 0.27475 D68 -2.86459 0.00000 0.00000 0.00000 0.00000 -2.86459 D69 -0.01430 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84777 -0.00000 0.00000 -0.00000 -0.00000 2.84777 D74 -0.29329 -0.00000 0.00000 -0.00000 -0.00000 -0.29329 D75 -0.30855 -0.00000 0.00000 -0.00000 -0.00000 -0.30855 D76 2.83358 -0.00000 0.00000 -0.00000 -0.00000 2.83358 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02882 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13113 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998605 7.961482 6.676180 2 9 0 -2.063466 10.764866 2.812527 3 9 0 2.428248 9.543257 0.019258 4 8 0 1.046974 8.399199 4.456069 5 7 0 1.089061 11.116128 5.117330 6 7 0 2.051887 10.814338 6.012237 7 7 0 2.795789 12.356053 4.528703 8 7 0 -0.522871 7.365349 6.468878 9 7 0 3.817002 4.333003 11.959044 10 6 0 3.049028 11.585958 5.618056 11 6 0 1.553789 12.025679 4.237476 12 6 0 -0.156107 10.396485 5.119012 13 6 0 -0.093882 9.161984 4.175699 14 6 0 -1.386356 8.299354 4.349994 15 6 0 -1.354665 7.073308 3.430540 16 6 0 -1.511997 7.858339 5.779726 17 6 0 -2.203626 7.295124 8.043864 18 6 0 -0.885659 7.047330 7.757143 19 6 0 3.019051 4.800905 11.244652 20 6 0 0.115693 6.480929 8.667262 21 6 0 -0.087042 6.463985 10.054394 22 6 0 0.859756 5.912151 10.902545 23 6 0 2.039404 5.370875 10.372203 24 6 0 2.257282 5.393617 8.988252 25 6 0 1.301920 5.944508 8.147707 26 6 0 0.035664 9.647533 2.741057 27 6 0 1.180313 9.352435 2.001370 28 6 0 1.317484 9.841327 0.709614 29 6 0 0.344460 10.630262 0.110868 30 6 0 -0.802627 10.932311 0.838836 31 6 0 -0.936575 10.440277 2.127837 32 1 0 3.994436 11.597942 6.142353 33 1 0 0.957887 12.408707 3.420976 34 1 0 0.910597 8.008186 5.338611 35 1 0 -2.250802 8.921423 4.100330 36 1 0 -2.742070 7.099320 8.960305 37 1 0 -0.983777 6.906248 10.478091 38 1 0 0.701721 5.904055 11.976255 39 1 0 3.173766 4.977036 8.582716 40 1 0 1.462619 5.959646 7.075007 41 1 0 1.962979 8.752308 2.448750 42 1 0 0.488954 10.996982 -0.899648 43 1 0 -1.595667 11.544284 0.421816 44 1 0 -0.966056 11.065673 4.823225 45 1 0 -0.324573 10.071655 6.147522 46 1 0 -0.461529 6.479600 3.636266 47 1 0 -2.238174 6.448381 3.586510 48 1 0 -1.328995 7.383215 2.382540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864285 0.000000 3 F 8.733119 5.428644 0.000000 4 O 4.635429 4.239393 4.785611 0.000000 5 N 5.393591 3.920961 5.500699 2.796558 0.000000 6 N 5.838414 5.213129 6.137841 3.043748 1.348691 7 N 7.582804 5.393468 5.327476 4.326698 2.190163 8 N 2.554918 5.224850 7.419568 2.754027 4.300390 9 N 9.355587 12.633588 13.100911 8.972271 10.013066 10 C 7.129538 5.889208 5.992039 3.938764 2.076761 11 C 6.571854 4.087134 4.971968 3.668242 1.348109 12 C 4.053864 3.015559 5.780517 2.424057 1.438170 13 C 4.016345 2.882140 4.876732 1.400715 2.470770 14 C 2.850376 2.983461 5.903709 2.437687 3.827625 15 C 3.745073 3.809455 5.661089 2.928748 5.016119 16 C 1.739043 4.190023 7.179657 2.931371 4.221074 17 C 1.716562 6.278985 9.534289 4.965648 5.831506 18 C 2.543363 6.297344 8.779892 4.057058 5.236722 19 C 8.189771 11.510931 12.200345 7.932318 9.008383 20 C 3.981871 7.574878 9.461170 4.720297 5.918998 21 C 4.704468 8.651501 10.794098 6.030945 6.884784 22 C 6.078557 9.876359 11.579768 6.912128 7.784772 23 C 6.764123 10.152704 11.168861 6.719845 7.843773 24 C 6.289988 9.255202 9.883906 5.571271 7.006847 25 C 4.972735 7.938881 8.960541 4.440575 5.997845 26 C 5.247357 2.379052 3.625399 2.349968 2.985480 27 C 6.422769 3.629743 2.350005 2.636662 3.581640 28 C 7.600155 4.087296 1.341356 4.023535 4.594046 29 C 7.835930 3.621490 2.352051 4.934768 5.084797 30 C 6.908164 2.348022 3.611057 4.787698 4.681643 31 C 5.575286 1.357955 4.070969 3.677109 3.673832 32 H 7.900091 6.962754 6.645824 4.665087 3.118336 33 H 6.784393 3.492992 4.684491 4.141921 2.136723 34 H 4.131964 4.777597 5.740664 0.974869 3.120916 35 H 2.848806 2.256505 6.239819 3.357767 4.123798 36 H 2.454864 7.189708 10.613545 6.027826 6.751353 37 H 4.430302 8.649598 11.312954 6.528216 7.124430 38 H 6.783525 10.735347 12.617229 7.930836 8.623259 39 H 7.116176 9.706836 9.733396 5.767466 7.351418 40 H 4.906009 7.327492 7.972346 3.603195 5.528232 41 H 6.566116 4.516081 2.597019 2.234519 3.670517 42 H 8.875274 4.510982 2.592020 5.978592 6.048003 43 H 7.343145 2.557700 4.511990 5.757630 5.425766 44 H 4.147373 2.310346 6.075949 3.361128 2.076669 45 H 3.447138 3.824458 6.738906 2.745772 2.037297 46 H 4.227742 4.648468 5.551536 2.575368 5.108353 47 H 3.523321 4.388806 6.639205 3.918421 5.933107 48 H 4.642988 3.487105 4.936371 3.313152 5.221179 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328213 6.299596 0.000000 9 N 8.971503 10.982812 7.627027 0.000000 10 C 1.321009 1.357890 5.594274 9.664537 0.000000 11 C 2.205725 1.317773 5.568694 11.132027 2.082089 12 C 2.418199 3.591944 3.338329 9.966818 3.454964 13 C 3.272227 4.321677 2.944588 9.959645 4.223024 14 C 4.572713 5.829157 2.471364 10.035163 5.664130 15 C 5.680234 6.807321 3.163647 10.343635 6.673960 16 C 4.636083 6.352284 1.302436 8.888768 5.892727 17 C 5.884026 7.934955 2.304441 7.768575 7.203206 18 C 5.085689 7.222079 1.375638 6.865753 6.376253 19 C 8.029630 10.111086 6.475307 1.168766 8.814557 20 C 5.438423 7.669919 2.454151 5.398991 6.630493 21 C 6.311864 8.576738 3.722677 4.838423 7.466635 22 C 7.026217 9.268115 4.866297 3.514997 8.056725 23 C 6.974293 9.138453 5.077315 2.599057 7.889773 24 C 6.187332 8.285715 4.238423 3.518981 7.094376 25 C 5.370096 7.512439 2.857818 4.842403 6.424755 26 C 4.015869 4.260287 4.406470 11.292211 4.595103 27 C 4.357047 4.244867 5.177642 11.458713 4.643397 28 C 5.440947 4.805692 6.533490 12.772584 5.489516 29 C 6.146165 5.338973 7.199737 13.859772 6.209441 30 C 5.909842 5.347032 6.670746 13.731382 6.172798 31 C 4.915220 4.833725 5.335819 12.511911 5.420262 32 H 2.098682 2.148337 6.198994 9.308314 1.081124 33 H 3.233184 2.146560 6.076003 12.095046 3.142761 34 H 3.103353 4.807686 1.935349 8.110752 4.177490 35 H 5.074608 6.119499 3.319206 10.937606 6.123025 36 H 6.743478 8.828376 3.347062 7.724401 8.052165 37 H 6.665754 8.909585 4.061649 5.644669 7.860225 38 H 7.842407 10.073700 5.828054 3.489051 8.844240 39 H 6.476116 8.427798 4.882364 3.496873 7.244489 40 H 5.004473 7.012490 2.507102 5.660646 6.024515 41 H 4.118047 4.243437 4.925904 10.649570 4.387890 42 H 7.088742 6.052731 8.276939 14.860366 7.027185 43 H 6.714929 6.067156 7.428415 14.642650 6.969637 44 H 3.253444 3.987895 4.073940 10.914504 4.125937 45 H 2.493479 4.192339 2.732523 9.157432 3.735589 46 H 5.545489 6.777851 2.968502 9.601163 6.505874 47 H 6.584098 7.818509 3.477231 10.547004 7.646984 48 H 6.031390 6.808008 4.165131 11.291347 6.877405 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304450 1.554897 0.000000 14 C 4.747906 2.550071 1.563648 0.000000 15 C 5.799675 3.915480 2.550961 1.532837 0.000000 16 C 5.398547 2.952486 2.506680 1.501470 2.481874 17 C 7.140372 4.729222 4.785278 3.914215 4.696030 18 C 6.566805 4.325370 4.233842 3.664277 4.352026 19 C 10.170785 8.883446 8.870144 8.898486 9.238698 20 C 7.241228 5.291081 5.235085 4.919514 5.471391 21 C 8.213483 6.310890 6.468253 6.131637 6.771527 22 C 9.070835 7.388538 7.531354 7.326641 7.879263 23 C 9.064057 7.594278 7.571003 7.521889 7.912311 24 C 8.188347 6.769354 6.548987 6.575168 6.837813 25 C 7.234223 5.578435 5.298798 5.214858 5.530217 26 C 3.193674 2.500475 1.520111 2.535430 3.005834 27 C 3.505123 3.549049 2.527361 3.634942 3.696358 28 C 4.156085 4.682142 3.803578 4.789655 4.712298 29 C 4.520902 5.038524 4.344058 5.138000 5.153559 30 C 4.277721 4.361765 3.843310 4.427351 4.681194 31 C 3.628497 3.091629 2.556932 3.118307 3.634325 32 H 3.125424 4.440466 5.149366 6.560957 7.512598 33 H 1.080964 2.858906 3.495288 4.821341 5.815021 34 H 4.215026 2.624891 1.921611 2.517564 3.105823 35 H 4.912243 2.757040 2.171602 1.093879 2.160373 36 H 8.064027 5.684544 5.844650 4.953080 5.701216 37 H 8.461270 6.448762 6.752807 6.297331 7.059280 38 H 9.903990 8.242548 8.490923 8.261802 8.867081 39 H 8.437347 7.242634 6.900226 7.053258 7.172584 40 H 6.697510 5.111920 4.591693 4.584384 4.739141 41 H 3.752591 3.784725 2.716775 3.877878 3.845740 42 H 5.346225 6.082841 5.428265 6.192958 6.127371 43 H 4.970923 5.045139 4.692798 5.099409 5.394454 44 H 2.759408 1.091476 2.191805 2.837802 4.246124 45 H 3.315830 1.091663 2.183760 2.738529 4.175304 46 H 5.931438 4.199263 2.760676 2.162456 1.092018 47 H 6.775617 4.719225 3.508385 2.175914 1.093365 48 H 5.770936 4.236005 2.811573 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227154 1.371367 0.000000 19 C 7.729406 6.613813 5.697008 0.000000 20 C 3.589499 2.535898 1.466913 4.230237 0.000000 21 C 4.716726 3.035284 2.501088 3.718919 1.401971 22 C 5.971275 4.412366 3.772089 2.452439 2.423556 23 C 6.315914 5.208378 4.266736 1.430294 2.799948 24 C 5.529644 4.940374 3.758786 2.454168 2.423156 25 C 4.145867 3.758164 2.480778 3.721214 1.401720 26 C 3.850972 6.218361 5.724598 10.232376 6.719650 27 C 4.874099 7.224632 6.535341 10.465928 7.335741 28 C 6.135490 8.524822 7.894804 11.802043 8.721281 29 C 6.577685 8.974871 8.533236 12.848968 9.512160 30 C 5.862158 8.191725 7.934919 12.668084 9.052202 31 C 4.509302 6.818855 6.572957 11.426539 7.716721 32 H 6.666104 7.781128 6.865199 8.554796 6.899539 33 H 5.689454 7.583864 7.137603 11.105717 7.960614 34 H 2.466982 4.186315 3.162132 7.043689 3.747574 35 H 2.120460 4.265974 4.329910 9.787306 5.693257 36 H 3.493604 1.080798 2.212818 6.609952 2.938553 37 H 4.822875 2.750403 2.726369 4.587234 2.160748 38 H 6.864164 5.083288 4.650566 2.668745 3.409640 39 H 6.173738 5.880497 4.631050 2.672239 3.408908 40 H 3.759139 4.020390 2.676336 4.599033 2.149703 41 H 4.895921 7.126660 6.261048 9.700348 6.873247 42 H 7.646497 10.046897 9.614018 13.866390 10.585831 43 H 6.503876 8.747605 8.633293 13.561068 9.826175 44 H 3.391156 5.110884 4.976085 9.816472 6.080023 45 H 2.538508 3.851763 3.471634 8.058620 4.408655 46 H 2.756596 4.809044 4.181367 8.533463 5.064001 47 H 2.706567 4.537199 4.425179 9.433966 5.599624 48 H 3.435128 5.729165 5.403307 10.203473 6.511450 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788942 2.426205 1.401181 0.000000 25 C 2.415476 2.790284 2.412741 1.386619 0.000000 26 C 7.977151 9.013439 8.974362 7.877743 6.674404 27 C 8.648730 9.548258 9.309228 8.102385 7.028956 28 C 10.035140 10.933608 10.671071 9.444639 8.397064 29 C 10.789706 11.789249 11.654570 10.482809 9.352209 30 C 10.266669 11.368542 11.397008 10.317614 9.095432 31 C 8.908586 10.036245 10.125456 9.095867 7.839747 32 H 7.636756 8.050706 7.777541 7.043472 6.575135 33 H 8.968491 9.909024 9.950896 9.049557 8.015374 34 H 5.061467 5.945865 5.793675 4.687155 3.507553 35 H 6.794978 8.062345 8.387410 7.527285 6.153464 36 H 2.941064 4.260847 5.276691 5.282398 4.283429 37 H 1.085933 2.137055 3.392374 3.874550 3.402946 38 H 2.151562 1.085309 2.155611 3.407122 3.875520 39 H 3.874238 3.407446 2.155030 1.085331 2.151521 40 H 3.395961 3.875016 3.398653 2.147647 1.084776 41 H 8.202733 8.986113 8.615163 7.357479 6.387398 42 H 11.868903 12.856312 12.692975 11.501967 10.394375 43 H 10.994178 12.148897 12.261115 11.227634 9.972106 44 H 7.022345 8.176216 8.500275 7.740128 6.513235 45 H 5.323096 6.427624 6.747863 6.051427 4.866165 46 H 6.429063 7.407199 7.270267 6.100414 4.873313 47 H 6.816240 7.962981 8.093474 7.106368 5.795746 48 H 7.825904 8.918808 8.901143 7.775302 6.498365 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789183 2.387847 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396938 1.386205 32 H 5.571785 5.487197 6.306063 7.116006 7.182073 33 H 2.989459 3.377211 3.751297 3.807358 3.456385 34 H 3.193783 3.607898 4.995355 5.875805 5.633259 35 H 2.757316 4.045239 5.007579 5.056810 4.096123 36 H 7.272430 8.299903 9.595441 10.015326 9.187574 37 H 8.271372 9.084158 10.456272 11.095576 10.447834 38 H 9.987300 10.564976 11.950669 12.777014 12.312129 39 H 8.110870 8.150589 9.438901 10.570532 10.547259 40 H 5.866841 6.110033 7.456992 8.459560 8.291474 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711087 3.937633 4.861622 4.910534 3.989968 45 H 3.451616 4.469064 5.685089 6.099249 5.399204 46 H 3.329324 3.690761 4.799103 5.505093 5.269592 47 H 4.014935 4.757337 5.694850 6.019818 5.451250 48 H 2.667951 3.212436 3.980559 4.301657 3.905914 31 32 33 34 35 31 C 0.000000 32 H 6.463080 0.000000 33 H 3.022567 4.157387 0.000000 34 H 4.431272 4.800251 4.800431 0.000000 35 H 2.815109 7.094830 4.787312 3.515933 0.000000 36 H 7.816931 8.576653 8.518418 5.223474 5.213516 37 H 9.067432 8.098964 9.156964 5.587233 6.807504 38 H 10.965977 8.791857 10.750299 6.966299 8.936000 39 H 9.402519 7.103891 9.315762 4.983376 8.066965 40 H 7.092719 6.250625 7.429474 2.741590 5.604491 41 H 3.370407 5.085976 3.914676 3.164256 4.529048 42 H 3.392303 7.889191 4.569535 6.930119 6.067453 43 H 2.136292 7.998542 4.032719 6.554404 4.565093 44 H 2.767147 5.160416 2.733423 3.624317 2.602106 45 H 4.082682 4.580766 3.813210 2.537299 3.037167 46 H 4.264738 7.234191 6.100443 2.667824 3.062573 47 H 4.444898 8.479135 6.765182 3.926525 2.525887 48 H 3.092651 7.761381 5.618162 3.760946 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330782 0.000000 38 H 4.731206 2.467750 0.000000 39 H 6.296331 4.959785 4.299591 0.000000 40 H 4.746853 4.296730 4.960272 2.483292 0.000000 41 H 8.201841 8.749950 10.023805 7.303713 5.426930 42 H 11.083769 12.180147 13.848179 11.548298 9.482504 43 H 9.694212 11.091188 13.061212 11.509845 9.209030 44 H 6.000134 7.019875 8.977172 8.267007 6.086090 45 H 4.752980 5.404459 7.238529 6.642567 4.578526 46 H 5.824973 6.874979 8.440369 6.319845 3.974624 47 H 5.436478 7.019760 8.906576 7.511060 5.109240 48 H 6.733823 8.116934 9.917213 8.031609 5.642597 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423691 5.905340 4.471899 0.000000 45 H 4.544720 7.154065 6.047150 1.775763 0.000000 46 H 3.528971 6.471837 6.104915 4.763978 4.384977 47 H 4.924658 6.946410 6.032937 4.946426 4.832056 48 H 3.565935 5.209319 4.607607 4.432738 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342911 0.0740240 0.0660828 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0493955013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9950296825 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001032 -0.000008532 0.000005016 2 9 -0.000000663 -0.000000980 0.000000631 3 9 -0.000000610 0.000001494 0.000001880 4 8 -0.000002040 -0.000004686 0.000001948 5 7 -0.000002387 -0.000000124 0.000000556 6 7 -0.000000157 -0.000001374 0.000000884 7 7 -0.000002862 -0.000000030 0.000000870 8 7 0.000002085 -0.000001448 -0.000000628 9 7 -0.009858384 0.005779843 -0.008823746 10 6 -0.000000413 0.000000739 0.000001440 11 6 -0.000000445 0.000002439 0.000000213 12 6 0.000000651 0.000000275 0.000000184 13 6 0.000002592 0.000000100 -0.000000578 14 6 -0.000000165 -0.000001714 -0.000002276 15 6 -0.000002302 -0.000001387 -0.000000358 16 6 0.000007823 -0.000001428 -0.000000061 17 6 -0.000007273 0.000003844 0.000001456 18 6 0.000011275 -0.000004655 0.000000874 19 6 0.009591905 -0.005623731 0.008587602 20 6 -0.000025843 0.000014135 -0.000023430 21 6 0.000019697 -0.000018680 0.000041655 22 6 -0.000128752 0.000059432 0.000057335 23 6 0.000314382 -0.000184279 0.000283026 24 6 0.000024384 0.000002771 -0.000151468 25 6 0.000042200 -0.000017440 0.000014956 26 6 0.000000051 0.000000317 -0.000000559 27 6 0.000000980 0.000000247 0.000000684 28 6 0.000002724 0.000000303 -0.000000681 29 6 0.000000293 0.000000550 0.000000338 30 6 0.000000652 -0.000000106 -0.000000176 31 6 0.000000739 -0.000000357 -0.000000644 32 1 -0.000001258 0.000001171 0.000001251 33 1 -0.000000750 0.000000577 0.000000484 34 1 0.000003292 0.000004875 -0.000002304 35 1 0.000001667 0.000002413 0.000001028 36 1 -0.000001426 -0.000000435 0.000000067 37 1 0.000002520 -0.000003609 0.000003478 38 1 0.000001938 -0.000001295 -0.000005214 39 1 -0.000003597 0.000002123 0.000004367 40 1 0.000004470 -0.000002100 0.000001947 41 1 0.000000963 0.000000906 0.000000101 42 1 0.000000862 0.000000557 0.000000311 43 1 0.000000377 -0.000000231 -0.000000227 44 1 -0.000000560 -0.000000602 -0.000001256 45 1 -0.000001086 0.000001142 0.000000562 46 1 0.000001139 -0.000000145 -0.000000523 47 1 0.000001043 -0.000000934 -0.000001391 48 1 0.000001299 0.000000049 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858384 RMS 0.001679322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437772 RMS 0.000895791 Search for a local minimum. Step number 279 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313804 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28631 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05212 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86052 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85835 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91490 0.00000 0.00000 0.00001 0.00001 1.91490 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89467 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15492 0.00000 0.00000 0.00001 0.00001 2.15493 A42 1.92693 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20942 -0.00000 0.00000 -0.00001 -0.00001 2.20941 A48 2.11744 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09205 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10449 -0.00000 0.00000 -0.00000 -0.00000 -3.10449 D5 1.18999 -0.00000 0.00000 -0.00001 -0.00001 1.18998 D6 -0.92809 -0.00000 0.00000 -0.00001 -0.00001 -0.92810 D7 -3.03159 -0.00000 0.00000 -0.00001 -0.00001 -3.03159 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10631 0.00000 0.00000 0.00000 0.00000 0.10631 D14 -1.58749 0.00000 0.00000 0.00000 0.00000 -1.58749 D15 2.55554 0.00000 0.00000 0.00000 0.00000 2.55554 D16 0.50328 0.00000 0.00000 0.00000 0.00000 0.50328 D17 1.42479 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71536 0.00000 0.00000 0.00000 0.00000 -0.71536 D19 -2.76763 0.00000 0.00000 0.00000 0.00000 -2.76762 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 0.00000 0.00000 0.00000 0.00000 -3.11879 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04903 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06775 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03670 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09742 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08388 -0.00000 0.00000 -0.00000 -0.00000 3.08388 D61 -1.10006 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99889 0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.33731 0.00000 0.00000 0.00001 0.00001 2.33733 D64 -0.80202 0.00000 0.00000 0.00001 0.00001 -0.80201 D65 -1.81414 0.00000 0.00000 0.00001 0.00001 -1.81412 D66 1.32971 0.00000 0.00000 0.00001 0.00001 1.32972 D67 0.27475 0.00000 0.00000 0.00001 0.00001 0.27476 D68 -2.86459 0.00000 0.00000 0.00001 0.00001 -2.86458 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01429 D70 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84777 0.00000 0.00000 0.00002 0.00002 2.84778 D74 -0.29329 0.00000 0.00000 0.00002 0.00002 -0.29327 D75 -0.30855 0.00000 0.00000 0.00002 0.00002 -0.30854 D76 2.83358 0.00000 0.00000 0.00002 0.00002 2.83359 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03697 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10409 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11085 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00307 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033042 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998058 7.961010 6.676791 2 9 0 -2.063390 10.764480 2.813126 3 9 0 2.428143 9.543195 0.019429 4 8 0 1.047352 8.399019 4.456363 5 7 0 1.089318 11.115942 5.117639 6 7 0 2.052237 10.814199 6.012463 7 7 0 2.795919 12.355972 4.528880 8 7 0 -0.522292 7.365048 6.469312 9 7 0 3.799517 4.343819 11.942537 10 6 0 3.049298 11.585882 5.618205 11 6 0 1.553916 12.025530 4.237753 12 6 0 -0.155802 10.396223 5.119423 13 6 0 -0.093580 9.161731 4.176097 14 6 0 -1.385988 8.299017 4.350498 15 6 0 -1.354298 7.072978 3.431033 16 6 0 -1.511492 7.857976 5.780234 17 6 0 -2.202962 7.294698 8.044413 18 6 0 -0.884991 7.046996 7.757592 19 6 0 3.019564 4.801091 11.244366 20 6 0 0.116433 6.480664 8.667623 21 6 0 -0.086283 6.463699 10.054831 22 6 0 0.860499 5.911969 10.902943 23 6 0 2.040314 5.370724 10.372419 24 6 0 2.258168 5.393502 8.988260 25 6 0 1.302712 5.944331 8.147904 26 6 0 0.035808 9.647293 2.741447 27 6 0 1.180409 9.352276 2.001653 28 6 0 1.317426 9.841186 0.709888 29 6 0 0.344293 10.630059 0.111238 30 6 0 -0.802747 10.932026 0.839314 31 6 0 -0.936541 10.439974 2.128324 32 1 0 3.994751 11.597918 6.142422 33 1 0 0.957923 12.408531 3.421306 34 1 0 0.911086 8.008000 5.338911 35 1 0 -2.250493 8.921037 4.100911 36 1 0 -2.741337 7.098850 8.960887 37 1 0 -0.983035 6.905892 10.478553 38 1 0 0.702513 5.903845 11.976651 39 1 0 3.174646 4.977006 8.582649 40 1 0 1.463308 5.959524 7.075191 41 1 0 1.963158 8.752199 2.448956 42 1 0 0.488667 10.996796 -0.899289 43 1 0 -1.595867 11.543948 0.422372 44 1 0 -0.965820 11.065361 4.823709 45 1 0 -0.324158 10.071379 6.147947 46 1 0 -0.461110 6.479322 3.636681 47 1 0 -2.237756 6.447995 3.587068 48 1 0 -1.328733 7.382897 2.383035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864253 0.000000 3 F 8.733123 5.428642 0.000000 4 O 4.635461 4.239381 4.785615 0.000000 5 N 5.393625 3.920953 5.500703 2.796554 0.000000 6 N 5.838450 5.213119 6.137851 3.043737 1.348693 7 N 7.582835 5.393473 5.327488 4.326687 2.190160 8 N 2.554923 5.224827 7.419595 2.754060 4.300409 9 N 9.328406 12.607327 13.079552 8.947729 9.989297 10 C 7.129573 5.889206 5.992053 3.938751 2.076760 11 C 6.571887 4.087140 4.971973 3.668239 1.348110 12 C 4.053897 3.015544 5.780516 2.424057 1.438166 13 C 4.016365 2.882125 4.876730 1.400716 2.470767 14 C 2.850379 2.983436 5.903705 2.437694 3.827625 15 C 3.745063 3.809437 5.661085 2.928756 5.016120 16 C 1.739054 4.189998 7.179664 2.931390 4.221088 17 C 1.716548 6.278951 9.534319 4.965699 5.831554 18 C 2.543344 6.297305 8.779923 4.057096 5.236752 19 C 8.188993 11.510179 12.199859 7.931689 9.007773 20 C 3.981819 7.574816 9.461203 4.720318 5.919011 21 C 4.704416 8.651471 10.794208 6.031039 6.884858 22 C 6.078436 9.876291 11.579905 6.912215 7.784821 23 C 6.764055 10.152630 11.168900 6.719841 7.843764 24 C 6.289904 9.255028 9.883764 5.571113 7.006728 25 C 4.972704 7.938786 8.960498 4.440515 5.997800 26 C 5.247364 2.379050 3.625395 2.349968 2.985482 27 C 6.422782 3.629744 2.350001 2.636666 3.581645 28 C 7.600158 4.087297 1.341352 4.023539 4.594051 29 C 7.835919 3.621492 2.352049 4.934769 5.084801 30 C 6.908144 2.348026 3.611055 4.787696 4.681644 31 C 5.575273 1.357956 4.070965 3.677104 3.673832 32 H 7.900128 6.962751 6.645840 4.665073 3.118336 33 H 6.784424 3.493010 4.684492 4.141923 2.136725 34 H 4.132014 4.777581 5.740660 0.974861 3.120902 35 H 2.848801 2.256474 6.239808 3.357772 4.123794 36 H 2.454856 7.189674 10.613578 6.027880 6.751407 37 H 4.430235 8.649545 11.313036 6.528297 7.124504 38 H 6.783411 10.735277 12.617362 7.930922 8.623318 39 H 7.116097 9.706661 9.733247 5.767303 7.351287 40 H 4.905961 7.327374 7.972289 3.603112 5.528158 41 H 6.566143 4.516081 2.597015 2.234529 3.670524 42 H 8.875259 4.510985 2.592019 5.978593 6.048007 43 H 7.343115 2.557705 4.511988 5.757627 5.425766 44 H 4.147397 2.310332 6.075943 3.361128 2.076667 45 H 3.447184 3.824441 6.738907 2.745775 2.037292 46 H 4.227739 4.648453 5.551542 2.575379 5.108356 47 H 3.523302 4.388784 6.639197 3.918432 5.933110 48 H 4.642973 3.487090 4.936359 3.313152 5.221173 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328228 6.299614 0.000000 9 N 8.948999 10.961939 7.600134 0.000000 10 C 1.321009 1.357891 5.594291 9.644039 0.000000 11 C 2.205730 1.317770 5.568716 11.109235 2.082092 12 C 2.418194 3.591937 3.338345 9.941380 3.454959 13 C 3.272220 4.321671 2.944605 9.934086 4.223017 14 C 4.572708 5.829155 2.471365 10.008602 5.664126 15 C 5.680229 6.807320 3.163650 10.317743 6.673956 16 C 4.636092 6.352294 1.302430 8.861720 5.892736 17 C 5.884082 7.935003 2.304461 7.741629 7.203262 18 C 5.085725 7.222112 1.375635 6.838534 6.376292 19 C 8.029072 10.110588 6.474547 1.142307 8.814077 20 C 5.438450 7.669946 2.454113 5.371804 6.630528 21 C 6.311961 8.576835 3.722698 4.812147 7.466745 22 C 7.026300 9.268209 4.866275 3.489653 8.056835 23 C 6.974294 9.138467 5.077255 2.571886 7.889790 24 C 6.187223 8.285604 4.238284 3.493614 7.094274 25 C 5.370057 7.512399 2.857752 4.816110 6.424721 26 C 4.015869 4.260291 4.406484 11.267316 4.595105 27 C 4.357052 4.244872 5.177669 11.435276 4.643403 28 C 5.440956 4.805704 6.533513 12.749675 5.489529 29 C 6.146173 5.338990 7.199749 13.836005 6.209456 30 C 5.909846 5.347048 6.670747 13.706453 6.172809 31 C 4.915219 4.833733 5.335818 12.486477 5.420267 32 H 2.098682 2.148339 6.199010 9.289855 1.081124 33 H 3.233189 2.146558 6.076027 12.071686 3.142764 34 H 3.103329 4.807661 1.935399 8.085612 4.177463 35 H 5.074601 6.119494 3.319203 10.910758 6.123019 36 H 6.743543 8.828433 3.347083 7.698260 8.052232 37 H 6.665860 8.909684 4.061664 5.619633 7.860343 38 H 7.842504 10.073806 5.828039 3.467892 8.844364 39 H 6.475993 8.427670 4.882242 3.475664 7.244369 40 H 5.004408 7.012425 2.507029 5.635550 6.024457 41 H 4.118053 4.243437 4.925943 10.627046 4.387893 42 H 7.088752 6.052751 8.276951 14.836991 7.027203 43 H 6.714932 6.067172 7.428409 14.617326 6.969649 44 H 3.253442 3.987892 4.073947 10.888768 4.125935 45 H 2.493469 4.192329 2.732538 9.131643 3.735579 46 H 5.545486 6.777851 2.968511 9.576041 6.505871 47 H 6.584096 7.818509 3.477231 10.520935 7.646983 48 H 6.031380 6.808001 4.165133 11.265834 6.877395 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304450 1.554898 0.000000 14 C 4.747910 2.550074 1.563652 0.000000 15 C 5.799679 3.915484 2.550964 1.532838 0.000000 16 C 5.398563 2.952501 2.506692 1.501471 2.481870 17 C 7.140418 4.729259 4.785307 3.914219 4.696026 18 C 6.566836 4.325387 4.233856 3.664266 4.352015 19 C 10.170215 8.882758 8.869457 8.897741 9.237982 20 C 7.241246 5.291072 5.235076 4.919476 5.471358 21 C 8.213563 6.310930 6.468303 6.131643 6.771542 22 C 9.070899 7.388539 7.531379 7.326612 7.879258 23 C 9.064058 7.594244 7.570973 7.521834 7.912263 24 C 8.188228 6.769223 6.548830 6.575008 6.837640 25 C 7.234180 5.578379 5.298730 5.214781 5.530137 26 C 3.193680 2.500476 1.520110 2.535428 3.005832 27 C 3.505130 3.549053 2.527363 3.634944 3.696359 28 C 4.156094 4.682143 3.803578 4.789652 4.712294 29 C 4.520913 5.038521 4.344054 5.137991 5.153550 30 C 4.277732 4.361760 3.843303 4.427337 4.681182 31 C 3.628506 3.091624 2.556925 3.118293 3.634314 32 H 3.125426 4.440460 5.149359 6.560952 7.512592 33 H 1.080964 2.858910 3.495294 4.821350 5.815031 34 H 4.215012 2.624888 1.921610 2.517578 3.105838 35 H 4.912242 2.757040 2.171602 1.093879 2.160376 36 H 8.064079 5.684585 5.844682 4.953086 5.701213 37 H 8.461347 6.448798 6.752842 6.297319 7.059270 38 H 9.904062 8.242557 8.490949 8.261773 8.867070 39 H 8.437214 7.242495 6.900067 7.053101 7.172418 40 H 6.697440 5.111835 4.591599 4.584285 4.739048 41 H 3.752595 3.784733 2.716782 3.877888 3.845747 42 H 5.346236 6.082838 5.428261 6.192947 6.127361 43 H 4.970934 5.045131 4.692790 5.099392 5.394439 44 H 2.759409 1.091476 2.191806 2.837804 4.246126 45 H 3.315827 1.091664 2.183762 2.738535 4.175311 46 H 5.931445 4.199268 2.760681 2.162457 1.092018 47 H 6.775623 4.719232 3.508391 2.175917 1.093366 48 H 5.770934 4.236003 2.811569 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227136 1.371375 0.000000 19 C 7.728632 6.613060 5.696248 0.000000 20 C 3.589449 2.535870 1.466881 4.229508 0.000000 21 C 4.716716 3.035239 2.501095 3.718271 1.402044 22 C 5.971217 4.412248 3.772036 2.451975 2.423573 23 C 6.315846 5.208329 4.266687 1.429582 2.799931 24 C 5.529503 4.940352 3.758728 2.453709 2.423171 25 C 4.145798 3.758185 2.480778 3.720572 1.401791 26 C 3.850977 6.218379 5.724607 10.231721 6.719643 27 C 4.874109 7.224664 6.535368 10.465349 7.335759 28 C 6.135496 8.524845 7.894826 11.801486 8.721298 29 C 6.577682 8.974876 8.533242 12.848365 9.512157 30 C 5.862149 8.191715 7.934909 12.667420 9.052178 31 C 4.509293 6.818848 6.572945 11.425847 7.716691 32 H 6.666112 7.781190 6.865242 8.554396 6.899585 33 H 5.689472 7.583903 7.137630 11.105123 7.960625 34 H 2.467014 4.186388 3.162190 7.043035 3.747606 35 H 2.120460 4.265964 4.329889 9.786542 5.693208 36 H 3.493615 1.080800 2.212832 6.609233 2.938538 37 H 4.822854 2.750351 2.726380 4.586661 2.160814 38 H 6.864111 5.083184 4.650529 2.668526 3.409674 39 H 6.173606 5.880482 4.631008 2.672029 3.408941 40 H 3.759052 4.020401 2.676337 4.598469 2.149767 41 H 4.895941 7.126710 6.261093 9.699819 6.873288 42 H 7.646493 10.046899 9.614023 13.865805 10.585830 43 H 6.503860 8.747582 8.633271 13.560379 9.826137 44 H 3.391167 5.110905 4.976088 9.815763 6.079999 45 H 2.538528 3.851811 3.471654 8.057909 4.408641 46 H 2.756594 4.809053 4.181368 8.532786 5.063984 47 H 2.706563 4.537184 4.425160 9.433235 5.599581 48 H 3.435122 5.729158 5.403296 10.202774 6.511419 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789148 2.426581 1.401383 0.000000 25 C 2.415661 2.790491 2.412788 1.386545 0.000000 26 C 7.977203 9.013478 8.974343 7.877582 6.674336 27 C 8.648819 9.548352 9.309239 8.102231 7.028901 28 C 10.035227 10.933705 10.671087 9.444487 8.397010 29 C 10.789764 11.789306 11.654567 10.482651 9.352145 30 C 10.266694 11.368552 11.396980 10.317449 9.095358 31 C 8.908603 10.036240 10.125417 9.095701 7.839668 32 H 7.636883 8.050846 7.777574 7.043386 6.575111 33 H 8.968558 9.909071 9.950893 9.049433 8.015328 34 H 5.061572 5.945953 5.793668 4.687001 3.507498 35 H 6.794960 8.062283 8.387345 7.527132 6.153389 36 H 2.940994 4.260691 5.276650 5.282425 4.283478 37 H 1.085928 2.136963 3.392440 3.874751 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875716 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875219 3.398725 2.147560 1.084774 41 H 8.202852 8.986248 8.615195 7.357335 6.387356 42 H 11.868962 12.856375 12.692978 11.501811 10.394314 43 H 10.994182 12.148880 12.261074 11.227467 9.972027 44 H 7.022358 8.176183 8.500230 7.739998 6.513175 45 H 5.323127 6.427604 6.747818 6.051307 4.866113 46 H 6.429105 7.407233 7.270233 6.100236 4.873235 47 H 6.816234 7.962947 8.093416 7.106206 5.795672 48 H 7.825923 8.918812 8.901100 7.775124 6.498284 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571786 5.487203 6.306077 7.116023 7.182085 33 H 2.989472 3.377219 3.751305 3.807369 3.456401 34 H 3.193777 3.607895 4.995351 5.875799 5.633251 35 H 2.757310 4.045236 5.007569 5.056793 4.096102 36 H 7.272450 8.299938 9.595465 10.015330 9.187563 37 H 8.271404 9.084223 10.456332 11.095604 10.447831 38 H 9.987337 10.565067 11.950762 12.777067 12.312135 39 H 8.110704 8.150428 9.438743 10.570370 10.547092 40 H 5.866749 6.109959 7.456921 8.459477 8.291378 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711087 3.937634 4.861619 4.910527 3.989959 45 H 3.451618 4.469070 5.685092 6.099247 5.399198 46 H 3.329326 3.690767 4.799108 5.505092 5.269586 47 H 4.014932 4.757336 5.694843 6.019803 5.451232 48 H 2.667943 3.212429 3.980548 4.301643 3.905899 31 32 33 34 35 31 C 0.000000 32 H 6.463084 0.000000 33 H 3.022584 4.157389 0.000000 34 H 4.431263 4.800222 4.800424 0.000000 35 H 2.815090 7.094824 4.787317 3.515944 0.000000 36 H 7.816925 8.576727 8.518462 5.223549 5.213508 37 H 9.067426 8.099104 9.157023 5.587330 6.807465 38 H 10.965970 8.792015 10.750353 6.966388 8.935937 39 H 9.402350 7.103785 9.315626 4.983218 8.066814 40 H 7.092616 6.250580 7.429400 2.741510 5.604393 41 H 3.370408 5.085979 3.914681 3.164257 4.529052 42 H 3.392301 7.889211 4.569545 6.930113 6.067434 43 H 2.136292 7.998556 4.032735 6.554395 4.565068 44 H 2.767140 5.160415 2.733427 3.624316 2.602104 45 H 4.082676 4.580756 3.813211 2.537302 3.037171 46 H 4.264732 7.234187 6.100455 2.667839 3.062576 47 H 4.444884 8.479132 6.765192 3.926548 2.525893 48 H 3.092638 7.761370 5.618167 3.760950 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330701 0.000000 38 H 4.731065 2.467685 0.000000 39 H 6.296360 4.959977 4.299968 0.000000 40 H 4.746889 4.296869 4.960465 2.483233 0.000000 41 H 8.201895 8.750047 10.023937 7.303559 5.426872 42 H 11.083771 12.180175 13.848238 11.548138 9.482424 43 H 9.694186 11.091163 13.061189 11.509676 9.208928 44 H 6.000159 7.019881 8.977146 8.266871 6.086001 45 H 4.753032 5.404495 7.238520 6.642442 4.578446 46 H 5.824983 6.874997 8.440397 6.319674 3.974535 47 H 5.436463 7.019726 8.906536 7.510907 5.109157 48 H 6.733816 8.116924 9.917208 8.031435 5.642501 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423696 5.905331 4.471887 0.000000 45 H 4.544732 7.154062 6.047141 1.775763 0.000000 46 H 3.528985 6.471836 6.104907 4.763981 4.384984 47 H 4.924666 6.946393 6.032915 4.946430 4.832067 48 H 3.565933 5.209304 4.607592 4.432735 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344377 0.0740782 0.0661355 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9358435130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8814967501 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002253 0.000007277 -0.000028087 2 9 0.000002197 0.000000909 -0.000004332 3 9 0.000007258 -0.000000173 -0.000003848 4 8 0.000002556 0.000005675 -0.000012238 5 7 0.000004687 0.000002356 0.000001556 6 7 -0.000001314 0.000003424 -0.000004002 7 7 0.000005657 0.000004059 0.000001177 8 7 -0.000005749 0.000011328 0.000003751 9 7 0.035488737 -0.020800967 0.031763256 10 6 -0.000003290 0.000001214 -0.000000888 11 6 -0.000004184 -0.000003158 0.000004418 12 6 -0.000005612 -0.000003592 0.000002033 13 6 -0.000002035 -0.000009268 0.000001777 14 6 0.000001407 -0.000005258 0.000000329 15 6 -0.000000416 0.000004251 -0.000003514 16 6 -0.000024055 0.000007026 -0.000000588 17 6 0.000028097 -0.000008498 -0.000005666 18 6 -0.000042086 0.000008302 -0.000007020 19 6 -0.034532214 0.020244104 -0.030908725 20 6 0.000093132 -0.000049085 0.000083835 21 6 -0.000078593 0.000053626 -0.000152613 22 6 0.000461187 -0.000213779 -0.000206588 23 6 -0.001132927 0.000663551 -0.001017835 24 6 -0.000087451 -0.000008811 0.000546406 25 6 -0.000145340 0.000076014 -0.000052354 26 6 0.000003273 0.000000799 0.000002657 27 6 -0.000000320 0.000002221 -0.000000898 28 6 -0.000005971 0.000002323 0.000004201 29 6 0.000002202 -0.000000047 -0.000000454 30 6 -0.000000403 0.000000365 0.000000148 31 6 -0.000001887 -0.000000146 0.000001175 32 1 -0.000001023 0.000001199 0.000001167 33 1 -0.000000907 -0.000000071 0.000000713 34 1 -0.000005792 -0.000005892 0.000014279 35 1 0.000002190 0.000000960 0.000000868 36 1 0.000003221 -0.000001829 -0.000003915 37 1 -0.000013589 0.000006923 -0.000014441 38 1 -0.000011175 0.000002346 0.000018192 39 1 0.000014687 -0.000004115 -0.000013656 40 1 -0.000014663 0.000006909 -0.000006583 41 1 -0.000000060 0.000000516 0.000001768 42 1 0.000000871 0.000000614 -0.000000004 43 1 0.000000195 -0.000000177 -0.000000378 44 1 0.000000158 -0.000000207 -0.000000836 45 1 -0.000002277 -0.000001859 -0.000001663 46 1 0.000000986 -0.000000281 0.000000688 47 1 0.000001319 0.000000509 0.000000529 48 1 0.000001569 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488737 RMS 0.006045049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971603 RMS 0.003224575 Search for a local minimum. Step number 280 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05211 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86052 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91490 -0.00001 0.00000 -0.00001 -0.00001 1.91490 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89467 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89181 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15493 -0.00001 0.00000 -0.00001 -0.00001 2.15493 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11203 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20941 0.00001 0.00000 0.00001 0.00001 2.20943 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11744 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09205 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10449 0.00000 0.00000 0.00000 0.00000 -3.10449 D5 1.18998 0.00000 0.00000 0.00000 0.00000 1.18998 D6 -0.92810 0.00000 0.00000 0.00000 0.00000 -0.92810 D7 -3.03159 -0.00000 0.00000 -0.00000 -0.00000 -3.03159 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10631 -0.00000 0.00000 -0.00000 -0.00000 0.10631 D14 -1.58749 0.00000 0.00000 0.00000 0.00000 -1.58749 D15 2.55554 0.00000 0.00000 0.00000 0.00000 2.55555 D16 0.50328 0.00000 0.00000 0.00000 0.00000 0.50328 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71536 0.00000 0.00000 0.00000 0.00000 -0.71536 D19 -2.76762 -0.00000 0.00000 -0.00000 -0.00000 -2.76762 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04903 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03670 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08388 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.33733 0.00000 0.00000 0.00000 0.00000 2.33733 D64 -0.80201 0.00001 0.00000 0.00000 0.00000 -0.80201 D65 -1.81412 0.00000 0.00000 0.00000 0.00000 -1.81412 D66 1.32972 0.00000 0.00000 0.00000 0.00000 1.32972 D67 0.27476 0.00000 0.00000 0.00000 0.00000 0.27477 D68 -2.86458 0.00000 0.00000 0.00000 0.00000 -2.86457 D69 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84778 -0.00000 0.00000 -0.00000 -0.00000 2.84778 D74 -0.29327 -0.00000 0.00000 -0.00000 -0.00000 -0.29327 D75 -0.30854 -0.00000 0.00000 -0.00000 -0.00000 -0.30854 D76 2.83359 -0.00000 0.00000 -0.00000 -0.00000 2.83359 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03697 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10409 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02882 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998613 7.961464 6.676175 2 9 0 -2.063463 10.764874 2.812532 3 9 0 2.428241 9.543251 0.019253 4 8 0 1.046971 8.399191 4.456064 5 7 0 1.089072 11.116119 5.117330 6 7 0 2.051899 10.814320 6.012231 7 7 0 2.795803 12.356037 4.528701 8 7 0 -0.522873 7.365354 6.468880 9 7 0 3.817010 4.333029 11.959050 10 6 0 3.049042 11.585937 5.618050 11 6 0 1.553800 12.025671 4.237477 12 6 0 -0.156100 10.396482 5.119013 13 6 0 -0.093883 9.161981 4.175698 14 6 0 -1.386360 8.299357 4.349995 15 6 0 -1.354678 7.073313 3.430538 16 6 0 -1.512001 7.858338 5.779726 17 6 0 -2.203633 7.295107 8.043859 18 6 0 -0.885663 7.047326 7.757142 19 6 0 3.019057 4.800927 11.244657 20 6 0 0.115691 6.480931 8.667263 21 6 0 -0.087057 6.463963 10.054392 22 6 0 0.859743 5.912135 10.902544 23 6 0 2.039407 5.370889 10.372207 24 6 0 2.257298 5.393655 8.988258 25 6 0 1.301933 5.944540 8.147712 26 6 0 0.035663 9.647532 2.741057 27 6 0 1.180309 9.352431 2.001367 28 6 0 1.317479 9.841325 0.709612 29 6 0 0.344458 10.630264 0.110869 30 6 0 -0.802626 10.932317 0.838840 31 6 0 -0.936574 10.440281 2.127840 32 1 0 3.994453 11.597914 6.142343 33 1 0 0.957896 12.408706 3.420981 34 1 0 0.910595 8.008183 5.338609 35 1 0 -2.250804 8.921432 4.100336 36 1 0 -2.742080 7.099296 8.960297 37 1 0 -0.983804 6.906202 10.478088 38 1 0 0.701698 5.904021 11.976254 39 1 0 3.173793 4.977097 8.582724 40 1 0 1.462641 5.959695 7.075013 41 1 0 1.962974 8.752300 2.448745 42 1 0 0.488951 10.996986 -0.899646 43 1 0 -1.595665 11.544294 0.421822 44 1 0 -0.966047 11.065674 4.823228 45 1 0 -0.324566 10.071651 6.147523 46 1 0 -0.461545 6.479600 3.636260 47 1 0 -2.238190 6.448391 3.586508 48 1 0 -1.329010 7.383224 2.382538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864293 0.000000 3 F 8.733121 5.428644 0.000000 4 O 4.635433 4.239393 4.785611 0.000000 5 N 5.393608 3.920961 5.500697 2.796559 0.000000 6 N 5.838431 5.213129 6.137836 3.043745 1.348691 7 N 7.582821 5.393468 5.327475 4.326699 2.190163 8 N 2.554918 5.224847 7.419568 2.754025 4.300382 9 N 9.355588 12.633581 13.100909 8.972267 10.013045 10 C 7.129556 5.889208 5.992035 3.938762 2.076761 11 C 6.571871 4.087134 4.971969 3.668244 1.348109 12 C 4.053880 3.015559 5.780517 2.424057 1.438170 13 C 4.016352 2.882140 4.876732 1.400715 2.470770 14 C 2.850376 2.983460 5.903709 2.437686 3.827624 15 C 3.745062 3.809453 5.661089 2.928749 5.016119 16 C 1.739043 4.190024 7.179658 2.931371 4.221076 17 C 1.716562 6.278989 9.534291 4.965652 5.831518 18 C 2.543363 6.297344 8.779893 4.057059 5.236723 19 C 8.189772 11.510925 12.200343 7.932315 9.008364 20 C 3.981871 7.574876 9.461171 4.720296 5.918992 21 C 4.704468 8.651506 10.794107 6.030954 6.884796 22 C 6.078557 9.876361 11.579776 6.912135 7.784776 23 C 6.764124 10.152699 11.168860 6.719842 7.843757 24 C 6.289990 9.255191 9.883896 5.571258 7.006813 25 C 4.972736 7.938870 8.960532 4.440561 5.997813 26 C 5.247362 2.379052 3.625399 2.349968 2.985480 27 C 6.422772 3.629743 2.350005 2.636662 3.581639 28 C 7.600158 4.087296 1.341356 4.023534 4.594044 29 C 7.835934 3.621490 2.352051 4.934768 5.084796 30 C 6.908169 2.348022 3.611057 4.787698 4.681643 31 C 5.575292 1.357955 4.070969 3.677109 3.673832 32 H 7.900109 6.962753 6.645817 4.665085 3.118336 33 H 6.784409 3.492993 4.684496 4.141924 2.136723 34 H 4.131969 4.777596 5.740664 0.974869 3.120910 35 H 2.848807 2.256505 6.239820 3.357767 4.123797 36 H 2.454864 7.189714 10.613548 6.027830 6.751369 37 H 4.430302 8.649610 11.312970 6.528233 7.124461 38 H 6.783525 10.735352 12.617242 7.930847 8.623274 39 H 7.116177 9.706819 9.733378 5.767446 7.351369 40 H 4.906011 7.327476 7.972327 3.603167 5.528181 41 H 6.566119 4.516081 2.597019 2.234519 3.670516 42 H 8.875278 4.510982 2.592020 5.978592 6.048003 43 H 7.343151 2.557700 4.511990 5.757630 5.425766 44 H 4.147391 2.310346 6.075948 3.361128 2.076668 45 H 3.447157 3.824458 6.738905 2.745773 2.037298 46 H 4.227732 4.648466 5.551536 2.575369 5.108354 47 H 3.523304 4.388803 6.639205 3.918422 5.933107 48 H 4.642979 3.487102 4.936372 3.313153 5.221179 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328204 6.299589 0.000000 9 N 8.971477 10.982786 7.627027 0.000000 10 C 1.321009 1.357890 5.594266 9.664508 0.000000 11 C 2.205725 1.317773 5.568688 11.132005 2.082089 12 C 2.418199 3.591944 3.338323 9.966803 3.454964 13 C 3.272225 4.321677 2.944585 9.959639 4.223022 14 C 4.572711 5.829157 2.471364 10.035164 5.664129 15 C 5.680232 6.807322 3.163654 10.343646 6.673959 16 C 4.636084 6.352286 1.302436 8.888768 5.892728 17 C 5.884040 7.934968 2.304441 7.768576 7.203219 18 C 5.085689 7.222081 1.375638 6.865753 6.376254 19 C 8.029606 10.111063 6.475307 1.168766 8.814532 20 C 5.438415 7.669913 2.454151 5.398991 6.630486 21 C 6.311878 8.576753 3.722679 4.838423 7.466651 22 C 7.026224 9.268122 4.866298 3.514997 8.056733 23 C 6.974273 9.138435 5.077315 2.599057 7.889752 24 C 6.187288 8.285675 4.238421 3.518982 7.094330 25 C 5.370055 7.512402 2.857816 4.842404 6.424714 26 C 4.015866 4.260287 4.406468 11.292206 4.595101 27 C 4.357042 4.244866 5.177642 11.458710 4.643394 28 C 5.440943 4.805690 6.533490 12.772581 5.489512 29 C 6.146162 5.338972 7.199736 13.859768 6.209438 30 C 5.909840 5.347032 6.670745 13.731376 6.172796 31 C 4.915218 4.833725 5.335817 12.511905 5.420261 32 H 2.098682 2.148337 6.198986 9.308282 1.081124 33 H 3.233184 2.146560 6.075998 12.095027 3.142761 34 H 3.103344 4.807681 1.935348 8.110748 4.177483 35 H 5.074606 6.119498 3.319205 10.937604 6.123023 36 H 6.743495 8.828393 3.347062 7.724403 8.052183 37 H 6.665790 8.909621 4.061653 5.644669 7.860264 38 H 7.842426 10.073720 5.828056 3.489051 8.844261 39 H 6.476053 8.427737 4.882362 3.496873 7.244421 40 H 5.004410 7.012433 2.507099 5.660645 6.024451 41 H 4.118042 4.243436 4.925904 10.649567 4.387885 42 H 7.088739 6.052730 8.276938 14.860362 7.027182 43 H 6.714928 6.067155 7.428414 14.642644 6.969635 44 H 3.253445 3.987894 4.073934 10.914489 4.125937 45 H 2.493481 4.192339 2.732515 9.157416 3.735590 46 H 5.545488 6.777852 2.968511 9.601178 6.505873 47 H 6.584097 7.818510 3.477240 10.547021 7.646984 48 H 6.031388 6.808008 4.165137 11.291358 6.877403 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304451 1.554897 0.000000 14 C 4.747907 2.550070 1.563648 0.000000 15 C 5.799676 3.915480 2.550961 1.532837 0.000000 16 C 5.398549 2.952487 2.506681 1.501470 2.481874 17 C 7.140384 4.729233 4.785283 3.914215 4.696025 18 C 6.566807 4.325371 4.233843 3.664278 4.352029 19 C 10.170766 8.883432 8.870139 8.898487 9.238709 20 C 7.241223 5.291076 5.235084 4.919515 5.471397 21 C 8.213496 6.310899 6.468260 6.131640 6.771530 22 C 9.070841 7.388541 7.531358 7.326644 7.879269 23 C 9.064041 7.594266 7.570999 7.521890 7.912321 24 C 8.188313 6.769330 6.548974 6.575167 6.837827 25 C 7.234192 5.578411 5.298785 5.214857 5.530230 26 C 3.193675 2.500475 1.520111 2.535430 3.005834 27 C 3.505124 3.549049 2.527361 3.634943 3.696359 28 C 4.156086 4.682142 3.803578 4.789656 4.712298 29 C 4.520903 5.038524 4.344058 5.138001 5.153559 30 C 4.277722 4.361765 3.843310 4.427351 4.681193 31 C 3.628497 3.091629 2.556932 3.118306 3.634323 32 H 3.125424 4.440466 5.149364 6.560955 7.512596 33 H 1.080964 2.858906 3.495291 4.821343 5.815024 34 H 4.215022 2.624887 1.921611 2.517566 3.105830 35 H 4.912242 2.757039 2.171601 1.093879 2.160373 36 H 8.064043 5.684557 5.844655 4.953080 5.701210 37 H 8.461301 6.448785 6.752822 6.297337 7.059280 38 H 9.904006 8.242558 8.490931 8.261806 8.867084 39 H 8.437296 7.242598 6.900206 7.053255 7.172601 40 H 6.697461 5.111882 4.591670 4.584381 4.739159 41 H 3.752592 3.784724 2.716775 3.877879 3.845741 42 H 5.346226 6.082841 5.428265 6.192958 6.127371 43 H 4.970923 5.045139 4.692798 5.099409 5.394453 44 H 2.759407 1.091476 2.191805 2.837802 4.246123 45 H 3.315830 1.091663 2.183760 2.738528 4.175305 46 H 5.931440 4.199264 2.760677 2.162456 1.092018 47 H 6.775618 4.719225 3.508385 2.175914 1.093365 48 H 5.770937 4.236005 2.811572 2.171054 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227154 1.371367 0.000000 19 C 7.729406 6.613814 5.697008 0.000000 20 C 3.589499 2.535898 1.466913 4.230237 0.000000 21 C 4.716728 3.035283 2.501088 3.718919 1.401971 22 C 5.971277 4.412366 3.772089 2.452439 2.423556 23 C 6.315915 5.208379 4.266736 1.430294 2.799948 24 C 5.529643 4.940376 3.758787 2.454168 2.423156 25 C 4.145866 3.758166 2.480778 3.721214 1.401720 26 C 3.850972 6.218365 5.724599 10.232372 6.719649 27 C 4.874099 7.224635 6.535342 10.465925 7.335741 28 C 6.135491 8.524825 7.894805 11.802040 8.721282 29 C 6.577686 8.974875 8.533238 12.848964 9.512160 30 C 5.862159 8.191728 7.934920 12.668079 9.052201 31 C 4.509303 6.818859 6.572958 11.426534 7.716720 32 H 6.666105 7.781143 6.865200 8.554767 6.899531 33 H 5.689456 7.583875 7.137605 11.105700 7.960609 34 H 2.466984 4.186320 3.162134 7.043686 3.747574 35 H 2.120460 4.265974 4.329910 9.787304 5.693256 36 H 3.493604 1.080798 2.212818 6.609954 2.938554 37 H 4.822879 2.750400 2.726370 4.587233 2.160748 38 H 6.864166 5.083286 4.650566 2.668745 3.409640 39 H 6.173737 5.880499 4.631050 2.672239 3.408908 40 H 3.759137 4.020393 2.676336 4.599033 2.149703 41 H 4.895921 7.126663 6.261050 9.700346 6.873247 42 H 7.646498 10.046900 9.614019 13.866387 10.585831 43 H 6.503876 8.747609 8.633293 13.561062 9.826174 44 H 3.391159 5.110896 4.976086 9.816458 6.080019 45 H 2.538510 3.851776 3.471635 8.058606 4.408649 46 H 2.756596 4.809039 4.181370 8.533477 5.064010 47 H 2.706567 4.537191 4.425182 9.433982 5.599632 48 H 3.435128 5.729161 5.403309 10.203484 6.511456 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788942 2.426205 1.401181 0.000000 25 C 2.415476 2.790284 2.412741 1.386619 0.000000 26 C 7.977158 9.013444 8.974359 7.877732 6.674393 27 C 8.648739 9.548265 9.309226 8.102374 7.028945 28 C 10.035149 10.933614 10.671069 9.444628 8.397053 29 C 10.789714 11.789254 11.654567 10.482799 9.352199 30 C 10.266676 11.368546 11.397005 10.317603 9.095422 31 C 8.908592 10.036249 10.125452 9.095855 7.839736 32 H 7.636773 8.050714 7.777518 7.043420 6.575090 33 H 8.968502 9.909028 9.950882 9.049528 8.015347 34 H 5.061476 5.945871 5.793673 4.687143 3.507539 35 H 6.794979 8.062346 8.387409 7.527282 6.153461 36 H 2.941061 4.260846 5.276693 5.282402 4.283433 37 H 1.085932 2.137054 3.392374 3.874549 3.402946 38 H 2.151562 1.085309 2.155611 3.407122 3.875520 39 H 3.874238 3.407446 2.155030 1.085331 2.151521 40 H 3.395961 3.875015 3.398652 2.147647 1.084776 41 H 8.202742 8.986121 8.615162 7.357469 6.387387 42 H 11.868911 12.856317 12.692972 11.501957 10.394366 43 H 10.994184 12.148901 12.261111 11.227623 9.972096 44 H 7.022353 8.176219 8.500264 7.740105 6.513213 45 H 5.323106 6.427627 6.747850 6.051400 4.866139 46 H 6.429067 7.407206 7.270281 6.100432 4.873330 47 H 6.816241 7.962986 8.093488 7.106390 5.795767 48 H 7.825908 8.918814 8.901153 7.775315 6.498377 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387847 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396938 1.386205 32 H 5.571782 5.487192 6.306057 7.116002 7.182070 33 H 2.989463 3.377215 3.751302 3.807362 3.456388 34 H 3.193783 3.607899 4.995355 5.875805 5.633259 35 H 2.757316 4.045240 5.007580 5.056811 4.096124 36 H 7.272435 8.299907 9.595444 10.015330 9.187578 37 H 8.271388 9.084174 10.456289 11.095591 10.447848 38 H 9.987309 10.564988 11.950680 12.777024 12.312138 39 H 8.110852 8.150571 9.438883 10.570515 10.547242 40 H 5.866821 6.110013 7.456973 8.459542 8.291457 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711086 3.937632 4.861621 4.910533 3.989968 45 H 3.451616 4.469064 5.685089 6.099249 5.399204 46 H 3.329324 3.690761 4.799103 5.505092 5.269590 47 H 4.014934 4.757337 5.694850 6.019817 5.451249 48 H 2.667950 3.212437 3.980559 4.301656 3.905912 31 32 33 34 35 31 C 0.000000 32 H 6.463078 0.000000 33 H 3.022569 4.157387 0.000000 34 H 4.431272 4.800243 4.800430 0.000000 35 H 2.815109 7.094828 4.787312 3.515933 0.000000 36 H 7.816936 8.576672 8.518431 5.223479 5.213516 37 H 9.067446 8.099006 9.156992 5.587249 6.807508 38 H 10.965985 8.791881 10.750313 6.966309 8.936001 39 H 9.402502 7.103814 9.315718 4.983356 8.066960 40 H 7.092701 6.250556 7.429431 2.741561 5.604486 41 H 3.370407 5.085970 3.914681 3.164257 4.529048 42 H 3.392303 7.889187 4.569539 6.930119 6.067454 43 H 2.136292 7.998541 4.032721 6.554404 4.565094 44 H 2.767147 5.160417 2.733420 3.624314 2.602105 45 H 4.082682 4.580767 3.813209 2.537295 3.037166 46 H 4.264736 7.234190 6.100447 2.667832 3.062573 47 H 4.444896 8.479134 6.765184 3.926532 2.525887 48 H 3.092649 7.761379 5.618164 3.760952 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.330774 0.000000 38 H 4.731203 2.467749 0.000000 39 H 6.296336 4.959785 4.299591 0.000000 40 H 4.746858 4.296730 4.960272 2.483291 0.000000 41 H 8.201844 8.749967 10.023818 7.303694 5.426907 42 H 11.083773 12.180162 13.848189 11.548281 9.482487 43 H 9.694216 11.091202 13.061219 11.509828 9.209014 44 H 6.000149 7.019897 8.977182 8.266974 6.086056 45 H 4.752995 5.404485 7.238540 6.642531 4.578486 46 H 5.824966 6.874980 8.440374 6.319867 3.974647 47 H 5.436468 7.019754 8.906577 7.511088 5.109270 48 H 6.733817 8.116935 9.917217 8.031625 5.642612 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423690 5.905339 4.471898 0.000000 45 H 4.544720 7.154065 6.047150 1.775763 0.000000 46 H 3.528972 6.471836 6.104913 4.763978 4.384978 47 H 4.924660 6.946409 6.032935 4.946425 4.832056 48 H 3.565937 5.209318 4.607605 4.432736 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342910 0.0740242 0.0660827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0495450661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9951792509 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001019 -0.000008490 0.000005029 2 9 -0.000000663 -0.000000979 0.000000631 3 9 -0.000000610 0.000001495 0.000001880 4 8 -0.000002021 -0.000004649 0.000001963 5 7 -0.000002379 -0.000000138 0.000000548 6 7 -0.000000163 -0.000001363 0.000000895 7 7 -0.000002862 -0.000000029 0.000000871 8 7 0.000002085 -0.000001457 -0.000000631 9 7 -0.009858407 0.005779772 -0.008823755 10 6 -0.000000413 0.000000740 0.000001441 11 6 -0.000000443 0.000002436 0.000000211 12 6 0.000000654 0.000000285 0.000000180 13 6 0.000002579 0.000000120 -0.000000575 14 6 -0.000000162 -0.000001692 -0.000002257 15 6 -0.000002273 -0.000001388 -0.000000355 16 6 0.000007813 -0.000001443 -0.000000066 17 6 -0.000007284 0.000003810 0.000001445 18 6 0.000011278 -0.000004638 0.000000880 19 6 0.009591927 -0.005623663 0.008587610 20 6 -0.000025846 0.000014124 -0.000023431 21 6 0.000019713 -0.000018644 0.000041659 22 6 -0.000128754 0.000059425 0.000057334 23 6 0.000314383 -0.000184275 0.000283026 24 6 0.000024385 0.000002775 -0.000151468 25 6 0.000042181 -0.000017479 0.000014952 26 6 0.000000036 0.000000298 -0.000000566 27 6 0.000000984 0.000000256 0.000000688 28 6 0.000002724 0.000000302 -0.000000681 29 6 0.000000293 0.000000551 0.000000339 30 6 0.000000653 -0.000000105 -0.000000176 31 6 0.000000739 -0.000000356 -0.000000644 32 1 -0.000001257 0.000001170 0.000001250 33 1 -0.000000748 0.000000574 0.000000482 34 1 0.000003278 0.000004845 -0.000002319 35 1 0.000001653 0.000002386 0.000001012 36 1 -0.000001427 -0.000000443 0.000000066 37 1 0.000002523 -0.000003602 0.000003477 38 1 0.000001939 -0.000001293 -0.000005213 39 1 -0.000003598 0.000002121 0.000004368 40 1 0.000004471 -0.000002095 0.000001947 41 1 0.000000962 0.000000904 0.000000100 42 1 0.000000862 0.000000557 0.000000311 43 1 0.000000377 -0.000000231 -0.000000228 44 1 -0.000000559 -0.000000597 -0.000001249 45 1 -0.000001086 0.000001134 0.000000559 46 1 0.000001142 -0.000000142 -0.000000527 47 1 0.000001046 -0.000000938 -0.000001387 48 1 0.000001293 0.000000049 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858407 RMS 0.001679321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437765 RMS 0.000895791 Search for a local minimum. Step number 281 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313803 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24381 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05211 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86052 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85835 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91490 0.00000 0.00000 0.00001 0.00001 1.91491 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89181 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15493 0.00000 0.00000 0.00001 0.00001 2.15494 A42 1.92693 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20943 -0.00000 0.00000 -0.00001 -0.00001 2.20942 A48 2.11744 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09205 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14035 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10449 -0.00000 0.00000 -0.00000 -0.00000 -3.10450 D5 1.18998 -0.00000 0.00000 -0.00001 -0.00001 1.18997 D6 -0.92810 -0.00000 0.00000 -0.00001 -0.00001 -0.92811 D7 -3.03159 -0.00000 0.00000 -0.00001 -0.00001 -3.03160 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03824 D13 0.10631 0.00000 0.00000 0.00000 0.00000 0.10631 D14 -1.58749 0.00000 0.00000 0.00000 0.00000 -1.58748 D15 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 D16 0.50328 0.00000 0.00000 0.00000 0.00000 0.50328 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71536 0.00000 0.00000 0.00000 0.00000 -0.71536 D19 -2.76762 0.00000 0.00000 0.00000 0.00000 -2.76762 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13241 0.00000 0.00000 0.00000 0.00000 3.13241 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 0.00000 0.00000 0.00000 0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06775 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03669 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99817 D55 3.09742 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08682 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08388 -0.00000 0.00000 -0.00000 -0.00000 3.08388 D61 -1.10006 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99889 0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.33733 0.00000 0.00000 0.00001 0.00001 2.33734 D64 -0.80201 0.00000 0.00000 0.00001 0.00001 -0.80200 D65 -1.81412 0.00000 0.00000 0.00001 0.00001 -1.81411 D66 1.32972 0.00000 0.00000 0.00001 0.00001 1.32973 D67 0.27477 0.00000 0.00000 0.00001 0.00001 0.27478 D68 -2.86457 0.00000 0.00000 0.00001 0.00001 -2.86456 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01429 D70 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84778 0.00000 0.00000 0.00002 0.00002 2.84780 D74 -0.29327 0.00000 0.00000 0.00002 0.00002 -0.29326 D75 -0.30854 0.00000 0.00000 0.00002 0.00002 -0.30852 D76 2.83359 0.00000 0.00000 0.00002 0.00002 2.83361 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13194 0.00000 0.00000 0.00000 0.00000 -3.13194 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11086 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00307 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033043 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998066 7.960992 6.676786 2 9 0 -2.063387 10.764488 2.813132 3 9 0 2.428137 9.543190 0.019425 4 8 0 1.047348 8.399011 4.456359 5 7 0 1.089328 11.115933 5.117638 6 7 0 2.052249 10.814181 6.012458 7 7 0 2.795933 12.355957 4.528878 8 7 0 -0.522294 7.365053 6.469314 9 7 0 3.799525 4.343846 11.942543 10 6 0 3.049312 11.585862 5.618199 11 6 0 1.553927 12.025522 4.237754 12 6 0 -0.155795 10.396220 5.119424 13 6 0 -0.093581 9.161728 4.176097 14 6 0 -1.385992 8.299020 4.350499 15 6 0 -1.354311 7.072983 3.431031 16 6 0 -1.511496 7.857976 5.780234 17 6 0 -2.202970 7.294682 8.044407 18 6 0 -0.884996 7.046993 7.757591 19 6 0 3.019570 4.801112 11.244371 20 6 0 0.116431 6.480666 8.667624 21 6 0 -0.086297 6.463678 10.054830 22 6 0 0.860487 5.911954 10.902943 23 6 0 2.040317 5.370738 10.372422 24 6 0 2.258184 5.393540 8.988266 25 6 0 1.302724 5.944362 8.147909 26 6 0 0.035806 9.647292 2.741447 27 6 0 1.180405 9.352272 2.001650 28 6 0 1.317422 9.841184 0.709886 29 6 0 0.344290 10.630061 0.111239 30 6 0 -0.802747 10.932032 0.839318 31 6 0 -0.936541 10.439979 2.128327 32 1 0 3.994767 11.597891 6.142412 33 1 0 0.957932 12.408529 3.421312 34 1 0 0.911085 8.007997 5.338909 35 1 0 -2.250495 8.921046 4.100916 36 1 0 -2.741347 7.098826 8.960879 37 1 0 -0.983063 6.905847 10.478549 38 1 0 0.702491 5.903812 11.976649 39 1 0 3.174673 4.977066 8.582657 40 1 0 1.463331 5.959572 7.075198 41 1 0 1.963152 8.752191 2.448951 42 1 0 0.488665 10.996799 -0.899287 43 1 0 -1.595865 11.543958 0.422378 44 1 0 -0.965811 11.065362 4.823712 45 1 0 -0.324151 10.071375 6.147948 46 1 0 -0.461126 6.479323 3.636675 47 1 0 -2.237773 6.448005 3.587066 48 1 0 -1.328747 7.382906 2.383033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864261 0.000000 3 F 8.733126 5.428642 0.000000 4 O 4.635465 4.239381 4.785615 0.000000 5 N 5.393643 3.920953 5.500701 2.796554 0.000000 6 N 5.838468 5.213119 6.137846 3.043734 1.348693 7 N 7.582852 5.393473 5.327486 4.326688 2.190160 8 N 2.554923 5.224825 7.419596 2.754058 4.300402 9 N 9.328407 12.607320 13.079550 8.947725 9.989277 10 C 7.129591 5.889206 5.992048 3.938749 2.076760 11 C 6.571904 4.087140 4.971974 3.668241 1.348110 12 C 4.053913 3.015545 5.780516 2.424057 1.438166 13 C 4.016372 2.882125 4.876730 1.400716 2.470767 14 C 2.850379 2.983436 5.903705 2.437694 3.827624 15 C 3.745052 3.809435 5.661085 2.928757 5.016120 16 C 1.739054 4.189999 7.179664 2.931390 4.221090 17 C 1.716548 6.278955 9.534322 4.965703 5.831566 18 C 2.543345 6.297305 8.779924 4.057098 5.236753 19 C 8.188993 11.510173 12.199857 7.931686 9.007754 20 C 3.981820 7.574814 9.461204 4.720318 5.919005 21 C 4.704416 8.651476 10.794217 6.031048 6.884870 22 C 6.078436 9.876293 11.579912 6.912222 7.784826 23 C 6.764056 10.152625 11.168899 6.719838 7.843749 24 C 6.289905 9.255017 9.883754 5.571100 7.006694 25 C 4.972705 7.938776 8.960489 4.440502 5.997768 26 C 5.247369 2.379050 3.625395 2.349968 2.985481 27 C 6.422785 3.629744 2.350001 2.636666 3.581644 28 C 7.600161 4.087297 1.341352 4.023538 4.594050 29 C 7.835923 3.621492 2.352049 4.934769 5.084800 30 C 6.908150 2.348026 3.611055 4.787696 4.681644 31 C 5.575279 1.357956 4.070965 3.677104 3.673832 32 H 7.900146 6.962751 6.645833 4.665070 3.118336 33 H 6.784440 3.493011 4.684497 4.141926 2.136725 34 H 4.132019 4.777580 5.740660 0.974861 3.120897 35 H 2.848802 2.256474 6.239810 3.357771 4.123793 36 H 2.454856 7.189680 10.613580 6.027885 6.751423 37 H 4.430234 8.649557 11.313052 6.528314 7.124534 38 H 6.783411 10.735283 12.617374 7.930933 8.623333 39 H 7.116099 9.706644 9.733229 5.767283 7.351238 40 H 4.905963 7.327357 7.972271 3.603085 5.528108 41 H 6.566146 4.516081 2.597015 2.234529 3.670523 42 H 8.875263 4.510985 2.592019 5.978593 6.048007 43 H 7.343121 2.557705 4.511988 5.757627 5.425766 44 H 4.147415 2.310332 6.075942 3.361128 2.076666 45 H 3.447203 3.824441 6.738907 2.745776 2.037293 46 H 4.227728 4.648451 5.551542 2.575380 5.108357 47 H 3.523286 4.388782 6.639198 3.918433 5.933110 48 H 4.642965 3.487087 4.936360 3.313153 5.221173 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328219 6.299607 0.000000 9 N 8.948973 10.961913 7.600134 0.000000 10 C 1.321009 1.357891 5.594283 9.644010 0.000000 11 C 2.205730 1.317770 5.568710 11.109214 2.082092 12 C 2.418194 3.591937 3.338338 9.941365 3.454959 13 C 3.272218 4.321671 2.944603 9.934080 4.223016 14 C 4.572707 5.829155 2.471366 10.008602 5.664125 15 C 5.680227 6.807320 3.163657 10.317754 6.673955 16 C 4.636092 6.352296 1.302430 8.861721 5.892737 17 C 5.884096 7.935016 2.304461 7.741630 7.203276 18 C 5.085726 7.222114 1.375635 6.838534 6.376293 19 C 8.029049 10.110565 6.474547 1.142307 8.814052 20 C 5.438442 7.669940 2.454113 5.371804 6.630521 21 C 6.311976 8.576849 3.722699 4.812147 7.466760 22 C 7.026306 9.268216 4.866276 3.489653 8.056842 23 C 6.974275 9.138449 5.077255 2.571886 7.889770 24 C 6.187180 8.285564 4.238282 3.493614 7.094229 25 C 5.370016 7.512363 2.857750 4.816110 6.424680 26 C 4.015866 4.260290 4.406483 11.267311 4.595103 27 C 4.357048 4.244871 5.177668 11.435273 4.643400 28 C 5.440952 4.805703 6.533513 12.749672 5.489525 29 C 6.146170 5.338989 7.199748 13.836000 6.209453 30 C 5.909844 5.347047 6.670746 13.706447 6.172808 31 C 4.915217 4.833733 5.335816 12.486472 5.420265 32 H 2.098682 2.148339 6.199002 9.289823 1.081124 33 H 3.233189 2.146558 6.076022 12.071667 3.142764 34 H 3.103320 4.807656 1.935399 8.085609 4.177455 35 H 5.074599 6.119493 3.319202 10.910756 6.123017 36 H 6.743561 8.828449 3.347083 7.698262 8.052250 37 H 6.665896 8.909719 4.061668 5.619632 7.860381 38 H 7.842522 10.073826 5.828041 3.467892 8.844385 39 H 6.475930 8.427609 4.882240 3.475664 7.244301 40 H 5.004346 7.012369 2.507026 5.635550 6.024394 41 H 4.118048 4.243436 4.925943 10.627043 4.387888 42 H 7.088749 6.052749 8.276950 14.836987 7.027200 43 H 6.714931 6.067172 7.428408 14.617320 6.969647 44 H 3.253443 3.987891 4.073941 10.888753 4.125935 45 H 2.493471 4.192329 2.732530 9.131628 3.735580 46 H 5.545484 6.777853 2.968519 9.576056 6.505871 47 H 6.584095 7.818510 3.477239 10.520952 7.646982 48 H 6.031377 6.808001 4.165138 11.265846 6.877393 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304452 1.554898 0.000000 14 C 4.747910 2.550074 1.563652 0.000000 15 C 5.799680 3.915484 2.550964 1.532838 0.000000 16 C 5.398565 2.952503 2.506693 1.501471 2.481870 17 C 7.140429 4.729270 4.785312 3.914219 4.696022 18 C 6.566837 4.325388 4.233857 3.664267 4.352018 19 C 10.170196 8.882744 8.869452 8.897742 9.237993 20 C 7.241240 5.291067 5.235075 4.919477 5.471364 21 C 8.213575 6.310939 6.468310 6.131646 6.771545 22 C 9.070905 7.388543 7.531383 7.326614 7.879263 23 C 9.064043 7.594233 7.570969 7.521835 7.912273 24 C 8.188194 6.769198 6.548818 6.575007 6.837654 25 C 7.234149 5.578354 5.298717 5.214780 5.530150 26 C 3.193682 2.500476 1.520110 2.535428 3.005831 27 C 3.505131 3.549052 2.527363 3.634944 3.696359 28 C 4.156095 4.682143 3.803578 4.789653 4.712294 29 C 4.520914 5.038520 4.344054 5.137991 5.153549 30 C 4.277733 4.361760 3.843303 4.427337 4.681181 31 C 3.628507 3.091624 2.556925 3.118293 3.634312 32 H 3.125426 4.440460 5.149357 6.560950 7.512590 33 H 1.080964 2.858909 3.495297 4.821352 5.815034 34 H 4.215008 2.624884 1.921609 2.517581 3.105845 35 H 4.912242 2.757039 2.171602 1.093879 2.160376 36 H 8.064094 5.684598 5.844687 4.953086 5.701207 37 H 8.461378 6.448822 6.752858 6.297324 7.059269 38 H 9.904078 8.242568 8.490958 8.261777 8.867073 39 H 8.437163 7.242460 6.900047 7.053099 7.172435 40 H 6.697391 5.111797 4.591576 4.584282 4.739066 41 H 3.752596 3.784732 2.716782 3.877888 3.845749 42 H 5.346237 6.082837 5.428261 6.192948 6.127360 43 H 4.970935 5.045131 4.692790 5.099392 5.394437 44 H 2.759408 1.091476 2.191805 2.837804 4.246125 45 H 3.315827 1.091664 2.183762 2.738535 4.175311 46 H 5.931447 4.199269 2.760682 2.162457 1.092018 47 H 6.775623 4.719232 3.508391 2.175917 1.093366 48 H 5.770935 4.236002 2.811569 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227136 1.371375 0.000000 19 C 7.728632 6.613061 5.696248 0.000000 20 C 3.589449 2.535870 1.466881 4.229509 0.000000 21 C 4.716717 3.035238 2.501096 3.718271 1.402044 22 C 5.971218 4.412247 3.772036 2.451975 2.423573 23 C 6.315846 5.208330 4.266688 1.429582 2.799932 24 C 5.529502 4.940354 3.758729 2.453709 2.423172 25 C 4.145797 3.758187 2.480778 3.720572 1.401791 26 C 3.850978 6.218383 5.724608 10.231717 6.719642 27 C 4.874110 7.224667 6.535369 10.465346 7.335759 28 C 6.135497 8.524848 7.894827 11.801483 8.721298 29 C 6.577683 8.974879 8.533243 12.848362 9.512157 30 C 5.862150 8.191718 7.934910 12.667415 9.052177 31 C 4.509294 6.818852 6.572946 11.425842 7.716690 32 H 6.666113 7.781204 6.865243 8.554367 6.899578 33 H 5.689475 7.583914 7.137631 11.105107 7.960620 34 H 2.467016 4.186392 3.162192 7.043032 3.747607 35 H 2.120459 4.265964 4.329889 9.786541 5.693207 36 H 3.493615 1.080800 2.212833 6.609235 2.938539 37 H 4.822858 2.750348 2.726381 4.586661 2.160814 38 H 6.864113 5.083182 4.650529 2.668526 3.409674 39 H 6.173604 5.880484 4.631008 2.672029 3.408941 40 H 3.759050 4.020404 2.676337 4.598469 2.149767 41 H 4.895942 7.126713 6.261095 9.699817 6.873288 42 H 7.646493 10.046902 9.614024 13.865801 10.585830 43 H 6.503861 8.747586 8.633272 13.560374 9.826136 44 H 3.391169 5.110916 4.976089 9.815749 6.079994 45 H 2.538530 3.851824 3.471655 8.057895 4.408636 46 H 2.756594 4.809048 4.181371 8.532800 5.063993 47 H 2.706563 4.537176 4.425163 9.433251 5.599589 48 H 3.435122 5.729154 5.403298 10.202785 6.511425 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789147 2.426581 1.401383 0.000000 25 C 2.415661 2.790490 2.412788 1.386545 0.000000 26 C 7.977210 9.013483 8.974339 7.877571 6.674324 27 C 8.648827 9.548358 9.309237 8.102220 7.028891 28 C 10.035235 10.933711 10.671086 9.444477 8.397000 29 C 10.789771 11.789312 11.654564 10.482641 9.352135 30 C 10.266701 11.368556 11.396976 10.317438 9.095348 31 C 8.908609 10.036244 10.125413 9.095689 7.839658 32 H 7.636900 8.050854 7.777551 7.043336 6.575066 33 H 8.968569 9.909076 9.950879 9.049404 8.015301 34 H 5.061581 5.945959 5.793665 4.686989 3.507485 35 H 6.794961 8.062283 8.387344 7.527129 6.153386 36 H 2.940991 4.260690 5.276652 5.282429 4.283482 37 H 1.085928 2.136962 3.392440 3.874751 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875716 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875219 3.398725 2.147560 1.084774 41 H 8.202861 8.986256 8.615194 7.357324 6.387345 42 H 11.868970 12.856381 12.692975 11.501801 10.394305 43 H 10.994188 12.148884 12.261070 11.227456 9.972017 44 H 7.022366 8.176186 8.500219 7.739975 6.513153 45 H 5.323136 6.427607 6.747806 6.051281 4.866087 46 H 6.429110 7.407241 7.270246 6.100254 4.873252 47 H 6.816234 7.962952 8.093430 7.106228 5.795693 48 H 7.825926 8.918817 8.901109 7.775137 6.498295 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571783 5.487198 6.306071 7.116019 7.182082 33 H 2.989475 3.377224 3.751310 3.807373 3.456404 34 H 3.193777 3.607895 4.995352 5.875799 5.633251 35 H 2.757311 4.045237 5.007570 5.056794 4.096103 36 H 7.272455 8.299941 9.595468 10.015334 9.187567 37 H 8.271419 9.084239 10.456348 11.095619 10.447845 38 H 9.987346 10.565078 11.950773 12.777077 12.312143 39 H 8.110686 8.150410 9.438726 10.570352 10.547074 40 H 5.866729 6.109938 7.456902 8.459459 8.291360 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711086 3.937633 4.861618 4.910525 3.989958 45 H 3.451618 4.469070 5.685092 6.099246 5.399198 46 H 3.329325 3.690768 4.799107 5.505091 5.269585 47 H 4.014931 4.757336 5.694843 6.019802 5.451230 48 H 2.667942 3.212429 3.980548 4.301642 3.905897 31 32 33 34 35 31 C 0.000000 32 H 6.463082 0.000000 33 H 3.022587 4.157389 0.000000 34 H 4.431263 4.800213 4.800423 0.000000 35 H 2.815091 7.094822 4.787317 3.515945 0.000000 36 H 7.816929 8.576746 8.518475 5.223554 5.213508 37 H 9.067439 8.099145 9.157051 5.587346 6.807468 38 H 10.965978 8.792038 10.750367 6.966398 8.935938 39 H 9.402333 7.103708 9.315582 4.983199 8.066810 40 H 7.092598 6.250512 7.429358 2.741481 5.604389 41 H 3.370408 5.085973 3.914686 3.164258 4.529053 42 H 3.392301 7.889207 4.569548 6.930113 6.067436 43 H 2.136292 7.998554 4.032737 6.554395 4.565068 44 H 2.767140 5.160415 2.733425 3.624313 2.602103 45 H 4.082676 4.580757 3.813210 2.537298 3.037169 46 H 4.264730 7.234185 6.100459 2.667847 3.062576 47 H 4.444882 8.479131 6.765194 3.926555 2.525892 48 H 3.092636 7.761368 5.618169 3.760956 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330692 0.000000 38 H 4.731062 2.467685 0.000000 39 H 6.296364 4.959977 4.299968 0.000000 40 H 4.746895 4.296869 4.960465 2.483232 0.000000 41 H 8.201898 8.750064 10.023949 7.303540 5.426850 42 H 11.083774 12.180190 13.848248 11.548121 9.482407 43 H 9.694190 11.091176 13.061197 11.509659 9.208912 44 H 6.000173 7.019903 8.977156 8.266838 6.085968 45 H 4.753048 5.404520 7.238531 6.642406 4.578407 46 H 5.824976 6.874998 8.440402 6.319695 3.974558 47 H 5.436453 7.019719 8.906536 7.510935 5.109187 48 H 6.733810 8.116925 9.917213 8.031450 5.642516 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423695 5.905330 4.471886 0.000000 45 H 4.544731 7.154062 6.047141 1.775763 0.000000 46 H 3.528986 6.471835 6.104905 4.763981 4.384985 47 H 4.924667 6.946392 6.032912 4.946429 4.832067 48 H 3.565935 5.209303 4.607589 4.432733 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344376 0.0740784 0.0661354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9359916627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8816449033 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002240 0.000007319 -0.000028074 2 9 0.000002197 0.000000910 -0.000004331 3 9 0.000007258 -0.000000173 -0.000003848 4 8 0.000002575 0.000005712 -0.000012222 5 7 0.000004695 0.000002342 0.000001548 6 7 -0.000001320 0.000003435 -0.000003991 7 7 0.000005657 0.000004060 0.000001178 8 7 -0.000005749 0.000011318 0.000003747 9 7 0.035488841 -0.020800728 0.031763308 10 6 -0.000003290 0.000001215 -0.000000887 11 6 -0.000004181 -0.000003161 0.000004416 12 6 -0.000005610 -0.000003582 0.000002029 13 6 -0.000002048 -0.000009248 0.000001780 14 6 0.000001410 -0.000005237 0.000000347 15 6 -0.000000387 0.000004251 -0.000003511 16 6 -0.000024066 0.000007011 -0.000000593 17 6 0.000028087 -0.000008531 -0.000005676 18 6 -0.000042084 0.000008319 -0.000007015 19 6 -0.034532315 0.020243870 -0.030908775 20 6 0.000093130 -0.000049095 0.000083834 21 6 -0.000078576 0.000053661 -0.000152609 22 6 0.000461192 -0.000213772 -0.000206587 23 6 -0.001132932 0.000663546 -0.001017837 24 6 -0.000087455 -0.000008819 0.000546406 25 6 -0.000145359 0.000075973 -0.000052358 26 6 0.000003259 0.000000781 0.000002649 27 6 -0.000000316 0.000002229 -0.000000894 28 6 -0.000005971 0.000002322 0.000004201 29 6 0.000002202 -0.000000046 -0.000000454 30 6 -0.000000403 0.000000365 0.000000148 31 6 -0.000001887 -0.000000146 0.000001175 32 1 -0.000001022 0.000001199 0.000001166 33 1 -0.000000905 -0.000000074 0.000000710 34 1 -0.000005806 -0.000005922 0.000014264 35 1 0.000002176 0.000000933 0.000000852 36 1 0.000003220 -0.000001836 -0.000003917 37 1 -0.000013586 0.000006930 -0.000014442 38 1 -0.000011174 0.000002347 0.000018192 39 1 0.000014686 -0.000004116 -0.000013656 40 1 -0.000014661 0.000006914 -0.000006583 41 1 -0.000000061 0.000000514 0.000001767 42 1 0.000000870 0.000000613 -0.000000005 43 1 0.000000195 -0.000000178 -0.000000378 44 1 0.000000160 -0.000000202 -0.000000829 45 1 -0.000002277 -0.000001867 -0.000001665 46 1 0.000000989 -0.000000278 0.000000684 47 1 0.000001322 0.000000506 0.000000534 48 1 0.000001563 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488841 RMS 0.006045049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971610 RMS 0.003224575 Search for a local minimum. Step number 282 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24381 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05211 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86052 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91491 -0.00001 0.00000 -0.00001 -0.00001 1.91490 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91641 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15494 -0.00001 0.00000 -0.00001 -0.00001 2.15493 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11203 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20942 0.00001 0.00000 0.00001 0.00001 2.20943 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11744 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10782 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09205 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14035 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10450 0.00000 0.00000 0.00000 0.00000 -3.10450 D5 1.18997 0.00000 0.00000 0.00000 0.00000 1.18997 D6 -0.92811 0.00000 0.00000 0.00000 0.00000 -0.92811 D7 -3.03160 -0.00000 0.00000 -0.00000 -0.00000 -3.03160 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03824 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10631 -0.00000 0.00000 -0.00000 -0.00000 0.10631 D14 -1.58748 0.00000 0.00000 0.00000 0.00000 -1.58748 D15 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 D16 0.50328 0.00000 0.00000 0.00000 0.00000 0.50328 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71536 0.00000 0.00000 0.00000 0.00000 -0.71535 D19 -2.76762 -0.00000 0.00000 -0.00000 -0.00000 -2.76762 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13241 0.00000 0.00000 0.00000 0.00000 3.13242 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15160 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99817 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08682 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08388 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.33734 0.00000 0.00000 0.00000 0.00000 2.33735 D64 -0.80200 0.00001 0.00000 0.00000 0.00000 -0.80200 D65 -1.81411 0.00000 0.00000 0.00000 0.00000 -1.81410 D66 1.32973 0.00000 0.00000 0.00000 0.00000 1.32974 D67 0.27478 0.00000 0.00000 0.00000 0.00000 0.27478 D68 -2.86456 0.00000 0.00000 0.00000 0.00000 -2.86456 D69 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01430 D70 3.14136 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84780 -0.00000 0.00000 -0.00000 -0.00000 2.84780 D74 -0.29326 -0.00000 0.00000 -0.00000 -0.00000 -0.29326 D75 -0.30852 -0.00000 0.00000 -0.00000 -0.00000 -0.30852 D76 2.83361 -0.00000 0.00000 -0.00000 -0.00000 2.83361 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13194 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D87 -3.11086 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02882 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998621 7.961446 6.676170 2 9 0 -2.063459 10.764882 2.812538 3 9 0 2.428235 9.543245 0.019249 4 8 0 1.046967 8.399183 4.456060 5 7 0 1.089081 11.116110 5.117330 6 7 0 2.051911 10.814303 6.012226 7 7 0 2.795817 12.356022 4.528699 8 7 0 -0.522875 7.365360 6.468882 9 7 0 3.817018 4.333056 11.959055 10 6 0 3.049057 11.585916 5.618043 11 6 0 1.553811 12.025663 4.237479 12 6 0 -0.156094 10.396479 5.119014 13 6 0 -0.093884 9.161979 4.175698 14 6 0 -1.386364 8.299361 4.349996 15 6 0 -1.354691 7.073319 3.430536 16 6 0 -1.512005 7.858338 5.779726 17 6 0 -2.203641 7.295091 8.043854 18 6 0 -0.885667 7.047322 7.757141 19 6 0 3.019062 4.800948 11.244661 20 6 0 0.115689 6.480933 8.667264 21 6 0 -0.087072 6.463941 10.054391 22 6 0 0.859731 5.912120 10.902544 23 6 0 2.039410 5.370904 10.372210 24 6 0 2.257313 5.393693 8.988264 25 6 0 1.301946 5.944571 8.147716 26 6 0 0.035661 9.647532 2.741057 27 6 0 1.180305 9.352428 2.001365 28 6 0 1.317475 9.841323 0.709610 29 6 0 0.344456 10.630267 0.110870 30 6 0 -0.802626 10.932323 0.838844 31 6 0 -0.936574 10.440286 2.127843 32 1 0 3.994470 11.597886 6.142333 33 1 0 0.957906 12.408704 3.420987 34 1 0 0.910593 8.008180 5.338607 35 1 0 -2.250806 8.921440 4.100341 36 1 0 -2.742089 7.099272 8.960289 37 1 0 -0.983832 6.906157 10.478085 38 1 0 0.701676 5.903988 11.976252 39 1 0 3.173820 4.977157 8.582733 40 1 0 1.462664 5.959743 7.075019 41 1 0 1.962968 8.752292 2.448741 42 1 0 0.488949 10.996990 -0.899645 43 1 0 -1.595662 11.544304 0.421828 44 1 0 -0.966037 11.065675 4.823232 45 1 0 -0.324559 10.071648 6.147524 46 1 0 -0.461561 6.479601 3.636254 47 1 0 -2.238206 6.448401 3.586506 48 1 0 -1.329024 7.383232 2.382537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864302 0.000000 3 F 8.733123 5.428644 0.000000 4 O 4.635437 4.239393 4.785611 0.000000 5 N 5.393626 3.920961 5.500696 2.796559 0.000000 6 N 5.838449 5.213129 6.137831 3.043743 1.348691 7 N 7.582838 5.393468 5.327473 4.326700 2.190163 8 N 2.554918 5.224845 7.419568 2.754024 4.300375 9 N 9.355588 12.633574 13.100907 8.972263 10.013025 10 C 7.129573 5.889208 5.992030 3.938761 2.076761 11 C 6.571888 4.087135 4.971969 3.668246 1.348109 12 C 4.053897 3.015559 5.780516 2.424057 1.438170 13 C 4.016358 2.882140 4.876732 1.400715 2.470770 14 C 2.850376 2.983460 5.903709 2.437686 3.827624 15 C 3.745052 3.809451 5.661090 2.928750 5.016120 16 C 1.739043 4.190025 7.179658 2.931372 4.221078 17 C 1.716562 6.278994 9.534293 4.965655 5.831531 18 C 2.543363 6.297345 8.779895 4.057061 5.236724 19 C 8.189773 11.510919 12.200342 7.932311 9.008346 20 C 3.981872 7.574874 9.461172 4.720296 5.918986 21 C 4.704468 8.651511 10.794116 6.030962 6.884808 22 C 6.078558 9.876363 11.579783 6.912141 7.784781 23 C 6.764125 10.152694 11.168859 6.719840 7.843742 24 C 6.289991 9.255179 9.883887 5.571246 7.006779 25 C 4.972737 7.938859 8.960522 4.440547 5.997781 26 C 5.247368 2.379052 3.625399 2.349968 2.985479 27 C 6.422776 3.629743 2.350005 2.636662 3.581638 28 C 7.600161 4.087296 1.341356 4.023534 4.594043 29 C 7.835938 3.621490 2.352051 4.934768 5.084796 30 C 6.908175 2.348022 3.611057 4.787697 4.681642 31 C 5.575299 1.357955 4.070969 3.677109 3.673832 32 H 7.900126 6.962753 6.645810 4.665082 3.118336 33 H 6.784425 3.492994 4.684500 4.141928 2.136723 34 H 4.131975 4.777596 5.740665 0.974869 3.120905 35 H 2.848809 2.256505 6.239822 3.357766 4.123796 36 H 2.454863 7.189720 10.613550 6.027835 6.751384 37 H 4.430301 8.649622 11.312987 6.528250 7.124491 38 H 6.783524 10.735358 12.617254 7.930858 8.623289 39 H 7.116179 9.706802 9.733361 5.767425 7.351319 40 H 4.906013 7.327459 7.972308 3.603140 5.528131 41 H 6.566122 4.516081 2.597019 2.234519 3.670515 42 H 8.875282 4.510982 2.592020 5.978592 6.048002 43 H 7.343157 2.557700 4.511990 5.757630 5.425766 44 H 4.147410 2.310346 6.075946 3.361128 2.076668 45 H 3.447176 3.824458 6.738905 2.745774 2.037298 46 H 4.227721 4.648465 5.551537 2.575371 5.108355 47 H 3.523287 4.388801 6.639206 3.918422 5.933107 48 H 4.642970 3.487099 4.936373 3.313154 5.221178 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328195 6.299583 0.000000 9 N 8.971452 10.982761 7.627027 0.000000 10 C 1.321009 1.357890 5.594258 9.664480 0.000000 11 C 2.205725 1.317773 5.568682 11.131984 2.082089 12 C 2.418199 3.591943 3.338316 9.966789 3.454964 13 C 3.272223 4.321677 2.944583 9.959634 4.223021 14 C 4.572710 5.829157 2.471365 10.035165 5.664128 15 C 5.680231 6.807322 3.163661 10.343658 6.673958 16 C 4.636084 6.352288 1.302436 8.888768 5.892729 17 C 5.884054 7.934981 2.304441 7.768577 7.203233 18 C 5.085690 7.222082 1.375638 6.865754 6.376255 19 C 8.029583 10.111041 6.475307 1.168766 8.814507 20 C 5.438408 7.669907 2.454151 5.398991 6.630479 21 C 6.311893 8.576767 3.722681 4.838423 7.466666 22 C 7.026230 9.268128 4.866299 3.514997 8.056740 23 C 6.974254 9.138416 5.077316 2.599057 7.889732 24 C 6.187246 8.285635 4.238420 3.518982 7.094285 25 C 5.370015 7.512366 2.857814 4.842404 6.424673 26 C 4.015864 4.260287 4.406467 11.292201 4.595099 27 C 4.357038 4.244865 5.177641 11.458706 4.643390 28 C 5.440939 4.805689 6.533490 12.772577 5.489508 29 C 6.146159 5.338971 7.199736 13.859764 6.209435 30 C 5.909839 5.347031 6.670743 13.731371 6.172794 31 C 4.915217 4.833724 5.335816 12.511899 5.420259 32 H 2.098682 2.148337 6.198978 9.308250 1.081124 33 H 3.233184 2.146560 6.075994 12.095009 3.142761 34 H 3.103336 4.807676 1.935348 8.110744 4.177476 35 H 5.074604 6.119497 3.319204 10.937603 6.123022 36 H 6.743513 8.828410 3.347062 7.724406 8.052202 37 H 6.665826 8.909656 4.061657 5.644668 7.860301 38 H 7.842444 10.073739 5.828058 3.489051 8.844282 39 H 6.475991 8.427677 4.882360 3.496873 7.244353 40 H 5.004347 7.012377 2.507095 5.660645 6.024387 41 H 4.118036 4.243434 4.925904 10.649565 4.387880 42 H 7.088736 6.052729 8.276938 14.860357 7.027179 43 H 6.714927 6.067155 7.428412 14.642637 6.969634 44 H 3.253445 3.987893 4.073928 10.914475 4.125937 45 H 2.493482 4.192339 2.732507 9.157401 3.735591 46 H 5.545487 6.777853 2.968519 9.601193 6.505873 47 H 6.584096 7.818510 3.477249 10.547038 7.646983 48 H 6.031385 6.808007 4.165142 11.291370 6.877401 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304452 1.554897 0.000000 14 C 4.747907 2.550070 1.563648 0.000000 15 C 5.799677 3.915480 2.550961 1.532837 0.000000 16 C 5.398551 2.952489 2.506682 1.501471 2.481874 17 C 7.140396 4.729243 4.785287 3.914215 4.696020 18 C 6.566808 4.325372 4.233844 3.664278 4.352031 19 C 10.170747 8.883419 8.870134 8.898488 9.238720 20 C 7.241217 5.291072 5.235083 4.919516 5.471404 21 C 8.213508 6.310908 6.468267 6.131643 6.771533 22 C 9.070846 7.388544 7.531363 7.326646 7.879274 23 C 9.064026 7.594255 7.570995 7.521891 7.912331 24 C 8.188279 6.769305 6.548962 6.575167 6.837840 25 C 7.234161 5.578387 5.298772 5.214856 5.530243 26 C 3.193676 2.500474 1.520111 2.535431 3.005833 27 C 3.505125 3.549048 2.527361 3.634943 3.696359 28 C 4.156087 4.682141 3.803578 4.789656 4.712298 29 C 4.520904 5.038523 4.344058 5.138001 5.153558 30 C 4.277722 4.361765 3.843310 4.427351 4.681192 31 C 3.628498 3.091629 2.556932 3.118306 3.634322 32 H 3.125424 4.440466 5.149362 6.560954 7.512594 33 H 1.080964 2.858906 3.495293 4.821344 5.815026 34 H 4.215019 2.624883 1.921610 2.517568 3.105836 35 H 4.912242 2.757037 2.171601 1.093879 2.160373 36 H 8.064058 5.684570 5.844661 4.953080 5.701203 37 H 8.461332 6.448809 6.752838 6.297342 7.059279 38 H 9.904022 8.242569 8.490940 8.261809 8.867088 39 H 8.437245 7.242563 6.900187 7.053253 7.172618 40 H 6.697412 5.111844 4.591647 4.584378 4.739177 41 H 3.752593 3.784724 2.716775 3.877879 3.845742 42 H 5.346226 6.082840 5.428265 6.192958 6.127370 43 H 4.970924 5.045139 4.692798 5.099409 5.394451 44 H 2.759406 1.091476 2.191805 2.837802 4.246123 45 H 3.315830 1.091663 2.183760 2.738528 4.175305 46 H 5.931442 4.199264 2.760677 2.162456 1.092018 47 H 6.775619 4.719225 3.508385 2.175914 1.093365 48 H 5.770937 4.236004 2.811572 2.171055 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227154 1.371367 0.000000 19 C 7.729406 6.613815 5.697009 0.000000 20 C 3.589499 2.535899 1.466913 4.230237 0.000000 21 C 4.716729 3.035281 2.501088 3.718919 1.401971 22 C 5.971278 4.412365 3.772089 2.452439 2.423556 23 C 6.315915 5.208380 4.266737 1.430294 2.799948 24 C 5.529642 4.940378 3.758787 2.454168 2.423156 25 C 4.145865 3.758169 2.480778 3.721214 1.401720 26 C 3.850973 6.218369 5.724600 10.232368 6.719649 27 C 4.874100 7.224638 6.535344 10.465922 7.335741 28 C 6.135492 8.524827 7.894807 11.802037 8.721282 29 C 6.577687 8.974878 8.533239 12.848961 9.512159 30 C 5.862160 8.191732 7.934921 12.668074 9.052201 31 C 4.509304 6.818863 6.572959 11.426529 7.716719 32 H 6.666106 7.781157 6.865201 8.554739 6.899524 33 H 5.689459 7.583885 7.137606 11.105684 7.960604 34 H 2.466986 4.186324 3.162137 7.043682 3.747574 35 H 2.120460 4.265974 4.329909 9.787303 5.693256 36 H 3.493604 1.080798 2.212818 6.609956 2.938555 37 H 4.822882 2.750397 2.726370 4.587233 2.160748 38 H 6.864168 5.083285 4.650566 2.668745 3.409641 39 H 6.173735 5.880501 4.631050 2.672240 3.408908 40 H 3.759135 4.020396 2.676337 4.599033 2.149703 41 H 4.895922 7.126665 6.261051 9.700344 6.873248 42 H 7.646499 10.046903 9.614020 13.866383 10.585831 43 H 6.503877 8.747613 8.633294 13.561057 9.826172 44 H 3.391161 5.110907 4.976087 9.816445 6.080014 45 H 2.538512 3.851789 3.471636 8.058591 4.408644 46 H 2.756596 4.809033 4.181374 8.533492 5.064018 47 H 2.706566 4.537183 4.425185 9.433998 5.599640 48 H 3.435128 5.729157 5.403312 10.203495 6.511462 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411983 1.402074 0.000000 24 C 2.788942 2.426205 1.401181 0.000000 25 C 2.415476 2.790284 2.412741 1.386619 0.000000 26 C 7.977165 9.013449 8.974356 7.877721 6.674381 27 C 8.648747 9.548271 9.309224 8.102363 7.028935 28 C 10.035157 10.933621 10.671067 9.444618 8.397043 29 C 10.789721 11.789260 11.654564 10.482788 9.352189 30 C 10.266682 11.368550 11.397001 10.317592 9.095412 31 C 8.908598 10.036253 10.125448 9.095844 7.839725 32 H 7.636790 8.050723 7.777495 7.043370 6.575046 33 H 8.968513 9.909033 9.950869 9.049498 8.015320 34 H 5.061484 5.945876 5.793670 4.687131 3.507525 35 H 6.794981 8.062346 8.387408 7.527279 6.153458 36 H 2.941058 4.260845 5.276695 5.282406 4.283437 37 H 1.085932 2.137054 3.392374 3.874549 3.402946 38 H 2.151562 1.085309 2.155611 3.407122 3.875520 39 H 3.874238 3.407446 2.155030 1.085331 2.151521 40 H 3.395961 3.875015 3.398652 2.147646 1.084776 41 H 8.202751 8.986128 8.615161 7.357458 6.387376 42 H 11.868918 12.856323 12.692970 11.501947 10.394356 43 H 10.994189 12.148904 12.261106 11.227612 9.972086 44 H 7.022361 8.176221 8.500253 7.740082 6.513191 45 H 5.323115 6.427630 6.747838 6.051374 4.866113 46 H 6.429072 7.407214 7.270294 6.100449 4.873346 47 H 6.816242 7.962991 8.093502 7.106412 5.795788 48 H 7.825911 8.918820 8.901162 7.775327 6.498388 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387847 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396938 1.386205 32 H 5.571779 5.487187 6.306052 7.115998 7.182068 33 H 2.989467 3.377220 3.751307 3.807366 3.456391 34 H 3.193783 3.607899 4.995356 5.875805 5.633259 35 H 2.757317 4.045241 5.007581 5.056812 4.096125 36 H 7.272439 8.299910 9.595447 10.015333 9.187582 37 H 8.271403 9.084190 10.456304 11.095606 10.447862 38 H 9.987318 10.564998 11.950691 12.777034 12.312146 39 H 8.110834 8.150552 9.438866 10.570497 10.547225 40 H 5.866801 6.109992 7.456954 8.459524 8.291440 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711085 3.937631 4.861620 4.910532 3.989967 45 H 3.451616 4.469064 5.685089 6.099248 5.399204 46 H 3.329324 3.690762 4.799103 5.505091 5.269589 47 H 4.014934 4.757338 5.694850 6.019817 5.451247 48 H 2.667950 3.212437 3.980559 4.301655 3.905909 31 32 33 34 35 31 C 0.000000 32 H 6.463076 0.000000 33 H 3.022572 4.157387 0.000000 34 H 4.431272 4.800235 4.800429 0.000000 35 H 2.815110 7.094827 4.787313 3.515934 0.000000 36 H 7.816941 8.576691 8.518445 5.223484 5.213516 37 H 9.067460 8.099046 9.157019 5.587265 6.807511 38 H 10.965993 8.791904 10.750328 6.966319 8.936003 39 H 9.402484 7.103737 9.315675 4.983337 8.066956 40 H 7.092683 6.250488 7.429390 2.741533 5.604482 41 H 3.370407 5.085964 3.914685 3.164257 4.529049 42 H 3.392303 7.889182 4.569542 6.930119 6.067455 43 H 2.136292 7.998539 4.032723 6.554404 4.565094 44 H 2.767146 5.160417 2.733418 3.624311 2.602104 45 H 4.082682 4.580769 3.813208 2.537291 3.037164 46 H 4.264735 7.234189 6.100450 2.667840 3.062573 47 H 4.444894 8.479133 6.765186 3.926539 2.525887 48 H 3.092647 7.761376 5.618166 3.760957 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.330766 0.000000 38 H 4.731200 2.467748 0.000000 39 H 6.296341 4.959785 4.299591 0.000000 40 H 4.746864 4.296730 4.960271 2.483291 0.000000 41 H 8.201847 8.749983 10.023830 7.303675 5.426885 42 H 11.083776 12.180177 13.848199 11.548264 9.482470 43 H 9.694221 11.091215 13.061227 11.509811 9.208998 44 H 6.000163 7.019920 8.977192 8.266942 6.086023 45 H 4.753011 5.404510 7.238550 6.642495 4.578447 46 H 5.824959 6.874981 8.440380 6.319888 3.974670 47 H 5.436457 7.019747 8.906577 7.511116 5.109300 48 H 6.733811 8.116936 9.917221 8.031640 5.642626 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423689 5.905338 4.471898 0.000000 45 H 4.544720 7.154065 6.047150 1.775763 0.000000 46 H 3.528974 6.471835 6.104911 4.763978 4.384980 47 H 4.924661 6.946408 6.032933 4.946425 4.832057 48 H 3.565938 5.209317 4.607602 4.432735 4.734095 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342909 0.0740243 0.0660827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0496926866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9953268748 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 -0.000008448 0.000005043 2 9 -0.000000662 -0.000000978 0.000000632 3 9 -0.000000610 0.000001495 0.000001881 4 8 -0.000002002 -0.000004612 0.000001979 5 7 -0.000002371 -0.000000152 0.000000539 6 7 -0.000000169 -0.000001352 0.000000905 7 7 -0.000002862 -0.000000028 0.000000871 8 7 0.000002085 -0.000001466 -0.000000635 9 7 -0.009858429 0.005779702 -0.008823764 10 6 -0.000000413 0.000000741 0.000001442 11 6 -0.000000441 0.000002433 0.000000209 12 6 0.000000656 0.000000296 0.000000176 13 6 0.000002566 0.000000140 -0.000000572 14 6 -0.000000159 -0.000001672 -0.000002239 15 6 -0.000002244 -0.000001389 -0.000000353 16 6 0.000007802 -0.000001458 -0.000000072 17 6 -0.000007294 0.000003777 0.000001435 18 6 0.000011281 -0.000004621 0.000000886 19 6 0.009591949 -0.005623596 0.008587619 20 6 -0.000025849 0.000014114 -0.000023433 21 6 0.000019729 -0.000018610 0.000041663 22 6 -0.000128757 0.000059417 0.000057333 23 6 0.000314384 -0.000184271 0.000283027 24 6 0.000024387 0.000002779 -0.000151468 25 6 0.000042163 -0.000017518 0.000014948 26 6 0.000000022 0.000000281 -0.000000574 27 6 0.000000989 0.000000264 0.000000691 28 6 0.000002723 0.000000302 -0.000000682 29 6 0.000000294 0.000000552 0.000000339 30 6 0.000000653 -0.000000105 -0.000000176 31 6 0.000000739 -0.000000356 -0.000000644 32 1 -0.000001257 0.000001169 0.000001250 33 1 -0.000000747 0.000000571 0.000000480 34 1 0.000003263 0.000004816 -0.000002334 35 1 0.000001638 0.000002360 0.000000997 36 1 -0.000001427 -0.000000450 0.000000064 37 1 0.000002525 -0.000003595 0.000003476 38 1 0.000001940 -0.000001292 -0.000005213 39 1 -0.000003598 0.000002120 0.000004368 40 1 0.000004473 -0.000002090 0.000001947 41 1 0.000000961 0.000000902 0.000000099 42 1 0.000000861 0.000000556 0.000000311 43 1 0.000000377 -0.000000232 -0.000000228 44 1 -0.000000557 -0.000000592 -0.000001242 45 1 -0.000001085 0.000001126 0.000000557 46 1 0.000001145 -0.000000139 -0.000000532 47 1 0.000001049 -0.000000941 -0.000001382 48 1 0.000001286 0.000000049 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858429 RMS 0.001679320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437758 RMS 0.000895790 Search for a local minimum. Step number 283 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313803 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24380 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05211 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86052 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85835 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91490 0.00000 0.00000 0.00001 0.00001 1.91491 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89024 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A33 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15493 0.00000 0.00000 0.00001 0.00001 2.15494 A42 1.92693 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20943 -0.00000 0.00000 -0.00001 -0.00001 2.20942 A48 2.11744 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10782 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09205 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10450 -0.00000 0.00000 -0.00000 -0.00000 -3.10450 D5 1.18997 -0.00000 0.00000 -0.00001 -0.00001 1.18996 D6 -0.92811 -0.00000 0.00000 -0.00001 -0.00001 -0.92812 D7 -3.03160 -0.00000 0.00000 -0.00001 -0.00001 -3.03161 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03823 D13 0.10631 0.00000 0.00000 0.00000 0.00000 0.10631 D14 -1.58748 0.00000 0.00000 0.00000 0.00000 -1.58748 D15 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 D16 0.50328 0.00000 0.00000 0.00000 0.00000 0.50329 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71535 0.00000 0.00000 0.00000 0.00000 -0.71535 D19 -2.76762 0.00000 0.00000 0.00000 0.00000 -2.76762 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 0.00000 0.00000 0.00000 0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06775 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15160 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03669 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99818 D55 3.09742 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08681 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08388 -0.00000 0.00000 -0.00000 -0.00000 3.08388 D61 -1.10006 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99889 0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.33735 0.00000 0.00000 0.00001 0.00001 2.33736 D64 -0.80200 0.00000 0.00000 0.00001 0.00001 -0.80199 D65 -1.81410 0.00000 0.00000 0.00001 0.00001 -1.81409 D66 1.32974 0.00000 0.00000 0.00001 0.00001 1.32975 D67 0.27478 0.00000 0.00000 0.00001 0.00001 0.27480 D68 -2.86456 0.00000 0.00000 0.00001 0.00001 -2.86455 D69 -0.01430 0.00000 0.00000 0.00000 0.00000 -0.01429 D70 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03168 D73 2.84780 0.00000 0.00000 0.00002 0.00002 2.84781 D74 -0.29326 0.00000 0.00000 0.00002 0.00002 -0.29324 D75 -0.30852 0.00000 0.00000 0.00002 0.00002 -0.30851 D76 2.83361 0.00000 0.00000 0.00002 0.00002 2.83362 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13734 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11086 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00307 0.00000 0.00000 0.00000 0.00000 0.00308 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033043 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998074 7.960974 6.676781 2 9 0 -2.063384 10.764496 2.813137 3 9 0 2.428130 9.543184 0.019420 4 8 0 1.047345 8.399003 4.456355 5 7 0 1.089338 11.115924 5.117638 6 7 0 2.052261 10.814164 6.012452 7 7 0 2.795946 12.355942 4.528876 8 7 0 -0.522296 7.365058 6.469316 9 7 0 3.799533 4.343872 11.942548 10 6 0 3.049326 11.585841 5.618193 11 6 0 1.553938 12.025514 4.237756 12 6 0 -0.155789 10.396217 5.119425 13 6 0 -0.093582 9.161726 4.176096 14 6 0 -1.385996 8.299024 4.350500 15 6 0 -1.354325 7.072989 3.431028 16 6 0 -1.511499 7.857976 5.780235 17 6 0 -2.202977 7.294666 8.044402 18 6 0 -0.885000 7.046989 7.757590 19 6 0 3.019576 4.801133 11.244375 20 6 0 0.116429 6.480668 8.667624 21 6 0 -0.086312 6.463656 10.054828 22 6 0 0.860475 5.911939 10.902942 23 6 0 2.040320 5.370752 10.372425 24 6 0 2.258199 5.393577 8.988272 25 6 0 1.302737 5.944393 8.147913 26 6 0 0.035805 9.647292 2.741447 27 6 0 1.180401 9.352268 2.001648 28 6 0 1.317418 9.841181 0.709884 29 6 0 0.344288 10.630064 0.111240 30 6 0 -0.802746 10.932038 0.839322 31 6 0 -0.936540 10.439983 2.128330 32 1 0 3.994783 11.597863 6.142402 33 1 0 0.957942 12.408528 3.421317 34 1 0 0.911083 8.007994 5.338908 35 1 0 -2.250496 8.921054 4.100921 36 1 0 -2.741356 7.098803 8.960871 37 1 0 -0.983089 6.905802 10.478546 38 1 0 0.702469 5.903779 11.976647 39 1 0 3.174699 4.977126 8.582665 40 1 0 1.463353 5.959619 7.075204 41 1 0 1.963147 8.752183 2.448947 42 1 0 0.488662 10.996803 -0.899286 43 1 0 -1.595863 11.543968 0.422384 44 1 0 -0.965801 11.065363 4.823716 45 1 0 -0.324144 10.071372 6.147949 46 1 0 -0.461142 6.479323 3.636669 47 1 0 -2.237789 6.448015 3.587065 48 1 0 -1.328761 7.382914 2.383032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864269 0.000000 3 F 8.733128 5.428642 0.000000 4 O 4.635469 4.239381 4.785615 0.000000 5 N 5.393660 3.920954 5.500700 2.796554 0.000000 6 N 5.838485 5.213120 6.137842 3.043731 1.348693 7 N 7.582869 5.393473 5.327484 4.326688 2.190160 8 N 2.554923 5.224822 7.419596 2.754057 4.300394 9 N 9.328408 12.607313 13.079548 8.947721 9.989256 10 C 7.129609 5.889206 5.992043 3.938748 2.076760 11 C 6.571920 4.087141 4.971974 3.668243 1.348110 12 C 4.053930 3.015545 5.780515 2.424058 1.438166 13 C 4.016379 2.882125 4.876730 1.400716 2.470767 14 C 2.850378 2.983436 5.903706 2.437694 3.827624 15 C 3.745042 3.809432 5.661086 2.928758 5.016120 16 C 1.739054 4.190000 7.179665 2.931390 4.221091 17 C 1.716548 6.278960 9.534324 4.965706 5.831578 18 C 2.543345 6.297306 8.779926 4.057099 5.236753 19 C 8.188994 11.510167 12.199855 7.931682 9.007736 20 C 3.981820 7.574812 9.461205 4.720318 5.918999 21 C 4.704416 8.651481 10.794226 6.031057 6.884881 22 C 6.078436 9.876295 11.579919 6.912228 7.784830 23 C 6.764056 10.152620 11.168899 6.719836 7.843733 24 C 6.289906 9.255005 9.883745 5.571088 7.006660 25 C 4.972706 7.938765 8.960480 4.440488 5.997736 26 C 5.247375 2.379050 3.625395 2.349968 2.985481 27 C 6.422789 3.629744 2.350001 2.636666 3.581643 28 C 7.600164 4.087297 1.341352 4.023538 4.594049 29 C 7.835927 3.621492 2.352049 4.934769 5.084799 30 C 6.908155 2.348026 3.611055 4.787696 4.681644 31 C 5.575285 1.357956 4.070965 3.677104 3.673832 32 H 7.900163 6.962750 6.645827 4.665068 3.118336 33 H 6.784455 3.493012 4.684501 4.141930 2.136725 34 H 4.132024 4.777580 5.740661 0.974861 3.120891 35 H 2.848803 2.256474 6.239811 3.357771 4.123792 36 H 2.454855 7.189686 10.613583 6.027889 6.751438 37 H 4.430234 8.649569 11.313068 6.528331 7.124564 38 H 6.783410 10.735288 12.617387 7.930944 8.623348 39 H 7.116100 9.706627 9.733212 5.767263 7.351189 40 H 4.905965 7.327340 7.972252 3.603058 5.528058 41 H 6.566148 4.516081 2.597015 2.234529 3.670521 42 H 8.875267 4.510985 2.592019 5.978593 6.048006 43 H 7.343127 2.557705 4.511988 5.757627 5.425766 44 H 4.147434 2.310332 6.075940 3.361128 2.076666 45 H 3.447222 3.824441 6.738907 2.745777 2.037293 46 H 4.227718 4.648450 5.551542 2.575381 5.108358 47 H 3.523269 4.388779 6.639198 3.918433 5.933110 48 H 4.642956 3.487084 4.936361 3.313153 5.221172 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328210 6.299600 0.000000 9 N 8.948949 10.961888 7.600134 0.000000 10 C 1.321009 1.357891 5.594275 9.643983 0.000000 11 C 2.205730 1.317770 5.568704 11.109192 2.082092 12 C 2.418194 3.591937 3.338331 9.941351 3.454959 13 C 3.272216 4.321672 2.944600 9.934075 4.223014 14 C 4.572705 5.829155 2.471367 10.008603 5.664124 15 C 5.680226 6.807320 3.163664 10.317766 6.673954 16 C 4.636093 6.352298 1.302430 8.861721 5.892738 17 C 5.884109 7.935029 2.304461 7.741631 7.203289 18 C 5.085727 7.222115 1.375635 6.838535 6.376294 19 C 8.029026 10.110543 6.474547 1.142307 8.814027 20 C 5.438435 7.669934 2.454114 5.371804 6.630514 21 C 6.311990 8.576864 3.722701 4.812147 7.466775 22 C 7.026312 9.268222 4.866277 3.489653 8.056849 23 C 6.974255 9.138431 5.077255 2.571886 7.889750 24 C 6.187138 8.285524 4.238281 3.493614 7.094184 25 C 5.369977 7.512327 2.857748 4.816110 6.424640 26 C 4.015864 4.260290 4.406482 11.267306 4.595101 27 C 4.357044 4.244870 5.177668 11.435269 4.643396 28 C 5.440948 4.805702 6.533513 12.749669 5.489521 29 C 6.146167 5.338988 7.199748 13.835996 6.209450 30 C 5.909843 5.347046 6.670745 13.706442 6.172806 31 C 4.915216 4.833733 5.335815 12.486466 5.420264 32 H 2.098682 2.148339 6.198994 9.289791 1.081124 33 H 3.233189 2.146558 6.076018 12.071648 3.142764 34 H 3.103311 4.807651 1.935399 8.085605 4.177448 35 H 5.074597 6.119492 3.319201 10.910755 6.123016 36 H 6.743578 8.828466 3.347083 7.698264 8.052268 37 H 6.665931 8.909754 4.061671 5.619632 7.860418 38 H 7.842540 10.073845 5.828043 3.467892 8.844406 39 H 6.475869 8.427549 4.882237 3.475664 7.244234 40 H 5.004284 7.012313 2.507022 5.635550 6.024331 41 H 4.118043 4.243435 4.925943 10.627041 4.387884 42 H 7.088746 6.052748 8.276950 14.836983 7.027197 43 H 6.714930 6.067172 7.428406 14.617314 6.969646 44 H 3.253443 3.987890 4.073936 10.888738 4.125935 45 H 2.493472 4.192329 2.732522 9.131612 3.735581 46 H 5.545483 6.777854 2.968528 9.576071 6.505870 47 H 6.584094 7.818510 3.477248 10.520968 7.646981 48 H 6.031375 6.808001 4.165144 11.265857 6.877392 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304453 1.554898 0.000000 14 C 4.747911 2.550074 1.563651 0.000000 15 C 5.799682 3.915484 2.550964 1.532838 0.000000 16 C 5.398567 2.952505 2.506694 1.501471 2.481870 17 C 7.140441 4.729280 4.785317 3.914219 4.696017 18 C 6.566838 4.325389 4.233858 3.664267 4.352020 19 C 10.170177 8.882731 8.869447 8.897743 9.238004 20 C 7.241235 5.291062 5.235074 4.919478 5.471371 21 C 8.213587 6.310948 6.468317 6.131649 6.771549 22 C 9.070910 7.388546 7.531388 7.326617 7.879269 23 C 9.064028 7.594221 7.570965 7.521836 7.912283 24 C 8.188161 6.769174 6.548805 6.575006 6.837668 25 C 7.234118 5.578331 5.298704 5.214779 5.530163 26 C 3.193683 2.500476 1.520110 2.535428 3.005831 27 C 3.505132 3.549052 2.527363 3.634945 3.696360 28 C 4.156096 4.682142 3.803578 4.789653 4.712294 29 C 4.520914 5.038520 4.344054 5.137992 5.153549 30 C 4.277734 4.361759 3.843304 4.427337 4.681179 31 C 3.628507 3.091624 2.556925 3.118293 3.634311 32 H 3.125426 4.440460 5.149355 6.560949 7.512589 33 H 1.080964 2.858909 3.495299 4.821353 5.815036 34 H 4.215005 2.624880 1.921609 2.517583 3.105851 35 H 4.912241 2.757038 2.171602 1.093879 2.160376 36 H 8.064109 5.684611 5.844693 4.953086 5.701201 37 H 8.461408 6.448845 6.752873 6.297329 7.059269 38 H 9.904094 8.242578 8.490966 8.261780 8.867077 39 H 8.437114 7.242426 6.900028 7.053097 7.172452 40 H 6.697343 5.111760 4.591553 4.584279 4.739084 41 H 3.752597 3.784732 2.716782 3.877888 3.845750 42 H 5.346237 6.082837 5.428261 6.192948 6.127360 43 H 4.970935 5.045131 4.692790 5.099392 5.394435 44 H 2.759407 1.091476 2.191805 2.837803 4.246125 45 H 3.315826 1.091664 2.183763 2.738535 4.175312 46 H 5.931449 4.199269 2.760682 2.162457 1.092018 47 H 6.775624 4.719232 3.508391 2.175917 1.093366 48 H 5.770935 4.236002 2.811569 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227137 1.371375 0.000000 19 C 7.728632 6.613062 5.696248 0.000000 20 C 3.589449 2.535871 1.466881 4.229509 0.000000 21 C 4.716719 3.035237 2.501096 3.718271 1.402044 22 C 5.971219 4.412247 3.772037 2.451975 2.423573 23 C 6.315847 5.208331 4.266688 1.429582 2.799932 24 C 5.529501 4.940356 3.758729 2.453709 2.423172 25 C 4.145796 3.758189 2.480778 3.720572 1.401791 26 C 3.850978 6.218387 5.724610 10.231712 6.719642 27 C 4.874111 7.224670 6.535370 10.465343 7.335759 28 C 6.135497 8.524851 7.894828 11.801480 8.721299 29 C 6.577684 8.974882 8.533244 12.848358 9.512156 30 C 5.862150 8.191722 7.934911 12.667410 9.052176 31 C 4.509295 6.818856 6.572947 11.425837 7.716688 32 H 6.666114 7.781218 6.865244 8.554338 6.899570 33 H 5.689477 7.583925 7.137632 11.105090 7.960616 34 H 2.467018 4.186396 3.162194 7.043028 3.747607 35 H 2.120459 4.265964 4.329888 9.786539 5.693206 36 H 3.493615 1.080800 2.212833 6.609237 2.938540 37 H 4.822861 2.750345 2.726382 4.586660 2.160814 38 H 6.864114 5.083181 4.650530 2.668526 3.409674 39 H 6.173603 5.880487 4.631008 2.672029 3.408941 40 H 3.759049 4.020407 2.676338 4.598468 2.149768 41 H 4.895942 7.126716 6.261096 9.699815 6.873289 42 H 7.646494 10.046905 9.614025 13.865798 10.585830 43 H 6.503862 8.747590 8.633273 13.560368 9.826135 44 H 3.391172 5.110928 4.976090 9.815736 6.079990 45 H 2.538532 3.851837 3.471656 8.057880 4.408630 46 H 2.756593 4.809043 4.181375 8.532814 5.064001 47 H 2.706562 4.537168 4.425166 9.433266 5.599597 48 H 3.435122 5.729150 5.403300 10.202796 6.511430 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789147 2.426581 1.401383 0.000000 25 C 2.415661 2.790490 2.412788 1.386545 0.000000 26 C 7.977217 9.013487 8.974336 7.877560 6.674313 27 C 8.648835 9.548364 9.309235 8.102209 7.028880 28 C 10.035243 10.933717 10.671084 9.444467 8.396990 29 C 10.789778 11.789317 11.654562 10.482630 9.352126 30 C 10.266707 11.368560 11.396973 10.317428 9.095338 31 C 8.908615 10.036247 10.125409 9.095678 7.839647 32 H 7.636917 8.050862 7.777528 7.043286 6.575022 33 H 8.968580 9.909081 9.950866 9.049375 8.015275 34 H 5.061589 5.945964 5.793662 4.686977 3.507471 35 H 6.794962 8.062283 8.387343 7.527126 6.153383 36 H 2.940989 4.260689 5.276654 5.282433 4.283486 37 H 1.085928 2.136962 3.392440 3.874751 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875716 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875219 3.398724 2.147560 1.084774 41 H 8.202870 8.986263 8.615193 7.357314 6.387335 42 H 11.868977 12.856387 12.692973 11.501791 10.394295 43 H 10.994194 12.148887 12.261066 11.227445 9.972007 44 H 7.022374 8.176188 8.500208 7.739952 6.513132 45 H 5.323145 6.427610 6.747793 6.051255 4.866061 46 H 6.429115 7.407248 7.270259 6.100271 4.873268 47 H 6.816235 7.962957 8.093444 7.106249 5.795714 48 H 7.825930 8.918823 8.901119 7.775149 6.498306 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571780 5.487193 6.306066 7.116015 7.182080 33 H 2.989479 3.377228 3.751315 3.807377 3.456407 34 H 3.193777 3.607895 4.995352 5.875799 5.633251 35 H 2.757311 4.045238 5.007572 5.056795 4.096103 36 H 7.272459 8.299944 9.595471 10.015337 9.187571 37 H 8.271434 9.084255 10.456364 11.095634 10.447858 38 H 9.987355 10.565089 11.950784 12.777087 12.312151 39 H 8.110668 8.150392 9.438708 10.570335 10.547057 40 H 5.866709 6.109918 7.456884 8.459442 8.291343 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711085 3.937632 4.861617 4.910524 3.989957 45 H 3.451618 4.469069 5.685091 6.099246 5.399197 46 H 3.329325 3.690768 4.799107 5.505090 5.269583 47 H 4.014931 4.757337 5.694843 6.019802 5.451229 48 H 2.667941 3.212430 3.980548 4.301641 3.905895 31 32 33 34 35 31 C 0.000000 32 H 6.463080 0.000000 33 H 3.022589 4.157389 0.000000 34 H 4.431262 4.800205 4.800421 0.000000 35 H 2.815091 7.094820 4.787317 3.515946 0.000000 36 H 7.816934 8.576765 8.518488 5.223559 5.213508 37 H 9.067453 8.099185 9.157078 5.587361 6.807472 38 H 10.965986 8.792062 10.750381 6.966407 8.935940 39 H 9.402315 7.103632 9.315539 4.983180 8.066806 40 H 7.092581 6.250445 7.429317 2.741453 5.604385 41 H 3.370408 5.085967 3.914690 3.164258 4.529054 42 H 3.392301 7.889203 4.569552 6.930113 6.067437 43 H 2.136292 7.998552 4.032739 6.554395 4.565069 44 H 2.767139 5.160416 2.733423 3.624310 2.602102 45 H 4.082675 4.580758 3.813209 2.537294 3.037168 46 H 4.264729 7.234184 6.100462 2.667855 3.062576 47 H 4.444880 8.479130 6.765196 3.926561 2.525892 48 H 3.092633 7.761365 5.618171 3.760961 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330684 0.000000 38 H 4.731059 2.467684 0.000000 39 H 6.296369 4.959976 4.299968 0.000000 40 H 4.746900 4.296869 4.960465 2.483232 0.000000 41 H 8.201901 8.750080 10.023961 7.303521 5.426828 42 H 11.083777 12.180205 13.848258 11.548104 9.482390 43 H 9.694195 11.091189 13.061204 11.509642 9.208896 44 H 6.000187 7.019925 8.977165 8.266805 6.085935 45 H 4.753063 5.404545 7.238541 6.642371 4.578368 46 H 5.824969 6.874998 8.440407 6.319716 3.974581 47 H 5.436442 7.019712 8.906537 7.510963 5.109217 48 H 6.733804 8.116926 9.917217 8.031465 5.642530 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423694 5.905329 4.471886 0.000000 45 H 4.544731 7.154062 6.047140 1.775763 0.000000 46 H 3.528987 6.471834 6.104903 4.763981 4.384987 47 H 4.924669 6.946391 6.032910 4.946429 4.832068 48 H 3.565936 5.209302 4.607587 4.432732 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344374 0.0740785 0.0661354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9361379228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8817911670 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002228 0.000007361 -0.000028061 2 9 0.000002198 0.000000911 -0.000004331 3 9 0.000007258 -0.000000173 -0.000003848 4 8 0.000002593 0.000005749 -0.000012207 5 7 0.000004703 0.000002329 0.000001540 6 7 -0.000001327 0.000003446 -0.000003981 7 7 0.000005657 0.000004061 0.000001178 8 7 -0.000005750 0.000011309 0.000003743 9 7 0.035488943 -0.020800492 0.031763359 10 6 -0.000003290 0.000001216 -0.000000886 11 6 -0.000004179 -0.000003165 0.000004414 12 6 -0.000005607 -0.000003572 0.000002025 13 6 -0.000002061 -0.000009228 0.000001783 14 6 0.000001413 -0.000005216 0.000000365 15 6 -0.000000359 0.000004250 -0.000003508 16 6 -0.000024077 0.000006997 -0.000000598 17 6 0.000028077 -0.000008564 -0.000005686 18 6 -0.000042082 0.000008336 -0.000007010 19 6 -0.034532414 0.020243640 -0.030908825 20 6 0.000093128 -0.000049105 0.000083833 21 6 -0.000078560 0.000053696 -0.000152605 22 6 0.000461197 -0.000213765 -0.000206586 23 6 -0.001132936 0.000663540 -0.001017840 24 6 -0.000087459 -0.000008827 0.000546406 25 6 -0.000145379 0.000075932 -0.000052363 26 6 0.000003245 0.000000764 0.000002642 27 6 -0.000000311 0.000002237 -0.000000891 28 6 -0.000005972 0.000002322 0.000004201 29 6 0.000002203 -0.000000045 -0.000000454 30 6 -0.000000403 0.000000365 0.000000148 31 6 -0.000001887 -0.000000145 0.000001175 32 1 -0.000001022 0.000001198 0.000001166 33 1 -0.000000904 -0.000000076 0.000000708 34 1 -0.000005820 -0.000005951 0.000014249 35 1 0.000002161 0.000000907 0.000000837 36 1 0.000003220 -0.000001843 -0.000003918 37 1 -0.000013584 0.000006937 -0.000014443 38 1 -0.000011174 0.000002348 0.000018192 39 1 0.000014686 -0.000004117 -0.000013656 40 1 -0.000014660 0.000006919 -0.000006583 41 1 -0.000000062 0.000000512 0.000001766 42 1 0.000000870 0.000000613 -0.000000005 43 1 0.000000194 -0.000000178 -0.000000378 44 1 0.000000161 -0.000000197 -0.000000822 45 1 -0.000002277 -0.000001875 -0.000001667 46 1 0.000000991 -0.000000275 0.000000680 47 1 0.000001325 0.000000503 0.000000538 48 1 0.000001557 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488943 RMS 0.006045050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971617 RMS 0.003224576 Search for a local minimum. Step number 284 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24380 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05211 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86052 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91491 -0.00001 0.00000 -0.00001 -0.00001 1.91490 A29 1.89024 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15494 -0.00001 0.00000 -0.00001 -0.00001 2.15493 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11203 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20942 0.00001 0.00000 0.00001 0.00001 2.20943 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11744 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10783 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09205 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00842 D4 -3.10450 0.00000 0.00000 0.00000 0.00000 -3.10450 D5 1.18996 0.00000 0.00000 0.00000 0.00000 1.18996 D6 -0.92812 0.00000 0.00000 0.00000 0.00000 -0.92811 D7 -3.03161 -0.00000 0.00000 -0.00000 -0.00000 -3.03161 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03823 -0.00000 0.00000 -0.00000 -0.00000 -3.03824 D13 0.10631 -0.00000 0.00000 -0.00000 -0.00000 0.10631 D14 -1.58748 0.00000 0.00000 0.00000 0.00000 -1.58748 D15 2.55555 0.00000 0.00000 0.00000 0.00000 2.55555 D16 0.50329 0.00000 0.00000 0.00000 0.00000 0.50329 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71535 0.00000 0.00000 0.00000 0.00000 -0.71535 D19 -2.76762 -0.00000 0.00000 -0.00000 -0.00000 -2.76762 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04241 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99818 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08681 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08388 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.33736 0.00000 0.00000 0.00000 0.00000 2.33736 D64 -0.80199 0.00001 0.00000 0.00000 0.00000 -0.80198 D65 -1.81409 0.00000 0.00000 0.00000 0.00000 -1.81409 D66 1.32975 0.00000 0.00000 0.00000 0.00000 1.32975 D67 0.27480 0.00000 0.00000 0.00000 0.00000 0.27480 D68 -2.86455 0.00000 0.00000 0.00000 0.00000 -2.86455 D69 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01429 D70 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84781 -0.00000 0.00000 -0.00000 -0.00000 2.84781 D74 -0.29324 -0.00000 0.00000 -0.00000 -0.00000 -0.29325 D75 -0.30851 -0.00000 0.00000 -0.00000 -0.00000 -0.30851 D76 2.83362 -0.00000 0.00000 -0.00000 -0.00000 2.83362 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01357 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11086 0.00000 0.00000 0.00000 0.00000 -3.11085 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00308 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02882 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998629 7.961429 6.676164 2 9 0 -2.063456 10.764890 2.812543 3 9 0 2.428228 9.543239 0.019245 4 8 0 1.046963 8.399175 4.456056 5 7 0 1.089091 11.116101 5.117329 6 7 0 2.051923 10.814286 6.012220 7 7 0 2.795830 12.356007 4.528697 8 7 0 -0.522878 7.365365 6.468884 9 7 0 3.817026 4.333082 11.959061 10 6 0 3.049071 11.585896 5.618037 11 6 0 1.553822 12.025656 4.237480 12 6 0 -0.156087 10.396475 5.119016 13 6 0 -0.093885 9.161977 4.175697 14 6 0 -1.386368 8.299364 4.349997 15 6 0 -1.354704 7.073325 3.430533 16 6 0 -1.512008 7.858337 5.779726 17 6 0 -2.203648 7.295075 8.043849 18 6 0 -0.885672 7.047318 7.757141 19 6 0 3.019068 4.800968 11.244666 20 6 0 0.115687 6.480935 8.667264 21 6 0 -0.087086 6.463920 10.054389 22 6 0 0.859719 5.912105 10.902544 23 6 0 2.039413 5.370918 10.372213 24 6 0 2.257328 5.393730 8.988269 25 6 0 1.301958 5.944601 8.147721 26 6 0 0.035660 9.647531 2.741057 27 6 0 1.180301 9.352424 2.001362 28 6 0 1.317471 9.841320 0.709608 29 6 0 0.344454 10.630269 0.110871 30 6 0 -0.802625 10.932329 0.838847 31 6 0 -0.936573 10.440290 2.127846 32 1 0 3.994486 11.597859 6.142323 33 1 0 0.957915 12.408703 3.420992 34 1 0 0.910592 8.008177 5.338606 35 1 0 -2.250808 8.921449 4.100346 36 1 0 -2.742099 7.099249 8.960281 37 1 0 -0.983858 6.906112 10.478081 38 1 0 0.701654 5.903955 11.976250 39 1 0 3.173847 4.977216 8.582741 40 1 0 1.462686 5.959790 7.075025 41 1 0 1.962963 8.752284 2.448736 42 1 0 0.488947 10.996993 -0.899643 43 1 0 -1.595660 11.544314 0.421834 44 1 0 -0.966028 11.065676 4.823235 45 1 0 -0.324553 10.071644 6.147525 46 1 0 -0.461577 6.479601 3.636248 47 1 0 -2.238222 6.448411 3.586505 48 1 0 -1.329038 7.383240 2.382535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864310 0.000000 3 F 8.733126 5.428644 0.000000 4 O 4.635442 4.239393 4.785611 0.000000 5 N 5.393643 3.920962 5.500695 2.796559 0.000000 6 N 5.838466 5.213129 6.137827 3.043740 1.348691 7 N 7.582856 5.393469 5.327471 4.326701 2.190163 8 N 2.554917 5.224842 7.419569 2.754022 4.300368 9 N 9.355589 12.633567 13.100905 8.972260 10.013005 10 C 7.129591 5.889208 5.992025 3.938759 2.076761 11 C 6.571905 4.087135 4.971970 3.668248 1.348109 12 C 4.053913 3.015560 5.780515 2.424057 1.438170 13 C 4.016365 2.882140 4.876732 1.400715 2.470770 14 C 2.850375 2.983460 5.903710 2.437686 3.827624 15 C 3.745042 3.809448 5.661091 2.928751 5.016120 16 C 1.739043 4.190026 7.179659 2.931372 4.221079 17 C 1.716561 6.278999 9.534296 4.965659 5.831543 18 C 2.543363 6.297345 8.779896 4.057062 5.236725 19 C 8.189774 11.510913 12.200340 7.932308 9.008327 20 C 3.981872 7.574873 9.461173 4.720296 5.918980 21 C 4.704468 8.651515 10.794125 6.030971 6.884820 22 C 6.078558 9.876365 11.579791 6.912147 7.784786 23 C 6.764126 10.152689 11.168858 6.719837 7.843726 24 C 6.289992 9.255168 9.883878 5.571234 7.006746 25 C 4.972738 7.938849 8.960513 4.440534 5.997749 26 C 5.247373 2.379052 3.625399 2.349968 2.985479 27 C 6.422780 3.629743 2.350005 2.636661 3.581637 28 C 7.600165 4.087296 1.341356 4.023534 4.594042 29 C 7.835942 3.621490 2.352051 4.934768 5.084795 30 C 6.908180 2.348022 3.611057 4.787697 4.681642 31 C 5.575305 1.357955 4.070969 3.677109 3.673832 32 H 7.900144 6.962753 6.645804 4.665080 3.118336 33 H 6.784440 3.492995 4.684505 4.141932 2.136723 34 H 4.131980 4.777595 5.740665 0.974869 3.120900 35 H 2.848810 2.256504 6.239823 3.357766 4.123795 36 H 2.454863 7.189726 10.613552 6.027839 6.751400 37 H 4.430301 8.649634 11.313003 6.528266 7.124520 38 H 6.783524 10.735364 12.617266 7.930868 8.623303 39 H 7.116180 9.706786 9.733343 5.767405 7.351271 40 H 4.906015 7.327443 7.972290 3.603113 5.528081 41 H 6.566125 4.516081 2.597019 2.234519 3.670513 42 H 8.875286 4.510982 2.592020 5.978591 6.048001 43 H 7.343163 2.557700 4.511990 5.757630 5.425766 44 H 4.147429 2.310346 6.075945 3.361128 2.076668 45 H 3.447195 3.824458 6.738905 2.745775 2.037298 46 H 4.227711 4.648463 5.551537 2.575372 5.108356 47 H 3.523271 4.388798 6.639206 3.918423 5.933108 48 H 4.642962 3.487095 4.936373 3.313154 5.221177 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328186 6.299576 0.000000 9 N 8.971427 10.982736 7.627028 0.000000 10 C 1.321009 1.357890 5.594250 9.664453 0.000000 11 C 2.205725 1.317773 5.568676 11.131963 2.082089 12 C 2.418199 3.591943 3.338309 9.966774 3.454964 13 C 3.272221 4.321677 2.944580 9.959628 4.223020 14 C 4.572708 5.829157 2.471366 10.035166 5.664127 15 C 5.680229 6.807322 3.163668 10.343670 6.673957 16 C 4.636085 6.352289 1.302436 8.888769 5.892730 17 C 5.884067 7.934993 2.304441 7.768578 7.203247 18 C 5.085691 7.222083 1.375638 6.865754 6.376256 19 C 8.029560 10.111018 6.475307 1.168766 8.814482 20 C 5.438400 7.669901 2.454151 5.398992 6.630472 21 C 6.311907 8.576781 3.722683 4.838423 7.466682 22 C 7.026236 9.268135 4.866301 3.514997 8.056747 23 C 6.974234 9.138398 5.077316 2.599057 7.889711 24 C 6.187203 8.285595 4.238419 3.518982 7.094240 25 C 5.369975 7.512331 2.857812 4.842404 6.424632 26 C 4.015861 4.260286 4.406466 11.292196 4.595097 27 C 4.357034 4.244864 5.177641 11.458703 4.643386 28 C 5.440935 4.805688 6.533490 12.772574 5.489504 29 C 6.146156 5.338970 7.199735 13.859759 6.209432 30 C 5.909837 5.347031 6.670742 13.731365 6.172793 31 C 4.915215 4.833724 5.335814 12.511893 5.420258 32 H 2.098682 2.148337 6.198969 9.308218 1.081124 33 H 3.233184 2.146560 6.075989 12.094990 3.142761 34 H 3.103327 4.807671 1.935347 8.110741 4.177469 35 H 5.074602 6.119497 3.319204 10.937601 6.123020 36 H 6.743531 8.828426 3.347062 7.724408 8.052219 37 H 6.665861 8.909690 4.061660 5.644668 7.860339 38 H 7.842463 10.073758 5.828060 3.489051 8.844302 39 H 6.475930 8.427617 4.882358 3.496874 7.244286 40 H 5.004286 7.012321 2.507092 5.660645 6.024325 41 H 4.118031 4.243433 4.925904 10.649562 4.387876 42 H 7.088733 6.052727 8.276938 14.860353 7.027176 43 H 6.714926 6.067154 7.428411 14.642631 6.969633 44 H 3.253446 3.987893 4.073922 10.914460 4.125937 45 H 2.493484 4.192340 2.732499 9.157386 3.735592 46 H 5.545486 6.777855 2.968528 9.601208 6.505872 47 H 6.584095 7.818510 3.477258 10.547054 7.646982 48 H 6.031383 6.808007 4.165148 11.291381 6.877399 11 12 13 14 15 11 C 0.000000 12 C 2.520937 0.000000 13 C 3.304453 1.554897 0.000000 14 C 4.747908 2.550070 1.563648 0.000000 15 C 5.799679 3.915480 2.550961 1.532837 0.000000 16 C 5.398553 2.952491 2.506682 1.501471 2.481874 17 C 7.140407 4.729254 4.785292 3.914215 4.696015 18 C 6.566809 4.325373 4.233845 3.664279 4.352034 19 C 10.170728 8.883406 8.870129 8.898489 9.238731 20 C 7.241212 5.291067 5.235082 4.919517 5.471410 21 C 8.213520 6.310916 6.468274 6.131646 6.771536 22 C 9.070852 7.388548 7.531367 7.326649 7.879279 23 C 9.064010 7.594244 7.570990 7.521892 7.912341 24 C 8.188245 6.769281 6.548949 6.575166 6.837854 25 C 7.234130 5.578363 5.298760 5.214855 5.530256 26 C 3.193677 2.500474 1.520111 2.535431 3.005833 27 C 3.505126 3.549048 2.527361 3.634943 3.696360 28 C 4.156088 4.682141 3.803578 4.789656 4.712298 29 C 4.520904 5.038523 4.344058 5.138001 5.153557 30 C 4.277723 4.361765 3.843310 4.427351 4.681190 31 C 3.628499 3.091629 2.556932 3.118306 3.634320 32 H 3.125424 4.440466 5.149361 6.560952 7.512593 33 H 1.080964 2.858906 3.495296 4.821346 5.815029 34 H 4.215015 2.624879 1.921609 2.517571 3.105842 35 H 4.912241 2.757036 2.171601 1.093879 2.160373 36 H 8.064073 5.684583 5.844666 4.953080 5.701197 37 H 8.461362 6.448832 6.752853 6.297347 7.059279 38 H 9.904038 8.242580 8.490948 8.261813 8.867091 39 H 8.437196 7.242529 6.900168 7.053251 7.172635 40 H 6.697364 5.111807 4.591624 4.584375 4.739195 41 H 3.752594 3.784723 2.716775 3.877879 3.845744 42 H 5.346227 6.082840 5.428265 6.192958 6.127369 43 H 4.970924 5.045138 4.692798 5.099409 5.394449 44 H 2.759405 1.091476 2.191805 2.837802 4.246122 45 H 3.315829 1.091663 2.183760 2.738528 4.175306 46 H 5.931444 4.199265 2.760678 2.162456 1.092018 47 H 6.775620 4.719225 3.508385 2.175914 1.093365 48 H 5.770938 4.236003 2.811572 2.171055 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227155 1.371367 0.000000 19 C 7.729407 6.613816 5.697009 0.000000 20 C 3.589499 2.535899 1.466913 4.230238 0.000000 21 C 4.716731 3.035280 2.501089 3.718919 1.401971 22 C 5.971279 4.412365 3.772090 2.452440 2.423557 23 C 6.315915 5.208381 4.266737 1.430294 2.799949 24 C 5.529642 4.940380 3.758787 2.454168 2.423157 25 C 4.145864 3.758171 2.480779 3.721214 1.401720 26 C 3.850974 6.218372 5.724601 10.232364 6.719648 27 C 4.874100 7.224641 6.535345 10.465920 7.335741 28 C 6.135492 8.524830 7.894808 11.802034 8.721282 29 C 6.577688 8.974881 8.533240 12.848957 9.512159 30 C 5.862161 8.191736 7.934922 12.668070 9.052200 31 C 4.509305 6.818867 6.572960 11.426524 7.716718 32 H 6.666106 7.781171 6.865202 8.554710 6.899516 33 H 5.689461 7.583896 7.137607 11.105667 7.960600 34 H 2.466988 4.186328 3.162139 7.043679 3.747574 35 H 2.120460 4.265974 4.329909 9.787301 5.693255 36 H 3.493604 1.080798 2.212818 6.609958 2.938555 37 H 4.822885 2.750394 2.726371 4.587232 2.160748 38 H 6.864169 5.083284 4.650566 2.668745 3.409641 39 H 6.173734 5.880504 4.631050 2.672240 3.408908 40 H 3.759134 4.020399 2.676337 4.599032 2.149703 41 H 4.895922 7.126668 6.261053 9.700342 6.873249 42 H 7.646499 10.046906 9.614022 13.866379 10.585831 43 H 6.503878 8.747617 8.633295 13.561052 9.826171 44 H 3.391163 5.110919 4.976089 9.816432 6.080010 45 H 2.538514 3.851802 3.471637 8.058577 4.408638 46 H 2.756595 4.809028 4.181377 8.533506 5.064026 47 H 2.706566 4.537175 4.425188 9.434013 5.599649 48 H 3.435128 5.729153 5.403314 10.203505 6.511467 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411984 1.402074 0.000000 24 C 2.788942 2.426205 1.401181 0.000000 25 C 2.415475 2.790283 2.412741 1.386619 0.000000 26 C 7.977172 9.013454 8.974352 7.877709 6.674370 27 C 8.648755 9.548277 9.309222 8.102353 7.028924 28 C 10.035165 10.933627 10.671065 9.444608 8.397034 29 C 10.789729 11.789265 11.654562 10.482778 9.352179 30 C 10.266688 11.368554 11.396997 10.317581 9.095402 31 C 8.908604 10.036256 10.125444 9.095833 7.839715 32 H 7.636807 8.050731 7.777472 7.043320 6.575002 33 H 8.968524 9.909038 9.950855 9.049469 8.015294 34 H 5.061492 5.945882 5.793667 4.687119 3.507512 35 H 6.794982 8.062346 8.387407 7.527277 6.153455 36 H 2.941056 4.260844 5.276697 5.282409 4.283441 37 H 1.085932 2.137053 3.392374 3.874549 3.402946 38 H 2.151562 1.085309 2.155611 3.407122 3.875520 39 H 3.874238 3.407446 2.155030 1.085331 2.151521 40 H 3.395961 3.875015 3.398652 2.147646 1.084776 41 H 8.202760 8.986135 8.615160 7.357448 6.387365 42 H 11.868925 12.856328 12.692967 11.501937 10.394347 43 H 10.994195 12.148907 12.261102 11.227601 9.972076 44 H 7.022369 8.176224 8.500242 7.740059 6.513169 45 H 5.323124 6.427633 6.747826 6.051349 4.866087 46 H 6.429076 7.407221 7.270306 6.100467 4.873363 47 H 6.816243 7.962996 8.093516 7.106433 5.795809 48 H 7.825915 8.918825 8.901172 7.775339 6.498399 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387847 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396938 1.386205 32 H 5.571776 5.487183 6.306047 7.115994 7.182065 33 H 2.989470 3.377225 3.751311 3.807369 3.456394 34 H 3.193783 3.607899 4.995356 5.875805 5.633259 35 H 2.757317 4.045242 5.007582 5.056813 4.096126 36 H 7.272444 8.299914 9.595450 10.015337 9.187587 37 H 8.271417 9.084206 10.456320 11.095621 10.447876 38 H 9.987327 10.565009 11.950702 12.777044 12.312154 39 H 8.110816 8.150534 9.438848 10.570480 10.547208 40 H 5.866781 6.109972 7.456936 8.459507 8.291423 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711084 3.937629 4.861619 4.910531 3.989966 45 H 3.451616 4.469064 5.685089 6.099248 5.399203 46 H 3.329323 3.690762 4.799103 5.505090 5.269587 47 H 4.014933 4.757338 5.694850 6.019816 5.451245 48 H 2.667949 3.212438 3.980559 4.301654 3.905907 31 32 33 34 35 31 C 0.000000 32 H 6.463074 0.000000 33 H 3.022575 4.157387 0.000000 34 H 4.431271 4.800227 4.800427 0.000000 35 H 2.815111 7.094825 4.787313 3.515935 0.000000 36 H 7.816946 8.576710 8.518458 5.223488 5.213516 37 H 9.067474 8.099087 9.157046 5.587280 6.807515 38 H 10.966001 8.791927 10.750341 6.966328 8.936004 39 H 9.402467 7.103661 9.315631 4.983318 8.066952 40 H 7.092665 6.250421 7.429348 2.741505 5.604478 41 H 3.370407 5.085958 3.914690 3.164258 4.529050 42 H 3.392303 7.889178 4.569545 6.930119 6.067457 43 H 2.136292 7.998537 4.032724 6.554404 4.565095 44 H 2.767145 5.160418 2.733416 3.624308 2.602103 45 H 4.082681 4.580770 3.813207 2.537287 3.037162 46 H 4.264734 7.234188 6.100454 2.667848 3.062573 47 H 4.444893 8.479132 6.765187 3.926545 2.525887 48 H 3.092644 7.761374 5.618169 3.760963 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.330757 0.000000 38 H 4.731197 2.467748 0.000000 39 H 6.296346 4.959785 4.299591 0.000000 40 H 4.746869 4.296731 4.960271 2.483290 0.000000 41 H 8.201850 8.750000 10.023841 7.303656 5.426864 42 H 11.083780 12.180192 13.848209 11.548247 9.482453 43 H 9.694226 11.091228 13.061234 11.509795 9.208982 44 H 6.000177 7.019942 8.977202 8.266909 6.085990 45 H 4.753026 5.404535 7.238561 6.642459 4.578408 46 H 5.824952 6.874982 8.440385 6.319909 3.974692 47 H 5.436447 7.019740 8.906578 7.511144 5.109330 48 H 6.733805 8.116937 9.917225 8.031654 5.642641 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423687 5.905337 4.471897 0.000000 45 H 4.544720 7.154064 6.047149 1.775763 0.000000 46 H 3.528975 6.471834 6.104910 4.763978 4.384981 47 H 4.924663 6.946407 6.032931 4.946424 4.832057 48 H 3.565940 5.209316 4.607599 4.432733 4.734095 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342908 0.0740244 0.0660827 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0498384256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9954726174 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000994 -0.000008407 0.000005056 2 9 -0.000000662 -0.000000978 0.000000632 3 9 -0.000000609 0.000001495 0.000001881 4 8 -0.000001984 -0.000004576 0.000001994 5 7 -0.000002363 -0.000000166 0.000000532 6 7 -0.000000176 -0.000001341 0.000000916 7 7 -0.000002863 -0.000000027 0.000000872 8 7 0.000002084 -0.000001474 -0.000000639 9 7 -0.009858452 0.005779632 -0.008823773 10 6 -0.000000413 0.000000741 0.000001442 11 6 -0.000000439 0.000002430 0.000000207 12 6 0.000000659 0.000000306 0.000000172 13 6 0.000002553 0.000000159 -0.000000569 14 6 -0.000000156 -0.000001651 -0.000002221 15 6 -0.000002215 -0.000001389 -0.000000350 16 6 0.000007792 -0.000001473 -0.000000077 17 6 -0.000007305 0.000003744 0.000001425 18 6 0.000011284 -0.000004604 0.000000892 19 6 0.009591970 -0.005623529 0.008587627 20 6 -0.000025851 0.000014104 -0.000023435 21 6 0.000019745 -0.000018576 0.000041667 22 6 -0.000128760 0.000059410 0.000057333 23 6 0.000314384 -0.000184268 0.000283027 24 6 0.000024389 0.000002783 -0.000151468 25 6 0.000042145 -0.000017557 0.000014945 26 6 0.000000009 0.000000264 -0.000000581 27 6 0.000000993 0.000000272 0.000000694 28 6 0.000002723 0.000000301 -0.000000682 29 6 0.000000294 0.000000553 0.000000339 30 6 0.000000653 -0.000000105 -0.000000176 31 6 0.000000739 -0.000000356 -0.000000644 32 1 -0.000001257 0.000001169 0.000001250 33 1 -0.000000746 0.000000569 0.000000478 34 1 0.000003250 0.000004787 -0.000002349 35 1 0.000001624 0.000002333 0.000000981 36 1 -0.000001427 -0.000000457 0.000000063 37 1 0.000002528 -0.000003589 0.000003475 38 1 0.000001941 -0.000001290 -0.000005213 39 1 -0.000003599 0.000002119 0.000004368 40 1 0.000004474 -0.000002084 0.000001947 41 1 0.000000960 0.000000900 0.000000098 42 1 0.000000861 0.000000556 0.000000311 43 1 0.000000377 -0.000000232 -0.000000228 44 1 -0.000000556 -0.000000587 -0.000001234 45 1 -0.000001085 0.000001118 0.000000554 46 1 0.000001148 -0.000000136 -0.000000536 47 1 0.000001052 -0.000000944 -0.000001378 48 1 0.000001280 0.000000050 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858452 RMS 0.001679319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437751 RMS 0.000895790 Search for a local minimum. Step number 285 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313805 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24380 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05211 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86052 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85835 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91490 0.00000 0.00000 0.00001 0.00001 1.91491 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A33 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15493 0.00000 0.00000 0.00001 0.00001 2.15494 A42 1.92693 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20943 -0.00000 0.00000 -0.00001 -0.00001 2.20942 A48 2.11744 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10783 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08008 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09205 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D3 0.00842 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10450 -0.00000 0.00000 -0.00000 -0.00000 -3.10450 D5 1.18996 -0.00000 0.00000 -0.00001 -0.00001 1.18996 D6 -0.92811 -0.00000 0.00000 -0.00001 -0.00001 -0.92812 D7 -3.03161 -0.00000 0.00000 -0.00001 -0.00001 -3.03162 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03824 0.00000 0.00000 0.00000 0.00000 -3.03823 D13 0.10631 0.00000 0.00000 0.00000 0.00000 0.10631 D14 -1.58748 0.00000 0.00000 0.00000 0.00000 -1.58747 D15 2.55555 0.00000 0.00000 0.00000 0.00000 2.55556 D16 0.50329 0.00000 0.00000 0.00000 0.00000 0.50329 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42480 D18 -0.71535 0.00000 0.00000 0.00000 0.00000 -0.71535 D19 -2.76762 0.00000 0.00000 0.00000 0.00000 -2.76761 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02030 0.00000 0.00000 0.00000 0.00000 -1.02030 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 0.00000 0.00000 0.00000 0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02290 D44 1.04241 -0.00000 0.00000 -0.00000 -0.00000 1.04240 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05258 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06775 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03669 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99818 D55 3.09742 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08681 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08388 -0.00000 0.00000 -0.00000 -0.00000 3.08388 D61 -1.10006 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99889 0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.33736 0.00000 0.00000 0.00001 0.00001 2.33738 D64 -0.80198 0.00000 0.00000 0.00001 0.00001 -0.80198 D65 -1.81409 0.00000 0.00000 0.00001 0.00001 -1.81407 D66 1.32975 0.00000 0.00000 0.00001 0.00001 1.32976 D67 0.27480 0.00000 0.00000 0.00001 0.00001 0.27481 D68 -2.86455 0.00000 0.00000 0.00001 0.00001 -2.86454 D69 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01429 D70 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03167 D73 2.84781 0.00000 0.00000 0.00002 0.00002 2.84783 D74 -0.29325 0.00000 0.00000 0.00002 0.00002 -0.29323 D75 -0.30851 0.00000 0.00000 0.00002 0.00002 -0.30849 D76 2.83362 0.00000 0.00000 0.00002 0.00002 2.83364 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11085 -0.00000 0.00000 -0.00000 -0.00000 -3.11086 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033043 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998082 7.960957 6.676776 2 9 0 -2.063381 10.764503 2.813143 3 9 0 2.428124 9.543178 0.019416 4 8 0 1.047341 8.398995 4.456351 5 7 0 1.089348 11.115915 5.117638 6 7 0 2.052273 10.814147 6.012447 7 7 0 2.795960 12.355927 4.528874 8 7 0 -0.522299 7.365063 6.469318 9 7 0 3.799541 4.343897 11.942554 10 6 0 3.049340 11.585821 5.618187 11 6 0 1.553949 12.025507 4.237757 12 6 0 -0.155782 10.396214 5.119427 13 6 0 -0.093583 9.161724 4.176096 14 6 0 -1.386001 8.299027 4.350501 15 6 0 -1.354337 7.072995 3.431026 16 6 0 -1.511503 7.857975 5.780235 17 6 0 -2.202985 7.294649 8.044397 18 6 0 -0.885004 7.046985 7.757590 19 6 0 3.019582 4.801154 11.244380 20 6 0 0.116427 6.480670 8.667625 21 6 0 -0.086326 6.463635 10.054827 22 6 0 0.860463 5.911924 10.902942 23 6 0 2.040324 5.370766 10.372429 24 6 0 2.258214 5.393614 8.988277 25 6 0 1.302749 5.944423 8.147917 26 6 0 0.035804 9.647291 2.741447 27 6 0 1.180397 9.352265 2.001646 28 6 0 1.317413 9.841179 0.709882 29 6 0 0.344286 10.630066 0.111241 30 6 0 -0.802746 10.932044 0.839325 31 6 0 -0.936539 10.439987 2.128333 32 1 0 3.994799 11.597837 6.142392 33 1 0 0.957951 12.408526 3.421323 34 1 0 0.911082 8.007991 5.338906 35 1 0 -2.250498 8.921063 4.100926 36 1 0 -2.741365 7.098780 8.960864 37 1 0 -0.983116 6.905758 10.478543 38 1 0 0.702447 5.903746 11.976645 39 1 0 3.174726 4.977185 8.582673 40 1 0 1.463375 5.959666 7.075210 41 1 0 1.963141 8.752176 2.448942 42 1 0 0.488660 10.996807 -0.899284 43 1 0 -1.595861 11.543978 0.422390 44 1 0 -0.965792 11.065364 4.823719 45 1 0 -0.324138 10.071368 6.147950 46 1 0 -0.461157 6.479324 3.636663 47 1 0 -2.237805 6.448025 3.587063 48 1 0 -1.328775 7.382922 2.383030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864278 0.000000 3 F 8.733130 5.428642 0.000000 4 O 4.635473 4.239381 4.785614 0.000000 5 N 5.393677 3.920954 5.500699 2.796555 0.000000 6 N 5.838502 5.213120 6.137837 3.043728 1.348693 7 N 7.582886 5.393473 5.327482 4.326689 2.190160 8 N 2.554923 5.224820 7.419596 2.754055 4.300387 9 N 9.328409 12.607306 13.079546 8.947718 9.989236 10 C 7.129626 5.889206 5.992039 3.938746 2.076760 11 C 6.571937 4.087142 4.971975 3.668245 1.348110 12 C 4.053946 3.015545 5.780514 2.424058 1.438166 13 C 4.016386 2.882125 4.876730 1.400716 2.470767 14 C 2.850378 2.983435 5.903706 2.437693 3.827624 15 C 3.745032 3.809430 5.661087 2.928759 5.016120 16 C 1.739054 4.190001 7.179665 2.931391 4.221093 17 C 1.716548 6.278965 9.534326 4.965710 5.831590 18 C 2.543345 6.297306 8.779927 4.057100 5.236754 19 C 8.188995 11.510161 12.199854 7.931679 9.007718 20 C 3.981820 7.574810 9.461206 4.720318 5.918993 21 C 4.704416 8.651485 10.794235 6.031066 6.884893 22 C 6.078437 9.876297 11.579927 6.912234 7.784835 23 C 6.764057 10.152615 11.168898 6.719833 7.843718 24 C 6.289908 9.254994 9.883735 5.571076 7.006627 25 C 4.972707 7.938755 8.960471 4.440475 5.997704 26 C 5.247380 2.379050 3.625395 2.349968 2.985481 27 C 6.422792 3.629744 2.350001 2.636665 3.581642 28 C 7.600168 4.087297 1.341352 4.023538 4.594048 29 C 7.835931 3.621492 2.352049 4.934769 5.084798 30 C 6.908160 2.348026 3.611055 4.787696 4.681643 31 C 5.575291 1.357956 4.070965 3.677104 3.673831 32 H 7.900180 6.962750 6.645820 4.665065 3.118336 33 H 6.784471 3.493013 4.684506 4.141934 2.136725 34 H 4.132029 4.777579 5.740661 0.974861 3.120886 35 H 2.848804 2.256473 6.239812 3.357771 4.123791 36 H 2.454855 7.189692 10.613585 6.027893 6.751453 37 H 4.430234 8.649581 11.313084 6.528347 7.124593 38 H 6.783410 10.735294 12.617399 7.930955 8.623362 39 H 7.116101 9.706611 9.733195 5.767243 7.351141 40 H 4.905967 7.327324 7.972234 3.603031 5.528009 41 H 6.566151 4.516081 2.597015 2.234528 3.670520 42 H 8.875271 4.510985 2.592019 5.978593 6.048005 43 H 7.343133 2.557705 4.511988 5.757627 5.425766 44 H 4.147452 2.310332 6.075939 3.361128 2.076666 45 H 3.447241 3.824440 6.738906 2.745778 2.037293 46 H 4.227707 4.648448 5.551542 2.575382 5.108359 47 H 3.523253 4.388777 6.639199 3.918434 5.933110 48 H 4.642947 3.487081 4.936362 3.313154 5.221172 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328201 6.299594 0.000000 9 N 8.948924 10.961863 7.600135 0.000000 10 C 1.321009 1.357891 5.594267 9.643955 0.000000 11 C 2.205730 1.317770 5.568698 11.109171 2.082092 12 C 2.418194 3.591937 3.338325 9.941337 3.454959 13 C 3.272214 4.321672 2.944597 9.934069 4.223013 14 C 4.572703 5.829155 2.471367 10.008604 5.664123 15 C 5.680224 6.807321 3.163671 10.317778 6.673953 16 C 4.636094 6.352299 1.302430 8.861721 5.892739 17 C 5.884123 7.935041 2.304461 7.741632 7.203303 18 C 5.085727 7.222116 1.375635 6.838535 6.376295 19 C 8.029003 10.110521 6.474547 1.142307 8.814002 20 C 5.438427 7.669928 2.454114 5.371805 6.630507 21 C 6.312004 8.576878 3.722703 4.812147 7.466791 22 C 7.026318 9.268229 4.866278 3.489653 8.056856 23 C 6.974236 9.138413 5.077256 2.571886 7.889729 24 C 6.187096 8.285485 4.238280 3.493614 7.094140 25 C 5.369937 7.512292 2.857746 4.816110 6.424600 26 C 4.015861 4.260290 4.406480 11.267301 4.595099 27 C 4.357040 4.244869 5.177667 11.435266 4.643392 28 C 5.440944 4.805700 6.533513 12.749665 5.489517 29 C 6.146164 5.338987 7.199747 13.835992 6.209447 30 C 5.909841 5.347046 6.670743 13.706436 6.172804 31 C 4.915214 4.833733 5.335813 12.486460 5.420263 32 H 2.098682 2.148339 6.198986 9.289760 1.081124 33 H 3.233189 2.146558 6.076013 12.071630 3.142764 34 H 3.103302 4.807647 1.935398 8.085601 4.177441 35 H 5.074596 6.119491 3.319200 10.910753 6.123014 36 H 6.743596 8.828482 3.347083 7.698266 8.052285 37 H 6.665966 8.909788 4.061675 5.619632 7.860455 38 H 7.842558 10.073863 5.828044 3.467892 8.844426 39 H 6.475808 8.427490 4.882235 3.475665 7.244168 40 H 5.004223 7.012258 2.507019 5.635549 6.024269 41 H 4.118038 4.243434 4.925943 10.627038 4.387879 42 H 7.088743 6.052747 8.276950 14.836979 7.027193 43 H 6.714929 6.067171 7.428405 14.617308 6.969645 44 H 3.253444 3.987890 4.073930 10.888724 4.125935 45 H 2.493473 4.192330 2.732514 9.131597 3.735582 46 H 5.545482 6.777855 2.968536 9.576085 6.505870 47 H 6.584092 7.818510 3.477257 10.520985 7.646980 48 H 6.031373 6.808000 4.165150 11.265868 6.877390 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304454 1.554898 0.000000 14 C 4.747911 2.550074 1.563651 0.000000 15 C 5.799683 3.915484 2.550964 1.532838 0.000000 16 C 5.398569 2.952507 2.506694 1.501472 2.481870 17 C 7.140453 4.729291 4.785321 3.914219 4.696012 18 C 6.566840 4.325390 4.233859 3.664268 4.352023 19 C 10.170158 8.882718 8.869442 8.897744 9.238015 20 C 7.241230 5.291058 5.235073 4.919479 5.471377 21 C 8.213599 6.310956 6.468324 6.131652 6.771552 22 C 9.070915 7.388549 7.531392 7.326619 7.879274 23 C 9.064012 7.594210 7.570961 7.521837 7.912293 24 C 8.188128 6.769150 6.548793 6.575006 6.837682 25 C 7.234088 5.578307 5.298692 5.214778 5.530176 26 C 3.193684 2.500476 1.520110 2.535429 3.005830 27 C 3.505133 3.549051 2.527363 3.634945 3.696360 28 C 4.156096 4.682142 3.803578 4.789654 4.712295 29 C 4.520915 5.038520 4.344054 5.137992 5.153548 30 C 4.277734 4.361759 3.843304 4.427337 4.681178 31 C 3.628508 3.091624 2.556925 3.118293 3.634309 32 H 3.125426 4.440460 5.149353 6.560947 7.512587 33 H 1.080964 2.858909 3.495302 4.821355 5.815038 34 H 4.215001 2.624876 1.921608 2.517585 3.105857 35 H 4.912241 2.757036 2.171601 1.093879 2.160376 36 H 8.064124 5.684624 5.844698 4.953085 5.701194 37 H 8.461438 6.448867 6.752888 6.297335 7.059269 38 H 9.904110 8.242589 8.490975 8.261783 8.867080 39 H 8.437064 7.242391 6.900009 7.053095 7.172468 40 H 6.697295 5.111723 4.591530 4.584276 4.739101 41 H 3.752598 3.784731 2.716782 3.877889 3.845751 42 H 5.346238 6.082836 5.428261 6.192948 6.127359 43 H 4.970935 5.045131 4.692790 5.099392 5.394434 44 H 2.759405 1.091476 2.191805 2.837803 4.246124 45 H 3.315826 1.091664 2.183763 2.738534 4.175312 46 H 5.931451 4.199270 2.760682 2.162457 1.092018 47 H 6.775625 4.719232 3.508391 2.175917 1.093366 48 H 5.770936 4.236001 2.811569 2.171051 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227137 1.371375 0.000000 19 C 7.728633 6.613063 5.696249 0.000000 20 C 3.589449 2.535871 1.466881 4.229509 0.000000 21 C 4.716720 3.035235 2.501096 3.718271 1.402044 22 C 5.971220 4.412246 3.772037 2.451975 2.423573 23 C 6.315847 5.208332 4.266689 1.429582 2.799932 24 C 5.529501 4.940358 3.758729 2.453709 2.423172 25 C 4.145795 3.758191 2.480779 3.720572 1.401791 26 C 3.850979 6.218391 5.724611 10.231708 6.719641 27 C 4.874111 7.224673 6.535372 10.465340 7.335759 28 C 6.135498 8.524853 7.894830 11.801477 8.721299 29 C 6.577684 8.974885 8.533245 12.848354 9.512156 30 C 5.862151 8.191726 7.934912 12.667405 9.052175 31 C 4.509296 6.818860 6.572948 11.425832 7.716687 32 H 6.666114 7.781232 6.865245 8.554310 6.899563 33 H 5.689480 7.583935 7.137634 11.105074 7.960611 34 H 2.467020 4.186400 3.162196 7.043025 3.747607 35 H 2.120459 4.265964 4.329888 9.786538 5.693205 36 H 3.493614 1.080800 2.212833 6.609239 2.938541 37 H 4.822864 2.750342 2.726382 4.586660 2.160814 38 H 6.864116 5.083180 4.650530 2.668526 3.409674 39 H 6.173601 5.880489 4.631008 2.672029 3.408941 40 H 3.759047 4.020410 2.676338 4.598468 2.149768 41 H 4.895943 7.126718 6.261098 9.699813 6.873290 42 H 7.646495 10.046908 9.614026 13.865794 10.585830 43 H 6.503863 8.747593 8.633274 13.560363 9.826134 44 H 3.391174 5.110939 4.976092 9.815723 6.079986 45 H 2.538535 3.851849 3.471657 8.057866 4.408624 46 H 2.756593 4.809038 4.181378 8.532828 5.064008 47 H 2.706562 4.537160 4.425169 9.433282 5.599605 48 H 3.435122 5.729146 5.403302 10.202806 6.511436 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789147 2.426581 1.401383 0.000000 25 C 2.415661 2.790490 2.412788 1.386545 0.000000 26 C 7.977224 9.013492 8.974333 7.877549 6.674302 27 C 8.648844 9.548371 9.309233 8.102199 7.028870 28 C 10.035251 10.933724 10.671082 9.444457 8.396981 29 C 10.789786 11.789322 11.654559 10.482620 9.352116 30 C 10.266713 11.368564 11.396969 10.317417 9.095328 31 C 8.908621 10.036251 10.125405 9.095667 7.839637 32 H 7.636933 8.050870 7.777505 7.043236 6.574979 33 H 8.968591 9.909085 9.950853 9.049346 8.015249 34 H 5.061597 5.945970 5.793660 4.686966 3.507458 35 H 6.794963 8.062284 8.387342 7.527123 6.153381 36 H 2.940986 4.260688 5.276656 5.282436 4.283490 37 H 1.085928 2.136961 3.392439 3.874750 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875716 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875218 3.398724 2.147559 1.084774 41 H 8.202879 8.986270 8.615192 7.357303 6.387324 42 H 11.868985 12.856392 12.692970 11.501781 10.394286 43 H 10.994199 12.148890 12.261062 11.227435 9.971997 44 H 7.022382 8.176191 8.500197 7.739929 6.513110 45 H 5.323154 6.427612 6.747781 6.051230 4.866036 46 H 6.429119 7.407256 7.270271 6.100289 4.873284 47 H 6.816236 7.962962 8.093458 7.106271 5.795734 48 H 7.825933 8.918828 8.901128 7.775161 6.498317 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571777 5.487188 6.306061 7.116011 7.182078 33 H 2.989482 3.377233 3.751319 3.807381 3.456410 34 H 3.193777 3.607895 4.995352 5.875799 5.633251 35 H 2.757312 4.045239 5.007573 5.056796 4.096104 36 H 7.272464 8.299948 9.595475 10.015341 9.187576 37 H 8.271449 9.084271 10.456379 11.095649 10.447872 38 H 9.987364 10.565100 11.950795 12.777097 12.312160 39 H 8.110651 8.150374 9.438691 10.570318 10.547040 40 H 5.866689 6.109898 7.456865 8.459424 8.291326 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711084 3.937630 4.861615 4.910523 3.989956 45 H 3.451618 4.469069 5.685091 6.099246 5.399197 46 H 3.329325 3.690768 4.799107 5.505089 5.269582 47 H 4.014930 4.757337 5.694843 6.019801 5.451227 48 H 2.667941 3.212430 3.980548 4.301640 3.905892 31 32 33 34 35 31 C 0.000000 32 H 6.463079 0.000000 33 H 3.022592 4.157389 0.000000 34 H 4.431262 4.800198 4.800420 0.000000 35 H 2.815092 7.094818 4.787318 3.515947 0.000000 36 H 7.816939 8.576783 8.518501 5.223563 5.213508 37 H 9.067467 8.099225 9.157104 5.587376 6.807475 38 H 10.965993 8.792085 10.750395 6.966416 8.935941 39 H 9.402298 7.103557 9.315496 4.983161 8.066801 40 H 7.092563 6.250378 7.429276 2.741426 5.604381 41 H 3.370408 5.085961 3.914695 3.164259 4.529054 42 H 3.392301 7.889199 4.569555 6.930114 6.067438 43 H 2.136292 7.998551 4.032741 6.554395 4.565070 44 H 2.767138 5.160416 2.733421 3.624307 2.602100 45 H 4.082675 4.580759 3.813208 2.537291 3.037166 46 H 4.264728 7.234183 6.100466 2.667863 3.062576 47 H 4.444879 8.479129 6.765198 3.926568 2.525892 48 H 3.092631 7.761363 5.618173 3.760967 2.483267 36 37 38 39 40 36 H 0.000000 37 H 2.330676 0.000000 38 H 4.731056 2.467683 0.000000 39 H 6.296374 4.959976 4.299968 0.000000 40 H 4.746906 4.296869 4.960464 2.483231 0.000000 41 H 8.201904 8.750096 10.023973 7.303503 5.426807 42 H 11.083781 12.180220 13.848268 11.548087 9.482373 43 H 9.694199 11.091202 13.061212 11.509626 9.208880 44 H 6.000201 7.019947 8.977175 8.266773 6.085902 45 H 4.753078 5.404570 7.238552 6.642336 4.578330 46 H 5.824963 6.874999 8.440413 6.319737 3.974603 47 H 5.436432 7.019706 8.906538 7.510990 5.109246 48 H 6.733799 8.116927 9.917221 8.031480 5.642545 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423692 5.905328 4.471885 0.000000 45 H 4.544731 7.154061 6.047140 1.775763 0.000000 46 H 3.528989 6.471833 6.104902 4.763981 4.384988 47 H 4.924670 6.946390 6.032908 4.946428 4.832068 48 H 3.565938 5.209301 4.607584 4.432730 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344373 0.0740786 0.0661353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9362822116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8819354592 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002215 0.000007402 -0.000028048 2 9 0.000002198 0.000000911 -0.000004331 3 9 0.000007259 -0.000000172 -0.000003847 4 8 0.000002611 0.000005785 -0.000012192 5 7 0.000004711 0.000002316 0.000001532 6 7 -0.000001333 0.000003456 -0.000003971 7 7 0.000005657 0.000004062 0.000001179 8 7 -0.000005750 0.000011300 0.000003740 9 7 0.035489044 -0.020800259 0.031763410 10 6 -0.000003290 0.000001217 -0.000000886 11 6 -0.000004177 -0.000003168 0.000004411 12 6 -0.000005605 -0.000003562 0.000002021 13 6 -0.000002074 -0.000009209 0.000001786 14 6 0.000001416 -0.000005196 0.000000383 15 6 -0.000000330 0.000004249 -0.000003506 16 6 -0.000024087 0.000006982 -0.000000603 17 6 0.000028068 -0.000008596 -0.000005696 18 6 -0.000042080 0.000008352 -0.000007004 19 6 -0.034532512 0.020243411 -0.030908873 20 6 0.000093125 -0.000049115 0.000083832 21 6 -0.000078544 0.000053731 -0.000152601 22 6 0.000461202 -0.000213758 -0.000206585 23 6 -0.001132940 0.000663535 -0.001017842 24 6 -0.000087464 -0.000008835 0.000546405 25 6 -0.000145398 0.000075892 -0.000052367 26 6 0.000003232 0.000000748 0.000002636 27 6 -0.000000308 0.000002245 -0.000000888 28 6 -0.000005972 0.000002321 0.000004200 29 6 0.000002203 -0.000000044 -0.000000453 30 6 -0.000000402 0.000000365 0.000000148 31 6 -0.000001887 -0.000000145 0.000001175 32 1 -0.000001022 0.000001198 0.000001165 33 1 -0.000000903 -0.000000079 0.000000706 34 1 -0.000005834 -0.000005980 0.000014235 35 1 0.000002147 0.000000880 0.000000821 36 1 0.000003220 -0.000001850 -0.000003920 37 1 -0.000013581 0.000006943 -0.000014444 38 1 -0.000011173 0.000002349 0.000018193 39 1 0.000014686 -0.000004117 -0.000013656 40 1 -0.000014658 0.000006924 -0.000006583 41 1 -0.000000063 0.000000510 0.000001765 42 1 0.000000870 0.000000613 -0.000000005 43 1 0.000000194 -0.000000178 -0.000000379 44 1 0.000000163 -0.000000192 -0.000000814 45 1 -0.000002276 -0.000001883 -0.000001670 46 1 0.000000994 -0.000000272 0.000000676 47 1 0.000001327 0.000000500 0.000000543 48 1 0.000001551 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035489044 RMS 0.006045051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971624 RMS 0.003224576 Search for a local minimum. Step number 286 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24380 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05211 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86052 -0.00001 0.00000 -0.00001 -0.00001 1.86052 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91491 -0.00001 0.00000 -0.00001 -0.00001 1.91490 A29 1.89023 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14715 A41 2.15494 -0.00001 0.00000 -0.00001 -0.00001 2.15493 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11203 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20942 0.00001 0.00000 0.00001 0.00001 2.20943 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11744 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10783 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08008 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09205 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D4 -3.10450 0.00000 0.00000 0.00000 0.00000 -3.10450 D5 1.18996 0.00000 0.00000 0.00000 0.00000 1.18996 D6 -0.92812 0.00000 0.00000 0.00000 0.00000 -0.92812 D7 -3.03162 -0.00000 0.00000 -0.00000 -0.00000 -3.03162 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03823 -0.00000 0.00000 -0.00000 -0.00000 -3.03823 D13 0.10631 -0.00000 0.00000 -0.00000 -0.00000 0.10631 D14 -1.58747 0.00000 0.00000 0.00000 0.00000 -1.58747 D15 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 D16 0.50329 0.00000 0.00000 0.00000 0.00000 0.50329 D17 1.42480 0.00000 0.00000 0.00000 0.00000 1.42481 D18 -0.71535 0.00000 0.00000 0.00000 0.00000 -0.71535 D19 -2.76761 -0.00000 0.00000 -0.00000 -0.00000 -2.76761 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95382 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02030 -0.00000 0.00000 -0.00000 -0.00000 -1.02031 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 0.00000 0.00000 0.00000 0.00000 -1.02290 D44 1.04240 -0.00000 0.00000 -0.00000 -0.00000 1.04240 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D47 -1.05258 -0.00000 0.00000 -0.00000 -0.00000 -1.05259 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03670 D54 0.99818 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08681 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08388 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.33738 0.00000 0.00000 0.00000 0.00000 2.33738 D64 -0.80198 0.00001 0.00000 0.00000 0.00000 -0.80197 D65 -1.81407 0.00000 0.00000 0.00000 0.00000 -1.81407 D66 1.32976 0.00000 0.00000 0.00000 0.00000 1.32976 D67 0.27481 0.00000 0.00000 0.00000 0.00000 0.27482 D68 -2.86454 0.00000 0.00000 0.00000 0.00000 -2.86454 D69 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01429 D70 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03167 -0.00000 0.00000 -0.00000 -0.00000 -0.03168 D73 2.84783 -0.00000 0.00000 -0.00000 -0.00000 2.84782 D74 -0.29323 -0.00000 0.00000 -0.00000 -0.00000 -0.29323 D75 -0.30849 -0.00000 0.00000 -0.00000 -0.00000 -0.30849 D76 2.83364 -0.00000 0.00000 -0.00000 -0.00000 2.83364 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01356 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11086 0.00000 0.00000 0.00000 0.00000 -3.11086 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12737 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02882 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964205D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998637 7.961411 6.676159 2 9 0 -2.063453 10.764898 2.812549 3 9 0 2.428222 9.543234 0.019241 4 8 0 1.046959 8.399167 4.456052 5 7 0 1.089101 11.116092 5.117329 6 7 0 2.051935 10.814268 6.012215 7 7 0 2.795844 12.355993 4.528695 8 7 0 -0.522880 7.365370 6.468885 9 7 0 3.817034 4.333108 11.959066 10 6 0 3.049085 11.585875 5.618031 11 6 0 1.553832 12.025648 4.237482 12 6 0 -0.156081 10.396472 5.119017 13 6 0 -0.093886 9.161974 4.175697 14 6 0 -1.386373 8.299368 4.349998 15 6 0 -1.354717 7.073330 3.430531 16 6 0 -1.512012 7.858337 5.779726 17 6 0 -2.203655 7.295059 8.043844 18 6 0 -0.885676 7.047315 7.757140 19 6 0 3.019074 4.800989 11.244670 20 6 0 0.115685 6.480936 8.667265 21 6 0 -0.087100 6.463899 10.054388 22 6 0 0.859708 5.912090 10.902544 23 6 0 2.039416 5.370932 10.372217 24 6 0 2.257343 5.393766 8.988275 25 6 0 1.301971 5.944631 8.147725 26 6 0 0.035658 9.647531 2.741057 27 6 0 1.180297 9.352420 2.001360 28 6 0 1.317467 9.841318 0.709607 29 6 0 0.344452 10.630272 0.110872 30 6 0 -0.802625 10.932335 0.838851 31 6 0 -0.936572 10.440295 2.127849 32 1 0 3.994502 11.597832 6.142313 33 1 0 0.957924 12.408701 3.420998 34 1 0 0.910590 8.008174 5.338604 35 1 0 -2.250810 8.921457 4.100351 36 1 0 -2.742108 7.099225 8.960273 37 1 0 -0.983885 6.906068 10.478078 38 1 0 0.701633 5.903923 11.976248 39 1 0 3.173873 4.977275 8.582749 40 1 0 1.462708 5.959837 7.075031 41 1 0 1.962957 8.752277 2.448732 42 1 0 0.488944 10.996997 -0.899642 43 1 0 -1.595658 11.544324 0.421840 44 1 0 -0.966019 11.065677 4.823238 45 1 0 -0.324546 10.071641 6.147527 46 1 0 -0.461592 6.479602 3.636242 47 1 0 -2.238238 6.448421 3.586503 48 1 0 -1.329051 7.383248 2.382533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864318 0.000000 3 F 8.733128 5.428644 0.000000 4 O 4.635446 4.239393 4.785610 0.000000 5 N 5.393660 3.920963 5.500693 2.796560 0.000000 6 N 5.838484 5.213130 6.137822 3.043737 1.348691 7 N 7.582872 5.393469 5.327470 4.326701 2.190163 8 N 2.554917 5.224840 7.419569 2.754020 4.300361 9 N 9.355590 12.633560 13.100902 8.972256 10.012985 10 C 7.129608 5.889209 5.992020 3.938758 2.076761 11 C 6.571921 4.087136 4.971971 3.668250 1.348109 12 C 4.053929 3.015560 5.780515 2.424058 1.438170 13 C 4.016372 2.882140 4.876732 1.400715 2.470770 14 C 2.850375 2.983459 5.903710 2.437686 3.827624 15 C 3.745032 3.809446 5.661091 2.928752 5.016120 16 C 1.739043 4.190027 7.179659 2.931372 4.221081 17 C 1.716561 6.279004 9.534298 4.965662 5.831555 18 C 2.543363 6.297346 8.779898 4.057063 5.236725 19 C 8.189775 11.510907 12.200338 7.932305 9.008309 20 C 3.981872 7.574871 9.461174 4.720296 5.918974 21 C 4.704468 8.651520 10.794134 6.030980 6.884831 22 C 6.078558 9.876367 11.579798 6.912154 7.784790 23 C 6.764126 10.152684 11.168857 6.719835 7.843711 24 C 6.289993 9.255157 9.883868 5.571221 7.006713 25 C 4.972739 7.938838 8.960504 4.440521 5.997718 26 C 5.247378 2.379052 3.625399 2.349968 2.985478 27 C 6.422783 3.629743 2.350005 2.636661 3.581636 28 C 7.600168 4.087296 1.341356 4.023534 4.594041 29 C 7.835946 3.621490 2.352051 4.934768 5.084794 30 C 6.908185 2.348022 3.611057 4.787697 4.681642 31 C 5.575311 1.357955 4.070969 3.677109 3.673832 32 H 7.900161 6.962753 6.645797 4.665077 3.118336 33 H 6.784456 3.492996 4.684509 4.141935 2.136723 34 H 4.131984 4.777595 5.740665 0.974869 3.120894 35 H 2.848811 2.256504 6.239824 3.357766 4.123794 36 H 2.454862 7.189732 10.613555 6.027843 6.751415 37 H 4.430301 8.649646 11.313019 6.528283 7.124550 38 H 6.783524 10.735370 12.617278 7.930879 8.623318 39 H 7.116181 9.706770 9.733326 5.767385 7.351223 40 H 4.906016 7.327426 7.972272 3.603086 5.528032 41 H 6.566127 4.516081 2.597019 2.234519 3.670512 42 H 8.875289 4.510982 2.592020 5.978591 6.048000 43 H 7.343169 2.557700 4.511990 5.757630 5.425766 44 H 4.147447 2.310347 6.075944 3.361128 2.076668 45 H 3.447214 3.824458 6.738904 2.745775 2.037298 46 H 4.227700 4.648461 5.551537 2.575373 5.108357 47 H 3.523255 4.388796 6.639207 3.918424 5.933108 48 H 4.642953 3.487092 4.936374 3.313155 5.221177 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328177 6.299570 0.000000 9 N 8.971402 10.982710 7.627028 0.000000 10 C 1.321009 1.357890 5.594242 9.664425 0.000000 11 C 2.205725 1.317773 5.568670 11.131942 2.082089 12 C 2.418199 3.591943 3.338303 9.966760 3.454964 13 C 3.272219 4.321678 2.944577 9.959623 4.223019 14 C 4.572707 5.829157 2.471367 10.035167 5.664126 15 C 5.680228 6.807323 3.163675 10.343681 6.673956 16 C 4.636086 6.352291 1.302436 8.888769 5.892731 17 C 5.884080 7.935006 2.304440 7.768579 7.203260 18 C 5.085691 7.222084 1.375638 6.865754 6.376257 19 C 8.029538 10.110996 6.475308 1.168766 8.814457 20 C 5.438393 7.669896 2.454151 5.398992 6.630465 21 C 6.311921 8.576795 3.722685 4.838423 7.466697 22 C 7.026241 9.268141 4.866302 3.514997 8.056754 23 C 6.974215 9.138381 5.077316 2.599057 7.889691 24 C 6.187162 8.285556 4.238418 3.518982 7.094196 25 C 5.369936 7.512296 2.857810 4.842404 6.424593 26 C 4.015859 4.260286 4.406464 11.292192 4.595095 27 C 4.357030 4.244863 5.177640 11.458699 4.643382 28 C 5.440931 4.805686 6.533490 12.772571 5.489500 29 C 6.146153 5.338969 7.199735 13.859755 6.209429 30 C 5.909835 5.347030 6.670741 13.731360 6.172791 31 C 4.915214 4.833724 5.335813 12.511888 5.420257 32 H 2.098682 2.148337 6.198961 9.308186 1.081124 33 H 3.233184 2.146560 6.075984 12.094971 3.142761 34 H 3.103318 4.807667 1.935347 8.110737 4.177461 35 H 5.074601 6.119496 3.319203 10.937600 6.123019 36 H 6.743548 8.828443 3.347062 7.724410 8.052237 37 H 6.665896 8.909724 4.061664 5.644667 7.860375 38 H 7.842480 10.073776 5.828062 3.489051 8.844322 39 H 6.475869 8.427558 4.882356 3.496874 7.244220 40 H 5.004225 7.012267 2.507089 5.660645 6.024263 41 H 4.118026 4.243432 4.925904 10.649560 4.387871 42 H 7.088730 6.052726 8.276937 14.860349 7.027173 43 H 6.714925 6.067154 7.428410 14.642625 6.969632 44 H 3.253447 3.987892 4.073917 10.914446 4.125937 45 H 2.493485 4.192340 2.732491 9.157371 3.735593 46 H 5.545485 6.777856 2.968536 9.601223 6.505872 47 H 6.584093 7.818511 3.477266 10.547071 7.646981 48 H 6.031381 6.808007 4.165154 11.291392 6.877397 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304455 1.554897 0.000000 14 C 4.747908 2.550070 1.563648 0.000000 15 C 5.799680 3.915480 2.550961 1.532837 0.000000 16 C 5.398555 2.952493 2.506683 1.501471 2.481873 17 C 7.140419 4.729265 4.785297 3.914215 4.696011 18 C 6.566810 4.325374 4.233846 3.664280 4.352036 19 C 10.170709 8.883393 8.870124 8.898490 9.238742 20 C 7.241207 5.291062 5.235080 4.919518 5.471416 21 C 8.213532 6.310925 6.468281 6.131649 6.771539 22 C 9.070857 7.388551 7.531371 7.326651 7.879285 23 C 9.063995 7.594233 7.570986 7.521893 7.912351 24 C 8.188212 6.769257 6.548937 6.575165 6.837868 25 C 7.234100 5.578340 5.298747 5.214854 5.530269 26 C 3.193678 2.500474 1.520111 2.535431 3.005832 27 C 3.505127 3.549047 2.527361 3.634944 3.696360 28 C 4.156088 4.682140 3.803578 4.789657 4.712298 29 C 4.520905 5.038522 4.344058 5.138001 5.153556 30 C 4.277724 4.361765 3.843310 4.427351 4.681189 31 C 3.628500 3.091629 2.556932 3.118306 3.634319 32 H 3.125424 4.440466 5.149359 6.560951 7.512591 33 H 1.080964 2.858906 3.495298 4.821348 5.815031 34 H 4.215012 2.624875 1.921608 2.517573 3.105848 35 H 4.912241 2.757035 2.171600 1.093879 2.160374 36 H 8.064087 5.684595 5.844672 4.953079 5.701191 37 H 8.461392 6.448854 6.752868 6.297352 7.059279 38 H 9.904053 8.242590 8.490957 8.261816 8.867095 39 H 8.437146 7.242495 6.900149 7.053249 7.172651 40 H 6.697317 5.111771 4.591602 4.584372 4.739212 41 H 3.752595 3.784722 2.716775 3.877880 3.845745 42 H 5.346228 6.082840 5.428265 6.192959 6.127368 43 H 4.970924 5.045138 4.692798 5.099409 5.394447 44 H 2.759403 1.091476 2.191805 2.837802 4.246122 45 H 3.315829 1.091663 2.183760 2.738528 4.175306 46 H 5.931446 4.199266 2.760678 2.162456 1.092018 47 H 6.775621 4.719225 3.508385 2.175914 1.093365 48 H 5.770938 4.236003 2.811572 2.171055 1.093164 16 17 18 19 20 16 C 0.000000 17 C 2.433492 0.000000 18 C 2.227155 1.371367 0.000000 19 C 7.729407 6.613817 5.697010 0.000000 20 C 3.589499 2.535900 1.466913 4.230238 0.000000 21 C 4.716732 3.035279 2.501089 3.718919 1.401971 22 C 5.971280 4.412364 3.772090 2.452440 2.423557 23 C 6.315916 5.208382 4.266737 1.430294 2.799949 24 C 5.529641 4.940382 3.758787 2.454168 2.423157 25 C 4.145864 3.758172 2.480779 3.721214 1.401720 26 C 3.850975 6.218376 5.724602 10.232359 6.719648 27 C 4.874101 7.224644 6.535346 10.465917 7.335741 28 C 6.135493 8.524833 7.894809 11.802032 8.721282 29 C 6.577688 8.974884 8.533241 12.848953 9.512159 30 C 5.862162 8.191739 7.934923 12.668065 9.052199 31 C 4.509306 6.818871 6.572961 11.426519 7.716717 32 H 6.666107 7.781185 6.865203 8.554682 6.899509 33 H 5.689464 7.583906 7.137608 11.105651 7.960595 34 H 2.466990 4.186333 3.162141 7.043675 3.747574 35 H 2.120460 4.265974 4.329908 9.787300 5.693254 36 H 3.493604 1.080798 2.212819 6.609961 2.938556 37 H 4.822888 2.750391 2.726372 4.587232 2.160749 38 H 6.864171 5.083282 4.650566 2.668745 3.409641 39 H 6.173732 5.880506 4.631050 2.672240 3.408908 40 H 3.759132 4.020402 2.676338 4.599032 2.149703 41 H 4.895923 7.126670 6.261054 9.700340 6.873250 42 H 7.646500 10.046909 9.614023 13.866376 10.585831 43 H 6.503879 8.747621 8.633296 13.561047 9.826170 44 H 3.391166 5.110930 4.976090 9.816418 6.080005 45 H 2.538516 3.851815 3.471638 8.058563 4.408632 46 H 2.756595 4.809023 4.181380 8.533520 5.064034 47 H 2.706566 4.537167 4.425191 9.434029 5.599657 48 H 3.435128 5.729149 5.403316 10.203516 6.511473 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.411984 1.402074 0.000000 24 C 2.788942 2.426205 1.401181 0.000000 25 C 2.415475 2.790283 2.412741 1.386619 0.000000 26 C 7.977179 9.013459 8.974349 7.877698 6.674359 27 C 8.648763 9.548283 9.309220 8.102342 7.028914 28 C 10.035173 10.933633 10.671063 9.444598 8.397024 29 C 10.789736 11.789270 11.654559 10.482768 9.352169 30 C 10.266695 11.368558 11.396994 10.317571 9.095392 31 C 8.908610 10.036260 10.125440 9.095822 7.839704 32 H 7.636823 8.050738 7.777450 7.043270 6.574959 33 H 8.968535 9.909043 9.950842 9.049441 8.015268 34 H 5.061501 5.945888 5.793665 4.687107 3.507499 35 H 6.794983 8.062347 8.387405 7.527274 6.153453 36 H 2.941053 4.260843 5.276699 5.282413 4.283444 37 H 1.085932 2.137053 3.392373 3.874549 3.402946 38 H 2.151562 1.085309 2.155612 3.407122 3.875519 39 H 3.874238 3.407446 2.155029 1.085331 2.151521 40 H 3.395961 3.875015 3.398652 2.147646 1.084776 41 H 8.202769 8.986143 8.615158 7.357437 6.387355 42 H 11.868933 12.856334 12.692965 11.501927 10.394337 43 H 10.994201 12.148911 12.261098 11.227591 9.972067 44 H 7.022377 8.176227 8.500231 7.740037 6.513148 45 H 5.323133 6.427636 6.747813 6.051323 4.866062 46 H 6.429081 7.407229 7.270319 6.100484 4.873379 47 H 6.816243 7.963000 8.093530 7.106454 5.795829 48 H 7.825918 8.918831 8.901181 7.775351 6.498410 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409850 1.387971 0.000000 29 C 2.824713 2.430121 1.388412 0.000000 30 C 2.443733 2.789182 2.387847 1.391754 0.000000 31 C 1.396327 2.383402 2.729630 2.396938 1.386205 32 H 5.571774 5.487178 6.306042 7.115990 7.182063 33 H 2.989474 3.377229 3.751316 3.807373 3.456396 34 H 3.193783 3.607899 4.995356 5.875805 5.633258 35 H 2.757318 4.045243 5.007583 5.056815 4.096127 36 H 7.272448 8.299917 9.595453 10.015340 9.187591 37 H 8.271432 9.084221 10.456336 11.095636 10.447889 38 H 9.987336 10.565020 11.950713 12.777053 12.312162 39 H 8.110798 8.150516 9.438831 10.570463 10.547191 40 H 5.866761 6.109952 7.456917 8.459490 8.291406 41 H 2.145091 1.082991 2.151098 3.407640 3.872055 42 H 3.909119 3.405644 2.147492 1.084667 2.166723 43 H 3.411420 3.873662 3.386641 2.167076 1.085048 44 H 2.711083 3.937628 4.861617 4.910530 3.989965 45 H 3.451616 4.469063 5.685088 6.099248 5.399203 46 H 3.329323 3.690762 4.799102 5.505089 5.269586 47 H 4.014933 4.757338 5.694850 6.019815 5.451244 48 H 2.667948 3.212438 3.980559 4.301653 3.905905 31 32 33 34 35 31 C 0.000000 32 H 6.463073 0.000000 33 H 3.022578 4.157387 0.000000 34 H 4.431271 4.800219 4.800426 0.000000 35 H 2.815111 7.094823 4.787313 3.515936 0.000000 36 H 7.816951 8.576729 8.518471 5.223493 5.213516 37 H 9.067487 8.099126 9.157073 5.587295 6.807518 38 H 10.966008 8.791950 10.750355 6.966337 8.936005 39 H 9.402450 7.103586 9.315589 4.983300 8.066948 40 H 7.092648 6.250354 7.429308 2.741477 5.604474 41 H 3.370407 5.085952 3.914694 3.164258 4.529051 42 H 3.392303 7.889174 4.569549 6.930119 6.067458 43 H 2.136292 7.998536 4.032726 6.554404 4.565096 44 H 2.767145 5.160418 2.733414 3.624305 2.602101 45 H 4.082681 4.580771 3.813206 2.537284 3.037160 46 H 4.264733 7.234186 6.100457 2.667856 3.062573 47 H 4.444891 8.479130 6.765189 3.926552 2.525887 48 H 3.092642 7.761371 5.618171 3.760968 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.330749 0.000000 38 H 4.731195 2.467747 0.000000 39 H 6.296350 4.959785 4.299591 0.000000 40 H 4.746875 4.296731 4.960271 2.483289 0.000000 41 H 8.201853 8.750016 10.023853 7.303638 5.426842 42 H 11.083783 12.180207 13.848219 11.548230 9.482436 43 H 9.694230 11.091241 13.061241 11.509778 9.208966 44 H 6.000191 7.019963 8.977211 8.266877 6.085958 45 H 4.753041 5.404559 7.238571 6.642425 4.578370 46 H 5.824946 6.874982 8.440391 6.319930 3.974715 47 H 5.436437 7.019734 8.906579 7.511171 5.109359 48 H 6.733800 8.116939 9.917230 8.031669 5.642655 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956567 2.528131 0.000000 44 H 4.423686 5.905335 4.471896 0.000000 45 H 4.544720 7.154064 6.047149 1.775763 0.000000 46 H 3.528976 6.471833 6.104908 4.763978 4.384983 47 H 4.924664 6.946406 6.032928 4.946423 4.832057 48 H 3.565942 5.209315 4.607597 4.432732 4.734095 46 47 48 46 H 0.000000 47 H 1.777616 0.000000 48 H 1.772244 1.774842 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342907 0.0740246 0.0660826 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.0499822364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.9956164316 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= 0.000537 -0.000240 0.000358 Rot= 1.000000 0.000001 -0.000015 -0.000016 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24245600 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 -0.000008366 0.000005069 2 9 -0.000000661 -0.000000977 0.000000632 3 9 -0.000000609 0.000001496 0.000001881 4 8 -0.000001966 -0.000004540 0.000002010 5 7 -0.000002356 -0.000000179 0.000000524 6 7 -0.000000182 -0.000001330 0.000000926 7 7 -0.000002863 -0.000000026 0.000000873 8 7 0.000002084 -0.000001483 -0.000000643 9 7 -0.009858474 0.005779564 -0.008823782 10 6 -0.000000414 0.000000742 0.000001443 11 6 -0.000000436 0.000002426 0.000000204 12 6 0.000000661 0.000000315 0.000000168 13 6 0.000002540 0.000000178 -0.000000567 14 6 -0.000000153 -0.000001630 -0.000002203 15 6 -0.000002187 -0.000001390 -0.000000347 16 6 0.000007782 -0.000001487 -0.000000082 17 6 -0.000007315 0.000003712 0.000001415 18 6 0.000011287 -0.000004587 0.000000897 19 6 0.009591991 -0.005623464 0.008587636 20 6 -0.000025854 0.000014094 -0.000023437 21 6 0.000019761 -0.000018542 0.000041672 22 6 -0.000128763 0.000059403 0.000057332 23 6 0.000314385 -0.000184264 0.000283028 24 6 0.000024391 0.000002786 -0.000151468 25 6 0.000042127 -0.000017594 0.000014941 26 6 -0.000000004 0.000000248 -0.000000587 27 6 0.000000996 0.000000279 0.000000697 28 6 0.000002723 0.000000300 -0.000000682 29 6 0.000000295 0.000000554 0.000000340 30 6 0.000000653 -0.000000105 -0.000000176 31 6 0.000000739 -0.000000355 -0.000000643 32 1 -0.000001257 0.000001169 0.000001249 33 1 -0.000000744 0.000000567 0.000000476 34 1 0.000003236 0.000004758 -0.000002364 35 1 0.000001610 0.000002307 0.000000966 36 1 -0.000001428 -0.000000464 0.000000061 37 1 0.000002531 -0.000003582 0.000003474 38 1 0.000001942 -0.000001289 -0.000005213 39 1 -0.000003599 0.000002118 0.000004368 40 1 0.000004476 -0.000002079 0.000001947 41 1 0.000000959 0.000000898 0.000000098 42 1 0.000000861 0.000000556 0.000000310 43 1 0.000000376 -0.000000233 -0.000000228 44 1 -0.000000555 -0.000000582 -0.000001227 45 1 -0.000001084 0.000001110 0.000000552 46 1 0.000001150 -0.000000133 -0.000000540 47 1 0.000001055 -0.000000947 -0.000001373 48 1 0.000001274 0.000000050 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.009858474 RMS 0.001679318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014437745 RMS 0.000895789 Search for a local minimum. Step number 287 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313808 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28632 0.00001 0.00000 0.00002 0.00002 3.28634 R2 3.24383 -0.00001 0.00000 -0.00003 -0.00003 3.24380 R3 2.56616 0.00000 0.00000 0.00000 0.00000 2.56617 R4 2.53480 -0.00000 0.00000 -0.00001 -0.00001 2.53479 R5 2.64697 0.00000 0.00000 0.00000 0.00000 2.64697 R6 1.84224 -0.00000 0.00000 -0.00002 -0.00002 1.84222 R7 2.54866 0.00000 0.00000 0.00000 0.00000 2.54866 R8 2.54756 0.00000 0.00000 0.00000 0.00000 2.54756 R9 2.71775 -0.00000 0.00000 -0.00001 -0.00001 2.71774 R10 2.49635 -0.00000 0.00000 -0.00000 -0.00000 2.49635 R11 2.56604 0.00000 0.00000 0.00000 0.00000 2.56604 R12 2.49023 -0.00000 0.00000 -0.00000 -0.00000 2.49023 R13 2.46125 -0.00000 0.00000 -0.00001 -0.00001 2.46124 R14 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59957 R15 2.20865 -0.01444 0.00000 -0.05000 -0.05000 2.15865 R16 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R17 2.04273 0.00000 0.00000 0.00000 0.00000 2.04273 R18 2.93833 0.00000 0.00000 0.00000 0.00000 2.93833 R19 2.06259 0.00000 0.00000 0.00000 0.00000 2.06259 R20 2.06294 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.95487 0.00000 0.00000 0.00001 0.00001 2.95487 R22 2.87259 -0.00000 0.00000 -0.00000 -0.00000 2.87259 R23 2.89664 0.00000 0.00000 0.00000 0.00000 2.89664 R24 2.83737 0.00000 0.00000 0.00000 0.00000 2.83737 R25 2.06713 0.00000 0.00000 0.00000 0.00000 2.06713 R26 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R27 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R28 2.06578 -0.00000 0.00000 -0.00000 -0.00000 2.06578 R29 2.59151 0.00000 0.00000 0.00002 0.00002 2.59152 R30 2.04241 0.00000 0.00000 0.00000 0.00000 2.04242 R31 2.77206 -0.00002 0.00000 -0.00006 -0.00006 2.77200 R32 2.70286 -0.00039 0.00000 -0.00135 -0.00135 2.70152 R33 2.64934 0.00004 0.00000 0.00014 0.00014 2.64948 R34 2.64887 0.00004 0.00000 0.00013 0.00013 2.64900 R35 2.61869 -0.00004 0.00000 -0.00014 -0.00014 2.61855 R36 2.05211 -0.00000 0.00000 -0.00001 -0.00001 2.05211 R37 2.64954 0.00011 0.00000 0.00037 0.00037 2.64991 R38 2.05094 -0.00001 0.00000 -0.00002 -0.00002 2.05092 R39 2.64785 0.00011 0.00000 0.00038 0.00038 2.64823 R40 2.62033 -0.00004 0.00000 -0.00014 -0.00014 2.62019 R41 2.05098 -0.00001 0.00000 -0.00002 -0.00002 2.05096 R42 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R43 2.63509 0.00000 0.00000 0.00000 0.00000 2.63509 R44 2.63868 -0.00000 0.00000 -0.00000 -0.00000 2.63867 R45 2.62289 -0.00000 0.00000 -0.00000 -0.00000 2.62288 R46 2.04656 -0.00000 0.00000 -0.00000 -0.00000 2.04656 R47 2.62372 0.00000 0.00000 0.00000 0.00000 2.62372 R48 2.63003 -0.00000 0.00000 -0.00000 -0.00000 2.63003 R49 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R50 2.61955 -0.00000 0.00000 -0.00000 -0.00000 2.61955 R51 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 A1 1.56259 0.00000 0.00000 0.00001 0.00001 1.56260 A2 1.86052 0.00000 0.00000 0.00001 0.00001 1.86052 A3 1.91552 0.00000 0.00000 0.00000 0.00000 1.91552 A4 2.10058 -0.00000 0.00000 -0.00001 -0.00001 2.10057 A5 2.26118 0.00000 0.00000 0.00000 0.00000 2.26118 A6 1.78255 -0.00000 0.00000 -0.00000 -0.00000 1.78255 A7 1.78328 0.00000 0.00000 0.00000 0.00000 1.78328 A8 1.96356 -0.00000 0.00000 -0.00001 -0.00001 1.96354 A9 2.01515 -0.00000 0.00000 -0.00000 -0.00000 2.01515 A10 2.11981 0.00000 0.00000 0.00000 0.00000 2.11981 A11 2.14820 0.00000 0.00000 0.00000 0.00000 2.14820 A12 1.92817 -0.00000 0.00000 -0.00000 -0.00000 1.92817 A13 2.14363 0.00000 0.00000 0.00000 0.00000 2.14363 A14 2.21138 0.00000 0.00000 0.00000 0.00000 2.21139 A15 1.94113 -0.00000 0.00000 -0.00000 -0.00000 1.94113 A16 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A17 1.85835 -0.00000 0.00000 -0.00000 -0.00000 1.85835 A18 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A19 1.91932 0.00000 0.00000 0.00000 0.00000 1.91932 A20 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A21 1.92146 -0.00000 0.00000 -0.00000 -0.00000 1.92146 A22 1.92889 0.00000 0.00000 0.00000 0.00000 1.92890 A23 1.86862 -0.00000 0.00000 -0.00000 -0.00000 1.86862 A24 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A25 1.89903 0.00000 0.00000 0.00000 0.00000 1.89903 A26 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 A27 1.93618 -0.00000 0.00000 -0.00000 -0.00000 1.93618 A28 1.91490 0.00000 0.00000 0.00001 0.00001 1.91491 A29 1.89024 -0.00000 0.00000 -0.00000 -0.00000 1.89023 A30 1.91556 -0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.91165 0.00000 0.00000 0.00000 0.00000 1.91166 A32 1.89467 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A33 1.91640 0.00000 0.00000 0.00000 0.00000 1.91641 A34 1.93360 0.00000 0.00000 0.00000 0.00000 1.93360 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89998 A37 1.89182 0.00000 0.00000 0.00000 0.00000 1.89182 A38 1.89417 0.00000 0.00000 0.00000 0.00000 1.89417 A39 1.98111 0.00000 0.00000 0.00000 0.00000 1.98111 A40 2.14715 -0.00000 0.00000 -0.00001 -0.00001 2.14714 A41 2.15493 0.00000 0.00000 0.00001 0.00001 2.15494 A42 1.92693 -0.00000 0.00000 -0.00001 -0.00001 1.92691 A43 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A44 2.24380 0.00000 0.00000 0.00001 0.00001 2.24381 A45 1.99049 0.00001 0.00000 0.00002 0.00002 1.99051 A46 2.08319 -0.00000 0.00000 -0.00001 -0.00001 2.08318 A47 2.20943 -0.00000 0.00000 -0.00001 -0.00001 2.20942 A48 2.11744 -0.00001 0.00000 -0.00004 -0.00004 2.11740 A49 2.08918 -0.00001 0.00000 -0.00005 -0.00005 2.08914 A50 2.07657 0.00002 0.00000 0.00009 0.00009 2.07665 A51 2.10783 0.00001 0.00000 0.00003 0.00003 2.10785 A52 2.09501 0.00000 0.00000 0.00001 0.00001 2.09501 A53 2.08011 -0.00001 0.00000 -0.00003 -0.00003 2.08007 A54 2.09102 -0.00003 0.00000 -0.00009 -0.00009 2.09093 A55 2.10481 0.00002 0.00000 0.00005 0.00005 2.10486 A56 2.08730 0.00001 0.00000 0.00004 0.00004 2.08734 A57 2.09368 -0.00001 0.00000 -0.00002 -0.00002 2.09366 A58 2.09722 -0.00001 0.00000 -0.00002 -0.00002 2.09720 A59 2.09228 0.00001 0.00000 0.00004 0.00004 2.09232 A60 2.09214 -0.00003 0.00000 -0.00009 -0.00009 2.09205 A61 2.08763 0.00001 0.00000 0.00004 0.00004 2.08767 A62 2.10341 0.00002 0.00000 0.00005 0.00005 2.10347 A63 2.10647 0.00001 0.00000 0.00003 0.00003 2.10649 A64 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 A65 2.09776 -0.00001 0.00000 -0.00003 -0.00003 2.09773 A66 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A67 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A68 2.04738 0.00000 0.00000 0.00000 0.00000 2.04738 A69 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A70 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A71 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A72 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A73 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 A74 2.13204 -0.00000 0.00000 -0.00000 -0.00000 2.13204 A75 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A76 2.09500 -0.00000 0.00000 -0.00000 -0.00000 2.09499 A77 2.12201 -0.00000 0.00000 -0.00000 -0.00000 2.12201 A78 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A79 2.12207 0.00000 0.00000 0.00000 0.00000 2.12207 A80 2.07939 0.00000 0.00000 0.00000 0.00000 2.07939 A81 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A82 2.05352 0.00000 0.00000 0.00000 0.00000 2.05353 A83 2.14433 -0.00000 0.00000 -0.00000 -0.00000 2.14433 A84 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13974 A85 3.14472 0.00000 0.00000 0.00001 0.00001 3.14473 D1 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D2 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D3 0.00841 -0.00000 0.00000 -0.00000 -0.00000 0.00841 D4 -3.10450 -0.00000 0.00000 -0.00000 -0.00000 -3.10450 D5 1.18996 -0.00000 0.00000 -0.00001 -0.00001 1.18995 D6 -0.92812 -0.00000 0.00000 -0.00001 -0.00001 -0.92813 D7 -3.03162 -0.00000 0.00000 -0.00001 -0.00001 -3.03162 D8 0.01232 0.00000 0.00000 0.00000 0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 -0.00000 0.00000 -0.00000 -0.00000 3.12939 D12 -3.03823 0.00000 0.00000 0.00000 0.00000 -3.03823 D13 0.10631 0.00000 0.00000 0.00000 0.00000 0.10631 D14 -1.58747 0.00000 0.00000 0.00000 0.00000 -1.58747 D15 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 D16 0.50329 0.00000 0.00000 0.00000 0.00000 0.50330 D17 1.42481 0.00000 0.00000 0.00000 0.00000 1.42481 D18 -0.71535 0.00000 0.00000 0.00000 0.00000 -0.71534 D19 -2.76761 0.00000 0.00000 0.00000 0.00000 -2.76761 D20 -0.00605 -0.00000 0.00000 -0.00000 -0.00000 -0.00605 D21 3.12779 -0.00000 0.00000 -0.00000 -0.00000 3.12779 D22 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D23 -3.13630 0.00000 0.00000 0.00000 0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 -0.00000 0.00000 -0.00000 -0.00000 -0.00712 D27 3.13242 0.00000 0.00000 0.00000 0.00000 3.13243 D28 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D29 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D30 0.88153 -0.00000 0.00000 -0.00000 -0.00000 0.88153 D31 3.00798 0.00000 0.00000 0.00000 0.00000 3.00798 D32 -1.16123 -0.00000 0.00000 -0.00000 -0.00000 -1.16124 D33 3.01141 -0.00000 0.00000 -0.00000 -0.00000 3.01141 D34 -1.14533 0.00000 0.00000 0.00000 0.00000 -1.14533 D35 0.96864 -0.00000 0.00000 -0.00000 -0.00000 0.96864 D36 -1.17263 -0.00000 0.00000 -0.00000 -0.00000 -1.17263 D37 0.95382 0.00000 0.00000 0.00000 0.00000 0.95382 D38 3.06779 -0.00000 0.00000 -0.00000 -0.00000 3.06779 D39 -1.02031 0.00000 0.00000 0.00000 0.00000 -1.02031 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09909 D41 -3.11879 0.00000 0.00000 0.00000 0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02290 -0.00000 0.00000 -0.00000 -0.00000 -1.02291 D44 1.04240 -0.00000 0.00000 -0.00000 -0.00000 1.04240 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11790 D47 -1.05259 -0.00000 0.00000 -0.00000 -0.00000 -1.05259 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D50 2.02714 -0.00000 0.00000 -0.00000 -0.00000 2.02714 D51 -1.06775 -0.00000 0.00000 -0.00000 -0.00000 -1.06775 D52 -2.15161 -0.00000 0.00000 -0.00000 -0.00000 -2.15161 D53 1.03670 -0.00000 0.00000 -0.00000 -0.00000 1.03669 D54 0.99817 0.00000 0.00000 0.00000 0.00000 0.99818 D55 3.09742 0.00000 0.00000 0.00000 0.00000 3.09742 D56 -1.08682 0.00000 0.00000 0.00000 0.00000 -1.08681 D57 -1.12083 -0.00000 0.00000 -0.00000 -0.00000 -1.12084 D58 0.97841 -0.00000 0.00000 -0.00000 -0.00000 0.97841 D59 3.07736 -0.00000 0.00000 -0.00000 -0.00000 3.07736 D60 3.08388 -0.00000 0.00000 -0.00000 -0.00000 3.08388 D61 -1.10006 0.00000 0.00000 0.00000 0.00000 -1.10006 D62 0.99889 0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.33738 0.00000 0.00000 0.00001 0.00001 2.33739 D64 -0.80197 0.00000 0.00000 0.00001 0.00001 -0.80196 D65 -1.81407 0.00000 0.00000 0.00001 0.00001 -1.81406 D66 1.32976 0.00000 0.00000 0.00001 0.00001 1.32977 D67 0.27482 0.00000 0.00000 0.00001 0.00001 0.27483 D68 -2.86454 0.00000 0.00000 0.00001 0.00001 -2.86453 D69 -0.01429 0.00000 0.00000 0.00000 0.00000 -0.01429 D70 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03168 0.00000 0.00000 0.00000 0.00000 -0.03167 D73 2.84782 0.00000 0.00000 0.00002 0.00002 2.84784 D74 -0.29323 0.00000 0.00000 0.00002 0.00002 -0.29322 D75 -0.30849 0.00000 0.00000 0.00001 0.00001 -0.30848 D76 2.83364 0.00000 0.00000 0.00001 0.00001 2.83365 D77 3.12856 -0.00000 0.00000 -0.00000 -0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01356 -0.00000 0.00000 -0.00000 -0.00000 -0.01357 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13195 0.00000 0.00000 0.00000 0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 0.00000 0.00000 0.00000 0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11086 -0.00000 0.00000 -0.00000 -0.00000 -3.11086 D88 0.01948 -0.00000 0.00000 -0.00000 -0.00000 0.01948 D89 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D90 0.00307 0.00000 0.00000 0.00000 0.00000 0.00307 D91 0.01076 0.00000 0.00000 0.00000 0.00000 0.01076 D92 -3.12737 -0.00000 0.00000 -0.00000 -0.00000 -3.12738 D93 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D94 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D95 -0.00642 -0.00000 0.00000 -0.00000 -0.00000 -0.00642 D96 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D97 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D100 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D101 -3.09797 0.00000 0.00000 0.00000 0.00000 -3.09797 D102 0.02882 0.00000 0.00000 0.00000 0.00000 0.02882 D103 -0.00074 0.00000 0.00000 0.00000 0.00000 -0.00074 D104 3.12606 -0.00000 0.00000 -0.00000 -0.00000 3.12606 D105 -0.03496 -0.00000 0.00000 -0.00000 -0.00000 -0.03496 D106 3.09509 -0.00000 0.00000 -0.00000 -0.00000 3.09509 D107 -3.13112 -0.00000 0.00000 -0.00000 -0.00000 -3.13112 D108 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D109 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D110 0.00223 -0.00000 0.00000 -0.00000 -0.00000 0.00223 D111 0.01479 0.00000 0.00000 0.00000 0.00000 0.01479 D112 -3.12440 0.00000 0.00000 0.00000 0.00000 -3.12440 D113 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D120 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D121 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D122 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D123 -0.00982 0.00000 0.00000 0.00000 0.00000 -0.00982 D124 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.014438 0.000002 NO RMS Force 0.000896 0.000001 NO Maximum Displacement 0.033043 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-9.111481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998090 7.960940 6.676770 2 9 0 -2.063378 10.764511 2.813148 3 9 0 2.428117 9.543173 0.019412 4 8 0 1.047337 8.398987 4.456347 5 7 0 1.089357 11.115906 5.117638 6 7 0 2.052284 10.814130 6.012442 7 7 0 2.795973 12.355913 4.528872 8 7 0 -0.522301 7.365068 6.469320 9 7 0 3.799548 4.343923 11.942559 10 6 0 3.049354 11.585800 5.618181 11 6 0 1.553959 12.025499 4.237759 12 6 0 -0.155776 10.396210 5.119428 13 6 0 -0.093584 9.161721 4.176095 14 6 0 -1.386005 8.299031 4.350502 15 6 0 -1.354350 7.073000 3.431024 16 6 0 -1.511506 7.857975 5.780235 17 6 0 -2.202992 7.294633 8.044393 18 6 0 -0.885008 7.046982 7.757589 19 6 0 3.019587 4.801174 11.244384 20 6 0 0.116424 6.480672 8.667625 21 6 0 -0.086340 6.463615 10.054825 22 6 0 0.860452 5.911909 10.902942 23 6 0 2.040327 5.370780 10.372432 24 6 0 2.258229 5.393650 8.988283 25 6 0 1.302762 5.944453 8.147922 26 6 0 0.035802 9.647291 2.741447 27 6 0 1.180393 9.352261 2.001643 28 6 0 1.317409 9.841177 0.709881 29 6 0 0.344285 10.630069 0.111242 30 6 0 -0.802745 10.932049 0.839329 31 6 0 -0.936539 10.439992 2.128336 32 1 0 3.994815 11.597810 6.142383 33 1 0 0.957960 12.408525 3.421328 34 1 0 0.911080 8.007988 5.338904 35 1 0 -2.250500 8.921071 4.100931 36 1 0 -2.741375 7.098757 8.960856 37 1 0 -0.983142 6.905714 10.478540 38 1 0 0.702426 5.903714 11.976643 39 1 0 3.174751 4.977243 8.582681 40 1 0 1.463397 5.959712 7.075216 41 1 0 1.963136 8.752168 2.448937 42 1 0 0.488658 10.996810 -0.899283 43 1 0 -1.595859 11.543987 0.422396 44 1 0 -0.965783 11.065364 4.823722 45 1 0 -0.324132 10.071365 6.147952 46 1 0 -0.461173 6.479324 3.636657 47 1 0 -2.237820 6.448035 3.587061 48 1 0 -1.328789 7.382930 2.383028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864286 0.000000 3 F 8.733133 5.428642 0.000000 4 O 4.635477 4.239381 4.785614 0.000000 5 N 5.393693 3.920955 5.500697 2.796555 0.000000 6 N 5.838519 5.213120 6.137832 3.043726 1.348693 7 N 7.582903 5.393474 5.327481 4.326690 2.190160 8 N 2.554923 5.224818 7.419597 2.754054 4.300380 9 N 9.328410 12.607300 13.079543 8.947714 9.989216 10 C 7.129643 5.889206 5.992034 3.938745 2.076760 11 C 6.571953 4.087142 4.971976 3.668247 1.348110 12 C 4.053962 3.015546 5.780514 2.424058 1.438166 13 C 4.016392 2.882126 4.876730 1.400716 2.470767 14 C 2.850377 2.983435 5.903707 2.437693 3.827624 15 C 3.745022 3.809428 5.661087 2.928760 5.016120 16 C 1.739054 4.190002 7.179666 2.931391 4.221095 17 C 1.716547 6.278970 9.534328 4.965713 5.831602 18 C 2.543345 6.297307 8.779928 4.057102 5.236755 19 C 8.188996 11.510155 12.199852 7.931676 9.007700 20 C 3.981821 7.574808 9.461206 4.720318 5.918987 21 C 4.704415 8.651490 10.794244 6.031074 6.884904 22 C 6.078437 9.876299 11.579934 6.912241 7.784839 23 C 6.764058 10.152610 11.168897 6.719831 7.843703 24 C 6.289909 9.254983 9.883726 5.571064 7.006595 25 C 4.972708 7.938744 8.960462 4.440462 5.997673 26 C 5.247385 2.379050 3.625395 2.349968 2.985480 27 C 6.422796 3.629744 2.350001 2.636665 3.581641 28 C 7.600171 4.087297 1.341352 4.023538 4.594047 29 C 7.835935 3.621492 2.352049 4.934769 5.084798 30 C 6.908166 2.348026 3.611055 4.787696 4.681643 31 C 5.575298 1.357956 4.070965 3.677104 3.673831 32 H 7.900197 6.962750 6.645814 4.665063 3.118336 33 H 6.784486 3.493014 4.684510 4.141937 2.136725 34 H 4.132034 4.777579 5.740661 0.974861 3.120881 35 H 2.848805 2.256473 6.239813 3.357771 4.123790 36 H 2.454854 7.189697 10.613587 6.027897 6.751468 37 H 4.430234 8.649593 11.313100 6.528363 7.124622 38 H 6.783410 10.735300 12.617410 7.930965 8.623376 39 H 7.116102 9.706595 9.733178 5.767223 7.351094 40 H 4.905969 7.327308 7.972217 3.603004 5.527961 41 H 6.566154 4.516081 2.597015 2.234528 3.670519 42 H 8.875275 4.510985 2.592019 5.978593 6.048004 43 H 7.343139 2.557705 4.511988 5.757627 5.425766 44 H 4.147471 2.310332 6.075938 3.361128 2.076666 45 H 3.447259 3.824440 6.738906 2.745779 2.037293 46 H 4.227697 4.648446 5.551543 2.575383 5.108360 47 H 3.523237 4.388774 6.639200 3.918435 5.933110 48 H 4.642939 3.487078 4.936363 3.313155 5.221171 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328193 6.299588 0.000000 9 N 8.948899 10.961838 7.600135 0.000000 10 C 1.321009 1.357891 5.594259 9.643928 0.000000 11 C 2.205730 1.317770 5.568692 11.109151 2.082092 12 C 2.418194 3.591937 3.338319 9.941323 3.454959 13 C 3.272212 4.321672 2.944595 9.934064 4.223012 14 C 4.572702 5.829155 2.471368 10.008605 5.664122 15 C 5.680223 6.807321 3.163677 10.317789 6.673952 16 C 4.636095 6.352301 1.302430 8.861721 5.892740 17 C 5.884136 7.935054 2.304460 7.741633 7.203316 18 C 5.085728 7.222117 1.375635 6.838536 6.376296 19 C 8.028981 10.110498 6.474547 1.142307 8.813978 20 C 5.438420 7.669923 2.454114 5.371805 6.630500 21 C 6.312017 8.576891 3.722705 4.812147 7.466805 22 C 7.026324 9.268235 4.866280 3.489653 8.056863 23 C 6.974217 9.138395 5.077256 2.571886 7.889709 24 C 6.187055 8.285446 4.238279 3.493615 7.094096 25 C 5.369898 7.512257 2.857745 4.816110 6.424560 26 C 4.015859 4.260289 4.406479 11.267296 4.595097 27 C 4.357036 4.244869 5.177667 11.435263 4.643388 28 C 5.440940 4.805699 6.533512 12.749662 5.489513 29 C 6.146161 5.338986 7.199747 13.835987 6.209444 30 C 5.909839 5.347045 6.670742 13.706431 6.172802 31 C 4.915213 4.833733 5.335812 12.486454 5.420262 32 H 2.098682 2.148339 6.198978 9.289728 1.081124 33 H 3.233189 2.146558 6.076008 12.071612 3.142764 34 H 3.103294 4.807642 1.935398 8.085597 4.177434 35 H 5.074594 6.119491 3.319199 10.910752 6.123013 36 H 6.743613 8.828499 3.347083 7.698268 8.052303 37 H 6.666000 8.909822 4.061678 5.619631 7.860491 38 H 7.842576 10.073882 5.828046 3.467892 8.844446 39 H 6.475748 8.427432 4.882233 3.475665 7.244102 40 H 5.004163 7.012204 2.507016 5.635549 6.024208 41 H 4.118033 4.243433 4.925943 10.627036 4.387875 42 H 7.088740 6.052746 8.276949 14.836974 7.027190 43 H 6.714928 6.067171 7.428404 14.617302 6.969644 44 H 3.253445 3.987889 4.073924 10.888710 4.125936 45 H 2.493475 4.192330 2.732506 9.131583 3.735583 46 H 5.545481 6.777856 2.968545 9.576100 6.505869 47 H 6.584091 7.818511 3.477266 10.521001 7.646980 48 H 6.031370 6.808000 4.165155 11.265879 6.877388 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304455 1.554898 0.000000 14 C 4.747912 2.550073 1.563651 0.000000 15 C 5.799684 3.915484 2.550965 1.532838 0.000000 16 C 5.398571 2.952509 2.506695 1.501472 2.481869 17 C 7.140464 4.729301 4.785326 3.914219 4.696007 18 C 6.566841 4.325391 4.233860 3.664269 4.352025 19 C 10.170139 8.882705 8.869437 8.897745 9.238026 20 C 7.241224 5.291053 5.235071 4.919480 5.471383 21 C 8.213611 6.310965 6.468331 6.131655 6.771555 22 C 9.070920 7.388553 7.531396 7.326622 7.879279 23 C 9.063997 7.594199 7.570957 7.521838 7.912303 24 C 8.188095 6.769126 6.548781 6.575005 6.837695 25 C 7.234058 5.578284 5.298679 5.214777 5.530189 26 C 3.193685 2.500475 1.520110 2.535429 3.005830 27 C 3.505134 3.549051 2.527363 3.634945 3.696361 28 C 4.156097 4.682141 3.803578 4.789654 4.712295 29 C 4.520916 5.038519 4.344054 5.137992 5.153547 30 C 4.277735 4.361759 3.843304 4.427337 4.681176 31 C 3.628509 3.091624 2.556925 3.118293 3.634308 32 H 3.125426 4.440460 5.149352 6.560946 7.512586 33 H 1.080964 2.858909 3.495304 4.821357 5.815041 34 H 4.214998 2.624873 1.921607 2.517587 3.105863 35 H 4.912241 2.757035 2.171601 1.093879 2.160376 36 H 8.064139 5.684637 5.844703 4.953085 5.701188 37 H 8.461467 6.448890 6.752903 6.297340 7.059268 38 H 9.904125 8.242599 8.490983 8.261787 8.867084 39 H 8.437016 7.242358 6.899991 7.053093 7.172485 40 H 6.697248 5.111687 4.591508 4.584274 4.739118 41 H 3.752599 3.784730 2.716782 3.877889 3.845753 42 H 5.346238 6.082836 5.428261 6.192948 6.127358 43 H 4.970936 5.045131 4.692790 5.099392 5.394432 44 H 2.759404 1.091476 2.191805 2.837803 4.246124 45 H 3.315826 1.091664 2.183763 2.738534 4.175313 46 H 5.931453 4.199271 2.760683 2.162457 1.092018 47 H 6.775626 4.719232 3.508391 2.175918 1.093366 48 H 5.770936 4.236000 2.811569 2.171052 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227137 1.371375 0.000000 19 C 7.728633 6.613064 5.696249 0.000000 20 C 3.589449 2.535871 1.466881 4.229510 0.000000 21 C 4.716722 3.035234 2.501097 3.718271 1.402044 22 C 5.971221 4.412246 3.772037 2.451975 2.423573 23 C 6.315847 5.208333 4.266689 1.429582 2.799933 24 C 5.529500 4.940360 3.758730 2.453709 2.423172 25 C 4.145794 3.758193 2.480779 3.720572 1.401791 26 C 3.850980 6.218394 5.724612 10.231704 6.719641 27 C 4.874112 7.224676 6.535373 10.465337 7.335760 28 C 6.135499 8.524856 7.894831 11.801475 8.721299 29 C 6.577685 8.974888 8.533246 12.848351 9.512156 30 C 5.862152 8.191729 7.934913 12.667401 9.052175 31 C 4.509297 6.818864 6.572949 11.425827 7.716686 32 H 6.666115 7.781246 6.865246 8.554282 6.899556 33 H 5.689482 7.583945 7.137635 11.105057 7.960607 34 H 2.467022 4.186405 3.162198 7.043022 3.747607 35 H 2.120459 4.265964 4.329888 9.786537 5.693205 36 H 3.493614 1.080800 2.212833 6.609241 2.938542 37 H 4.822867 2.750339 2.726383 4.586660 2.160815 38 H 6.864118 5.083179 4.650530 2.668526 3.409674 39 H 6.173600 5.880491 4.631009 2.672029 3.408941 40 H 3.759045 4.020413 2.676339 4.598468 2.149768 41 H 4.895943 7.126721 6.261099 9.699811 6.873290 42 H 7.646496 10.046911 9.614028 13.865791 10.585830 43 H 6.503864 8.747597 8.633274 13.560358 9.826133 44 H 3.391176 5.110951 4.976093 9.815710 6.079981 45 H 2.538537 3.851862 3.471658 8.057853 4.408619 46 H 2.756593 4.809033 4.181381 8.532842 5.064016 47 H 2.706562 4.537152 4.425171 9.433297 5.599613 48 H 3.435122 5.729142 5.403305 10.202817 6.511441 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789147 2.426581 1.401383 0.000000 25 C 2.415660 2.790490 2.412788 1.386545 0.000000 26 C 7.977231 9.013497 8.974330 7.877538 6.674291 27 C 8.648852 9.548377 9.309231 8.102189 7.028859 28 C 10.035259 10.933730 10.671080 9.444447 8.396971 29 C 10.789793 11.789327 11.654557 10.482610 9.352106 30 C 10.266719 11.368568 11.396966 10.317407 9.095318 31 C 8.908627 10.036255 10.125401 9.095657 7.839626 32 H 7.636950 8.050877 7.777483 7.043187 6.574936 33 H 8.968601 9.909090 9.950839 9.049318 8.015223 34 H 5.061605 5.945975 5.793657 4.686954 3.507445 35 H 6.794964 8.062284 8.387341 7.527120 6.153378 36 H 2.940983 4.260687 5.276658 5.282440 4.283494 37 H 1.085928 2.136961 3.392439 3.874750 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875716 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875218 3.398724 2.147559 1.084774 41 H 8.202887 8.986277 8.615190 7.357293 6.387314 42 H 11.868992 12.856397 12.692968 11.501771 10.394276 43 H 10.994205 12.148893 12.261058 11.227425 9.971987 44 H 7.022390 8.176194 8.500186 7.739907 6.513089 45 H 5.323163 6.427615 6.747769 6.051205 4.866011 46 H 6.429124 7.407263 7.270284 6.100306 4.873301 47 H 6.816237 7.962966 8.093471 7.106292 5.795754 48 H 7.825937 8.918834 8.901138 7.775173 6.498328 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571775 5.487184 6.306056 7.116007 7.182075 33 H 2.989486 3.377237 3.751323 3.807384 3.456412 34 H 3.193777 3.607896 4.995352 5.875799 5.633251 35 H 2.757312 4.045240 5.007574 5.056797 4.096105 36 H 7.272468 8.299951 9.595478 10.015345 9.187580 37 H 8.271463 9.084286 10.456395 11.095664 10.447886 38 H 9.987372 10.565110 11.950806 12.777106 12.312168 39 H 8.110633 8.150356 9.438674 10.570301 10.547024 40 H 5.866670 6.109878 7.456847 8.459407 8.291310 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711084 3.937629 4.861614 4.910522 3.989955 45 H 3.451618 4.469069 5.685091 6.099245 5.399197 46 H 3.329324 3.690769 4.799107 5.505088 5.269581 47 H 4.014930 4.757338 5.694843 6.019800 5.451225 48 H 2.667940 3.212431 3.980548 4.301639 3.905890 31 32 33 34 35 31 C 0.000000 32 H 6.463077 0.000000 33 H 3.022595 4.157389 0.000000 34 H 4.431262 4.800190 4.800419 0.000000 35 H 2.815092 7.094817 4.787318 3.515948 0.000000 36 H 7.816944 8.576802 8.518514 5.223568 5.213507 37 H 9.067480 8.099264 9.157131 5.587391 6.807478 38 H 10.966001 8.792107 10.750408 6.966425 8.935942 39 H 9.402282 7.103483 9.315454 4.983143 8.066797 40 H 7.092546 6.250312 7.429236 2.741398 5.604377 41 H 3.370408 5.085955 3.914699 3.164259 4.529055 42 H 3.392301 7.889195 4.569558 6.930114 6.067439 43 H 2.136292 7.998549 4.032743 6.554395 4.565070 44 H 2.767138 5.160416 2.733418 3.624304 2.602099 45 H 4.082675 4.580761 3.813208 2.537287 3.037164 46 H 4.264726 7.234182 6.100469 2.667871 3.062576 47 H 4.444877 8.479127 6.765199 3.926574 2.525892 48 H 3.092629 7.761360 5.618175 3.760972 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.330668 0.000000 38 H 4.731053 2.467682 0.000000 39 H 6.296379 4.959976 4.299968 0.000000 40 H 4.746911 4.296870 4.960464 2.483231 0.000000 41 H 8.201907 8.750112 10.023984 7.303484 5.426785 42 H 11.083784 12.180235 13.848278 11.548070 9.482357 43 H 9.694204 11.091215 13.061219 11.509610 9.208864 44 H 6.000215 7.019969 8.977184 8.266742 6.085870 45 H 4.753093 5.404594 7.238562 6.642301 4.578292 46 H 5.824956 6.875000 8.440418 6.319758 3.974626 47 H 5.436422 7.019699 8.906539 7.511018 5.109275 48 H 6.733793 8.116928 9.917225 8.031494 5.642559 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423691 5.905327 4.471884 0.000000 45 H 4.544731 7.154061 6.047140 1.775763 0.000000 46 H 3.528990 6.471832 6.104900 4.763982 4.384990 47 H 4.924672 6.946389 6.032906 4.946427 4.832069 48 H 3.565940 5.209300 4.607581 4.432728 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344372 0.0740788 0.0661353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.9364247672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3136.8820780183 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-78766.chk" B after Tr= -0.000534 0.000232 -0.000349 Rot= 1.000000 -0.000000 0.000015 0.000015 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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(RAPF) = -1794.24156639 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0072 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002203 0.000007443 -0.000028035 2 9 0.000002198 0.000000912 -0.000004331 3 9 0.000007259 -0.000000172 -0.000003847 4 8 0.000002629 0.000005820 -0.000012177 5 7 0.000004718 0.000002303 0.000001525 6 7 -0.000001339 0.000003467 -0.000003961 7 7 0.000005657 0.000004062 0.000001180 8 7 -0.000005751 0.000011290 0.000003736 9 7 0.035489145 -0.020800028 0.031763460 10 6 -0.000003291 0.000001218 -0.000000885 11 6 -0.000004174 -0.000003172 0.000004409 12 6 -0.000005603 -0.000003553 0.000002017 13 6 -0.000002087 -0.000009190 0.000001789 14 6 0.000001419 -0.000005176 0.000000400 15 6 -0.000000302 0.000004249 -0.000003503 16 6 -0.000024097 0.000006968 -0.000000608 17 6 0.000028058 -0.000008628 -0.000005706 18 6 -0.000042078 0.000008369 -0.000006999 19 6 -0.034532609 0.020243186 -0.030908922 20 6 0.000093123 -0.000049124 0.000083830 21 6 -0.000078528 0.000053765 -0.000152597 22 6 0.000461207 -0.000213751 -0.000206584 23 6 -0.001132943 0.000663529 -0.001017845 24 6 -0.000087468 -0.000008843 0.000546405 25 6 -0.000145416 0.000075852 -0.000052371 26 6 0.000003219 0.000000732 0.000002629 27 6 -0.000000304 0.000002252 -0.000000886 28 6 -0.000005972 0.000002320 0.000004200 29 6 0.000002204 -0.000000044 -0.000000453 30 6 -0.000000402 0.000000366 0.000000148 31 6 -0.000001887 -0.000000144 0.000001176 32 1 -0.000001021 0.000001197 0.000001165 33 1 -0.000000902 -0.000000081 0.000000705 34 1 -0.000005847 -0.000006008 0.000014220 35 1 0.000002133 0.000000854 0.000000805 36 1 0.000003220 -0.000001857 -0.000003921 37 1 -0.000013578 0.000006950 -0.000014445 38 1 -0.000011172 0.000002350 0.000018193 39 1 0.000014686 -0.000004118 -0.000013655 40 1 -0.000014657 0.000006929 -0.000006583 41 1 -0.000000064 0.000000509 0.000001765 42 1 0.000000870 0.000000612 -0.000000005 43 1 0.000000194 -0.000000179 -0.000000379 44 1 0.000000164 -0.000000187 -0.000000807 45 1 -0.000002276 -0.000001891 -0.000001672 46 1 0.000000997 -0.000000269 0.000000672 47 1 0.000001330 0.000000497 0.000000547 48 1 0.000001545 -0.000001587 -0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.035489145 RMS 0.006045052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051971630 RMS 0.003224577 Search for a local minimum. Step number 288 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313779 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28634 -0.00002 0.00000 -0.00002 -0.00002 3.28632 R2 3.24380 0.00003 0.00000 0.00003 0.00003 3.24383 R3 2.56617 -0.00000 0.00000 -0.00000 -0.00000 2.56616 R4 2.53479 0.00001 0.00000 0.00001 0.00001 2.53480 R5 2.64697 -0.00000 0.00000 -0.00000 -0.00000 2.64697 R6 1.84222 0.00002 0.00000 0.00002 0.00002 1.84224 R7 2.54866 -0.00000 0.00000 -0.00000 -0.00000 2.54866 R8 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R9 2.71774 0.00001 0.00000 0.00001 0.00001 2.71775 R10 2.49635 0.00000 0.00000 0.00000 0.00000 2.49635 R11 2.56604 -0.00000 0.00000 -0.00000 -0.00000 2.56604 R12 2.49023 0.00000 0.00000 0.00000 0.00000 2.49023 R13 2.46124 0.00001 0.00000 0.00001 0.00001 2.46125 R14 2.59957 0.00001 0.00000 0.00000 0.00000 2.59958 R15 2.15865 0.05197 0.00000 0.05000 0.05000 2.20865 R16 2.04303 0.00000 0.00000 0.00000 0.00000 2.04303 R17 2.04273 -0.00000 0.00000 -0.00000 -0.00000 2.04273 R18 2.93833 -0.00000 0.00000 -0.00000 -0.00000 2.93833 R19 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06294 R21 2.95487 -0.00001 0.00000 -0.00001 -0.00001 2.95487 R22 2.87259 0.00000 0.00000 0.00000 0.00000 2.87259 R23 2.89664 -0.00000 0.00000 -0.00000 -0.00000 2.89664 R24 2.83737 -0.00000 0.00000 -0.00000 -0.00000 2.83737 R25 2.06713 -0.00000 0.00000 -0.00000 -0.00000 2.06713 R26 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R27 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R28 2.06578 0.00000 0.00000 0.00000 0.00000 2.06578 R29 2.59152 -0.00002 0.00000 -0.00002 -0.00002 2.59151 R30 2.04242 -0.00000 0.00000 -0.00000 -0.00000 2.04241 R31 2.77200 0.00006 0.00000 0.00006 0.00006 2.77206 R32 2.70152 0.00140 0.00000 0.00135 0.00135 2.70286 R33 2.64948 -0.00014 0.00000 -0.00014 -0.00014 2.64934 R34 2.64900 -0.00014 0.00000 -0.00013 -0.00013 2.64887 R35 2.61855 0.00015 0.00000 0.00014 0.00014 2.61869 R36 2.05211 0.00001 0.00000 0.00001 0.00001 2.05211 R37 2.64991 -0.00039 0.00000 -0.00037 -0.00037 2.64954 R38 2.05092 0.00002 0.00000 0.00002 0.00002 2.05094 R39 2.64823 -0.00040 0.00000 -0.00038 -0.00038 2.64785 R40 2.62019 0.00015 0.00000 0.00014 0.00014 2.62033 R41 2.05096 0.00002 0.00000 0.00002 0.00002 2.05098 R42 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R43 2.63509 -0.00000 0.00000 -0.00000 -0.00000 2.63509 R44 2.63867 0.00000 0.00000 0.00000 0.00000 2.63868 R45 2.62288 0.00000 0.00000 0.00000 0.00000 2.62289 R46 2.04656 0.00000 0.00000 0.00000 0.00000 2.04656 R47 2.62372 -0.00000 0.00000 -0.00000 -0.00000 2.62372 R48 2.63003 0.00000 0.00000 0.00000 0.00000 2.63003 R49 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R50 2.61955 0.00000 0.00000 0.00000 0.00000 2.61955 R51 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 A1 1.56260 -0.00001 0.00000 -0.00001 -0.00001 1.56259 A2 1.86052 -0.00001 0.00000 -0.00001 -0.00001 1.86051 A3 1.91552 -0.00000 0.00000 -0.00000 -0.00000 1.91552 A4 2.10057 0.00001 0.00000 0.00001 0.00001 2.10058 A5 2.26118 -0.00000 0.00000 -0.00000 -0.00000 2.26118 A6 1.78255 0.00000 0.00000 0.00000 0.00000 1.78255 A7 1.78328 -0.00000 0.00000 -0.00000 -0.00000 1.78328 A8 1.96354 0.00002 0.00000 0.00001 0.00001 1.96356 A9 2.01515 0.00000 0.00000 0.00000 0.00000 2.01515 A10 2.11981 -0.00000 0.00000 -0.00000 -0.00000 2.11981 A11 2.14820 -0.00000 0.00000 -0.00000 -0.00000 2.14820 A12 1.92817 0.00000 0.00000 0.00000 0.00000 1.92817 A13 2.14363 -0.00000 0.00000 -0.00000 -0.00000 2.14363 A14 2.21139 -0.00000 0.00000 -0.00000 -0.00000 2.21138 A15 1.94113 0.00000 0.00000 0.00000 0.00000 1.94113 A16 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A17 1.85835 0.00000 0.00000 0.00000 0.00000 1.85835 A18 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A19 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A20 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A21 1.92146 0.00000 0.00000 0.00000 0.00000 1.92146 A22 1.92890 -0.00000 0.00000 -0.00000 -0.00000 1.92889 A23 1.86862 0.00000 0.00000 0.00000 0.00000 1.86862 A24 1.91484 -0.00000 0.00000 -0.00000 -0.00000 1.91484 A25 1.89903 -0.00000 0.00000 -0.00000 -0.00000 1.89903 A26 1.93035 0.00000 0.00000 0.00000 0.00000 1.93035 A27 1.93618 0.00000 0.00000 0.00000 0.00000 1.93618 A28 1.91491 -0.00001 0.00000 -0.00001 -0.00001 1.91490 A29 1.89023 0.00000 0.00000 0.00000 0.00000 1.89024 A30 1.91555 0.00001 0.00000 0.00001 0.00001 1.91556 A31 1.91166 -0.00000 0.00000 -0.00000 -0.00000 1.91165 A32 1.89466 0.00000 0.00000 0.00000 0.00000 1.89467 A33 1.91641 -0.00000 0.00000 -0.00000 -0.00000 1.91640 A34 1.93360 -0.00000 0.00000 -0.00000 -0.00000 1.93360 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.89998 0.00000 0.00000 0.00000 0.00000 1.89999 A37 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A38 1.89417 -0.00000 0.00000 -0.00000 -0.00000 1.89417 A39 1.98111 -0.00000 0.00000 -0.00000 -0.00000 1.98111 A40 2.14714 0.00001 0.00000 0.00001 0.00001 2.14714 A41 2.15494 -0.00001 0.00000 -0.00001 -0.00001 2.15493 A42 1.92691 0.00002 0.00000 0.00002 0.00002 1.92693 A43 2.11204 -0.00001 0.00000 -0.00001 -0.00001 2.11203 A44 2.24381 -0.00001 0.00000 -0.00001 -0.00001 2.24380 A45 1.99051 -0.00002 0.00000 -0.00002 -0.00002 1.99049 A46 2.08318 0.00001 0.00000 0.00001 0.00001 2.08319 A47 2.20942 0.00001 0.00000 0.00001 0.00001 2.20943 A48 2.11740 0.00004 0.00000 0.00004 0.00004 2.11744 A49 2.08914 0.00005 0.00000 0.00005 0.00005 2.08918 A50 2.07665 -0.00009 0.00000 -0.00009 -0.00009 2.07657 A51 2.10785 -0.00003 0.00000 -0.00003 -0.00003 2.10783 A52 2.09501 -0.00001 0.00000 -0.00001 -0.00001 2.09501 A53 2.08007 0.00003 0.00000 0.00003 0.00003 2.08011 A54 2.09093 0.00009 0.00000 0.00009 0.00009 2.09102 A55 2.10486 -0.00005 0.00000 -0.00005 -0.00005 2.10481 A56 2.08734 -0.00004 0.00000 -0.00004 -0.00004 2.08730 A57 2.09366 0.00002 0.00000 0.00002 0.00002 2.09368 A58 2.09720 0.00002 0.00000 0.00002 0.00002 2.09722 A59 2.09232 -0.00004 0.00000 -0.00004 -0.00004 2.09228 A60 2.09205 0.00009 0.00000 0.00009 0.00009 2.09214 A61 2.08767 -0.00004 0.00000 -0.00004 -0.00004 2.08763 A62 2.10347 -0.00006 0.00000 -0.00005 -0.00005 2.10341 A63 2.10649 -0.00003 0.00000 -0.00003 -0.00003 2.10647 A64 2.07894 -0.00000 0.00000 -0.00000 -0.00000 2.07894 A65 2.09773 0.00003 0.00000 0.00003 0.00003 2.09776 A66 2.09786 -0.00000 0.00000 -0.00000 -0.00000 2.09785 A67 2.13705 0.00001 0.00000 0.00001 0.00001 2.13706 A68 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 A69 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A70 2.08447 -0.00000 0.00000 -0.00000 -0.00000 2.08446 A71 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A72 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A73 2.07677 -0.00000 0.00000 -0.00000 -0.00000 2.07677 A74 2.13204 0.00000 0.00000 0.00000 0.00000 2.13204 A75 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A76 2.09499 0.00000 0.00000 0.00000 0.00000 2.09500 A77 2.12201 0.00000 0.00000 0.00000 0.00000 2.12201 A78 2.08173 0.00000 0.00000 0.00000 0.00000 2.08173 A79 2.12207 -0.00000 0.00000 -0.00000 -0.00000 2.12207 A80 2.07939 -0.00000 0.00000 -0.00000 -0.00000 2.07939 A81 2.08527 0.00000 0.00000 0.00000 0.00000 2.08527 A82 2.05353 -0.00000 0.00000 -0.00000 -0.00000 2.05352 A83 2.14433 0.00000 0.00000 0.00000 0.00000 2.14433 A84 3.13974 0.00001 0.00000 0.00001 0.00001 3.13974 A85 3.14473 -0.00001 0.00000 -0.00001 -0.00001 3.14472 D1 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D2 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D3 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D4 -3.10450 0.00000 0.00000 0.00000 0.00000 -3.10450 D5 1.18995 0.00000 0.00000 0.00000 0.00000 1.18995 D6 -0.92813 0.00000 0.00000 0.00000 0.00000 -0.92813 D7 -3.03162 -0.00000 0.00000 -0.00000 -0.00000 -3.03162 D8 0.01232 -0.00000 0.00000 -0.00000 -0.00000 0.01232 D9 3.04808 -0.00000 0.00000 -0.00000 -0.00000 3.04808 D10 -0.01515 -0.00000 0.00000 -0.00000 -0.00000 -0.01515 D11 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D12 -3.03823 -0.00000 0.00000 -0.00000 -0.00000 -3.03823 D13 0.10631 -0.00000 0.00000 -0.00000 -0.00000 0.10631 D14 -1.58747 0.00000 0.00000 0.00000 0.00000 -1.58747 D15 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 D16 0.50330 0.00000 0.00000 0.00000 0.00000 0.50330 D17 1.42481 0.00000 0.00000 0.00000 0.00000 1.42481 D18 -0.71534 0.00000 0.00000 0.00000 0.00000 -0.71534 D19 -2.76761 -0.00000 0.00000 -0.00000 -0.00000 -2.76761 D20 -0.00605 0.00000 0.00000 0.00000 0.00000 -0.00605 D21 3.12779 0.00000 0.00000 0.00000 0.00000 3.12779 D22 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D23 -3.13630 -0.00000 0.00000 -0.00000 -0.00000 -3.13630 D24 0.01046 0.00000 0.00000 0.00000 0.00000 0.01046 D25 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D26 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D27 3.13243 0.00000 0.00000 0.00000 0.00000 3.13243 D28 0.01400 -0.00000 0.00000 -0.00000 -0.00000 0.01400 D29 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D30 0.88153 0.00000 0.00000 0.00000 0.00000 0.88153 D31 3.00798 -0.00000 0.00000 -0.00000 -0.00000 3.00798 D32 -1.16124 0.00000 0.00000 0.00000 0.00000 -1.16123 D33 3.01141 0.00000 0.00000 0.00000 0.00000 3.01141 D34 -1.14533 -0.00000 0.00000 -0.00000 -0.00000 -1.14533 D35 0.96864 0.00000 0.00000 0.00000 0.00000 0.96864 D36 -1.17263 0.00000 0.00000 0.00000 0.00000 -1.17263 D37 0.95382 -0.00000 0.00000 -0.00000 -0.00000 0.95381 D38 3.06779 0.00000 0.00000 0.00000 0.00000 3.06779 D39 -1.02031 -0.00000 0.00000 -0.00000 -0.00000 -1.02031 D40 1.09909 -0.00000 0.00000 -0.00000 -0.00000 1.09908 D41 -3.11879 -0.00000 0.00000 -0.00000 -0.00000 -3.11879 D42 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D43 -1.02291 0.00000 0.00000 0.00000 0.00000 -1.02291 D44 1.04240 -0.00000 0.00000 -0.00000 -0.00000 1.04240 D45 1.04590 -0.00000 0.00000 -0.00000 -0.00000 1.04590 D46 -3.11790 -0.00000 0.00000 -0.00000 -0.00000 -3.11790 D47 -1.05259 -0.00000 0.00000 -0.00000 -0.00000 -1.05259 D48 -0.04904 -0.00000 0.00000 -0.00000 -0.00000 -0.04904 D49 3.13926 -0.00000 0.00000 -0.00000 -0.00000 3.13926 D50 2.02714 0.00000 0.00000 0.00000 0.00000 2.02714 D51 -1.06775 0.00000 0.00000 0.00000 0.00000 -1.06775 D52 -2.15161 0.00000 0.00000 0.00000 0.00000 -2.15161 D53 1.03669 0.00000 0.00000 0.00000 0.00000 1.03669 D54 0.99818 -0.00000 0.00000 -0.00000 -0.00000 0.99817 D55 3.09742 -0.00000 0.00000 -0.00000 -0.00000 3.09742 D56 -1.08681 -0.00000 0.00000 -0.00000 -0.00000 -1.08682 D57 -1.12084 0.00000 0.00000 0.00000 0.00000 -1.12083 D58 0.97841 0.00000 0.00000 0.00000 0.00000 0.97841 D59 3.07736 0.00000 0.00000 0.00000 0.00000 3.07736 D60 3.08388 0.00000 0.00000 0.00000 0.00000 3.08388 D61 -1.10006 -0.00000 0.00000 -0.00000 -0.00000 -1.10006 D62 0.99889 -0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.33739 0.00000 0.00000 0.00000 0.00000 2.33740 D64 -0.80196 0.00001 0.00000 0.00000 0.00000 -0.80196 D65 -1.81406 0.00000 0.00000 0.00000 0.00000 -1.81405 D66 1.32977 0.00000 0.00000 0.00000 0.00000 1.32978 D67 0.27483 0.00000 0.00000 0.00000 0.00000 0.27483 D68 -2.86453 0.00000 0.00000 0.00000 0.00000 -2.86452 D69 -0.01429 -0.00000 0.00000 -0.00000 -0.00000 -0.01429 D70 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D71 3.09586 0.00000 0.00000 0.00000 0.00000 3.09586 D72 -0.03167 -0.00000 0.00000 -0.00000 -0.00000 -0.03167 D73 2.84784 -0.00000 0.00000 -0.00000 -0.00000 2.84784 D74 -0.29322 -0.00000 0.00000 -0.00000 -0.00000 -0.29322 D75 -0.30848 -0.00000 0.00000 -0.00000 -0.00000 -0.30848 D76 2.83365 -0.00000 0.00000 -0.00000 -0.00000 2.83365 D77 3.12856 0.00000 0.00000 0.00000 0.00000 3.12856 D78 -0.03696 0.00000 0.00000 0.00000 0.00000 -0.03696 D79 -0.01357 0.00000 0.00000 0.00000 0.00000 -0.01356 D80 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D81 -3.13195 -0.00000 0.00000 -0.00000 -0.00000 -3.13195 D82 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D83 0.01017 -0.00000 0.00000 -0.00000 -0.00000 0.01017 D84 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D85 0.00701 0.00000 0.00000 0.00000 0.00000 0.00701 D86 3.13735 0.00000 0.00000 0.00000 0.00000 3.13735 D87 -3.11086 0.00000 0.00000 0.00000 0.00000 -3.11086 D88 0.01948 0.00000 0.00000 0.00000 0.00000 0.01948 D89 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D90 0.00307 -0.00000 0.00000 -0.00000 -0.00000 0.00307 D91 0.01076 -0.00000 0.00000 -0.00000 -0.00000 0.01076 D92 -3.12738 -0.00000 0.00000 -0.00000 -0.00000 -3.12738 D93 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D94 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D95 -0.00642 0.00000 0.00000 0.00000 0.00000 -0.00642 D96 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D97 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D98 -3.13537 0.00000 0.00000 0.00000 0.00000 -3.13537 D99 3.13917 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D101 -3.09797 -0.00000 0.00000 -0.00000 -0.00000 -3.09797 D102 0.02882 -0.00000 0.00000 -0.00000 -0.00000 0.02882 D103 -0.00074 -0.00000 0.00000 -0.00000 -0.00000 -0.00074 D104 3.12606 0.00000 0.00000 0.00000 0.00000 3.12606 D105 -0.03496 0.00000 0.00000 0.00000 0.00000 -0.03496 D106 3.09509 0.00000 0.00000 0.00000 0.00000 3.09509 D107 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D108 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 0.00223 0.00000 0.00000 0.00000 0.00000 0.00223 D111 0.01479 -0.00000 0.00000 -0.00000 -0.00000 0.01479 D112 -3.12440 -0.00000 0.00000 -0.00000 -0.00000 -3.12440 D113 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D114 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D115 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D116 3.13771 -0.00000 0.00000 -0.00000 -0.00000 3.13771 D117 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D118 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D119 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D120 0.00201 -0.00000 0.00000 -0.00000 -0.00000 0.00201 D121 3.13169 -0.00000 0.00000 -0.00000 -0.00000 3.13169 D122 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D123 -0.00982 -0.00000 0.00000 -0.00000 -0.00000 -0.00982 D124 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 Item Value Threshold Converged? Maximum Force 0.051972 0.000002 NO RMS Force 0.003225 0.000001 NO Maximum Displacement 0.033058 0.000006 NO RMS Displacement 0.003138 0.000004 NO Predicted change in Energy=-6.964140D-05 Optimization stopped. -- Number of steps exceeded, NStep= 288 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.739 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7166 -DE/DX = 0.0 ! ! R3 R(2,31) 1.358 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3414 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4007 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9749 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3481 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4382 -DE/DX = 0.0 ! ! R10 R(6,10) 1.321 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3579 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3178 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3024 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3756 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1688 -DE/DX = 0.052 ! ! R16 R(10,32) 1.0811 -DE/DX = 0.0 ! ! R17 R(11,33) 1.081 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5549 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0915 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5636 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5328 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5015 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0934 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0932 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3714 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0808 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4669 -DE/DX = 0.0001 ! ! R32 R(19,23) 1.4303 -DE/DX = 0.0014 ! ! R33 R(20,21) 1.402 -DE/DX = -0.0001 ! ! R34 R(20,25) 1.4017 -DE/DX = -0.0001 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0001 ! ! R36 R(21,37) 1.0859 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4021 -DE/DX = -0.0004 ! ! R38 R(22,38) 1.0853 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4012 -DE/DX = -0.0004 ! ! R40 R(24,25) 1.3866 -DE/DX = 0.0001 ! ! R41 R(24,39) 1.0853 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0848 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3944 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3963 -DE/DX = 0.0 ! ! R45 R(27,28) 1.388 -DE/DX = 0.0 ! ! R46 R(27,41) 1.083 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3884 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3918 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0847 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3862 -DE/DX = 0.0 ! ! R51 R(30,43) 1.085 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.53 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.5996 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7512 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.3544 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5559 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1325 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.1741 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5036 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.4598 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4561 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.0826 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.476 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8208 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.703 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.2183 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.5954 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4756 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6133 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9689 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8587 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0915 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5175 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.064 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7124 -DE/DX = 0.0 ! ! A25 A(12,13,26) 108.8064 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.601 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9352 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.7157 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.3027 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7533 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5297 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.5563 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8019 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7869 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4131 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8612 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.393 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.528 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5092 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.0223 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4684 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4048 -DE/DX = 0.0 ! ! A43 A(1,17,36) 121.0105 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5605 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0465 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.3579 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5908 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3201 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7014 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9785 -DE/DX = -0.0001 ! ! A51 A(20,21,22) 120.7695 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0352 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1813 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8065 -DE/DX = 0.0001 ! ! A55 A(21,22,38) 120.5968 -DE/DX = -0.0001 ! ! A56 A(23,22,38) 119.5937 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9593 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1618 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.8787 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8706 -DE/DX = 0.0001 ! ! A61 A(23,24,39) 119.6126 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5167 -DE/DX = -0.0001 ! ! A63 A(20,25,24) 120.6918 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1144 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1928 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.1981 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4443 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.3063 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0178 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.431 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5457 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.8527 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9902 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.1569 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.3834 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0344 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5821 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2741 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5854 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1405 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4774 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6581 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.8613 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.894 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1794 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0463 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) -179.9297 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4821 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -177.8748 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 68.1791 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -53.1777 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.6993 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.7061 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.6421 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.8681 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.3009 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -174.078 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 6.091 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.9554 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.423 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.8367 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 81.6355 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -40.9862 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -158.5724 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.3468 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2092 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1487 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6967 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5995 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.5777 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.408 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.4748 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8019 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9398 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 50.5082 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.3444 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.5338 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 172.5411 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.6227 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 55.4991 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -67.1867 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.6496 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.7714 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.4593 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.9729 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.6936 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.9596 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.6082 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.7253 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.9255 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.6422 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.3088 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.8097 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.8665 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.1463 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1775 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -123.278 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.3982 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.1912 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.4691 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.27 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.219 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0589 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.3199 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6933 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0288 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2321 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 133.923 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.9489 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -103.9376 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.1905 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 15.7468 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.1251 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.819 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9862 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.38 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.8148 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.1691 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.8002 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.6745 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.3562 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2533 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.1176 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7772 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 177.8519 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4474 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1837 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5826 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.7863 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4016 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.7566 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.239 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.1161 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9778 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1761 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.6163 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.1854 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.831 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.048 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3677 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7533 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0164 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6434 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8615 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2345 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.5007 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.6515 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0423 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.1099 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -2.0032 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.3354 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4002 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0616 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9901 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1278 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.8475 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.0149 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9683 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0847 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.1061 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.7775 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0018 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9971 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8799 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.1154 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4325 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0825 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5629 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998090 7.960940 6.676770 2 9 0 -2.063378 10.764511 2.813148 3 9 0 2.428117 9.543173 0.019412 4 8 0 1.047337 8.398987 4.456347 5 7 0 1.089357 11.115906 5.117638 6 7 0 2.052284 10.814130 6.012442 7 7 0 2.795973 12.355913 4.528872 8 7 0 -0.522301 7.365068 6.469320 9 7 0 3.799548 4.343923 11.942559 10 6 0 3.049354 11.585800 5.618181 11 6 0 1.553959 12.025499 4.237759 12 6 0 -0.155776 10.396210 5.119428 13 6 0 -0.093584 9.161721 4.176095 14 6 0 -1.386005 8.299031 4.350502 15 6 0 -1.354350 7.073000 3.431024 16 6 0 -1.511506 7.857975 5.780235 17 6 0 -2.202992 7.294633 8.044393 18 6 0 -0.885008 7.046982 7.757589 19 6 0 3.019587 4.801174 11.244384 20 6 0 0.116424 6.480672 8.667625 21 6 0 -0.086340 6.463615 10.054825 22 6 0 0.860452 5.911909 10.902942 23 6 0 2.040327 5.370780 10.372432 24 6 0 2.258229 5.393650 8.988283 25 6 0 1.302762 5.944453 8.147922 26 6 0 0.035802 9.647291 2.741447 27 6 0 1.180393 9.352261 2.001643 28 6 0 1.317409 9.841177 0.709881 29 6 0 0.344285 10.630069 0.111242 30 6 0 -0.802745 10.932049 0.839329 31 6 0 -0.936539 10.439992 2.128336 32 1 0 3.994815 11.597810 6.142383 33 1 0 0.957960 12.408525 3.421328 34 1 0 0.911080 8.007988 5.338904 35 1 0 -2.250500 8.921071 4.100931 36 1 0 -2.741375 7.098757 8.960856 37 1 0 -0.983142 6.905714 10.478540 38 1 0 0.702426 5.903714 11.976643 39 1 0 3.174751 4.977243 8.582681 40 1 0 1.463397 5.959712 7.075216 41 1 0 1.963136 8.752168 2.448937 42 1 0 0.488658 10.996810 -0.899283 43 1 0 -1.595859 11.543987 0.422396 44 1 0 -0.965783 11.065364 4.823722 45 1 0 -0.324132 10.071365 6.147952 46 1 0 -0.461173 6.479324 3.636657 47 1 0 -2.237820 6.448035 3.587061 48 1 0 -1.328789 7.382930 2.383028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864286 0.000000 3 F 8.733133 5.428642 0.000000 4 O 4.635477 4.239381 4.785614 0.000000 5 N 5.393693 3.920955 5.500697 2.796555 0.000000 6 N 5.838519 5.213120 6.137832 3.043726 1.348693 7 N 7.582903 5.393474 5.327481 4.326690 2.190160 8 N 2.554923 5.224818 7.419597 2.754054 4.300380 9 N 9.328410 12.607300 13.079543 8.947714 9.989216 10 C 7.129643 5.889206 5.992034 3.938745 2.076760 11 C 6.571953 4.087142 4.971976 3.668247 1.348110 12 C 4.053962 3.015546 5.780514 2.424058 1.438166 13 C 4.016392 2.882126 4.876730 1.400716 2.470767 14 C 2.850377 2.983435 5.903707 2.437693 3.827624 15 C 3.745022 3.809428 5.661087 2.928760 5.016120 16 C 1.739054 4.190002 7.179666 2.931391 4.221095 17 C 1.716547 6.278970 9.534328 4.965713 5.831602 18 C 2.543345 6.297307 8.779928 4.057102 5.236755 19 C 8.188996 11.510155 12.199852 7.931676 9.007700 20 C 3.981821 7.574808 9.461206 4.720318 5.918987 21 C 4.704415 8.651490 10.794244 6.031074 6.884904 22 C 6.078437 9.876299 11.579934 6.912241 7.784839 23 C 6.764058 10.152610 11.168897 6.719831 7.843703 24 C 6.289909 9.254983 9.883726 5.571064 7.006595 25 C 4.972708 7.938744 8.960462 4.440462 5.997673 26 C 5.247385 2.379050 3.625395 2.349968 2.985480 27 C 6.422796 3.629744 2.350001 2.636665 3.581641 28 C 7.600171 4.087297 1.341352 4.023538 4.594047 29 C 7.835935 3.621492 2.352049 4.934769 5.084798 30 C 6.908166 2.348026 3.611055 4.787696 4.681643 31 C 5.575298 1.357956 4.070965 3.677104 3.673831 32 H 7.900197 6.962750 6.645814 4.665063 3.118336 33 H 6.784486 3.493014 4.684510 4.141937 2.136725 34 H 4.132034 4.777579 5.740661 0.974861 3.120881 35 H 2.848805 2.256473 6.239813 3.357771 4.123790 36 H 2.454854 7.189697 10.613587 6.027897 6.751468 37 H 4.430234 8.649593 11.313100 6.528363 7.124622 38 H 6.783410 10.735300 12.617410 7.930965 8.623376 39 H 7.116102 9.706595 9.733178 5.767223 7.351094 40 H 4.905969 7.327308 7.972217 3.603004 5.527961 41 H 6.566154 4.516081 2.597015 2.234528 3.670519 42 H 8.875275 4.510985 2.592019 5.978593 6.048004 43 H 7.343139 2.557705 4.511988 5.757627 5.425766 44 H 4.147471 2.310332 6.075938 3.361128 2.076666 45 H 3.447259 3.824440 6.738906 2.745779 2.037293 46 H 4.227697 4.648446 5.551543 2.575383 5.108360 47 H 3.523237 4.388774 6.639200 3.918435 5.933110 48 H 4.642939 3.487078 4.936363 3.313155 5.221171 6 7 8 9 10 6 N 0.000000 7 N 2.265203 0.000000 8 N 4.328193 6.299588 0.000000 9 N 8.948899 10.961838 7.600135 0.000000 10 C 1.321009 1.357891 5.594259 9.643928 0.000000 11 C 2.205730 1.317770 5.568692 11.109151 2.082092 12 C 2.418194 3.591937 3.338319 9.941323 3.454959 13 C 3.272212 4.321672 2.944595 9.934064 4.223012 14 C 4.572702 5.829155 2.471368 10.008605 5.664122 15 C 5.680223 6.807321 3.163677 10.317789 6.673952 16 C 4.636095 6.352301 1.302430 8.861721 5.892740 17 C 5.884136 7.935054 2.304460 7.741633 7.203316 18 C 5.085728 7.222117 1.375635 6.838536 6.376296 19 C 8.028981 10.110498 6.474547 1.142307 8.813978 20 C 5.438420 7.669923 2.454114 5.371805 6.630500 21 C 6.312017 8.576891 3.722705 4.812147 7.466805 22 C 7.026324 9.268235 4.866280 3.489653 8.056863 23 C 6.974217 9.138395 5.077256 2.571886 7.889709 24 C 6.187055 8.285446 4.238279 3.493615 7.094096 25 C 5.369898 7.512257 2.857745 4.816110 6.424560 26 C 4.015859 4.260289 4.406479 11.267296 4.595097 27 C 4.357036 4.244869 5.177667 11.435263 4.643388 28 C 5.440940 4.805699 6.533512 12.749662 5.489513 29 C 6.146161 5.338986 7.199747 13.835987 6.209444 30 C 5.909839 5.347045 6.670742 13.706431 6.172802 31 C 4.915213 4.833733 5.335812 12.486454 5.420262 32 H 2.098682 2.148339 6.198978 9.289728 1.081124 33 H 3.233189 2.146558 6.076008 12.071612 3.142764 34 H 3.103294 4.807642 1.935398 8.085597 4.177434 35 H 5.074594 6.119491 3.319199 10.910752 6.123013 36 H 6.743613 8.828499 3.347083 7.698268 8.052303 37 H 6.666000 8.909822 4.061678 5.619631 7.860491 38 H 7.842576 10.073882 5.828046 3.467892 8.844446 39 H 6.475748 8.427432 4.882233 3.475665 7.244102 40 H 5.004163 7.012204 2.507016 5.635549 6.024208 41 H 4.118033 4.243433 4.925943 10.627036 4.387875 42 H 7.088740 6.052746 8.276949 14.836974 7.027190 43 H 6.714928 6.067171 7.428404 14.617302 6.969644 44 H 3.253445 3.987889 4.073924 10.888710 4.125936 45 H 2.493475 4.192330 2.732506 9.131583 3.735583 46 H 5.545481 6.777856 2.968545 9.576100 6.505869 47 H 6.584091 7.818511 3.477266 10.521001 7.646980 48 H 6.031370 6.808000 4.165155 11.265879 6.877388 11 12 13 14 15 11 C 0.000000 12 C 2.520936 0.000000 13 C 3.304455 1.554898 0.000000 14 C 4.747912 2.550073 1.563651 0.000000 15 C 5.799684 3.915484 2.550965 1.532838 0.000000 16 C 5.398571 2.952509 2.506695 1.501472 2.481869 17 C 7.140464 4.729301 4.785326 3.914219 4.696007 18 C 6.566841 4.325391 4.233860 3.664269 4.352025 19 C 10.170139 8.882705 8.869437 8.897745 9.238026 20 C 7.241224 5.291053 5.235071 4.919480 5.471383 21 C 8.213611 6.310965 6.468331 6.131655 6.771555 22 C 9.070920 7.388553 7.531396 7.326622 7.879279 23 C 9.063997 7.594199 7.570957 7.521838 7.912303 24 C 8.188095 6.769126 6.548781 6.575005 6.837695 25 C 7.234058 5.578284 5.298679 5.214777 5.530189 26 C 3.193685 2.500475 1.520110 2.535429 3.005830 27 C 3.505134 3.549051 2.527363 3.634945 3.696361 28 C 4.156097 4.682141 3.803578 4.789654 4.712295 29 C 4.520916 5.038519 4.344054 5.137992 5.153547 30 C 4.277735 4.361759 3.843304 4.427337 4.681176 31 C 3.628509 3.091624 2.556925 3.118293 3.634308 32 H 3.125426 4.440460 5.149352 6.560946 7.512586 33 H 1.080964 2.858909 3.495304 4.821357 5.815041 34 H 4.214998 2.624873 1.921607 2.517587 3.105863 35 H 4.912241 2.757035 2.171601 1.093879 2.160376 36 H 8.064139 5.684637 5.844703 4.953085 5.701188 37 H 8.461467 6.448890 6.752903 6.297340 7.059268 38 H 9.904125 8.242599 8.490983 8.261787 8.867084 39 H 8.437016 7.242358 6.899991 7.053093 7.172485 40 H 6.697248 5.111687 4.591508 4.584274 4.739118 41 H 3.752599 3.784730 2.716782 3.877889 3.845753 42 H 5.346238 6.082836 5.428261 6.192948 6.127358 43 H 4.970936 5.045131 4.692790 5.099392 5.394432 44 H 2.759404 1.091476 2.191805 2.837803 4.246124 45 H 3.315826 1.091664 2.183763 2.738534 4.175313 46 H 5.931453 4.199271 2.760683 2.162457 1.092018 47 H 6.775626 4.719232 3.508391 2.175918 1.093366 48 H 5.770936 4.236000 2.811569 2.171052 1.093162 16 17 18 19 20 16 C 0.000000 17 C 2.433499 0.000000 18 C 2.227137 1.371375 0.000000 19 C 7.728633 6.613064 5.696249 0.000000 20 C 3.589449 2.535871 1.466881 4.229510 0.000000 21 C 4.716722 3.035234 2.501097 3.718271 1.402044 22 C 5.971221 4.412246 3.772037 2.451975 2.423573 23 C 6.315847 5.208333 4.266689 1.429582 2.799933 24 C 5.529500 4.940360 3.758730 2.453709 2.423172 25 C 4.145794 3.758193 2.480779 3.720572 1.401791 26 C 3.850980 6.218394 5.724612 10.231704 6.719641 27 C 4.874112 7.224676 6.535373 10.465337 7.335760 28 C 6.135499 8.524856 7.894831 11.801475 8.721299 29 C 6.577685 8.974888 8.533246 12.848351 9.512156 30 C 5.862152 8.191729 7.934913 12.667401 9.052175 31 C 4.509297 6.818864 6.572949 11.425827 7.716686 32 H 6.666115 7.781246 6.865246 8.554282 6.899556 33 H 5.689482 7.583945 7.137635 11.105057 7.960607 34 H 2.467022 4.186405 3.162198 7.043022 3.747607 35 H 2.120459 4.265964 4.329888 9.786537 5.693205 36 H 3.493614 1.080800 2.212833 6.609241 2.938542 37 H 4.822867 2.750339 2.726383 4.586660 2.160815 38 H 6.864118 5.083179 4.650530 2.668526 3.409674 39 H 6.173600 5.880491 4.631009 2.672029 3.408941 40 H 3.759045 4.020413 2.676339 4.598468 2.149768 41 H 4.895943 7.126721 6.261099 9.699811 6.873290 42 H 7.646496 10.046911 9.614028 13.865791 10.585830 43 H 6.503864 8.747597 8.633274 13.560358 9.826133 44 H 3.391176 5.110951 4.976093 9.815710 6.079981 45 H 2.538537 3.851862 3.471658 8.057853 4.408619 46 H 2.756593 4.809033 4.181381 8.532842 5.064016 47 H 2.706562 4.537152 4.425171 9.433297 5.599613 48 H 3.435122 5.729142 5.403305 10.202817 6.511441 21 22 23 24 25 21 C 0.000000 22 C 1.385675 0.000000 23 C 2.412026 1.402272 0.000000 24 C 2.789147 2.426581 1.401383 0.000000 25 C 2.415660 2.790490 2.412788 1.386545 0.000000 26 C 7.977231 9.013497 8.974330 7.877538 6.674291 27 C 8.648852 9.548377 9.309231 8.102189 7.028859 28 C 10.035259 10.933730 10.671080 9.444447 8.396971 29 C 10.789793 11.789327 11.654557 10.482610 9.352106 30 C 10.266719 11.368568 11.396966 10.317407 9.095318 31 C 8.908627 10.036255 10.125401 9.095657 7.839626 32 H 7.636950 8.050877 7.777483 7.043187 6.574936 33 H 8.968601 9.909090 9.950839 9.049318 8.015223 34 H 5.061605 5.945975 5.793657 4.686954 3.507445 35 H 6.794964 8.062284 8.387341 7.527120 6.153378 36 H 2.940983 4.260687 5.276658 5.282440 4.283494 37 H 1.085928 2.136961 3.392439 3.874750 3.403111 38 H 2.151517 1.085299 2.155804 3.407490 3.875716 39 H 3.874433 3.407814 2.155226 1.085321 2.151478 40 H 3.396127 3.875218 3.398724 2.147559 1.084774 41 H 8.202887 8.986277 8.615190 7.357293 6.387314 42 H 11.868992 12.856397 12.692968 11.501771 10.394276 43 H 10.994205 12.148893 12.261058 11.227425 9.971987 44 H 7.022390 8.176194 8.500186 7.739907 6.513089 45 H 5.323163 6.427615 6.747769 6.051205 4.866011 46 H 6.429124 7.407263 7.270284 6.100306 4.873301 47 H 6.816237 7.962966 8.093471 7.106292 5.795754 48 H 7.825937 8.918834 8.901138 7.775173 6.498328 26 27 28 29 30 26 C 0.000000 27 C 1.394432 0.000000 28 C 2.409849 1.387971 0.000000 29 C 2.824711 2.430121 1.388413 0.000000 30 C 2.443731 2.789184 2.387848 1.391754 0.000000 31 C 1.396326 2.383403 2.729630 2.396937 1.386204 32 H 5.571775 5.487184 6.306056 7.116007 7.182075 33 H 2.989486 3.377237 3.751323 3.807384 3.456412 34 H 3.193777 3.607896 4.995352 5.875799 5.633251 35 H 2.757312 4.045240 5.007574 5.056797 4.096105 36 H 7.272468 8.299951 9.595478 10.015345 9.187580 37 H 8.271463 9.084286 10.456395 11.095664 10.447886 38 H 9.987372 10.565110 11.950806 12.777106 12.312168 39 H 8.110633 8.150356 9.438674 10.570301 10.547024 40 H 5.866670 6.109878 7.456847 8.459407 8.291310 41 H 2.145093 1.082991 2.151098 3.407640 3.872057 42 H 3.909117 3.405644 2.147493 1.084667 2.166722 43 H 3.411418 3.873663 3.386642 2.167076 1.085048 44 H 2.711084 3.937629 4.861614 4.910522 3.989955 45 H 3.451618 4.469069 5.685091 6.099245 5.399197 46 H 3.329324 3.690769 4.799107 5.505088 5.269581 47 H 4.014930 4.757338 5.694843 6.019800 5.451225 48 H 2.667940 3.212431 3.980548 4.301639 3.905890 31 32 33 34 35 31 C 0.000000 32 H 6.463077 0.000000 33 H 3.022595 4.157389 0.000000 34 H 4.431262 4.800190 4.800419 0.000000 35 H 2.815092 7.094817 4.787318 3.515948 0.000000 36 H 7.816944 8.576802 8.518514 5.223568 5.213507 37 H 9.067480 8.099264 9.157131 5.587391 6.807478 38 H 10.966001 8.792107 10.750408 6.966425 8.935942 39 H 9.402282 7.103483 9.315454 4.983143 8.066797 40 H 7.092546 6.250312 7.429236 2.741398 5.604377 41 H 3.370408 5.085955 3.914699 3.164259 4.529055 42 H 3.392301 7.889195 4.569558 6.930114 6.067439 43 H 2.136292 7.998549 4.032743 6.554395 4.565070 44 H 2.767138 5.160416 2.733418 3.624304 2.602099 45 H 4.082675 4.580761 3.813208 2.537287 3.037164 46 H 4.264726 7.234182 6.100469 2.667871 3.062576 47 H 4.444877 8.479127 6.765199 3.926574 2.525892 48 H 3.092629 7.761360 5.618175 3.760972 2.483268 36 37 38 39 40 36 H 0.000000 37 H 2.330668 0.000000 38 H 4.731053 2.467682 0.000000 39 H 6.296379 4.959976 4.299968 0.000000 40 H 4.746911 4.296870 4.960464 2.483231 0.000000 41 H 8.201907 8.750112 10.023984 7.303484 5.426785 42 H 11.083784 12.180235 13.848278 11.548070 9.482357 43 H 9.694204 11.091215 13.061219 11.509610 9.208864 44 H 6.000215 7.019969 8.977184 8.266742 6.085870 45 H 4.753093 5.404594 7.238562 6.642301 4.578292 46 H 5.824956 6.875000 8.440418 6.319758 3.974626 47 H 5.436422 7.019699 8.906539 7.511018 5.109275 48 H 6.733793 8.116928 9.917225 8.031494 5.642559 41 42 43 44 45 41 H 0.000000 42 H 4.292212 0.000000 43 H 4.956568 2.528131 0.000000 44 H 4.423691 5.905327 4.471884 0.000000 45 H 4.544731 7.154061 6.047140 1.775763 0.000000 46 H 3.528990 6.471832 6.104900 4.763982 4.384990 47 H 4.924672 6.946389 6.032906 4.946427 4.832069 48 H 3.565940 5.209300 4.607581 4.432728 4.734096 46 47 48 46 H 0.000000 47 H 1.777615 0.000000 48 H 1.772243 1.774841 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344372 0.0740788 0.0661353 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03144 -24.78090 -24.76093 -19.19594 -14.45556 Alpha occ. eigenvalues -- -14.40592 -14.38413 -14.36704 -14.35147 -10.31532 Alpha occ. eigenvalues -- -10.31237 -10.30886 -10.30458 -10.28311 -10.27382 Alpha occ. eigenvalues -- -10.27014 -10.26870 -10.26609 -10.25946 -10.25679 Alpha occ. eigenvalues -- -10.25078 -10.25042 -10.24923 -10.24866 -10.24648 Alpha occ. eigenvalues -- -10.24501 -10.24459 -10.24171 -10.24086 -10.23366 Alpha occ. eigenvalues -- -10.21879 -8.04805 -5.99452 -5.99084 -5.98809 Alpha occ. eigenvalues -- -1.26444 -1.24944 -1.09917 -1.06433 -1.02122 Alpha occ. eigenvalues -- -0.93395 -0.92111 -0.90711 -0.90467 -0.86399 Alpha occ. eigenvalues -- -0.85157 -0.84873 -0.82630 -0.80330 -0.79349 Alpha occ. eigenvalues -- -0.78090 -0.76245 -0.75779 -0.69606 -0.68586 Alpha occ. eigenvalues -- -0.67245 -0.65544 -0.65187 -0.63422 -0.62662 Alpha occ. eigenvalues -- -0.61876 -0.60538 -0.58536 -0.58222 -0.56591 Alpha occ. eigenvalues -- -0.55555 -0.55326 -0.54490 -0.53284 -0.52019 Alpha occ. eigenvalues -- -0.50862 -0.50189 -0.49872 -0.49093 -0.48151 Alpha occ. eigenvalues -- -0.48026 -0.47781 -0.46729 -0.46052 -0.45932 Alpha occ. eigenvalues -- -0.45683 -0.45410 -0.44742 -0.44352 -0.44023 Alpha occ. eigenvalues -- -0.42930 -0.42343 -0.42091 -0.41264 -0.40234 Alpha occ. eigenvalues -- -0.39985 -0.39727 -0.39519 -0.38766 -0.38340 Alpha occ. eigenvalues -- -0.37381 -0.36732 -0.36715 -0.36242 -0.35889 Alpha occ. eigenvalues -- -0.34521 -0.33106 -0.32576 -0.31541 -0.30540 Alpha occ. eigenvalues -- -0.29874 -0.29383 -0.28993 -0.28001 -0.27603 Alpha occ. eigenvalues -- -0.26254 -0.25786 -0.25146 Alpha virt. eigenvalues -- -0.07327 -0.04619 -0.02944 -0.02572 -0.00931 Alpha virt. eigenvalues -- -0.00524 0.01764 0.02682 0.04484 0.06656 Alpha virt. eigenvalues -- 0.06814 0.07730 0.09202 0.09953 0.10208 Alpha virt. eigenvalues -- 0.10857 0.11830 0.12540 0.13141 0.13430 Alpha virt. eigenvalues -- 0.14343 0.14401 0.15166 0.15421 0.16094 Alpha virt. eigenvalues -- 0.16314 0.16662 0.17110 0.17250 0.17709 Alpha virt. eigenvalues -- 0.18072 0.18695 0.19056 0.19918 0.20676 Alpha virt. eigenvalues -- 0.21557 0.22298 0.22594 0.23262 0.24053 Alpha virt. eigenvalues -- 0.25148 0.25515 0.25941 0.26548 0.27785 Alpha virt. eigenvalues -- 0.28038 0.29091 0.29713 0.30830 0.31913 Alpha virt. eigenvalues -- 0.32273 0.33049 0.33487 0.34422 0.35840 Alpha virt. eigenvalues -- 0.36029 0.37717 0.38232 0.39544 0.40336 Alpha virt. eigenvalues -- 0.42463 0.43463 0.44017 0.46792 0.47101 Alpha virt. eigenvalues -- 0.48383 0.49086 0.49662 0.50229 0.50949 Alpha virt. eigenvalues -- 0.51594 0.52429 0.52727 0.53237 0.53350 Alpha virt. eigenvalues -- 0.53691 0.54318 0.54947 0.55297 0.55773 Alpha virt. eigenvalues -- 0.56239 0.56750 0.57321 0.57373 0.57813 Alpha virt. eigenvalues -- 0.58102 0.58712 0.59142 0.59410 0.59912 Alpha virt. eigenvalues -- 0.60461 0.60750 0.60973 0.61646 0.62359 Alpha virt. eigenvalues -- 0.63407 0.63663 0.64794 0.65275 0.65655 Alpha virt. eigenvalues -- 0.65960 0.66935 0.67794 0.68504 0.68581 Alpha virt. eigenvalues -- 0.69556 0.70648 0.71152 0.71820 0.73180 Alpha virt. eigenvalues -- 0.73325 0.73540 0.74202 0.74720 0.76105 Alpha virt. eigenvalues -- 0.76578 0.77173 0.77878 0.78416 0.78576 Alpha virt. eigenvalues -- 0.79158 0.79426 0.80275 0.80952 0.81322 Alpha virt. eigenvalues -- 0.81667 0.81847 0.82370 0.83132 0.83321 Alpha virt. eigenvalues -- 0.83997 0.84383 0.84943 0.85166 0.85758 Alpha virt. eigenvalues -- 0.86820 0.87145 0.87629 0.88010 0.88544 Alpha virt. eigenvalues -- 0.89012 0.89121 0.89864 0.90757 0.91581 Alpha virt. eigenvalues -- 0.92103 0.92424 0.93515 0.93939 0.94287 Alpha virt. eigenvalues -- 0.95457 0.95828 0.96257 0.97506 0.98121 Alpha virt. eigenvalues -- 0.99956 1.00434 1.01084 1.01484 1.01831 Alpha virt. eigenvalues -- 1.04029 1.05462 1.06738 1.08217 1.09629 Alpha virt. eigenvalues -- 1.10557 1.10682 1.11481 1.12256 1.13209 Alpha virt. eigenvalues -- 1.14093 1.15415 1.16137 1.17422 1.17660 Alpha virt. eigenvalues -- 1.18487 1.19709 1.20460 1.20711 1.21826 Alpha virt. eigenvalues -- 1.22563 1.23536 1.24589 1.26167 1.26444 Alpha virt. eigenvalues -- 1.27739 1.28752 1.30063 1.30339 1.31307 Alpha virt. eigenvalues -- 1.32651 1.33257 1.34270 1.35111 1.35974 Alpha virt. eigenvalues -- 1.36153 1.36435 1.37134 1.37278 1.37550 Alpha virt. eigenvalues -- 1.37881 1.38972 1.40121 1.40764 1.42757 Alpha virt. eigenvalues -- 1.43105 1.43483 1.44290 1.45661 1.46612 Alpha virt. eigenvalues -- 1.46917 1.48372 1.49162 1.50524 1.50751 Alpha virt. eigenvalues -- 1.51248 1.52153 1.52220 1.53950 1.54662 Alpha virt. eigenvalues -- 1.55938 1.56386 1.59741 1.60020 1.62545 Alpha virt. eigenvalues -- 1.63006 1.65473 1.67072 1.67986 1.69067 Alpha virt. eigenvalues -- 1.69921 1.73258 1.74974 1.75181 1.75399 Alpha virt. eigenvalues -- 1.76300 1.77277 1.77688 1.79033 1.79935 Alpha virt. eigenvalues -- 1.80083 1.80154 1.81501 1.82031 1.82643 Alpha virt. eigenvalues -- 1.83075 1.84238 1.84803 1.85689 1.86433 Alpha virt. eigenvalues -- 1.86629 1.88032 1.88823 1.89639 1.90250 Alpha virt. eigenvalues -- 1.91083 1.91619 1.92904 1.93325 1.93563 Alpha virt. eigenvalues -- 1.93850 1.94118 1.95062 1.95851 1.96089 Alpha virt. eigenvalues -- 1.96922 1.97148 1.97670 1.97876 1.98741 Alpha virt. eigenvalues -- 2.00128 2.01066 2.02613 2.03111 2.04533 Alpha virt. eigenvalues -- 2.04901 2.05923 2.06714 2.07129 2.07789 Alpha virt. eigenvalues -- 2.09027 2.09593 2.09978 2.10571 2.10921 Alpha virt. eigenvalues -- 2.11601 2.12952 2.14361 2.14996 2.16363 Alpha virt. eigenvalues -- 2.16832 2.18292 2.20176 2.22119 2.22368 Alpha virt. eigenvalues -- 2.22599 2.23586 2.25083 2.25907 2.26557 Alpha virt. eigenvalues -- 2.27021 2.28108 2.28300 2.29088 2.30276 Alpha virt. eigenvalues -- 2.30962 2.31646 2.32305 2.32656 2.32895 Alpha virt. eigenvalues -- 2.34989 2.35374 2.35862 2.36541 2.36738 Alpha virt. eigenvalues -- 2.38521 2.38899 2.39798 2.40762 2.40957 Alpha virt. eigenvalues -- 2.41130 2.42898 2.44051 2.44354 2.44994 Alpha virt. eigenvalues -- 2.47089 2.48001 2.48645 2.49361 2.49772 Alpha virt. eigenvalues -- 2.50692 2.51488 2.52398 2.53122 2.53557 Alpha virt. eigenvalues -- 2.55778 2.56278 2.57382 2.57715 2.57973 Alpha virt. eigenvalues -- 2.58904 2.59584 2.62378 2.62936 2.63730 Alpha virt. eigenvalues -- 2.63937 2.64180 2.65070 2.65253 2.65514 Alpha virt. eigenvalues -- 2.66772 2.68644 2.68967 2.69714 2.70521 Alpha virt. eigenvalues -- 2.71939 2.72909 2.74590 2.75479 2.75755 Alpha virt. eigenvalues -- 2.77648 2.77858 2.79973 2.81344 2.83212 Alpha virt. eigenvalues -- 2.84432 2.85429 2.85561 2.86337 2.87620 Alpha virt. eigenvalues -- 2.89558 2.91010 2.91481 2.93121 2.95104 Alpha virt. eigenvalues -- 2.96505 2.97253 3.02270 3.03686 3.04595 Alpha virt. eigenvalues -- 3.05677 3.07168 3.08730 3.09432 3.13014 Alpha virt. eigenvalues -- 3.14353 3.17660 3.18707 3.19103 3.21794 Alpha virt. eigenvalues -- 3.22834 3.24587 3.28914 3.29252 3.33394 Alpha virt. eigenvalues -- 3.36367 3.36698 3.38294 3.39597 3.45134 Alpha virt. eigenvalues -- 3.46671 3.48092 3.49319 3.50335 3.51215 Alpha virt. eigenvalues -- 3.52266 3.58337 3.59394 3.78595 3.80036 Alpha virt. eigenvalues -- 3.83651 3.95231 4.05370 4.07323 4.07605 Alpha virt. eigenvalues -- 4.10525 4.11962 4.13280 4.15523 4.16159 Alpha virt. eigenvalues -- 4.20402 4.23524 4.26431 4.28449 4.31956 Alpha virt. eigenvalues -- 4.35474 4.39154 4.40802 4.42618 4.44866 Alpha virt. eigenvalues -- 4.46576 4.48931 4.53680 4.64760 4.65522 Alpha virt. eigenvalues -- 4.69060 4.75738 4.87602 4.91871 5.32445 Alpha virt. eigenvalues -- 5.75683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.313168 -0.000070 0.000000 -0.000464 -0.000012 -0.000004 2 F -0.000070 9.103543 0.000000 0.000018 -0.000023 -0.000001 3 F 0.000000 0.000000 9.076596 0.000000 -0.000000 -0.000000 4 O -0.000464 0.000018 0.000000 8.217183 -0.004031 0.002775 5 N -0.000012 -0.000023 -0.000000 -0.004031 6.757661 0.280807 6 N -0.000004 -0.000001 -0.000000 0.002775 0.280807 6.788320 7 N -0.000000 -0.000000 0.000000 -0.000097 -0.076784 -0.063039 8 N -0.081779 -0.000000 0.000000 -0.017534 -0.000028 -0.000040 9 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000480 -0.115634 0.461213 11 C 0.000000 0.000030 -0.000002 0.001106 0.357181 -0.107191 12 C 0.001606 -0.006809 0.000000 -0.059364 0.252910 -0.056702 13 C 0.001076 0.001768 -0.000033 0.236756 -0.057434 -0.003017 14 C -0.059055 -0.007850 0.000000 -0.047023 0.004271 -0.000012 15 C 0.001077 -0.000110 -0.000000 -0.006405 -0.000102 0.000000 16 C 0.306691 0.000284 -0.000000 -0.011388 0.000062 -0.000059 17 C 0.310388 -0.000000 0.000000 -0.000047 0.000001 0.000002 18 C -0.084591 0.000000 0.000000 0.000558 -0.000001 -0.000000 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003268 0.000000 -0.000000 0.000104 0.000000 -0.000007 21 C 0.000256 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000048 -0.000000 -0.000000 -0.000142 0.000000 0.000005 26 C -0.000243 -0.060818 0.003587 -0.051298 -0.004312 0.000056 27 C 0.000004 0.002882 -0.037861 -0.008787 0.000855 0.000047 28 C 0.000000 -0.000062 0.290541 0.000746 -0.000016 0.000002 29 C 0.000000 0.002921 -0.043176 -0.000009 0.000019 0.000000 30 C -0.000001 -0.042823 0.003320 -0.000062 -0.000003 0.000001 31 C -0.000027 0.277753 0.000117 0.003113 -0.001257 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000005 0.005726 -0.051518 33 H -0.000000 -0.000148 -0.000001 0.000040 -0.048117 0.003021 34 H 0.000991 0.000002 0.000000 0.285603 -0.000764 0.003356 35 H -0.001648 0.016824 -0.000000 0.003473 0.000000 -0.000002 36 H -0.030220 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000065 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000037 -0.000000 0.000000 0.000188 0.000000 -0.000006 41 H 0.000000 -0.000014 -0.000806 0.015036 -0.000087 0.000018 42 H -0.000000 -0.000019 -0.000879 0.000000 0.000000 0.000000 43 H 0.000000 0.000074 -0.000018 0.000000 0.000000 0.000000 44 H 0.000149 0.014593 -0.000000 0.003348 -0.033658 0.003072 45 H -0.000975 0.000125 -0.000000 -0.002198 -0.032283 0.006214 46 H 0.000125 -0.000005 0.000000 0.012639 -0.000002 -0.000001 47 H 0.002492 -0.000003 0.000000 0.000188 0.000001 0.000000 48 H -0.000252 0.000060 -0.000000 0.000049 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081779 -0.000000 -0.000000 0.000000 0.001606 2 F -0.000000 -0.000000 0.000000 0.000000 0.000030 -0.006809 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000097 -0.017534 -0.000000 0.000480 0.001106 -0.059364 5 N -0.076784 -0.000028 -0.000000 -0.115634 0.357181 0.252910 6 N -0.063039 -0.000040 -0.000000 0.461213 -0.107191 -0.056702 7 N 6.722395 0.000000 0.000000 0.450860 0.511552 0.006164 8 N 0.000000 6.962675 -0.000000 0.000001 -0.000004 -0.005906 9 N 0.000000 -0.000000 6.672940 -0.000000 -0.000000 0.000000 10 C 0.450860 0.000001 -0.000000 4.713664 -0.125149 0.009663 11 C 0.511552 -0.000004 -0.000000 -0.125149 4.729499 -0.039396 12 C 0.006164 -0.005906 0.000000 0.009663 -0.039396 5.088356 13 C 0.000003 -0.002646 0.000000 0.000341 -0.004711 0.331484 14 C -0.000001 -0.061763 0.000000 0.000005 0.000161 -0.072672 15 C 0.000000 -0.005224 -0.000000 -0.000000 -0.000001 0.005307 16 C -0.000000 0.403278 0.000000 0.000002 -0.000012 -0.007531 17 C 0.000000 -0.102998 -0.000000 0.000000 0.000000 -0.000108 18 C 0.000000 0.425164 -0.000000 -0.000000 -0.000000 0.000023 19 C -0.000000 -0.000000 0.894394 -0.000000 -0.000000 0.000000 20 C -0.000000 -0.064048 0.000013 -0.000000 -0.000000 0.000030 21 C -0.000000 0.004676 -0.000093 -0.000000 -0.000000 0.000000 22 C 0.000000 -0.000123 -0.000206 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000010 -0.095989 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000613 -0.000146 -0.000000 0.000000 -0.000000 25 C 0.000000 -0.007307 -0.000093 0.000000 0.000000 -0.000005 26 C -0.000265 0.000042 -0.000000 -0.000079 0.003199 -0.070599 27 C -0.000365 -0.000001 -0.000000 0.000100 0.002512 -0.000386 28 C -0.000054 0.000000 0.000000 0.000004 0.000067 0.000007 29 C -0.000003 -0.000000 0.000000 -0.000000 -0.000141 -0.000003 30 C 0.000007 0.000000 0.000000 -0.000001 -0.000575 -0.000048 31 C 0.000061 0.000005 0.000000 0.000002 -0.000687 -0.000453 32 H -0.043682 0.000000 0.000000 0.404437 0.006599 -0.000144 33 H -0.029785 -0.000000 -0.000000 0.006304 0.388747 0.002982 34 H 0.000007 0.049113 0.000000 0.000027 0.000075 -0.003226 35 H 0.000000 0.004182 -0.000000 -0.000000 -0.000003 -0.000989 36 H 0.000000 0.004266 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 0.000018 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000591 0.000000 0.000000 -0.000000 39 H 0.000000 -0.000001 0.000552 0.000000 0.000000 -0.000000 40 H -0.000000 0.009807 -0.000000 -0.000000 -0.000000 0.000007 41 H 0.000021 0.000003 -0.000000 0.000068 -0.000078 0.000425 42 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000004 0.000006 44 H 0.000077 0.000203 0.000000 -0.000217 -0.000373 0.364781 45 H -0.000186 0.001678 -0.000000 -0.000154 0.004269 0.376367 46 H 0.000000 0.004590 -0.000000 -0.000000 -0.000000 0.000476 47 H 0.000000 -0.000266 0.000000 -0.000000 0.000000 -0.000072 48 H -0.000000 0.000113 -0.000000 -0.000000 0.000001 0.000076 13 14 15 16 17 18 1 S 0.001076 -0.059055 0.001077 0.306691 0.310388 -0.084591 2 F 0.001768 -0.007850 -0.000110 0.000284 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.236756 -0.047023 -0.006405 -0.011388 -0.000047 0.000558 5 N -0.057434 0.004271 -0.000102 0.000062 0.000001 -0.000001 6 N -0.003017 -0.000012 0.000000 -0.000059 0.000002 -0.000000 7 N 0.000003 -0.000001 0.000000 -0.000000 0.000000 0.000000 8 N -0.002646 -0.061763 -0.005224 0.403278 -0.102998 0.425164 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000341 0.000005 -0.000000 0.000002 0.000000 -0.000000 11 C -0.004711 0.000161 -0.000001 -0.000012 0.000000 -0.000000 12 C 0.331484 -0.072672 0.005307 -0.007531 -0.000108 0.000023 13 C 4.945385 0.321441 -0.044653 -0.032334 -0.000040 0.000362 14 C 0.321441 5.220397 0.348098 0.316062 0.002733 0.005040 15 C -0.044653 0.348098 5.025579 -0.059154 -0.000024 0.000033 16 C -0.032334 0.316062 -0.059154 5.175361 -0.064502 -0.062805 17 C -0.000040 0.002733 -0.000024 -0.064502 5.455235 0.509103 18 C 0.000362 0.005040 0.000033 -0.062805 0.509103 4.677271 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 20 C -0.000029 -0.000089 0.000008 0.013420 -0.074142 0.354897 21 C -0.000000 0.000003 -0.000000 -0.000088 -0.018032 -0.045883 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000181 0.006425 23 C -0.000000 0.000000 0.000000 0.000001 0.000001 0.000573 24 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000194 0.006785 25 C 0.000009 -0.000028 -0.000004 -0.000054 0.010179 -0.042910 26 C 0.291595 -0.050460 -0.010819 0.006349 0.000000 0.000008 27 C -0.037479 0.001316 0.000878 -0.000108 -0.000000 -0.000000 28 C 0.004957 -0.000028 -0.000002 0.000001 0.000000 -0.000000 29 C -0.000135 0.000019 0.000013 0.000000 -0.000000 -0.000000 30 C 0.006546 -0.000212 -0.000103 -0.000001 0.000000 0.000000 31 C -0.056405 -0.004937 -0.001992 0.000155 0.000000 0.000000 32 H 0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000403 0.000010 0.000000 0.000001 -0.000000 -0.000000 34 H -0.028324 -0.006735 0.000375 -0.006277 0.000459 0.000461 35 H -0.028331 0.368574 -0.033493 -0.038051 0.000025 0.000032 36 H 0.000001 -0.000044 0.000001 0.002374 0.363582 -0.006455 37 H 0.000000 0.000000 -0.000000 -0.000007 0.004892 -0.010250 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000168 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000158 40 H -0.000035 0.000001 0.000001 -0.000188 0.000352 -0.011537 41 H -0.014071 0.000429 0.000043 -0.000008 0.000000 -0.000000 42 H 0.000006 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000136 -0.000000 0.000001 -0.000000 0.000000 -0.000000 44 H -0.034097 0.001905 -0.000139 0.000271 0.000002 -0.000016 45 H -0.034518 -0.009792 0.000028 0.005303 -0.000126 0.000854 46 H -0.006983 -0.033847 0.387364 -0.009420 -0.000004 0.000047 47 H 0.004793 -0.031444 0.382505 -0.003773 -0.000090 -0.000027 48 H -0.008732 -0.030671 0.383226 0.005811 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.003268 0.000256 0.000002 -0.000001 0.000017 2 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000104 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 6 N -0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.064048 0.004676 -0.000123 -0.000010 0.000613 9 N 0.894394 0.000013 -0.000093 -0.000206 -0.095989 -0.000146 10 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000030 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000029 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000089 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000008 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013420 -0.000088 0.000002 0.000001 -0.000017 17 C -0.000000 -0.074142 -0.018032 0.000181 0.000001 -0.000194 18 C -0.000001 0.354897 -0.045883 0.006425 0.000573 0.006785 19 C 4.686756 0.001102 0.005218 -0.041514 0.243356 -0.041377 20 C 0.001102 4.804600 0.542942 -0.028863 -0.021874 -0.030123 21 C 0.005218 0.542942 4.950773 0.505495 -0.039122 -0.048223 22 C -0.041514 -0.028863 0.505495 4.857871 0.542428 -0.032258 23 C 0.243356 -0.021874 -0.039122 0.542428 4.880832 0.539013 24 C -0.041377 -0.030123 -0.048223 -0.032258 0.539013 4.874690 25 C 0.004914 0.506847 -0.059077 -0.046544 -0.037217 0.490146 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000000 -0.000881 -0.000008 -0.000000 -0.000000 0.000027 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.005172 0.002590 0.000033 0.000001 0.000001 37 H -0.000209 -0.037029 0.370328 -0.033183 0.003439 0.000527 38 H -0.005534 0.002750 -0.030906 0.377343 -0.037315 0.004111 39 H -0.005682 0.002733 0.000520 0.004123 -0.038186 0.378548 40 H -0.000185 -0.036238 0.004629 0.000507 0.003397 -0.034370 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H 0.000000 -0.000034 -0.000001 0.000000 0.000000 -0.000000 46 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000048 -0.000243 0.000004 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060818 0.002882 -0.000062 0.002921 -0.042823 3 F -0.000000 0.003587 -0.037861 0.290541 -0.043176 0.003320 4 O -0.000142 -0.051298 -0.008787 0.000746 -0.000009 -0.000062 5 N 0.000000 -0.004312 0.000855 -0.000016 0.000019 -0.000003 6 N 0.000005 0.000056 0.000047 0.000002 0.000000 0.000001 7 N 0.000000 -0.000265 -0.000365 -0.000054 -0.000003 0.000007 8 N -0.007307 0.000042 -0.000001 0.000000 -0.000000 0.000000 9 N -0.000093 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000079 0.000100 0.000004 -0.000000 -0.000001 11 C 0.000000 0.003199 0.002512 0.000067 -0.000141 -0.000575 12 C -0.000005 -0.070599 -0.000386 0.000007 -0.000003 -0.000048 13 C 0.000009 0.291595 -0.037479 0.004957 -0.000135 0.006546 14 C -0.000028 -0.050460 0.001316 -0.000028 0.000019 -0.000212 15 C -0.000004 -0.010819 0.000878 -0.000002 0.000013 -0.000103 16 C -0.000054 0.006349 -0.000108 0.000001 0.000000 -0.000001 17 C 0.010179 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.042910 0.000008 -0.000000 -0.000000 -0.000000 0.000000 19 C 0.004914 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.506847 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.059077 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 C -0.046544 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 C -0.037217 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.490146 -0.000000 0.000000 0.000000 0.000000 -0.000000 25 C 4.962159 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.255430 0.437487 -0.009300 -0.022361 -0.069692 27 C -0.000000 0.437487 5.125851 0.459583 -0.082140 -0.034266 28 C -0.000000 -0.009300 0.459583 4.502417 0.502914 -0.014975 29 C 0.000000 -0.022361 -0.082140 0.502914 5.068832 0.437708 30 C -0.000000 -0.069692 -0.034266 -0.014975 0.437708 5.036083 31 C -0.000000 0.425307 -0.032716 -0.039438 -0.031485 0.521691 32 H 0.000000 -0.000000 0.000002 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000206 -0.000987 -0.000024 0.000302 0.001685 34 H 0.000527 0.006471 0.000256 -0.000004 0.000000 0.000003 35 H 0.000000 -0.008661 -0.000218 0.000008 -0.000018 0.000273 36 H -0.000156 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004764 -0.000000 0.000000 0.000000 -0.000000 0.000000 38 H 0.000534 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.030441 0.000000 -0.000000 0.000000 0.000000 -0.000000 40 H 0.375546 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027602 0.369689 -0.034226 0.005224 -0.000167 42 H -0.000000 -0.000060 0.005567 -0.030982 0.371139 -0.032430 43 H 0.000000 0.005492 0.000203 0.002847 -0.029255 0.366082 44 H 0.000000 -0.009044 -0.000034 0.000006 -0.000010 0.000129 45 H -0.000003 0.005601 -0.000089 0.000001 -0.000000 -0.000000 46 H -0.000013 -0.001816 0.000437 0.000000 -0.000001 0.000004 47 H 0.000000 0.000034 0.000013 0.000001 -0.000000 0.000000 48 H 0.000000 0.008364 0.000211 -0.000098 -0.000023 -0.000078 31 32 33 34 35 36 1 S -0.000027 0.000000 -0.000000 0.000991 -0.001648 -0.030220 2 F 0.277753 -0.000000 -0.000148 0.000002 0.016824 0.000000 3 F 0.000117 -0.000000 -0.000001 0.000000 -0.000000 0.000000 4 O 0.003113 0.000005 0.000040 0.285603 0.003473 0.000000 5 N -0.001257 0.005726 -0.048117 -0.000764 0.000000 0.000000 6 N -0.000012 -0.051518 0.003021 0.003356 -0.000002 0.000000 7 N 0.000061 -0.043682 -0.029785 0.000007 0.000000 0.000000 8 N 0.000005 0.000000 -0.000000 0.049113 0.004182 0.004266 9 N 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000002 0.404437 0.006304 0.000027 -0.000000 0.000000 11 C -0.000687 0.006599 0.388747 0.000075 -0.000003 0.000000 12 C -0.000453 -0.000144 0.002982 -0.003226 -0.000989 -0.000000 13 C -0.056405 0.000003 -0.000403 -0.028324 -0.028331 0.000001 14 C -0.004937 -0.000000 0.000010 -0.006735 0.368574 -0.000044 15 C -0.001992 0.000000 0.000000 0.000375 -0.033493 0.000001 16 C 0.000155 -0.000000 0.000001 -0.006277 -0.038051 0.002374 17 C 0.000000 -0.000000 -0.000000 0.000459 0.000025 0.363582 18 C 0.000000 0.000000 -0.000000 0.000461 0.000032 -0.006455 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 0.000000 -0.000881 0.000003 -0.005172 21 C -0.000000 -0.000000 0.000000 -0.000008 -0.000000 0.002590 22 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000033 23 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000027 0.000000 0.000001 25 C -0.000000 0.000000 -0.000000 0.000527 0.000000 -0.000156 26 C 0.425307 -0.000000 0.000206 0.006471 -0.008661 -0.000000 27 C -0.032716 0.000002 -0.000987 0.000256 -0.000218 0.000000 28 C -0.039438 0.000000 -0.000024 -0.000004 0.000008 -0.000000 29 C -0.031485 -0.000000 0.000302 0.000000 -0.000018 0.000000 30 C 0.521691 -0.000000 0.001685 0.000003 0.000273 -0.000000 31 C 4.638350 -0.000000 0.002094 -0.000136 0.000976 -0.000000 32 H -0.000000 0.534692 -0.000119 -0.000001 0.000000 -0.000000 33 H 0.002094 -0.000119 0.515794 -0.000004 -0.000001 -0.000000 34 H -0.000136 -0.000001 -0.000004 0.341411 -0.000025 -0.000003 35 H 0.000976 0.000000 -0.000001 -0.000025 0.562160 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.486184 37 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.002244 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 0.001244 0.000000 -0.000006 41 H 0.004606 0.000000 0.000008 -0.000223 -0.000023 0.000000 42 H 0.003535 -0.000000 0.000001 -0.000000 0.000000 -0.000000 43 H -0.030493 0.000000 0.000023 -0.000000 0.000003 0.000000 44 H -0.000841 0.000006 0.000807 0.000108 0.000752 0.000000 45 H 0.000115 -0.000022 -0.000133 0.002346 0.000189 -0.000003 46 H 0.000044 -0.000000 -0.000000 -0.000135 0.004810 -0.000000 47 H 0.000072 -0.000000 0.000000 -0.000043 -0.003195 0.000000 48 H 0.001346 -0.000000 0.000000 -0.000029 -0.003266 -0.000000 37 38 39 40 41 42 1 S -0.000065 -0.000000 -0.000000 0.000037 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000014 -0.000019 3 F 0.000000 0.000000 -0.000000 0.000000 -0.000806 -0.000879 4 O 0.000000 -0.000000 -0.000000 0.000188 0.015036 0.000000 5 N 0.000000 -0.000000 -0.000000 0.000000 -0.000087 0.000000 6 N -0.000000 0.000000 0.000000 -0.000006 0.000018 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000021 0.000000 8 N 0.000018 0.000001 -0.000001 0.009807 0.000003 0.000000 9 N -0.000000 0.000591 0.000552 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000068 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000078 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000425 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000035 -0.014071 0.000006 14 C 0.000000 0.000000 -0.000000 0.000001 0.000429 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000043 0.000000 16 C -0.000007 -0.000000 -0.000000 -0.000188 -0.000008 0.000000 17 C 0.004892 0.000002 0.000002 0.000352 0.000000 0.000000 18 C -0.010250 -0.000168 -0.000158 -0.011537 -0.000000 -0.000000 19 C -0.000209 -0.005534 -0.005682 -0.000185 -0.000000 0.000000 20 C -0.037029 0.002750 0.002733 -0.036238 -0.000000 -0.000000 21 C 0.370328 -0.030906 0.000520 0.004629 -0.000000 -0.000000 22 C -0.033183 0.377343 0.004123 0.000507 -0.000000 -0.000000 23 C 0.003439 -0.037315 -0.038186 0.003397 -0.000000 -0.000000 24 C 0.000527 0.004111 0.378548 -0.034370 0.000000 0.000000 25 C 0.004764 0.000534 -0.030441 0.375546 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.027602 -0.000060 27 C 0.000000 -0.000000 -0.000000 0.000000 0.369689 0.005567 28 C 0.000000 -0.000000 0.000000 0.000000 -0.034226 -0.030982 29 C -0.000000 0.000000 0.000000 -0.000000 0.005224 0.371139 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000167 -0.032430 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004606 0.003535 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000008 0.000001 34 H -0.000000 0.000000 -0.000001 0.001244 -0.000223 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000023 0.000000 36 H 0.002244 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.564799 -0.004456 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004456 0.535319 -0.000140 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000140 0.531615 -0.004149 0.000000 0.000000 40 H -0.000145 0.000015 -0.004149 0.532306 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.494990 -0.000123 42 H -0.000000 0.000000 0.000000 0.000000 -0.000123 0.533753 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000010 -0.005191 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000027 0.000000 45 H -0.000000 -0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000090 0.000040 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000010 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000149 -0.000975 0.000125 0.002492 -0.000252 2 F 0.000074 0.014593 0.000125 -0.000005 -0.000003 0.000060 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003348 -0.002198 0.012639 0.000188 0.000049 5 N 0.000000 -0.033658 -0.032283 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003072 0.006214 -0.000001 0.000000 -0.000000 7 N 0.000000 0.000077 -0.000186 0.000000 0.000000 -0.000000 8 N 0.000000 0.000203 0.001678 0.004590 -0.000266 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 -0.000154 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000373 0.004269 -0.000000 0.000000 0.000001 12 C 0.000006 0.364781 0.376367 0.000476 -0.000072 0.000076 13 C -0.000136 -0.034097 -0.034518 -0.006983 0.004793 -0.008732 14 C -0.000000 0.001905 -0.009792 -0.033847 -0.031444 -0.030671 15 C 0.000001 -0.000139 0.000028 0.387364 0.382505 0.383226 16 C -0.000000 0.000271 0.005303 -0.009420 -0.003773 0.005811 17 C 0.000000 0.000002 -0.000126 -0.000004 -0.000090 0.000001 18 C -0.000000 -0.000016 0.000854 0.000047 -0.000027 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000034 -0.000004 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000003 -0.000013 0.000000 0.000000 26 C 0.005492 -0.009044 0.005601 -0.001816 0.000034 0.008364 27 C 0.000203 -0.000034 -0.000089 0.000437 0.000013 0.000211 28 C 0.002847 0.000006 0.000001 0.000000 0.000001 -0.000098 29 C -0.029255 -0.000010 -0.000000 -0.000001 -0.000000 -0.000023 30 C 0.366082 0.000129 -0.000000 0.000004 0.000000 -0.000078 31 C -0.030493 -0.000841 0.000115 0.000044 0.000072 0.001346 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000023 0.000807 -0.000133 -0.000000 0.000000 0.000000 34 H -0.000000 0.000108 0.002346 -0.000135 -0.000043 -0.000029 35 H 0.000003 0.000752 0.000189 0.004810 -0.003195 -0.003266 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000090 0.000000 -0.000000 41 H 0.000010 -0.000027 -0.000018 0.000040 0.000002 -0.000010 42 H -0.005191 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.535253 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.548846 -0.021981 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021981 0.523467 -0.000008 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000008 0.530550 -0.026564 -0.024304 47 H -0.000000 -0.000001 -0.000003 -0.026564 0.563370 -0.026766 48 H -0.000001 -0.000005 -0.000002 -0.024304 -0.026766 0.544232 Mulliken charges: 1 1 S 0.318010 2 F -0.302121 3 F -0.291385 4 O -0.574558 5 N -0.284945 6 N -0.267298 7 N -0.476885 8 N -0.520746 9 N -0.471963 10 C 0.194065 11 C 0.273330 12 C -0.116255 13 C 0.248022 14 C -0.173802 15 C -0.372313 16 C 0.060350 17 C -0.396832 18 C 0.277166 19 C 0.258762 20 C 0.065818 21 C -0.145998 22 C -0.111720 23 C 0.056673 24 C -0.107768 25 C -0.131685 26 C -0.051798 27 C -0.172457 28 C 0.365106 29 C -0.180330 30 C -0.178096 31 C 0.321537 32 H 0.144017 33 H 0.157697 34 H 0.353957 35 H 0.155642 36 H 0.180788 37 H 0.134315 38 H 0.157854 39 H 0.160650 40 H 0.158736 41 H 0.186872 42 H 0.155684 43 H 0.155101 44 H 0.161400 45 H 0.175975 46 H 0.161907 47 H 0.138774 48 H 0.150749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318010 2 F -0.302121 3 F -0.291385 4 O -0.220601 5 N -0.284945 6 N -0.267298 7 N -0.476885 8 N -0.520746 9 N -0.471963 10 C 0.338081 11 C 0.431027 12 C 0.221120 13 C 0.248022 14 C -0.018160 15 C 0.079117 16 C 0.060350 17 C -0.216045 18 C 0.277166 19 C 0.258762 20 C 0.065818 21 C -0.011682 22 C 0.046134 23 C 0.056673 24 C 0.052882 25 C 0.027050 26 C -0.051798 27 C 0.014414 28 C 0.365106 29 C -0.024646 30 C -0.022995 31 C 0.321537 Electronic spatial extent (au): = 99678.9373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1087 Y= 0.2330 Z= -2.4370 Tot= 8.4702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.0751 YY= -195.2596 ZZ= -217.1499 XY= -67.1371 XZ= -63.0903 YZ= -7.8762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7531 YY= 7.5686 ZZ= -14.3217 XY= -67.1371 XZ= -63.0903 YZ= -7.8762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.0067 YYY= -5000.5605 ZZZ= -3642.9728 XYY= -721.4427 XXY= -1645.1259 XXZ= -1165.0469 XZZ= -738.4787 YZZ= -1539.0499 YYZ= -1194.8751 XYZ= -392.5436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4082.2306 YYYY= -90889.5196 ZZZZ= -54854.1637 XXXY= -1952.8807 XXXZ= -2487.9147 YYYX= -8728.0343 YYYZ= -26624.6318 ZZZX= -9593.4243 ZZZY= -23405.0476 XXYY= -15766.4765 XXZZ= -10277.8591 YYZZ= -21533.3840 XXYZ= -8261.6419 YYXZ= -3618.0122 ZZXY= -4006.1093 N-N= 3.136882078018D+03 E-N=-1.047402444428D+04 KE= 1.781426205740D+03 ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Mar 10 14:24:37 2024. Job cpu time: 2 days 18 hours 14 minutes 13.7 seconds. Elapsed time: 0 days 16 hours 35 minutes 4.1 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1